Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_acetonitrile.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-95978.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= 95980. 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 18-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01036 SCF Done: E(RwB97XD) = -1794.99582976 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08840 -24.85632 -24.84734 -19.27850 -14.55651 Alpha occ. eigenvalues -- -14.49447 -14.46453 -14.46216 -14.45674 -10.40411 Alpha occ. eigenvalues -- -10.40032 -10.38821 -10.37836 -10.37797 -10.35949 Alpha occ. eigenvalues -- -10.35646 -10.35511 -10.35250 -10.35095 -10.34158 Alpha occ. eigenvalues -- -10.33695 -10.33065 -10.33009 -10.32922 -10.32422 Alpha occ. eigenvalues -- -10.32178 -10.32155 -10.31979 -10.31756 -10.31430 Alpha occ. eigenvalues -- -10.29155 -8.10792 -6.05697 -6.05331 -6.05030 Alpha occ. eigenvalues -- -1.34211 -1.33844 -1.20264 -1.14509 -1.08306 Alpha occ. eigenvalues -- -1.02168 -1.01953 -0.98465 -0.98363 -0.95866 Alpha occ. eigenvalues -- -0.92928 -0.91046 -0.90156 -0.87431 -0.86805 Alpha occ. eigenvalues -- -0.86654 -0.84658 -0.82987 -0.77254 -0.75522 Alpha occ. eigenvalues -- -0.73728 -0.73610 -0.73437 -0.72356 -0.70382 Alpha occ. eigenvalues -- -0.69694 -0.68364 -0.66117 -0.65488 -0.64132 Alpha occ. eigenvalues -- -0.63561 -0.63143 -0.61360 -0.61037 -0.59121 Alpha occ. eigenvalues -- -0.58675 -0.57772 -0.56983 -0.56615 -0.56104 Alpha occ. eigenvalues -- -0.55628 -0.54812 -0.53981 -0.53728 -0.53107 Alpha occ. eigenvalues -- -0.52638 -0.52397 -0.52195 -0.51926 -0.51256 Alpha occ. eigenvalues -- -0.50269 -0.49433 -0.49019 -0.47963 -0.47634 Alpha occ. eigenvalues -- -0.46554 -0.46296 -0.45781 -0.45384 -0.45040 Alpha occ. eigenvalues -- -0.44877 -0.44576 -0.44326 -0.44075 -0.43227 Alpha occ. eigenvalues -- -0.42303 -0.41330 -0.38870 -0.38083 -0.37793 Alpha occ. eigenvalues -- -0.37608 -0.36374 -0.35836 -0.35400 -0.34935 Alpha occ. eigenvalues -- -0.34154 -0.32652 -0.30303 Alpha virt. eigenvalues -- -0.00103 0.03780 0.05151 0.05352 0.06253 Alpha virt. eigenvalues -- 0.06842 0.08438 0.10493 0.11046 0.11705 Alpha virt. eigenvalues -- 0.15660 0.16259 0.17426 0.18120 0.18199 Alpha virt. eigenvalues -- 0.19846 0.20242 0.20713 0.21190 0.22272 Alpha virt. eigenvalues -- 0.22327 0.22860 0.23012 0.23386 0.24299 Alpha virt. eigenvalues -- 0.24762 0.24953 0.25105 0.25886 0.26089 Alpha virt. eigenvalues -- 0.26566 0.27322 0.27869 0.28308 0.28811 Alpha virt. eigenvalues -- 0.29308 0.29720 0.29968 0.31152 0.32205 Alpha virt. eigenvalues -- 0.32872 0.33026 0.33583 0.34597 0.34946 Alpha virt. eigenvalues -- 0.36523 0.37541 0.37968 0.38012 0.39831 Alpha virt. eigenvalues -- 0.40474 0.41056 0.42169 0.43048 0.44494 Alpha virt. eigenvalues -- 0.45414 0.45801 0.46626 0.47816 0.48076 Alpha virt. eigenvalues -- 0.51131 0.51565 0.51907 0.53104 0.56134 Alpha virt. eigenvalues -- 0.56377 0.57651 0.57809 0.58602 0.59571 Alpha virt. eigenvalues -- 0.59676 0.59909 0.60353 0.60868 0.61897 Alpha virt. eigenvalues -- 0.62049 0.62592 0.62754 0.62932 0.64022 Alpha virt. eigenvalues -- 0.64349 0.65078 0.65409 0.66132 0.66212 Alpha virt. eigenvalues -- 0.66426 0.66707 0.67165 0.67468 0.67927 Alpha virt. eigenvalues -- 0.68814 0.69000 0.69780 0.69940 0.70921 Alpha virt. eigenvalues -- 0.71356 0.72721 0.73058 0.73087 0.73417 Alpha virt. eigenvalues -- 0.73933 0.74286 0.74436 0.74726 0.75843 Alpha virt. eigenvalues -- 0.76568 0.77862 0.78727 0.79662 0.80352 Alpha virt. eigenvalues -- 0.80579 0.81641 0.82496 0.82837 0.83924 Alpha virt. eigenvalues -- 0.84609 0.85307 0.86177 0.86535 0.86949 Alpha virt. eigenvalues -- 0.87155 0.87673 0.88028 0.88729 0.89174 Alpha virt. eigenvalues -- 0.89532 0.90440 0.90711 0.91184 0.91699 Alpha virt. eigenvalues -- 0.91934 0.92332 0.92410 0.93689 0.94249 Alpha virt. eigenvalues -- 0.94829 0.94928 0.95952 0.96249 0.96309 Alpha virt. eigenvalues -- 0.97081 0.97490 0.98099 0.98647 0.99386 Alpha virt. eigenvalues -- 1.00351 1.01307 1.01747 1.03015 1.03707 Alpha virt. eigenvalues -- 1.03804 1.04637 1.06122 1.06374 1.06966 Alpha virt. eigenvalues -- 1.07503 1.07953 1.08462 1.09954 1.10586 Alpha virt. eigenvalues -- 1.12018 1.12633 1.13117 1.15286 1.16718 Alpha virt. eigenvalues -- 1.17908 1.19460 1.20307 1.21350 1.21854 Alpha virt. eigenvalues -- 1.23199 1.23629 1.24750 1.24899 1.25903 Alpha virt. eigenvalues -- 1.26963 1.27654 1.29220 1.29867 1.30253 Alpha virt. eigenvalues -- 1.31107 1.31218 1.32153 1.33762 1.35121 Alpha virt. eigenvalues -- 1.35916 1.36910 1.37400 1.39063 1.39447 Alpha virt. eigenvalues -- 1.40196 1.40935 1.42741 1.43494 1.44188 Alpha virt. eigenvalues -- 1.44849 1.45203 1.45477 1.46076 1.46353 Alpha virt. eigenvalues -- 1.46616 1.47218 1.47730 1.48255 1.49544 Alpha virt. eigenvalues -- 1.51078 1.51342 1.51718 1.52732 1.53524 Alpha virt. eigenvalues -- 1.54210 1.55785 1.56550 1.57294 1.58408 Alpha virt. eigenvalues -- 1.59928 1.60035 1.60113 1.61491 1.62311 Alpha virt. eigenvalues -- 1.65216 1.67280 1.68746 1.70845 1.71335 Alpha virt. eigenvalues -- 1.72729 1.74016 1.75790 1.76871 1.78587 Alpha virt. eigenvalues -- 1.80367 1.81443 1.83179 1.83486 1.83700 Alpha virt. eigenvalues -- 1.84700 1.85297 1.85496 1.86760 1.87880 Alpha virt. eigenvalues -- 1.88502 1.88845 1.89298 1.89828 1.90209 Alpha virt. eigenvalues -- 1.90438 1.91491 1.93160 1.93902 1.94543 Alpha virt. eigenvalues -- 1.95524 1.96804 1.97248 1.98419 1.99772 Alpha virt. eigenvalues -- 2.00085 2.00731 2.01046 2.01436 2.01717 Alpha virt. eigenvalues -- 2.01958 2.02487 2.03583 2.04235 2.04928 Alpha virt. eigenvalues -- 2.05095 2.05980 2.06545 2.07025 2.08360 Alpha virt. eigenvalues -- 2.09195 2.09408 2.10385 2.12252 2.13607 Alpha virt. eigenvalues -- 2.13883 2.14546 2.14839 2.15087 2.16618 Alpha virt. eigenvalues -- 2.17356 2.17996 2.18867 2.19302 2.20269 Alpha virt. eigenvalues -- 2.20785 2.21380 2.23238 2.23780 2.24624 Alpha virt. eigenvalues -- 2.26391 2.27121 2.29304 2.30258 2.31092 Alpha virt. eigenvalues -- 2.32095 2.32939 2.33213 2.33936 2.34458 Alpha virt. eigenvalues -- 2.35603 2.35899 2.36384 2.36995 2.37763 Alpha virt. eigenvalues -- 2.38524 2.39337 2.39718 2.41213 2.41645 Alpha virt. eigenvalues -- 2.43567 2.43889 2.44125 2.45623 2.46270 Alpha virt. eigenvalues -- 2.47453 2.48406 2.48562 2.49441 2.49876 Alpha virt. eigenvalues -- 2.50779 2.52612 2.53739 2.54221 2.55038 Alpha virt. eigenvalues -- 2.56330 2.57297 2.57530 2.58320 2.58829 Alpha virt. eigenvalues -- 2.59183 2.60965 2.61929 2.62418 2.64123 Alpha virt. eigenvalues -- 2.64895 2.65658 2.66371 2.66554 2.67104 Alpha virt. eigenvalues -- 2.67420 2.67982 2.68533 2.69679 2.70122 Alpha virt. eigenvalues -- 2.70436 2.72603 2.73219 2.74517 2.74560 Alpha virt. eigenvalues -- 2.75619 2.77196 2.77705 2.78161 2.78496 Alpha virt. eigenvalues -- 2.80458 2.81679 2.83170 2.84189 2.84760 Alpha virt. eigenvalues -- 2.85576 2.86693 2.88050 2.88697 2.90585 Alpha virt. eigenvalues -- 2.91752 2.91864 2.92931 2.94874 2.97420 Alpha virt. eigenvalues -- 2.98356 3.00029 3.00198 3.02080 3.03468 Alpha virt. eigenvalues -- 3.05861 3.06538 3.10431 3.13461 3.13938 Alpha virt. eigenvalues -- 3.14479 3.15687 3.17793 3.19174 3.21498 Alpha virt. eigenvalues -- 3.22527 3.26578 3.27929 3.28114 3.28645 Alpha virt. eigenvalues -- 3.32860 3.34273 3.34882 3.39606 3.40792 Alpha virt. eigenvalues -- 3.44722 3.45045 3.47671 3.48963 3.54828 Alpha virt. eigenvalues -- 3.55745 3.56409 3.56947 3.58906 3.60913 Alpha virt. eigenvalues -- 3.62883 3.64911 3.66060 3.87440 3.89184 Alpha virt. eigenvalues -- 3.92919 4.04955 4.11850 4.14373 4.17283 Alpha virt. eigenvalues -- 4.17530 4.19022 4.22847 4.24131 4.24220 Alpha virt. eigenvalues -- 4.26335 4.27581 4.32099 4.36661 4.40742 Alpha virt. eigenvalues -- 4.45368 4.45729 4.50518 4.51405 4.52740 Alpha virt. eigenvalues -- 4.53097 4.57474 4.61404 4.69168 4.72671 Alpha virt. eigenvalues -- 4.72974 4.85285 4.95214 4.99833 5.41003 Alpha virt. eigenvalues -- 5.80876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341343 -0.000072 -0.000000 0.000012 0.000026 -0.084880 2 F -0.000072 9.110698 -0.000001 0.000014 -0.001052 -0.000000 3 F -0.000000 -0.000001 9.088205 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000014 0.000000 8.223312 -0.004833 0.003418 5 N 0.000026 -0.001052 -0.000000 -0.004833 6.732811 0.000018 6 N -0.084880 -0.000000 -0.000000 0.003418 0.000018 6.861103 7 N -0.000002 -0.000005 -0.000000 -0.014248 0.268816 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077225 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002317 0.000860 0.000000 0.225111 -0.040822 -0.003004 11 C -0.058890 -0.005588 -0.000000 -0.062891 0.003543 -0.062556 12 C 0.002659 -0.001775 -0.000000 -0.043488 0.234927 -0.003853 13 C -0.000189 -0.058078 0.000025 -0.056365 -0.010933 0.000057 14 C 0.002875 0.000083 -0.000000 -0.002814 -0.000082 -0.005363 15 C 0.308703 -0.000025 0.000000 -0.003199 0.000346 0.459717 16 C -0.000058 0.270445 0.003216 0.002972 -0.000235 -0.000002 17 C 0.000004 0.002830 0.003107 -0.006229 0.000627 0.000003 18 C -0.081091 -0.000000 -0.000000 0.000320 -0.000004 0.440331 19 C -0.000001 -0.037318 -0.036308 -0.000048 -0.000023 0.000000 20 C -0.000000 -0.000030 -0.040004 0.000981 0.000006 0.000000 21 C -0.000002 0.000395 0.000000 -0.000175 0.393455 -0.000000 22 C 0.315443 0.000000 0.000000 -0.000012 -0.000001 -0.111155 23 C -0.000000 0.002525 0.286154 -0.000015 0.000020 0.000000 24 C 0.003277 0.000000 -0.000000 0.000023 -0.000000 -0.067525 25 C 0.000000 -0.000001 0.000000 0.000179 -0.113045 -0.000000 26 C 0.000198 0.000000 0.000000 0.000000 0.000000 0.004391 27 C 0.000138 -0.000000 0.000000 -0.000119 0.000000 -0.006965 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000114 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000803 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001447 0.012129 0.000000 0.003028 -0.000006 0.003655 33 H -0.001695 0.000168 0.000000 -0.000400 -0.035527 0.002242 34 H 0.001536 0.010767 0.000000 0.003334 -0.032212 0.000185 35 H 0.000204 -0.000001 -0.000000 0.007348 -0.000002 0.007045 36 H -0.000152 0.000005 0.000000 -0.000396 -0.000001 0.000232 37 H 0.000912 -0.000000 0.000000 0.000202 0.000001 -0.000300 38 H 0.000010 0.000001 0.000000 0.292941 -0.007285 0.000012 39 H 0.000000 -0.000017 -0.000019 0.019829 0.000043 -0.000000 40 H 0.000000 -0.000611 -0.001565 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000978 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001338 -0.000000 0.000000 -0.039916 -0.000000 43 H -0.027137 0.000000 -0.000000 -0.000000 0.000000 0.003660 44 H 0.000000 -0.000000 0.000000 0.000003 0.004581 -0.000000 45 H -0.000016 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000111 -0.000000 -0.000000 0.000522 -0.000000 0.016440 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000004 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002317 -0.058890 0.002659 2 F -0.000005 0.000012 0.000000 0.000860 -0.005588 -0.001775 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014248 -0.000011 -0.000000 0.225111 -0.062891 -0.043488 5 N 0.268816 -0.077225 0.000000 -0.040822 0.003543 0.234927 6 N 0.000002 0.000000 -0.000000 -0.003004 -0.062556 -0.003853 7 N 6.815533 -0.065678 -0.000000 -0.000767 0.000049 -0.054576 8 N -0.065678 6.740678 0.000000 -0.000126 0.000000 0.005234 9 N -0.000000 0.000000 6.694872 -0.000000 0.000000 0.000000 10 C -0.000767 -0.000126 -0.000000 4.914368 0.355553 0.340540 11 C 0.000049 0.000000 0.000000 0.355553 5.115147 -0.051585 12 C -0.054576 0.005234 0.000000 0.340540 -0.051585 5.028225 13 C -0.001038 -0.000661 -0.000000 0.285106 -0.066496 -0.068069 14 C -0.000001 -0.000000 -0.000000 -0.044118 0.353606 0.004915 15 C -0.000017 0.000000 0.000000 -0.040231 0.321073 -0.007600 16 C 0.000032 -0.000183 0.000000 -0.050224 0.000070 -0.004936 17 C 0.000773 -0.000132 -0.000000 -0.041227 -0.003333 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000128 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000085 -0.000000 -0.000000 0.000000 0.000000 43 H 0.459537 -0.000000 0.001696 -0.000009 -0.000001 0.000000 44 H -0.000000 0.490777 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001696 -0.000000 0.528008 -0.000117 -0.003641 0.000013 46 H -0.000009 -0.000000 -0.000117 0.518634 0.000012 -0.003733 47 H -0.000001 0.000000 -0.003641 0.000012 0.508708 -0.000118 48 H 0.000000 0.000000 0.000013 -0.003733 -0.000118 0.510912 Mulliken charges: 1 1 S 0.280485 2 F -0.307695 3 F -0.301831 4 O -0.588310 5 N -0.276014 6 N -0.457598 7 N -0.326518 8 N -0.511329 9 N -0.517874 10 C 0.244268 11 C -0.131335 12 C -0.106913 13 C -0.006503 14 C -0.359000 15 C 0.046535 16 C 0.337671 17 C -0.150148 18 C 0.245848 19 C -0.246296 20 C -0.194702 21 C 0.261712 22 C -0.382439 23 C 0.368088 24 C 0.068037 25 C 0.201509 26 C -0.160241 27 C -0.149945 28 C -0.122325 29 C -0.117964 30 C 0.044429 31 C 0.267510 32 H 0.150473 33 H 0.188583 34 H 0.177148 35 H 0.152725 36 H 0.134696 37 H 0.138806 38 H 0.347904 39 H 0.160132 40 H 0.182061 41 H 0.167026 42 H 0.202534 43 H 0.201959 44 H 0.176638 45 H 0.157599 46 H 0.163333 47 H 0.174388 48 H 0.172886 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.280485 2 F -0.307695 3 F -0.301831 4 O -0.240407 5 N -0.276014 6 N -0.457598 7 N -0.326518 8 N -0.511329 9 N -0.517874 10 C 0.244268 11 C 0.019137 12 C 0.258819 13 C -0.006503 14 C 0.067227 15 C 0.046535 16 C 0.337671 17 C 0.009983 18 C 0.245848 19 C -0.064235 20 C -0.027676 21 C 0.464247 22 C -0.180480 23 C 0.368088 24 C 0.068037 25 C 0.378147 26 C -0.002642 27 C 0.013388 28 C 0.052063 29 C 0.054922 30 C 0.044429 31 C 0.267510 Electronic spatial extent (au): = 17233.8760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8884 Y= -3.4399 Z= 5.3664 Tot= 8.0330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.2525 YY= -189.7592 ZZ= -165.7138 XY= -5.4569 XZ= 26.3509 YZ= -6.2945 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3440 YY= 12.1493 ZZ= 36.1947 XY= -5.4569 XZ= 26.3509 YZ= -6.2945 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -588.2025 YYY= 10.6835 ZZZ= -38.4580 XYY= 10.7653 XXY= -157.6119 XXZ= 225.5241 XZZ= -30.5439 YZZ= 13.6059 YYZ= -34.5581 XYZ= 21.2969 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25296.6851 YYYY= -2850.6157 ZZZZ= -1918.2973 XXXY= -736.7928 XXXZ= 1657.2121 YYYX= 371.7740 YYYZ= 88.8019 ZZZX= 51.5084 ZZZY= 174.4927 XXYY= -3856.3442 XXZZ= -3361.5850 YYZZ= -787.7048 XXYZ= 101.2552 YYXZ= 62.5608 ZZXY= -35.8200 N-N= 3.106675859423D+03 E-N=-1.041398016792D+04 KE= 1.781681987825D+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 0.001120374 0.000507518 -0.001371770 2 9 -0.000391688 0.000007743 -0.001779677 3 9 -0.002449809 -0.000231388 -0.000644595 4 8 0.001333563 0.001312473 -0.001844168 5 7 -0.002168452 0.000955408 0.000816486 6 7 0.000937962 0.000315581 -0.001869562 7 7 -0.000928216 0.001324209 0.000343640 8 7 -0.000414920 0.001291517 -0.001196053 9 7 0.001315115 0.000470799 -0.000636890 10 6 -0.001329784 -0.000803675 0.002146597 11 6 -0.000500116 0.000008456 0.000525660 12 6 0.000318595 -0.001269067 0.000832434 13 6 0.000281537 0.000157034 -0.000558155 14 6 -0.000234129 -0.000036792 0.000474579 15 6 -0.001836894 -0.000819364 0.002450099 16 6 0.000388263 -0.000372112 0.002120731 17 6 0.000620772 0.000005207 0.000234818 18 6 0.000234448 -0.000082460 0.000735464 19 6 -0.000790696 -0.000034899 -0.000041264 20 6 -0.001035314 0.000113673 -0.000868919 21 6 0.001950545 -0.004393773 0.002748876 22 6 -0.000018277 -0.000161933 0.000073604 23 6 0.003602435 0.000251863 0.001105140 24 6 -0.000587493 0.000007543 0.000216668 25 6 0.001216462 0.001422949 -0.002954535 26 6 0.000511977 -0.000599925 0.001206815 27 6 0.000420283 0.000074741 -0.000224708 28 6 0.001324189 -0.000131915 0.000752725 29 6 -0.000219543 0.000803182 -0.002155190 30 6 -0.000406406 -0.000144181 0.000213604 31 6 -0.002197951 -0.000700894 0.000880412 32 1 0.000423149 -0.000005614 -0.000513340 33 1 -0.000354110 0.000337119 0.000445594 34 1 0.000267540 0.000429627 -0.000263336 35 1 -0.000104738 -0.000471667 -0.000412137 36 1 0.000136199 -0.000071691 -0.000052169 37 1 -0.000148152 0.000117543 0.000006160 38 1 -0.000656146 -0.000185693 -0.000416190 39 1 -0.000608863 0.000160529 -0.000372124 40 1 0.000097261 -0.000031871 0.000260032 41 1 0.000308092 0.000041478 -0.000249889 42 1 0.000341957 -0.000044226 0.000091791 43 1 -0.000048319 -0.000164464 0.000319884 44 1 0.000089146 0.000107130 -0.000314978 45 1 0.000237960 0.000328177 -0.000300103 46 1 0.000814731 0.000481257 -0.000407007 47 1 -0.000403018 -0.000230639 0.000468582 48 1 -0.000459522 -0.000044510 -0.000023639 ------------------------------------------------------------------- Cartesian Forces: Max 0.004393773 RMS 0.001012174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003790217 RMS 0.000640834 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00292 0.00344 0.00680 Eigenvalues --- 0.01062 0.01090 0.01241 0.01383 0.01610 Eigenvalues --- 0.01610 0.01651 0.01689 0.01710 0.01789 Eigenvalues --- 0.02001 0.02100 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02190 0.02190 0.02193 0.02205 Eigenvalues --- 0.02216 0.02219 0.02240 0.02245 0.02250 Eigenvalues --- 0.02274 0.02276 0.02279 0.02291 0.02387 Eigenvalues --- 0.02485 0.02537 0.02569 0.03808 0.04422 Eigenvalues --- 0.04777 0.04988 0.05427 0.05635 0.05698 Eigenvalues --- 0.05787 0.06239 0.06920 0.09251 0.12646 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16533 Eigenvalues --- 0.16863 0.16981 0.18217 0.22000 0.22007 Eigenvalues --- 0.22377 0.22970 0.23130 0.23505 0.23683 Eigenvalues --- 0.23937 0.24000 0.24617 0.24778 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26873 0.27762 0.28891 Eigenvalues --- 0.29249 0.30076 0.31709 0.33103 0.34294 Eigenvalues --- 0.34504 0.34510 0.34587 0.34778 0.34882 Eigenvalues --- 0.35094 0.35407 0.35485 0.35494 0.35526 Eigenvalues --- 0.35613 0.35625 0.35715 0.35930 0.35980 Eigenvalues --- 0.36033 0.38561 0.40111 0.41943 0.42545 Eigenvalues --- 0.43044 0.43268 0.45110 0.45753 0.45800 Eigenvalues --- 0.46788 0.46868 0.47440 0.47498 0.47605 Eigenvalues --- 0.47793 0.48067 0.48251 0.49440 0.51675 Eigenvalues --- 0.52928 0.53969 0.54812 0.57770 0.58409 Eigenvalues --- 0.61337 0.65797 1.28240 RFO step: Lambda=-6.22337345D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07237381 RMS(Int)= 0.00145512 Iteration 2 RMS(Cart)= 0.00269054 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00099 0.00000 -0.00317 -0.00316 3.30079 R2 3.24638 -0.00091 0.00000 -0.00314 -0.00314 3.24324 R3 2.56060 -0.00180 0.00000 -0.00334 -0.00334 2.55726 R4 2.52750 0.00254 0.00000 0.00439 0.00439 2.53189 R5 2.65149 0.00252 0.00000 0.00559 0.00559 2.65707 R6 1.83721 -0.00004 0.00000 -0.00007 -0.00007 1.83714 R7 2.55584 0.00176 0.00000 0.00287 0.00287 2.55871 R8 2.73556 0.00061 0.00000 0.00157 0.00157 2.73714 R9 2.53819 -0.00228 0.00000 -0.00417 -0.00417 2.53402 R10 2.44617 0.00256 0.00000 0.00393 0.00394 2.45011 R11 2.60405 0.00156 0.00000 0.00334 0.00334 2.60739 R12 2.49908 -0.00085 0.00000 -0.00143 -0.00143 2.49765 R13 2.49408 0.00379 0.00000 0.00634 0.00634 2.50042 R14 2.55890 0.00150 0.00000 0.00306 0.00306 2.56196 R15 2.19080 0.00153 0.00000 0.00120 0.00120 2.19199 R16 2.94671 0.00070 0.00000 0.00262 0.00262 2.94933 R17 2.92662 0.00053 0.00000 0.00191 0.00191 2.92853 R18 2.90230 0.00013 0.00000 0.00046 0.00046 2.90277 R19 2.89486 0.00026 0.00000 0.00087 0.00087 2.89574 R20 2.84680 0.00080 0.00000 0.00253 0.00253 2.84933 R21 2.06837 -0.00061 0.00000 -0.00178 -0.00178 2.06659 R22 2.06351 -0.00023 0.00000 -0.00067 -0.00067 2.06284 R23 2.05867 -0.00047 0.00000 -0.00135 -0.00135 2.05732 R24 2.63214 0.00040 0.00000 0.00086 0.00086 2.63300 R25 2.63539 0.00062 0.00000 0.00136 0.00136 2.63675 R26 2.06037 0.00005 0.00000 0.00013 0.00013 2.06051 R27 2.06488 -0.00009 0.00000 -0.00027 -0.00027 2.06461 R28 2.06478 -0.00015 0.00000 -0.00044 -0.00044 2.06434 R29 2.61437 0.00011 0.00000 0.00020 0.00020 2.61457 R30 2.62676 0.00024 0.00000 0.00054 0.00054 2.62729 R31 2.04691 -0.00010 0.00000 -0.00029 -0.00029 2.04662 R32 2.58391 -0.00008 0.00000 -0.00029 -0.00030 2.58361 R33 2.78823 0.00040 0.00000 0.00113 0.00113 2.78935 R34 2.61980 0.00004 0.00000 0.00005 0.00005 2.61986 R35 2.04529 0.00013 0.00000 0.00037 0.00037 2.04567 R36 2.61784 0.00014 0.00000 0.00028 0.00028 2.61812 R37 2.04672 0.00014 0.00000 0.00038 0.00038 2.04711 R38 2.04190 -0.00004 0.00000 -0.00011 -0.00011 2.04180 R39 2.04029 0.00022 0.00000 0.00061 0.00061 2.04090 R40 2.64413 0.00106 0.00000 0.00232 0.00232 2.64645 R41 2.64447 0.00145 0.00000 0.00316 0.00316 2.64763 R42 2.04113 0.00030 0.00000 0.00082 0.00082 2.04196 R43 2.61823 -0.00025 0.00000 -0.00051 -0.00051 2.61772 R44 2.05019 -0.00040 0.00000 -0.00114 -0.00114 2.04905 R45 2.61914 -0.00044 0.00000 -0.00093 -0.00093 2.61820 R46 2.04829 -0.00045 0.00000 -0.00128 -0.00128 2.04701 R47 2.64374 0.00107 0.00000 0.00234 0.00234 2.64608 R48 2.04881 -0.00008 0.00000 -0.00023 -0.00023 2.04857 R49 2.64303 0.00069 0.00000 0.00149 0.00149 2.64452 R50 2.04895 -0.00000 0.00000 -0.00001 -0.00001 2.04894 R51 2.71402 -0.00093 0.00000 -0.00232 -0.00232 2.71171 A1 1.55845 0.00110 0.00000 0.00327 0.00327 1.56172 A2 1.87784 -0.00007 0.00000 -0.00041 -0.00041 1.87743 A3 2.09540 0.00004 0.00000 0.00075 0.00075 2.09615 A4 1.90896 0.00062 0.00000 0.00198 0.00197 1.91093 A5 2.27108 -0.00065 0.00000 -0.00204 -0.00204 2.26904 A6 1.95549 -0.00067 0.00000 -0.00129 -0.00129 1.95420 A7 1.78950 0.00154 0.00000 0.00520 0.00520 1.79470 A8 1.78867 0.00125 0.00000 0.00707 0.00707 1.79574 A9 1.87492 0.00061 0.00000 0.00581 0.00581 1.88073 A10 1.90145 -0.00002 0.00000 0.00084 0.00084 1.90228 A11 1.93076 -0.00050 0.00000 -0.00515 -0.00515 1.92561 A12 1.92493 -0.00026 0.00000 -0.00005 -0.00005 1.92487 A13 1.90748 -0.00017 0.00000 -0.00169 -0.00169 1.90579 A14 1.92378 0.00033 0.00000 0.00035 0.00035 1.92412 A15 1.94117 0.00021 0.00000 0.00380 0.00376 1.94492 A16 1.95599 0.00036 0.00000 0.00634 0.00632 1.96231 A17 1.85677 -0.00012 0.00000 -0.00278 -0.00277 1.85400 A18 1.92366 -0.00006 0.00000 0.00277 0.00272 1.92639 A19 1.90601 -0.00035 0.00000 -0.00827 -0.00826 1.89774 A20 1.87740 -0.00007 0.00000 -0.00276 -0.00275 1.87465 A21 1.93398 -0.00037 0.00000 -0.00149 -0.00148 1.93250 A22 1.89845 -0.00031 0.00000 -0.00411 -0.00411 1.89434 A23 1.88031 0.00011 0.00000 0.00016 0.00016 1.88047 A24 1.89405 0.00058 0.00000 0.00460 0.00459 1.89864 A25 1.94716 0.00024 0.00000 0.00269 0.00268 1.94984 A26 1.90931 -0.00026 0.00000 -0.00212 -0.00213 1.90718 A27 2.14859 -0.00049 0.00000 -0.00201 -0.00201 2.14659 A28 2.10376 0.00045 0.00000 0.00171 0.00171 2.10547 A29 2.03083 0.00004 0.00000 0.00030 0.00030 2.03113 A30 1.91742 0.00095 0.00000 0.00673 0.00672 1.92414 A31 1.92912 0.00003 0.00000 -0.00021 -0.00021 1.92890 A32 1.92044 -0.00025 0.00000 -0.00197 -0.00198 1.91846 A33 1.90273 -0.00042 0.00000 -0.00177 -0.00177 1.90095 A34 1.89941 -0.00027 0.00000 -0.00092 -0.00092 1.89849 A35 1.89425 -0.00006 0.00000 -0.00198 -0.00198 1.89227 A36 1.98608 -0.00056 0.00000 -0.00159 -0.00160 1.98448 A37 2.11604 -0.00018 0.00000 -0.00104 -0.00106 2.11497 A38 2.18106 0.00074 0.00000 0.00264 0.00261 2.18368 A39 2.08232 -0.00012 0.00000 -0.00049 -0.00050 2.08182 A40 2.04158 0.00014 0.00000 0.00053 0.00053 2.04211 A41 2.15927 -0.00001 0.00000 -0.00001 -0.00001 2.15925 A42 2.13214 0.00003 0.00000 0.00031 0.00031 2.13244 A43 2.05324 0.00070 0.00000 0.00432 0.00431 2.05755 A44 2.09778 -0.00073 0.00000 -0.00459 -0.00459 2.09319 A45 2.00225 0.00013 0.00000 0.00064 0.00063 2.00289 A46 2.06900 0.00135 0.00000 0.00537 0.00536 2.07436 A47 2.21183 -0.00148 0.00000 -0.00593 -0.00593 2.20590 A48 2.04817 -0.00030 0.00000 -0.00140 -0.00140 2.04677 A49 2.11288 -0.00010 0.00000 -0.00086 -0.00086 2.11201 A50 2.12214 0.00040 0.00000 0.00226 0.00226 2.12440 A51 2.06896 -0.00047 0.00000 -0.00203 -0.00203 2.06693 A52 2.12213 -0.00015 0.00000 -0.00135 -0.00135 2.12078 A53 2.09210 0.00061 0.00000 0.00338 0.00338 2.09548 A54 1.93071 -0.00139 0.00000 -0.00575 -0.00576 1.92495 A55 2.13981 0.00042 0.00000 0.00113 0.00114 2.14094 A56 2.21266 0.00098 0.00000 0.00461 0.00462 2.21728 A57 1.92247 -0.00000 0.00000 -0.00101 -0.00102 1.92145 A58 2.11293 -0.00028 0.00000 -0.00126 -0.00126 2.11167 A59 2.24770 0.00028 0.00000 0.00226 0.00227 2.24997 A60 2.06983 -0.00022 0.00000 -0.00087 -0.00087 2.06896 A61 2.08636 -0.00049 0.00000 -0.00196 -0.00196 2.08439 A62 2.12700 0.00071 0.00000 0.00283 0.00283 2.12983 A63 2.12525 -0.00131 0.00000 -0.00527 -0.00527 2.11998 A64 2.08022 0.00127 0.00000 0.00502 0.00502 2.08524 A65 2.07772 0.00004 0.00000 0.00025 0.00025 2.07797 A66 2.00675 -0.00201 0.00000 -0.00838 -0.00838 1.99837 A67 2.12263 0.00083 0.00000 0.00308 0.00308 2.12571 A68 2.15379 0.00119 0.00000 0.00530 0.00530 2.15909 A69 2.10748 -0.00013 0.00000 -0.00044 -0.00044 2.10704 A70 2.09977 0.00034 0.00000 0.00191 0.00191 2.10169 A71 2.07583 -0.00020 0.00000 -0.00143 -0.00144 2.07440 A72 2.10492 0.00043 0.00000 0.00201 0.00201 2.10693 A73 2.07236 0.00072 0.00000 0.00478 0.00478 2.07714 A74 2.10590 -0.00114 0.00000 -0.00679 -0.00679 2.09911 A75 2.09066 -0.00052 0.00000 -0.00220 -0.00220 2.08846 A76 2.10245 -0.00041 0.00000 -0.00307 -0.00307 2.09937 A77 2.09006 0.00093 0.00000 0.00528 0.00528 2.09534 A78 2.09290 -0.00100 0.00000 -0.00446 -0.00446 2.08844 A79 2.10093 0.00003 0.00000 -0.00072 -0.00072 2.10021 A80 2.08936 0.00097 0.00000 0.00518 0.00517 2.09453 A81 2.09263 0.00119 0.00000 0.00486 0.00486 2.09749 A82 2.09353 -0.00035 0.00000 -0.00146 -0.00146 2.09207 A83 2.09702 -0.00084 0.00000 -0.00340 -0.00340 2.09362 A84 3.14024 0.00006 0.00000 0.00330 0.00330 3.14354 A85 3.14086 -0.00000 0.00000 -0.00026 -0.00026 3.14060 D1 0.00697 -0.00004 0.00000 -0.00063 -0.00063 0.00635 D2 -3.13308 -0.00019 0.00000 -0.01244 -0.01242 3.13769 D3 -0.00645 0.00008 0.00000 0.00364 0.00364 -0.00281 D4 3.12260 0.00006 0.00000 0.00266 0.00266 3.12526 D5 -2.81356 -0.00052 0.00000 -0.02893 -0.02894 -2.84250 D6 -0.72837 -0.00048 0.00000 -0.02520 -0.02520 -0.75357 D7 1.38894 -0.00040 0.00000 -0.02747 -0.02746 1.36147 D8 3.03445 -0.00008 0.00000 -0.00139 -0.00140 3.03305 D9 0.01316 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-0.00491 -3.13259 D28 -0.00823 0.00001 0.00000 -0.00025 -0.00024 -0.00847 D29 3.13958 0.00000 0.00000 0.00046 0.00046 3.14003 D30 -0.88913 -0.00021 0.00000 -0.05310 -0.05310 -0.94223 D31 1.27301 0.00014 0.00000 -0.04194 -0.04192 1.23108 D32 -2.96286 0.00017 0.00000 -0.04353 -0.04353 -3.00639 D33 -2.95924 -0.00040 0.00000 -0.05753 -0.05754 -3.01677 D34 -0.79711 -0.00006 0.00000 -0.04637 -0.04636 -0.84346 D35 1.25021 -0.00002 0.00000 -0.04796 -0.04797 1.20224 D36 1.20642 -0.00054 0.00000 -0.05683 -0.05684 1.14958 D37 -2.91463 -0.00020 0.00000 -0.04567 -0.04567 -2.96030 D38 -0.86731 -0.00016 0.00000 -0.04727 -0.04727 -0.91459 D39 1.24007 -0.00051 0.00000 -0.03533 -0.03533 1.20474 D40 -0.84327 -0.00027 0.00000 -0.03228 -0.03227 -0.87555 D41 -2.94806 -0.00047 0.00000 -0.03434 -0.03434 -2.98240 D42 -2.98929 0.00006 0.00000 -0.02780 -0.02780 -3.01709 D43 1.21055 0.00031 0.00000 -0.02475 -0.02474 1.18581 D44 -0.89424 0.00010 0.00000 -0.02680 -0.02681 -0.92105 D45 -0.88149 -0.00009 0.00000 -0.02972 -0.02972 -0.91121 D46 -2.96484 0.00015 0.00000 -0.02666 -0.02666 -2.99149 D47 1.21356 -0.00005 0.00000 -0.02872 -0.02872 1.18484 D48 -3.04800 -0.00012 0.00000 -0.07700 -0.07700 -3.12499 D49 0.09296 -0.00012 0.00000 -0.07657 -0.07657 0.01638 D50 1.17427 -0.00047 0.00000 -0.08000 -0.08000 1.09427 D51 -1.96796 -0.00046 0.00000 -0.07957 -0.07957 -2.04753 D52 -0.94395 -0.00025 0.00000 -0.07906 -0.07906 -1.02301 D53 2.19701 -0.00025 0.00000 -0.07864 -0.07864 2.11837 D54 1.11582 0.00029 0.00000 0.01008 0.01008 1.12590 D55 -0.98463 0.00017 0.00000 0.00807 0.00807 -0.97656 D56 -3.07650 0.00039 0.00000 0.01193 0.01193 -3.06457 D57 -1.06457 -0.00028 0.00000 -0.00288 -0.00288 -1.06744 D58 3.11816 -0.00040 0.00000 -0.00488 -0.00488 3.11328 D59 1.02630 -0.00018 0.00000 -0.00103 -0.00103 1.02527 D60 -3.12340 0.00005 0.00000 0.00383 0.00383 -3.11957 D61 1.05933 -0.00007 0.00000 0.00183 0.00182 1.06116 D62 -1.03253 0.00015 0.00000 0.00568 0.00568 -1.02685 D63 1.92321 -0.00003 0.00000 0.00778 0.00778 1.93099 D64 -1.21666 -0.00020 0.00000 -0.00540 -0.00541 -1.22207 D65 -2.18808 0.00045 0.00000 0.01937 0.01938 -2.16870 D66 0.95523 0.00028 0.00000 0.00619 0.00619 0.96142 D67 -0.11171 -0.00004 0.00000 0.00931 0.00932 -0.10239 D68 3.03160 -0.00021 0.00000 -0.00387 -0.00387 3.02772 D69 0.00127 -0.00014 0.00000 -0.00617 -0.00617 -0.00490 D70 3.13598 -0.00002 0.00000 -0.00097 -0.00098 3.13500 D71 -3.13971 -0.00015 0.00000 -0.00657 -0.00657 3.13690 D72 -0.00500 -0.00003 0.00000 -0.00138 -0.00138 -0.00638 D73 -3.13832 0.00003 0.00000 0.00127 0.00127 -3.13705 D74 0.01189 -0.00008 0.00000 -0.00365 -0.00366 0.00823 D75 0.00268 0.00003 0.00000 0.00166 0.00166 0.00434 D76 -3.13030 -0.00007 0.00000 -0.00326 -0.00327 -3.13357 D77 3.13809 0.00013 0.00000 0.00581 0.00581 -3.13929 D78 -0.00155 0.00010 0.00000 0.00433 0.00433 0.00278 D79 0.00323 0.00002 0.00000 0.00073 0.00073 0.00396 D80 -3.13641 -0.00002 0.00000 -0.00074 -0.00074 -3.13715 D81 0.00120 -0.00003 0.00000 -0.00132 -0.00132 -0.00012 D82 -3.14144 -0.00002 0.00000 -0.00089 -0.00088 3.14086 D83 3.13397 0.00009 0.00000 0.00376 0.00375 3.13772 D84 -0.00867 0.00010 0.00000 0.00419 0.00419 -0.00449 D85 0.00502 -0.00011 0.00000 -0.00597 -0.00598 -0.00096 D86 -3.12278 -0.00009 0.00000 -0.00487 -0.00486 -3.12765 D87 3.13044 -0.00000 0.00000 0.00005 0.00003 3.13047 D88 0.00263 0.00002 0.00000 0.00115 0.00115 0.00378 D89 -2.94443 0.00007 0.00000 0.00520 0.00520 -2.93923 D90 0.19943 0.00009 0.00000 0.00609 0.00609 0.20552 D91 0.21389 -0.00003 0.00000 -0.00099 -0.00099 0.21290 D92 -2.92543 -0.00001 0.00000 -0.00010 -0.00010 -2.92553 D93 3.14106 0.00002 0.00000 0.00102 0.00102 -3.14111 D94 0.00103 -0.00001 0.00000 -0.00031 -0.00031 0.00072 D95 -0.00250 0.00006 0.00000 0.00251 0.00251 0.00000 D96 3.14066 0.00003 0.00000 0.00117 0.00117 -3.14135 D97 3.14002 -0.00002 0.00000 -0.00075 -0.00074 3.13928 D98 -0.00315 0.00001 0.00000 0.00060 0.00060 -0.00255 D99 -0.00054 -0.00003 0.00000 -0.00116 -0.00117 -0.00171 D100 3.13947 0.00001 0.00000 0.00018 0.00018 3.13965 D101 -3.12909 -0.00001 0.00000 -0.00054 -0.00054 -3.12963 D102 0.02756 -0.00008 0.00000 -0.00336 -0.00336 0.02420 D103 0.01024 -0.00003 0.00000 -0.00142 -0.00142 0.00882 D104 -3.11630 -0.00009 0.00000 -0.00424 -0.00424 -3.12054 D105 3.13055 0.00002 0.00000 0.00116 0.00116 3.13171 D106 -0.01077 0.00008 0.00000 0.00363 0.00364 -0.00713 D107 -0.00884 0.00004 0.00000 0.00204 0.00203 -0.00680 D108 3.13303 0.00010 0.00000 0.00450 0.00451 3.13754 D109 -0.00455 -0.00001 0.00000 -0.00017 -0.00017 -0.00472 D110 -3.13937 -0.00003 0.00000 -0.00119 -0.00119 -3.14056 D111 3.12219 0.00006 0.00000 0.00263 0.00263 3.12482 D112 -0.01263 0.00004 0.00000 0.00161 0.00161 -0.01102 D113 0.00179 -0.00002 0.00000 -0.00106 -0.00106 0.00073 D114 -3.13868 0.00001 0.00000 0.00055 0.00055 -3.13813 D115 -3.14009 -0.00008 0.00000 -0.00357 -0.00356 3.13953 D116 0.00263 -0.00004 0.00000 -0.00196 -0.00196 0.00067 D117 -0.00265 0.00002 0.00000 0.00116 0.00116 -0.00149 D118 -3.14073 -0.00001 0.00000 -0.00054 -0.00054 -3.14126 D119 3.13222 0.00004 0.00000 0.00214 0.00214 3.13437 D120 -0.00585 0.00001 0.00000 0.00044 0.00044 -0.00541 D121 0.00402 -0.00001 0.00000 -0.00055 -0.00055 0.00347 D122 -3.14109 0.00003 0.00000 0.00115 0.00115 -3.13994 D123 -3.13869 -0.00005 0.00000 -0.00216 -0.00216 -3.14085 D124 -0.00062 -0.00001 0.00000 -0.00045 -0.00045 -0.00107 Item Value Threshold Converged? Maximum Force 0.003790 0.000002 NO RMS Force 0.000641 0.000001 NO Maximum Displacement 0.423558 0.000006 NO RMS Displacement 0.072613 0.000004 NO Predicted change in Energy=-3.338074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.775383 -1.683134 2.620530 2 9 0 -3.551233 -1.134410 1.734125 3 9 0 -6.968602 -1.003363 -1.455968 4 8 0 -0.814393 0.258654 -1.229885 5 7 0 -2.124723 2.035696 0.716488 6 7 0 1.551788 -1.049462 0.265027 7 7 0 -1.805824 2.749455 -0.389043 8 7 0 -3.650106 3.596441 0.586748 9 7 0 8.620048 0.969309 -1.717362 10 6 0 -1.519795 -0.210031 -0.107496 11 6 0 -0.883442 -1.569104 0.321241 12 6 0 -1.393360 0.827235 1.036925 13 6 0 -2.997759 -0.433702 -0.461234 14 6 0 -0.834963 -2.558366 -0.848003 15 6 0 0.489210 -1.397844 0.921208 16 6 0 -3.940329 -0.878229 0.463597 17 6 0 -3.463487 -0.193808 -1.754460 18 6 0 2.662137 -0.978276 1.081008 19 6 0 -5.276157 -1.077504 0.163397 20 6 0 -4.794957 -0.380386 -2.108466 21 6 0 -3.229213 2.549206 1.277334 22 6 0 2.430181 -1.289566 2.391924 23 6 0 -5.680270 -0.819415 -1.137412 24 6 0 3.954167 -0.575029 0.492101 25 6 0 -2.750443 3.673211 -0.424548 26 6 0 5.154773 -0.712410 1.199846 27 6 0 3.984594 -0.038951 -0.801992 28 6 0 6.357092 -0.315878 0.637640 29 6 0 5.181535 0.358847 -1.375300 30 6 0 6.373414 0.223079 -0.654625 31 6 0 7.616453 0.634919 -1.241472 32 1 0 -1.532486 -1.978068 1.100620 33 1 0 -0.339830 1.082795 1.164889 34 1 0 -1.786042 0.440922 1.975969 35 1 0 -0.175303 -2.184407 -1.631531 36 1 0 -1.833411 -2.706140 -1.266236 37 1 0 -0.458834 -3.524208 -0.503009 38 1 0 -1.015585 1.204611 -1.328939 39 1 0 -2.749816 0.145281 -2.495156 40 1 0 -5.972209 -1.420616 0.918138 41 1 0 -5.145002 -0.190142 -3.115827 42 1 0 -3.676497 2.135508 2.169642 43 1 0 3.123070 -1.296812 3.220325 44 1 0 -2.783144 4.424516 -1.200482 45 1 0 5.159183 -1.142595 2.195161 46 1 0 3.055941 0.063449 -1.350183 47 1 0 7.282395 -0.426353 1.191529 48 1 0 5.197449 0.775891 -2.376009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450440 0.000000 3 F 8.777769 4.676781 0.000000 4 O 4.596044 4.268053 6.286341 0.000000 5 N 5.085831 3.622166 6.117075 2.943333 0.000000 6 N 2.559831 5.310959 8.692583 3.089457 4.820658 7 N 5.947100 4.758014 6.471186 2.809634 1.354011 8 N 7.182975 4.869005 6.028541 4.741545 2.186219 9 N 9.348343 12.824916 15.715145 9.473719 11.068464 10 C 3.857460 2.893577 5.668973 1.406063 2.467423 11 C 2.837505 3.049968 6.364567 2.398220 3.832960 12 C 3.676031 2.998426 6.375652 2.407678 1.448430 13 C 5.029409 2.370005 4.132990 2.416044 2.871784 14 C 3.923005 4.009134 6.356822 2.842860 5.021604 15 C 1.746705 4.129820 7.837445 3.011739 4.320156 16 C 5.247682 1.353243 3.587593 3.732541 3.442577 17 C 6.271096 3.614230 3.609752 2.738174 3.587277 18 C 2.535112 6.249552 9.959318 4.353905 5.668415 19 C 6.559377 2.333621 2.343547 4.861469 4.464242 20 C 7.422212 4.108638 2.353421 4.126155 4.576894 21 C 5.979436 3.725772 5.837355 4.167029 1.340947 22 C 1.716250 6.019476 10.159986 5.103112 5.883163 23 C 7.519547 3.588558 1.339819 4.984730 4.922451 24 C 3.982810 7.628012 11.103393 5.138038 6.619603 25 C 7.098899 5.330511 6.381774 4.007001 2.091636 26 C 4.705284 8.732587 12.414275 6.517477 7.795946 27 C 4.971521 8.026245 11.015002 4.827208 6.628249 28 C 6.079203 10.002359 13.506664 7.432896 8.802119 29 C 6.288920 9.389333 12.226527 5.998529 7.782597 30 C 6.760047 10.297938 13.422210 7.210878 8.796810 31 C 8.190767 11.691959 14.678345 8.439246 10.034256 32 H 2.779096 2.277811 6.085848 3.309054 4.075365 33 H 3.318577 3.943747 7.427084 2.576697 2.072420 34 H 3.389391 2.378247 6.381464 3.354821 2.060170 35 H 4.385784 4.881295 6.897435 2.557010 5.207946 36 H 4.791586 3.797817 5.413468 3.135238 5.147918 37 H 3.830057 4.503203 7.045557 3.868438 5.930842 38 H 5.210080 4.613338 6.350567 0.972175 2.470761 39 H 6.476138 4.490734 4.494158 2.315086 3.778765 40 H 6.963983 2.570773 2.608310 5.834125 5.175897 41 H 8.377695 5.191703 2.596532 4.744719 5.363122 42 H 5.882564 3.301171 5.816831 4.824003 2.128290 43 H 2.453698 6.839699 11.126351 6.142269 6.701801 44 H 8.035336 6.332736 6.858951 4.607738 3.132851 45 H 4.437434 8.722612 12.666227 7.026952 8.083520 46 H 4.900821 7.389355 10.081703 3.877121 5.916094 47 H 6.779583 10.870292 14.506312 8.478824 9.735564 48 H 7.111038 9.853014 12.329843 6.141936 8.047661 6 7 8 9 10 6 N 0.000000 7 N 5.112058 0.000000 8 N 6.981950 2.251872 0.000000 9 N 7.613514 10.659839 12.758034 0.000000 10 C 3.205938 2.986576 4.416949 10.334356 0.000000 11 C 2.490690 4.472722 5.865815 10.045684 1.560718 12 C 3.576550 2.428670 3.600565 10.386270 1.549712 13 C 4.648118 3.399766 4.214959 11.769441 1.536079 14 C 3.035162 5.415365 6.918467 10.129043 2.555782 15 C 1.296540 4.917726 6.495282 8.869949 2.550536 16 C 5.498373 4.294554 4.485763 12.881500 2.575194 17 C 5.473889 3.643488 4.458932 12.139441 2.547684 18 C 1.379770 6.001642 7.811322 6.864449 4.414895 19 C 6.828759 5.195576 4.966793 14.171492 3.864731 20 C 6.808987 4.656955 4.938625 13.488402 3.841820 21 C 6.069032 2.200669 1.323164 12.323524 3.528917 22 C 2.313637 6.480063 8.006349 7.765513 4.797375 23 C 7.370375 5.320547 5.156945 14.423417 4.329160 24 C 2.459283 6.708660 8.673817 5.388612 5.518786 25 C 6.425600 1.321699 1.355731 11.758848 4.085900 26 C 3.737511 7.934670 9.821812 4.831812 6.819925 27 C 2.842218 6.440083 8.569324 4.831348 5.550665 28 C 4.875236 8.779724 10.744899 3.509801 7.912760 29 C 4.224816 7.450564 9.608826 3.508994 6.843886 30 C 5.070818 8.564639 10.648546 2.594924 7.923994 31 C 6.472004 9.694184 11.791877 1.159953 9.245045 32 H 3.327653 4.964200 5.985277 10.940841 2.141416 33 H 2.989062 2.709538 4.196498 9.412739 2.163951 34 H 4.036047 3.304996 3.919435 11.054709 2.198967 35 H 2.804974 5.342787 7.100228 9.344062 2.833461 36 H 4.068037 5.525735 6.815898 11.089961 2.769764 37 H 3.279763 6.417649 7.878797 10.202570 3.502262 38 H 3.770010 1.973430 4.041214 9.646328 1.935810 39 H 5.248792 3.479735 4.713721 11.426188 2.709265 40 H 7.561405 6.037961 5.538308 15.019706 4.726673 41 H 7.550868 5.217920 5.502907 13.884402 4.710899 42 H 6.411439 3.228500 2.154200 12.948893 3.916411 43 H 3.356172 7.327606 8.761026 7.728701 5.814781 44 H 7.134689 2.102241 2.152097 11.926374 4.926428 45 H 4.092357 8.386745 10.131586 5.634320 7.126054 46 H 2.471831 5.636948 7.823350 5.649309 4.749360 47 H 5.838366 9.756008 11.664828 3.492683 8.900157 48 H 4.857759 7.542468 9.747444 3.490761 7.158181 11 12 13 14 15 11 C 0.000000 12 C 2.552383 0.000000 13 C 2.524231 2.531509 0.000000 14 C 1.532358 3.914978 3.056383 0.000000 15 C 1.507801 2.916922 3.872941 2.496067 0.000000 16 C 3.137217 3.118392 1.393325 3.766491 4.483327 17 C 3.585611 3.622124 1.395309 3.649923 4.922674 18 C 3.673888 4.439467 5.891477 4.295053 2.218825 19 C 4.422955 4.412164 2.448620 4.789581 5.823774 20 C 4.755678 4.787765 2.438469 4.691898 6.175481 21 C 4.835000 2.528505 3.460336 6.027999 5.434399 22 C 3.917393 4.575624 6.191571 4.771598 2.437642 23 C 5.069444 5.081023 2.793180 5.156036 6.529547 24 C 4.941644 5.555108 7.018412 5.353996 3.587072 25 C 5.614602 3.475220 4.114516 6.533064 6.166198 26 C 6.161649 6.728677 8.324701 6.593798 4.723869 27 C 5.225016 5.749285 7.001800 5.438538 4.127192 28 C 7.355000 7.844465 9.419907 7.678642 5.973533 29 C 6.586288 7.019078 8.268284 6.707192 5.511608 30 C 7.538315 7.971770 9.396151 7.728812 6.303531 31 C 8.918969 9.295418 10.696365 9.043136 7.720551 32 H 1.093591 2.809473 2.640356 2.149515 2.110949 33 H 2.835459 1.091609 3.465347 4.189862 2.626835 34 H 2.755543 1.088688 2.858878 4.227895 3.109719 35 H 2.166420 4.204082 3.521481 1.090372 2.752587 36 H 2.171491 4.240629 2.677258 1.092545 3.448350 37 H 2.163818 4.709542 3.999890 1.092404 2.729213 38 H 3.230178 2.425374 2.714037 3.797883 3.755042 39 H 3.788741 3.844558 2.129210 3.699930 4.954197 40 H 5.125806 5.102236 3.424035 5.550227 6.461460 41 H 5.645871 5.688165 3.422986 5.415528 7.035662 42 H 4.994186 2.864846 3.739389 6.262024 5.603238 43 H 4.952875 5.447656 7.194678 5.814537 3.497623 44 H 6.469002 4.458466 4.918824 7.258119 7.007835 45 H 6.340883 6.939565 8.607826 6.869865 4.847345 46 H 4.580134 5.106655 6.138785 4.718604 3.725949 47 H 8.291211 8.767217 10.412168 8.636936 6.867622 48 H 7.053467 7.422231 8.502407 7.059891 6.145265 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.632026 6.795480 0.000000 19 C 1.383570 2.782960 7.991768 0.000000 20 C 2.755675 1.390303 8.132556 2.424641 0.000000 21 C 3.593767 4.095214 6.869474 4.310899 4.743174 22 C 6.668662 7.288931 1.367189 8.024896 8.560534 23 C 2.365182 2.384588 8.633793 1.386370 1.385450 24 C 7.900368 7.759766 1.476063 9.249833 9.129513 25 C 4.787508 4.151016 7.293767 5.412411 4.842237 26 C 9.126360 9.125310 2.509590 10.488652 10.490581 27 C 8.069108 7.510332 2.485339 9.368675 8.882790 28 C 10.314234 10.108453 3.779952 11.667796 11.485358 29 C 9.387242 8.670963 3.764135 10.667428 10.030672 30 C 10.432478 9.906970 4.269573 11.750454 11.278755 31 C 11.779478 11.122725 5.704521 13.081492 12.483013 32 H 2.722710 3.881216 4.312173 3.962887 4.847116 33 H 4.159450 4.462012 3.642370 5.480621 5.718733 34 H 2.944211 4.139179 4.754090 4.215677 5.139136 35 H 4.502342 3.845745 4.106542 5.519575 4.982285 36 H 3.282177 3.034358 5.357707 4.068022 3.858657 37 H 4.478431 4.656784 4.327971 5.443993 5.591339 38 H 4.013171 2.851117 4.909020 5.058417 4.171753 39 H 3.349495 1.083023 6.583355 3.865941 2.146731 40 H 2.151587 3.865427 8.647203 1.082520 3.410034 41 H 3.838877 2.163521 8.898651 3.399694 1.083283 42 H 3.473155 4.568332 7.145562 4.111858 5.087522 43 H 7.593838 8.327535 2.211470 8.940913 9.588065 44 H 5.676913 4.700922 8.002902 6.192536 5.287618 45 H 9.266570 9.531534 2.739265 10.631492 10.871387 46 H 7.288645 6.537015 2.674128 8.544972 7.899910 47 H 11.255381 11.144815 4.654419 12.617380 12.520164 48 H 9.710740 8.737188 4.632049 10.935267 10.062640 21 22 23 24 25 21 C 0.000000 22 C 6.928725 0.000000 23 C 4.815214 8.857577 0.000000 24 C 7.872635 2.538193 9.774325 0.000000 25 C 2.094996 7.707174 5.410707 7.989968 0.000000 26 C 8.996408 3.029449 11.084782 1.400439 9.185029 27 C 7.941105 3.765811 9.702125 1.401064 7.699566 28 C 10.025725 4.409786 12.177949 2.421237 9.999413 29 C 9.087069 4.947645 10.928115 2.421929 8.649001 30 C 10.067461 5.207556 12.108310 2.793691 9.757105 31 C 11.297670 6.618355 13.376425 4.228662 10.833795 32 H 4.838007 4.224244 4.853388 5.695804 5.978838 33 H 3.242150 3.847944 6.118766 4.651821 3.879126 34 H 2.648716 4.576478 5.142626 6.015316 4.140077 35 H 6.339949 4.876216 5.693155 4.914513 6.511516 36 H 6.003055 5.793707 4.286566 6.413224 6.499654 37 H 6.908760 4.660544 5.914539 5.400229 7.553837 38 H 3.674336 5.651464 5.088482 5.584061 3.149864 39 H 4.498928 7.264620 3.370707 7.374683 4.090685 40 H 4.838650 8.531670 2.161471 9.971433 6.174922 41 H 5.520338 9.430135 2.143974 9.795926 5.282271 42 H 1.080473 7.005145 4.866548 8.269715 3.154667 43 H 7.675843 1.079998 9.834459 2.941921 8.513775 44 H 3.139321 8.528475 5.991338 8.558718 1.080557 45 H 9.210699 2.740030 11.344789 2.162084 9.623774 46 H 7.251620 4.028100 8.783285 2.146735 6.899368 47 H 10.924981 5.072481 13.176082 3.404174 10.957918 48 H 9.354153 5.887026 11.063629 3.405406 8.681684 26 27 28 29 30 26 C 0.000000 27 C 2.414585 0.000000 28 C 1.385238 2.788902 0.000000 29 C 2.789208 1.385494 2.426749 0.000000 30 C 2.408171 2.407663 1.400246 1.399421 0.000000 31 C 3.719569 3.719898 2.453786 2.454170 1.434973 32 H 6.806701 6.149657 8.076056 7.527910 8.392210 33 H 5.780540 4.881350 6.861708 6.120632 7.008380 34 H 7.078662 6.422428 8.287008 7.732068 8.575792 35 H 6.212341 4.753510 7.163290 5.935445 7.045284 36 H 7.674063 6.417056 8.741993 7.656077 8.735352 37 H 6.505267 5.655126 7.619140 6.903098 7.793892 38 H 6.938518 5.179373 7.780468 6.254739 7.484344 39 H 8.767622 6.946439 9.641724 8.012866 9.307359 40 H 11.153055 10.198322 12.381874 11.525292 12.553475 41 H 11.179586 9.419459 12.099689 10.486572 11.785676 42 H 9.329655 8.500070 10.441706 9.705043 10.612944 43 H 2.924325 4.301566 4.253397 5.300778 5.281102 44 H 9.755004 8.116871 10.459156 8.944068 10.089231 45 H 1.084311 3.403030 2.131741 3.873373 3.385366 46 H 3.392595 1.083233 3.872070 2.146169 3.393363 47 H 2.146782 3.872944 1.084059 3.408630 2.157844 48 H 3.873448 2.147677 3.408638 1.084250 2.156770 31 32 33 34 35 31 C 0.000000 32 H 9.798785 0.000000 33 H 8.324278 3.285642 0.000000 34 H 9.939642 2.584964 1.778028 0.000000 35 H 8.295312 3.057642 4.303679 4.743510 0.000000 36 H 10.023134 2.494525 4.743120 4.518643 1.776223 37 H 9.113392 2.472833 4.901074 4.860974 1.774547 38 H 8.651259 4.037250 2.586632 3.478396 3.504722 39 H 10.453277 4.349725 4.481395 4.583364 3.577906 40 H 13.911897 4.478302 6.168602 4.701949 6.378739 41 H 12.924730 5.833127 6.560075 6.132474 5.556810 42 H 11.891937 4.760367 3.640203 2.546164 6.735647 43 H 6.620400 5.160568 4.677502 5.354206 5.933599 44 H 11.068620 6.917536 4.767794 5.191635 7.117901 45 H 4.583468 6.831872 6.021043 7.126831 6.647231 46 H 4.597463 5.588192 4.346943 5.886473 3.946258 47 H 2.675329 8.950878 7.770235 9.143526 8.165640 48 H 2.675562 8.059979 6.579788 8.235354 6.179327 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.995841 4.832583 0.000000 39 H 3.237383 4.762604 2.343032 0.000000 40 H 4.853216 6.069766 6.042292 4.948376 0.000000 41 H 4.551688 6.316881 4.710667 2.496929 4.297815 42 H 6.216412 7.037670 4.493005 5.155587 4.413907 43 H 6.832433 5.626237 6.639381 8.320886 9.382937 44 H 7.193926 8.310902 3.675399 4.470922 6.987436 45 H 7.957532 6.671904 7.487083 9.284932 11.207853 46 H 5.619914 5.093390 4.228478 5.918148 9.426305 47 H 9.712670 8.508512 8.824356 10.703442 13.294654 48 H 7.923959 7.347960 6.315215 7.973135 11.850625 41 42 43 44 45 41 H 0.000000 42 H 5.958300 0.000000 43 H 10.475331 7.688879 0.000000 44 H 5.526480 4.170776 9.335978 0.000000 45 H 11.631422 9.424216 2.284841 10.276365 0.000000 46 H 8.392691 7.874536 4.769104 7.289460 4.295070 47 H 13.154820 11.296776 4.708895 11.426623 2.455262 48 H 10.413781 10.062724 6.318077 8.853484 4.957585 46 47 48 46 H 0.000000 47 H 4.956119 0.000000 48 H 2.479103 4.303454 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2796312 0.0628356 0.0596790 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.5263573561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3100.4843739225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.010112 -0.011302 -0.011019 Rot= 0.999999 0.000952 0.000198 -0.000722 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3371 447. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1630 857. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99584656 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036389 0.000017772 -0.000395429 2 9 -0.000446253 0.001002832 -0.000411683 3 9 -0.000844056 -0.000145691 -0.000220800 4 8 0.000824264 -0.001373139 0.000195016 5 7 -0.000374398 0.000842401 -0.000404295 6 7 0.000843053 0.000601694 -0.000566324 7 7 0.000263069 -0.000547578 -0.000578989 8 7 -0.001255975 0.001471491 0.000142741 9 7 0.000148982 0.000000436 0.000009023 10 6 -0.000242140 -0.001069405 0.000091145 11 6 -0.000034648 0.000631811 0.000093727 12 6 0.000553644 -0.000774997 -0.000675725 13 6 -0.000177285 0.000287381 -0.000234490 14 6 0.000222984 0.000341167 0.000148323 15 6 -0.000393362 0.000036119 0.000566415 16 6 0.000365643 -0.000071523 0.001218089 17 6 0.000295882 0.000514235 0.000667178 18 6 -0.000256754 -0.000493343 -0.000523737 19 6 -0.000511853 -0.000064143 -0.000355080 20 6 -0.000569724 0.000041484 -0.000134405 21 6 0.000683350 -0.000300912 -0.001390489 22 6 -0.000238499 0.000147610 0.000223453 23 6 0.001351459 0.000255756 0.000437183 24 6 -0.000351075 0.000193324 -0.000286405 25 6 -0.000317375 -0.001192259 0.001943124 26 6 -0.000140127 -0.000072043 0.000014973 27 6 -0.000172754 -0.000422083 0.000899355 28 6 0.000246854 0.000185461 -0.000324498 29 6 0.000322810 0.000186876 -0.000259013 30 6 -0.000028356 -0.000152491 0.000392486 31 6 -0.000100552 0.000050420 -0.000178681 32 1 0.000610531 0.000051727 -0.000482246 33 1 0.000074778 -0.000067645 0.000262771 34 1 -0.000486738 -0.000431523 0.000370570 35 1 0.000071635 -0.000023338 -0.000317083 36 1 0.000091740 -0.000027401 0.000001233 37 1 0.000092974 -0.000016663 -0.000046895 38 1 0.000534882 0.000659343 0.000390041 39 1 -0.000455237 -0.000447971 -0.000365098 40 1 0.000071409 -0.000037073 -0.000017930 41 1 0.000123554 0.000004709 0.000053081 42 1 -0.000079136 0.000318964 -0.000060558 43 1 -0.000207435 0.000018110 0.000068709 44 1 -0.000027729 -0.000131470 0.000150231 45 1 0.000066612 0.000030703 -0.000072038 46 1 -0.000087688 0.000042215 -0.000117796 47 1 -0.000063377 -0.000008308 -0.000024066 48 1 -0.000033971 -0.000063042 0.000104887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943124 RMS 0.000488438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002265493 RMS 0.000457156 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= -1.68D-05 DEPred=-3.34D-04 R= 5.03D-02 Trust test= 5.03D-02 RLast= 2.69D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00564 0.00686 Eigenvalues --- 0.01065 0.01090 0.01231 0.01385 0.01610 Eigenvalues --- 0.01610 0.01684 0.01705 0.01744 0.01791 Eigenvalues --- 0.02000 0.02095 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02189 0.02202 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02262 Eigenvalues --- 0.02276 0.02279 0.02290 0.02368 0.02423 Eigenvalues --- 0.02484 0.02542 0.02567 0.03732 0.04504 Eigenvalues --- 0.04821 0.04988 0.05406 0.05608 0.05672 Eigenvalues --- 0.05767 0.06392 0.06986 0.09203 0.12612 Eigenvalues --- 0.14514 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16882 Eigenvalues --- 0.16982 0.17916 0.18329 0.21809 0.22000 Eigenvalues --- 0.22335 0.22592 0.23345 0.23640 0.23864 Eigenvalues --- 0.23913 0.24045 0.24523 0.24644 0.24843 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25989 0.27292 0.28174 0.28948 Eigenvalues --- 0.29244 0.29973 0.31773 0.32847 0.34242 Eigenvalues --- 0.34502 0.34510 0.34588 0.34779 0.34971 Eigenvalues --- 0.35125 0.35387 0.35486 0.35492 0.35528 Eigenvalues --- 0.35614 0.35630 0.35716 0.35931 0.35991 Eigenvalues --- 0.36035 0.38483 0.40063 0.41919 0.42556 Eigenvalues --- 0.42958 0.43198 0.44419 0.45675 0.45826 Eigenvalues --- 0.46793 0.46885 0.47336 0.47453 0.47594 Eigenvalues --- 0.47796 0.48099 0.48253 0.49410 0.51718 Eigenvalues --- 0.52941 0.53294 0.54922 0.56347 0.58338 Eigenvalues --- 0.61072 0.65308 1.28019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.39269404D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34805 0.65195 Iteration 1 RMS(Cart)= 0.05691896 RMS(Int)= 0.00110206 Iteration 2 RMS(Cart)= 0.00189903 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30079 -0.00049 0.00206 -0.00421 -0.00215 3.29864 R2 3.24324 -0.00037 0.00205 -0.00398 -0.00193 3.24131 R3 2.55726 -0.00070 0.00218 -0.00427 -0.00209 2.55517 R4 2.53189 0.00088 -0.00286 0.00552 0.00266 2.53455 R5 2.65707 -0.00002 -0.00364 0.00603 0.00239 2.65946 R6 1.83714 0.00049 0.00004 0.00039 0.00043 1.83758 R7 2.55871 -0.00084 -0.00187 0.00235 0.00048 2.55919 R8 2.73714 0.00100 -0.00102 0.00300 0.00198 2.73911 R9 2.53402 0.00019 0.00272 -0.00433 -0.00161 2.53241 R10 2.45011 0.00062 -0.00257 0.00474 0.00217 2.45227 R11 2.60739 -0.00042 -0.00218 0.00320 0.00102 2.60841 R12 2.49765 0.00042 0.00093 -0.00121 -0.00028 2.49737 R13 2.50042 -0.00013 -0.00413 0.00676 0.00263 2.50304 R14 2.56196 -0.00057 -0.00200 0.00277 0.00077 2.56273 R15 2.19199 0.00012 -0.00078 0.00134 0.00056 2.19256 R16 2.94933 -0.00111 -0.00171 0.00077 -0.00094 2.94839 R17 2.92853 -0.00083 -0.00124 0.00057 -0.00067 2.92786 R18 2.90277 0.00043 -0.00030 0.00124 0.00093 2.90370 R19 2.89574 -0.00001 -0.00057 0.00093 0.00036 2.89610 R20 2.84933 -0.00051 -0.00165 0.00193 0.00028 2.84961 R21 2.06659 -0.00072 0.00116 -0.00298 -0.00182 2.06477 R22 2.06284 0.00009 0.00044 -0.00060 -0.00016 2.06268 R23 2.05732 0.00065 0.00088 -0.00054 0.00034 2.05766 R24 2.63300 0.00043 -0.00056 0.00143 0.00087 2.63387 R25 2.63675 0.00004 -0.00089 0.00154 0.00066 2.63741 R26 2.06051 0.00026 -0.00009 0.00052 0.00043 2.06094 R27 2.06461 -0.00008 0.00018 -0.00041 -0.00024 2.06437 R28 2.06434 0.00003 0.00029 -0.00043 -0.00014 2.06420 R29 2.61457 0.00023 -0.00013 0.00046 0.00033 2.61490 R30 2.62729 0.00019 -0.00035 0.00077 0.00042 2.62771 R31 2.04662 -0.00019 0.00019 -0.00058 -0.00039 2.04622 R32 2.58361 0.00030 0.00020 -0.00004 0.00015 2.58377 R33 2.78935 -0.00025 -0.00073 0.00087 0.00013 2.78949 R34 2.61986 -0.00037 -0.00004 -0.00035 -0.00039 2.61947 R35 2.04567 -0.00005 -0.00024 0.00034 0.00010 2.04576 R36 2.61812 -0.00029 -0.00018 -0.00003 -0.00021 2.61791 R37 2.04711 -0.00009 -0.00025 0.00029 0.00004 2.04715 R38 2.04180 -0.00015 0.00007 -0.00032 -0.00025 2.04155 R39 2.04090 -0.00008 -0.00040 0.00055 0.00015 2.04105 R40 2.64645 0.00009 -0.00151 0.00261 0.00110 2.64754 R41 2.64763 -0.00064 -0.00206 0.00271 0.00065 2.64828 R42 2.04196 -0.00019 -0.00054 0.00062 0.00009 2.04204 R43 2.61772 0.00027 0.00033 -0.00027 0.00007 2.61779 R44 2.04905 -0.00008 0.00074 -0.00134 -0.00060 2.04845 R45 2.61820 0.00032 0.00061 -0.00068 -0.00007 2.61813 R46 2.04701 0.00014 0.00083 -0.00119 -0.00036 2.04666 R47 2.64608 -0.00029 -0.00153 0.00223 0.00070 2.64678 R48 2.04857 -0.00006 0.00015 -0.00034 -0.00019 2.04838 R49 2.64452 -0.00007 -0.00097 0.00155 0.00057 2.64509 R50 2.04894 -0.00012 0.00001 -0.00019 -0.00018 2.04876 R51 2.71171 0.00012 0.00151 -0.00236 -0.00084 2.71086 A1 1.56172 -0.00009 -0.00213 0.00332 0.00118 1.56291 A2 1.87743 0.00006 0.00027 -0.00026 0.00001 1.87744 A3 2.09615 0.00067 -0.00049 0.00208 0.00159 2.09774 A4 1.91093 -0.00021 -0.00129 0.00157 0.00029 1.91122 A5 2.26904 -0.00047 0.00133 -0.00322 -0.00189 2.26714 A6 1.95420 -0.00050 0.00084 -0.00230 -0.00146 1.95274 A7 1.79470 -0.00079 -0.00339 0.00394 0.00055 1.79525 A8 1.79574 -0.00162 -0.00461 0.00416 -0.00044 1.79530 A9 1.88073 -0.00185 -0.00379 0.00042 -0.00337 1.87736 A10 1.90228 0.00094 -0.00054 0.00233 0.00179 1.90407 A11 1.92561 0.00103 0.00336 0.00005 0.00341 1.92902 A12 1.92487 0.00041 0.00004 -0.00067 -0.00062 1.92425 A13 1.90579 0.00176 0.00110 0.00443 0.00553 1.91132 A14 1.92412 -0.00227 -0.00023 -0.00641 -0.00664 1.91749 A15 1.94492 0.00012 -0.00245 0.00385 0.00142 1.94635 A16 1.96231 -0.00045 -0.00412 0.00435 0.00025 1.96255 A17 1.85400 0.00027 0.00180 -0.00050 0.00129 1.85530 A18 1.92639 0.00005 -0.00178 0.00188 0.00013 1.92652 A19 1.89774 0.00002 0.00539 -0.00731 -0.00192 1.89582 A20 1.87465 0.00001 0.00180 -0.00313 -0.00134 1.87330 A21 1.93250 -0.00016 0.00097 -0.00208 -0.00112 1.93138 A22 1.89434 0.00044 0.00268 -0.00065 0.00202 1.89636 A23 1.88047 -0.00022 -0.00011 -0.00283 -0.00294 1.87753 A24 1.89864 0.00016 -0.00300 0.00716 0.00416 1.90281 A25 1.94984 -0.00021 -0.00175 0.00027 -0.00148 1.94836 A26 1.90718 0.00001 0.00139 -0.00202 -0.00062 1.90656 A27 2.14659 -0.00087 0.00131 -0.00398 -0.00270 2.14389 A28 2.10547 0.00107 -0.00111 0.00392 0.00278 2.10824 A29 2.03113 -0.00019 -0.00020 0.00006 -0.00016 2.03098 A30 1.92414 0.00024 -0.00438 0.00802 0.00364 1.92778 A31 1.92890 0.00002 0.00014 -0.00017 -0.00003 1.92887 A32 1.91846 0.00000 0.00129 -0.00213 -0.00084 1.91762 A33 1.90095 -0.00014 0.00116 -0.00235 -0.00119 1.89976 A34 1.89849 -0.00012 0.00060 -0.00135 -0.00075 1.89774 A35 1.89227 -0.00002 0.00129 -0.00222 -0.00093 1.89134 A36 1.98448 0.00036 0.00104 -0.00097 0.00008 1.98456 A37 2.11497 -0.00048 0.00069 -0.00215 -0.00145 2.11353 A38 2.18368 0.00012 -0.00170 0.00301 0.00132 2.18499 A39 2.08182 0.00009 0.00032 -0.00041 -0.00010 2.08172 A40 2.04211 -0.00007 -0.00034 0.00038 0.00002 2.04213 A41 2.15925 -0.00002 0.00001 0.00002 0.00003 2.15929 A42 2.13244 0.00003 -0.00020 0.00043 0.00024 2.13268 A43 2.05755 0.00057 -0.00281 0.00641 0.00360 2.06115 A44 2.09319 -0.00060 0.00299 -0.00685 -0.00386 2.08933 A45 2.00289 0.00017 -0.00041 0.00099 0.00058 2.00347 A46 2.07436 -0.00033 -0.00350 0.00514 0.00165 2.07601 A47 2.20590 0.00016 0.00387 -0.00611 -0.00224 2.20366 A48 2.04677 -0.00002 0.00091 -0.00160 -0.00068 2.04609 A49 2.11201 -0.00003 0.00056 -0.00103 -0.00047 2.11155 A50 2.12440 0.00005 -0.00148 0.00262 0.00114 2.12555 A51 2.06693 0.00002 0.00132 -0.00223 -0.00091 2.06602 A52 2.12078 -0.00011 0.00088 -0.00176 -0.00088 2.11989 A53 2.09548 0.00009 -0.00220 0.00399 0.00179 2.09727 A54 1.92495 0.00110 0.00375 -0.00385 -0.00009 1.92486 A55 2.14094 -0.00026 -0.00074 0.00094 0.00019 2.14113 A56 2.21728 -0.00084 -0.00301 0.00289 -0.00013 2.21715 A57 1.92145 0.00006 0.00066 -0.00105 -0.00038 1.92107 A58 2.11167 -0.00022 0.00082 -0.00199 -0.00117 2.11050 A59 2.24997 0.00017 -0.00148 0.00304 0.00156 2.25153 A60 2.06896 -0.00009 0.00056 -0.00106 -0.00050 2.06847 A61 2.08439 -0.00010 0.00128 -0.00227 -0.00099 2.08340 A62 2.12983 0.00019 -0.00185 0.00334 0.00149 2.13132 A63 2.11998 0.00040 0.00344 -0.00490 -0.00146 2.11852 A64 2.08524 -0.00028 -0.00327 0.00489 0.00162 2.08685 A65 2.07797 -0.00011 -0.00016 0.00001 -0.00015 2.07781 A66 1.99837 0.00152 0.00546 -0.00580 -0.00034 1.99803 A67 2.12571 -0.00073 -0.00201 0.00179 -0.00022 2.12550 A68 2.15909 -0.00079 -0.00345 0.00402 0.00056 2.15965 A69 2.10704 0.00005 0.00029 -0.00036 -0.00007 2.10697 A70 2.10169 0.00004 -0.00125 0.00222 0.00097 2.10266 A71 2.07440 -0.00009 0.00094 -0.00183 -0.00089 2.07351 A72 2.10693 0.00014 -0.00131 0.00243 0.00113 2.10806 A73 2.07714 -0.00000 -0.00312 0.00524 0.00212 2.07926 A74 2.09911 -0.00013 0.00443 -0.00768 -0.00325 2.09586 A75 2.08846 0.00000 0.00143 -0.00235 -0.00091 2.08755 A76 2.09937 -0.00002 0.00200 -0.00340 -0.00140 2.09797 A77 2.09534 0.00002 -0.00344 0.00575 0.00231 2.09765 A78 2.08844 0.00001 0.00291 -0.00482 -0.00192 2.08653 A79 2.10021 -0.00004 0.00047 -0.00088 -0.00042 2.09979 A80 2.09453 0.00003 -0.00337 0.00571 0.00233 2.09686 A81 2.09749 -0.00009 -0.00317 0.00510 0.00193 2.09943 A82 2.09207 0.00013 0.00095 -0.00133 -0.00038 2.09169 A83 2.09362 -0.00004 0.00222 -0.00377 -0.00155 2.09206 A84 3.14354 -0.00018 -0.00215 -0.00185 -0.00400 3.13954 A85 3.14060 0.00003 0.00017 0.00066 0.00083 3.14143 D1 0.00635 0.00003 0.00041 0.00025 0.00066 0.00700 D2 3.13769 0.00003 0.00810 -0.01189 -0.00380 3.13388 D3 -0.00281 -0.00011 -0.00237 0.00102 -0.00135 -0.00416 D4 3.12526 -0.00004 -0.00174 0.00165 -0.00008 3.12518 D5 -2.84250 0.00102 0.01887 -0.01384 0.00502 -2.83747 D6 -0.75357 0.00096 0.01643 -0.01309 0.00334 -0.75023 D7 1.36147 -0.00059 0.01791 -0.01949 -0.00159 1.35988 D8 3.03305 0.00007 0.00092 0.00061 0.00154 3.03459 D9 0.00659 0.00020 0.00429 -0.00256 0.00175 0.00833 D10 -1.04178 -0.00013 0.00291 -0.00216 0.00075 -1.04103 D11 1.04110 0.00025 0.00148 0.00496 0.00644 1.04754 D12 3.10438 0.00037 0.00454 0.00064 0.00518 3.10956 D13 1.95796 -0.00025 -0.00149 0.00223 0.00074 1.95869 D14 -2.24235 0.00013 -0.00292 0.00934 0.00643 -2.23592 D15 -0.17907 0.00025 0.00014 0.00503 0.00516 -0.17390 D16 -0.01247 -0.00024 -0.00463 0.00238 -0.00223 -0.01470 D17 3.13224 0.00001 -0.00513 0.00807 0.00295 3.13519 D18 -3.02395 -0.00019 -0.00062 -0.00172 -0.00233 -3.02627 D19 0.12076 0.00006 -0.00112 0.00397 0.00285 0.12362 D20 -0.00796 0.00007 0.00168 -0.00144 0.00025 -0.00772 D21 -3.13883 0.00007 -0.00636 0.01130 0.00494 -3.13389 D22 0.00582 -0.00016 -0.00366 0.00231 -0.00135 0.00447 D23 -3.12642 -0.00006 -0.00013 -0.00066 -0.00077 -3.12720 D24 0.00127 -0.00011 -0.00278 0.00205 -0.00073 0.00055 D25 3.13610 -0.00005 -0.00234 0.00278 0.00044 3.13654 D26 0.01229 0.00015 0.00267 -0.00101 0.00165 0.01394 D27 -3.13259 -0.00011 0.00320 -0.00702 -0.00381 -3.13640 D28 -0.00847 -0.00002 0.00016 -0.00070 -0.00055 -0.00902 D29 3.14003 -0.00008 -0.00030 -0.00144 -0.00174 3.13830 D30 -0.94223 -0.00004 0.03462 -0.03265 0.00197 -0.94026 D31 1.23108 -0.00022 0.02733 -0.02389 0.00343 1.23452 D32 -3.00639 -0.00029 0.02838 -0.02565 0.00274 -3.00366 D33 -3.01677 -0.00030 0.03751 -0.03534 0.00218 -3.01460 D34 -0.84346 -0.00047 0.03022 -0.02658 0.00364 -0.83983 D35 1.20224 -0.00054 0.03127 -0.02833 0.00294 1.20518 D36 1.14958 0.00112 0.03706 -0.02982 0.00724 1.15682 D37 -2.96030 0.00094 0.02977 -0.02106 0.00870 -2.95159 D38 -0.91459 0.00087 0.03082 -0.02281 0.00801 -0.90658 D39 1.20474 0.00121 0.02303 0.00936 0.03239 1.23714 D40 -0.87555 0.00067 0.02104 0.00695 0.02799 -0.84756 D41 -2.98240 0.00068 0.02239 0.00454 0.02693 -2.95547 D42 -3.01709 -0.00025 0.01813 0.01088 0.02900 -2.98809 D43 1.18581 -0.00078 0.01613 0.00847 0.02459 1.21040 D44 -0.92105 -0.00078 0.01748 0.00606 0.02354 -0.89751 D45 -0.91121 0.00075 0.01937 0.01182 0.03119 -0.88001 D46 -2.99149 0.00021 0.01738 0.00941 0.02679 -2.96471 D47 1.18484 0.00022 0.01873 0.00700 0.02573 1.21056 D48 -3.12499 0.00062 0.05020 0.03543 0.08564 -3.03936 D49 0.01638 0.00022 0.04992 0.02212 0.07205 0.08844 D50 1.09427 0.00119 0.05215 0.03220 0.08434 1.17862 D51 -2.04753 0.00080 0.05188 0.01889 0.07076 -1.97677 D52 -1.02301 0.00099 0.05155 0.03423 0.08577 -0.93724 D53 2.11837 0.00059 0.05127 0.02092 0.07219 2.19055 D54 1.12590 -0.00032 -0.00657 0.00344 -0.00313 1.12277 D55 -0.97656 -0.00033 -0.00526 0.00126 -0.00400 -0.98056 D56 -3.06457 -0.00032 -0.00778 0.00548 -0.00229 -3.06686 D57 -1.06744 0.00013 0.00187 -0.00648 -0.00460 -1.07205 D58 3.11328 0.00013 0.00318 -0.00866 -0.00547 3.10781 D59 1.02527 0.00014 0.00067 -0.00444 -0.00377 1.02150 D60 -3.11957 0.00008 -0.00250 0.00059 -0.00191 -3.12147 D61 1.06116 0.00008 -0.00119 -0.00159 -0.00278 1.05838 D62 -1.02685 0.00009 -0.00370 0.00263 -0.00107 -1.02792 D63 1.93099 0.00002 -0.00507 0.00596 0.00089 1.93189 D64 -1.22207 0.00003 0.00353 -0.00766 -0.00412 -1.22619 D65 -2.16870 -0.00012 -0.01264 0.01569 0.00305 -2.16565 D66 0.96142 -0.00011 -0.00404 0.00207 -0.00196 0.95945 D67 -0.10239 -0.00006 -0.00608 0.00609 0.00001 -0.10238 D68 3.02772 -0.00005 0.00253 -0.00753 -0.00500 3.02273 D69 -0.00490 0.00035 0.00402 -0.00196 0.00207 -0.00282 D70 3.13500 -0.00017 0.00064 -0.00731 -0.00664 3.12836 D71 3.13690 0.00073 0.00429 0.01082 0.01510 -3.13119 D72 -0.00638 0.00022 0.00090 0.00548 0.00638 -0.00001 D73 -3.13705 0.00015 -0.00083 0.00717 0.00636 -3.13069 D74 0.00823 0.00041 0.00239 0.00807 0.01049 0.01871 D75 0.00434 -0.00022 -0.00108 -0.00529 -0.00638 -0.00203 D76 -3.13357 0.00004 0.00213 -0.00439 -0.00225 -3.13582 D77 -3.13929 -0.00058 -0.00379 -0.00701 -0.01079 3.13310 D78 0.00278 -0.00046 -0.00283 -0.00559 -0.00841 -0.00563 D79 0.00396 -0.00008 -0.00048 -0.00178 -0.00226 0.00170 D80 -3.13715 0.00005 0.00048 -0.00036 0.00012 -3.13703 D81 -0.00012 0.00009 0.00086 0.00152 0.00238 0.00227 D82 3.14086 0.00013 0.00058 0.00260 0.00317 -3.13915 D83 3.13772 -0.00018 -0.00245 0.00064 -0.00179 3.13593 D84 -0.00449 -0.00013 -0.00273 0.00171 -0.00100 -0.00549 D85 -0.00096 0.00017 0.00390 -0.00209 0.00181 0.00086 D86 -3.12765 0.00010 0.00317 -0.00273 0.00044 -3.12721 D87 3.13047 0.00006 -0.00002 0.00122 0.00121 3.13168 D88 0.00378 -0.00001 -0.00075 0.00057 -0.00017 0.00361 D89 -2.93923 -0.00003 -0.00339 0.00479 0.00140 -2.93783 D90 0.20552 -0.00007 -0.00397 0.00455 0.00058 0.20610 D91 0.21290 0.00009 0.00064 0.00139 0.00204 0.21494 D92 -2.92553 0.00004 0.00006 0.00115 0.00122 -2.92431 D93 -3.14111 0.00000 -0.00067 0.00124 0.00058 -3.14053 D94 0.00072 -0.00007 0.00020 -0.00238 -0.00219 -0.00147 D95 0.00000 -0.00012 -0.00163 -0.00019 -0.00182 -0.00182 D96 -3.14135 -0.00019 -0.00077 -0.00382 -0.00459 3.13724 D97 3.13928 -0.00001 0.00049 -0.00115 -0.00067 3.13861 D98 -0.00255 0.00007 -0.00039 0.00250 0.00211 -0.00044 D99 -0.00171 -0.00005 0.00076 -0.00221 -0.00145 -0.00316 D100 3.13965 0.00002 -0.00012 0.00144 0.00134 3.14098 D101 -3.12963 -0.00004 0.00035 -0.00171 -0.00136 -3.13099 D102 0.02420 -0.00003 0.00219 -0.00438 -0.00219 0.02201 D103 0.00882 -0.00000 0.00093 -0.00146 -0.00054 0.00828 D104 -3.12054 0.00001 0.00276 -0.00414 -0.00137 -3.12191 D105 3.13171 0.00005 -0.00076 0.00238 0.00163 3.13333 D106 -0.00713 0.00003 -0.00237 0.00471 0.00234 -0.00479 D107 -0.00680 0.00000 -0.00133 0.00216 0.00083 -0.00598 D108 3.13754 -0.00001 -0.00294 0.00448 0.00154 3.13908 D109 -0.00472 -0.00001 0.00011 -0.00034 -0.00023 -0.00495 D110 -3.14056 0.00002 0.00077 -0.00092 -0.00015 -3.14071 D111 3.12482 -0.00002 -0.00172 0.00232 0.00060 3.12543 D112 -0.01102 0.00000 -0.00105 0.00173 0.00068 -0.01034 D113 0.00073 0.00000 0.00069 -0.00103 -0.00034 0.00039 D114 -3.13813 -0.00002 -0.00036 0.00011 -0.00025 -3.13838 D115 3.13953 0.00002 0.00232 -0.00337 -0.00105 3.13848 D116 0.00067 -0.00001 0.00128 -0.00223 -0.00095 -0.00028 D117 -0.00149 0.00001 -0.00076 0.00148 0.00073 -0.00076 D118 -3.14126 0.00004 0.00035 0.00030 0.00065 -3.14061 D119 3.13437 -0.00001 -0.00140 0.00203 0.00063 3.13500 D120 -0.00541 0.00002 -0.00029 0.00085 0.00056 -0.00485 D121 0.00347 -0.00001 0.00036 -0.00080 -0.00044 0.00303 D122 -3.13994 -0.00004 -0.00075 0.00038 -0.00037 -3.14031 D123 -3.14085 0.00002 0.00141 -0.00195 -0.00054 -3.14139 D124 -0.00107 -0.00001 0.00029 -0.00076 -0.00047 -0.00154 Item Value Threshold Converged? Maximum Force 0.002265 0.000002 NO RMS Force 0.000457 0.000001 NO Maximum Displacement 0.374683 0.000006 NO RMS Displacement 0.057266 0.000004 NO Predicted change in Energy=-2.813115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.781014 -1.690420 2.598138 2 9 0 -3.571863 -0.936137 1.768872 3 9 0 -6.979021 -0.956463 -1.434569 4 8 0 -0.806757 0.260924 -1.247610 5 7 0 -2.153493 2.015892 0.724502 6 7 0 1.563915 -1.044992 0.248038 7 7 0 -1.877110 2.743807 -0.383556 8 7 0 -3.718059 3.541023 0.639270 9 7 0 8.653546 0.957491 -1.684638 10 6 0 -1.512705 -0.209893 -0.124875 11 6 0 -0.872650 -1.568479 0.298049 12 6 0 -1.386254 0.822924 1.023083 13 6 0 -2.993904 -0.426319 -0.471671 14 6 0 -0.820180 -2.554230 -0.874237 15 6 0 0.498739 -1.395929 0.900905 16 6 0 -3.949969 -0.774904 0.480730 17 6 0 -3.452736 -0.263080 -1.779602 18 6 0 2.672144 -0.980266 1.068341 19 6 0 -5.290527 -0.959439 0.191583 20 6 0 -4.788534 -0.438996 -2.123482 21 6 0 -3.256872 2.497894 1.312792 22 6 0 2.435855 -1.297080 2.377243 23 6 0 -5.685121 -0.785161 -1.125754 24 6 0 3.968030 -0.576811 0.487936 25 6 0 -2.843266 3.645456 -0.391724 26 6 0 5.164498 -0.723324 1.201976 27 6 0 4.008195 -0.032663 -0.802894 28 6 0 6.371615 -0.328538 0.648807 29 6 0 5.209379 0.363492 -1.368318 30 6 0 6.396205 0.217515 -0.640746 31 6 0 7.643558 0.626915 -1.218990 32 1 0 -1.519619 -1.983782 1.074445 33 1 0 -0.337120 1.101910 1.136694 34 1 0 -1.755077 0.422241 1.965982 35 1 0 -0.164340 -2.177457 -1.659938 36 1 0 -1.818383 -2.707109 -1.290890 37 1 0 -0.438848 -3.518759 -0.531522 38 1 0 -1.004685 1.208205 -1.342751 39 1 0 -2.732478 0.002482 -2.543274 40 1 0 -5.996476 -1.226119 0.967777 41 1 0 -5.131402 -0.311395 -3.143143 42 1 0 -3.672083 2.069715 2.213570 43 1 0 3.125160 -1.309839 3.208667 44 1 0 -2.911113 4.399965 -1.162318 45 1 0 5.162404 -1.158288 2.194873 46 1 0 3.084354 0.079029 -1.356993 47 1 0 7.292440 -0.446479 1.208393 48 1 0 5.231193 0.786286 -2.366397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.494903 0.000000 3 F 8.776079 4.676663 0.000000 4 O 4.595491 4.263558 6.293952 0.000000 5 N 5.085134 3.437579 6.064833 2.963585 0.000000 6 N 2.559782 5.357331 8.707511 3.092323 4.838920 7 N 5.968122 4.587713 6.389532 2.838477 1.354267 8 N 7.172643 4.619776 5.929760 4.774416 2.186585 9 N 9.345072 12.844188 15.751282 9.495974 11.122781 10 C 3.855892 2.890301 5.670386 1.407325 2.467016 11 C 2.835469 3.138300 6.376857 2.395854 3.830161 12 C 3.673519 2.902995 6.362807 2.409919 1.449475 13 C 5.027095 2.369385 4.133931 2.420330 2.846316 14 C 3.920124 4.144395 6.387344 2.839838 5.021922 15 C 1.745567 4.187431 7.846303 3.010913 4.325041 16 C 5.263438 1.352135 3.588383 3.733615 3.327956 17 C 6.255121 3.613705 3.610334 2.749328 3.626608 18 C 2.533963 6.283336 9.970462 4.359695 5.690515 19 C 6.571868 2.332850 2.344225 4.864644 4.356326 20 C 7.408078 4.108267 2.353849 4.136616 4.591397 21 C 5.958071 3.478476 5.773644 4.190794 1.340095 22 C 1.715229 6.049221 10.162964 5.107002 5.896563 23 C 7.516500 3.587132 1.341226 4.990749 4.872549 24 C 3.981225 7.656363 11.121065 5.149030 6.652151 25 C 7.109589 5.117618 6.274523 4.041654 2.092182 26 C 4.701009 8.757321 12.428628 6.528791 7.828428 27 C 4.972914 8.055279 11.044064 4.844350 6.670526 28 C 6.075314 10.024793 13.526797 7.448013 8.841920 29 C 6.289812 9.414945 12.259843 6.018221 7.830850 30 C 6.757289 10.319861 13.450095 7.228612 8.842816 31 C 8.187492 11.711367 14.709635 8.458285 10.084078 32 H 2.774997 2.406552 6.095540 3.307388 4.064683 33 H 3.344122 3.875157 7.413713 2.571521 2.074723 34 H 3.360760 2.277005 6.383899 3.354476 2.059061 35 H 4.388862 4.990874 6.926868 2.555077 5.217898 36 H 4.786967 3.946286 5.451385 3.135997 5.145954 37 H 3.824351 4.666640 7.082000 3.864472 5.928741 38 H 5.207817 4.568457 6.355069 0.972404 2.499131 39 H 6.453267 4.492234 4.492431 2.335367 3.881675 40 H 6.986273 2.569940 2.609478 5.835445 5.033719 41 H 8.355877 5.191373 2.597891 4.756380 5.407669 42 H 5.840940 3.040222 5.779490 4.843717 2.127519 43 H 2.452062 6.860231 11.125601 6.147005 6.715336 44 H 8.053920 6.123924 6.731516 4.644055 3.133350 45 H 4.431971 8.747470 12.673901 7.035320 8.109239 46 H 4.907075 7.423396 10.116806 3.896895 5.959791 47 H 6.773289 10.889764 14.523082 8.492900 9.773591 48 H 7.112298 9.877296 12.369107 6.163159 8.099333 6 7 8 9 10 6 N 0.000000 7 N 5.156991 0.000000 8 N 7.005986 2.251848 0.000000 9 N 7.616301 10.760039 12.850361 0.000000 10 C 3.209679 2.987314 4.417791 10.351246 0.000000 11 C 2.492666 4.479881 5.858310 10.052859 1.560221 12 C 3.576773 2.430918 3.601762 10.399396 1.549357 13 C 4.655582 3.362245 4.183108 11.791917 1.536574 14 C 3.036643 5.424671 6.916684 10.136094 2.556765 15 C 1.297687 4.942864 6.497949 8.872682 2.550453 16 C 5.525396 4.174333 4.325060 12.904983 2.574151 17 C 5.467129 3.670546 4.515810 12.168027 2.550426 18 C 1.380311 6.055777 7.839697 6.863743 4.419299 19 C 6.855208 5.069145 4.788239 14.199718 3.864442 20 C 6.807712 4.651233 4.961781 13.521549 3.844213 21 C 6.076654 2.200412 1.324554 12.378024 3.527197 22 C 2.314594 6.523223 8.018632 7.761549 4.799344 23 C 7.382638 5.244561 5.069567 14.454984 4.329174 24 C 2.460999 6.778765 8.720976 5.387784 5.527081 25 C 6.467831 1.321551 1.356140 11.877435 4.087214 26 C 3.738673 8.007443 9.869201 4.830231 6.827092 27 C 2.846713 6.520847 8.634007 4.830855 5.565200 28 C 4.877285 8.862648 10.806254 3.507997 7.923078 29 C 4.229165 7.540157 9.686396 3.509299 6.860126 30 C 5.072957 8.654249 10.722988 2.594776 7.937232 31 C 6.473755 9.788886 11.875668 1.160252 9.259292 32 H 3.327530 4.960207 5.962045 10.943350 2.141284 33 H 3.002138 2.716349 4.198506 9.424057 2.166652 34 H 4.014948 3.305282 3.916665 11.043231 2.197731 35 H 2.812421 5.364846 7.114513 9.358612 2.836514 36 H 4.070733 5.526227 6.809804 11.101604 2.772926 37 H 3.276934 6.427303 7.871753 10.199908 3.502445 38 H 3.768980 2.009789 4.090580 9.667532 1.937088 39 H 5.229494 3.593173 4.860167 11.458221 2.716910 40 H 7.596732 5.878400 5.293840 15.047478 4.725548 41 H 7.540924 5.247856 5.580798 13.919845 4.713302 42 H 6.401593 3.228218 2.155292 12.975138 3.915081 43 H 3.357523 7.372842 8.772816 7.723229 5.816543 44 H 7.187666 2.102022 2.152826 12.077449 4.927740 45 H 4.092936 8.451591 10.166909 5.631625 7.130060 46 H 2.480178 5.715307 7.889442 5.647561 4.768075 47 H 5.839221 9.838336 11.724127 3.491901 8.908656 48 H 4.861870 7.634888 9.834212 3.493795 7.176138 11 12 13 14 15 11 C 0.000000 12 C 2.551132 0.000000 13 C 2.529173 2.525754 0.000000 14 C 1.532550 3.914771 3.068410 0.000000 15 C 1.507951 2.914007 3.875908 2.496464 0.000000 16 C 3.183242 3.069175 1.393786 3.846754 4.511455 17 C 3.560554 3.647574 1.395657 3.605469 4.907405 18 C 3.674902 4.441187 5.897677 4.295031 2.219121 19 C 4.460931 4.371677 2.449205 4.864498 5.848869 20 C 4.740643 4.803001 2.439126 4.667190 6.165865 21 C 4.821785 2.527581 3.435766 6.020342 5.425507 22 C 3.917003 4.575663 6.193288 4.770148 2.437574 23 C 5.079437 5.067908 2.792713 5.182714 6.536093 24 C 4.944860 5.560036 7.029368 5.356552 3.588520 25 C 5.616425 3.477247 4.075345 6.539251 6.185099 26 C 6.162672 6.733145 8.333597 6.593879 4.723595 27 C 5.233875 5.759019 7.020973 5.447622 4.132518 28 C 7.357979 7.851782 9.432814 7.680838 5.974408 29 C 6.595480 7.030807 8.289850 6.716605 5.516798 30 C 7.543696 7.981323 9.413673 7.733905 6.305552 31 C 8.924514 9.306063 10.715567 9.048391 7.722324 32 H 1.092628 2.810342 2.643800 2.147554 2.109373 33 H 2.849753 1.091523 3.461332 4.200541 2.644515 34 H 2.742926 1.088869 2.863023 4.219035 3.085420 35 H 2.169394 4.206419 3.533397 1.090600 2.758328 36 H 2.171547 4.242916 2.693505 1.092420 3.448508 37 H 2.163322 4.707928 4.011867 1.092330 2.727145 38 H 3.227945 2.427181 2.717985 3.795980 3.751772 39 H 3.741656 3.899275 2.131608 3.602686 4.925310 40 H 5.178739 5.045372 3.424490 5.652516 6.497778 41 H 5.617743 5.715790 3.423283 5.363290 7.016340 42 H 4.974184 2.862999 3.728356 6.248902 5.579386 43 H 4.951876 5.447780 7.195029 5.812428 3.497323 44 H 6.473819 4.460538 4.876153 7.267449 7.033944 45 H 6.339406 6.941413 8.612293 6.867269 4.845678 46 H 4.594706 5.119031 6.163147 4.734182 3.736175 47 H 8.291941 8.772996 10.422662 8.636814 6.866613 48 H 7.064070 7.435088 8.527169 7.071400 6.150890 16 17 18 19 20 16 C 0.000000 17 C 2.370297 0.000000 18 C 6.651304 6.792591 0.000000 19 C 1.383747 2.783516 8.010822 0.000000 20 C 2.756437 1.390524 8.132800 2.425363 0.000000 21 C 3.447306 4.150210 6.878269 4.164855 4.772766 22 C 6.681930 7.281760 1.367270 8.036672 8.554802 23 C 2.364667 2.384036 8.642685 1.386165 1.385337 24 C 7.920480 7.765818 1.476133 9.271198 9.138704 25 C 4.639563 4.192172 7.344988 5.247322 4.844151 26 C 9.143105 9.130080 2.509125 10.506389 10.497732 27 C 8.095121 7.528117 2.486866 9.397560 8.904578 28 C 10.332599 10.120244 3.779794 11.688142 11.499858 29 C 9.413213 8.694480 3.765708 10.697264 10.058455 30 C 10.453990 9.926208 4.268992 11.775301 11.301677 31 C 11.801017 11.146036 5.703497 13.107128 12.510443 32 H 2.778576 3.852706 4.310215 4.006055 4.826894 33 H 4.123760 4.480518 3.660028 5.447810 5.728719 34 H 2.908037 4.169066 4.730018 4.190100 5.164040 35 H 4.569530 3.806929 4.113687 5.584756 4.961884 36 H 3.378715 2.980474 5.358431 4.160272 3.828752 37 H 4.569613 4.608760 4.322242 5.532792 5.562288 38 H 3.991554 2.889372 4.911400 5.041955 4.200039 39 H 3.351300 1.082816 6.574153 3.866310 2.144411 40 H 2.151511 3.866025 8.672688 1.082571 3.410948 41 H 3.839672 2.163215 8.892655 3.400836 1.083305 42 H 3.342426 4.629846 7.131841 3.985419 5.133236 43 H 7.601661 8.321493 2.212428 8.947031 9.582105 44 H 5.527938 4.734806 8.068178 6.018128 5.278645 45 H 9.280119 9.529873 2.739007 10.645021 10.871372 46 H 7.320391 6.559663 2.678483 8.579926 7.927056 47 H 11.270719 11.154396 4.653136 12.634401 12.532014 48 H 9.738439 8.766763 4.633235 10.968018 10.097290 21 22 23 24 25 21 C 0.000000 22 C 6.924019 0.000000 23 C 4.756191 8.859081 0.000000 24 C 7.895151 2.536893 9.789317 0.000000 25 C 2.096030 7.743705 5.314631 8.061953 0.000000 26 C 9.017095 3.025879 11.096684 1.401020 9.260152 27 C 7.978787 3.766201 9.727840 1.401410 7.787178 28 C 10.056707 4.406333 12.195182 2.421723 10.089072 29 C 9.133533 4.947642 10.957571 2.422972 8.750435 30 C 10.109319 5.204481 12.132561 2.793011 9.858023 31 C 11.345918 6.614742 13.403594 4.227536 10.943922 32 H 4.812513 4.220737 4.860965 5.695424 5.965736 33 H 3.241100 3.870854 6.105802 4.666188 3.884128 34 H 2.643933 4.548529 5.144113 5.994721 4.139088 35 H 6.345060 4.882101 5.718642 4.924624 6.533860 36 H 5.995037 5.791539 4.321206 6.417551 6.497227 37 H 6.895134 4.654105 5.945507 5.395825 7.558223 38 H 3.713159 5.652622 5.091864 5.591565 3.197659 39 H 4.622912 7.253414 3.368656 7.377033 4.232339 40 H 4.636026 8.549610 2.162004 9.997161 5.960135 41 H 5.591183 9.418579 2.144975 9.800757 5.335029 42 H 1.080342 6.976318 4.832569 8.267602 3.155543 43 H 7.669648 1.080078 9.832779 2.941111 8.552185 44 H 3.140635 8.577581 5.880645 8.649523 1.080603 45 H 9.221168 2.736163 11.350532 2.162933 9.687992 46 H 7.293134 4.032214 8.814986 2.148203 6.984828 47 H 10.953000 5.067163 13.190149 3.404077 11.047029 48 H 9.408150 5.886973 11.098404 3.406000 8.790397 26 27 28 29 30 26 C 0.000000 27 C 2.415275 0.000000 28 C 1.385274 2.789396 0.000000 29 C 2.790984 1.385455 2.428681 0.000000 30 C 2.407884 2.406547 1.400616 1.399723 0.000000 31 C 3.718865 3.718070 2.453446 2.452941 1.434526 32 H 6.803120 6.155322 8.074192 7.533670 8.393322 33 H 5.796857 4.891934 6.876870 6.130579 7.019908 34 H 7.055249 6.410063 8.266906 7.721700 8.560393 35 H 6.221059 4.769142 7.174087 5.951329 7.058002 36 H 7.675312 6.429604 8.746204 7.669681 8.743887 37 H 6.497458 5.657093 7.612693 6.904677 7.790355 38 H 6.947321 5.192318 7.793439 6.271267 7.499830 39 H 8.770172 6.961812 9.653158 8.036413 9.327309 40 H 11.174748 10.230007 12.404720 11.556616 12.579744 41 H 11.182813 9.438575 12.111919 10.513668 11.807940 42 H 9.322530 8.515030 10.443945 9.727358 10.627709 43 H 2.920567 4.301575 4.249154 5.300263 5.277360 44 H 9.851573 8.225218 10.573929 9.070719 10.217196 45 H 1.083994 3.403797 2.130962 3.874835 3.384647 46 H 3.393980 1.083044 3.872394 2.144010 3.391246 47 H 2.145884 3.873342 1.083958 3.410958 2.159500 48 H 3.875134 2.147311 3.410990 1.084156 2.158385 31 32 33 34 35 31 C 0.000000 32 H 9.799969 0.000000 33 H 8.334632 3.305097 0.000000 34 H 9.925738 2.576669 1.777715 0.000000 35 H 8.307961 3.057963 4.313380 4.736683 0.000000 36 H 10.032408 2.491440 4.753517 4.517084 1.775552 37 H 9.109584 2.470496 4.913642 4.847831 1.774195 38 H 8.668640 4.036926 2.569939 3.482606 3.502784 39 H 10.478824 4.301646 4.526438 4.633023 3.482492 40 H 13.937941 4.541770 6.121810 4.658644 6.467127 41 H 12.953084 5.799130 6.580241 6.167735 5.509427 42 H 11.912509 4.728800 3.635697 2.539761 6.734004 43 H 6.615972 5.155878 4.700743 5.325512 5.939435 44 H 11.208934 6.905910 4.773684 5.190855 7.145269 45 H 4.582307 6.825410 6.039288 7.099436 6.653756 46 H 4.594080 5.600325 4.355599 5.880480 3.967054 47 H 2.677246 8.946151 7.785424 9.120645 8.174789 48 H 2.676088 8.067598 6.586151 8.228609 6.196341 36 37 38 39 40 36 H 0.000000 37 H 1.771590 0.000000 38 H 3.999309 4.829333 0.000000 39 H 3.121845 4.659079 2.424931 0.000000 40 H 4.975075 6.196073 6.015185 4.948800 0.000000 41 H 4.488472 6.255223 4.751882 2.492629 4.299389 42 H 6.207696 7.015724 4.528204 5.271041 4.221057 43 H 6.829128 5.618763 6.641654 8.313779 9.393233 44 H 7.191737 8.319627 3.722144 4.612679 6.760887 45 H 7.954921 6.661762 7.493201 9.280440 11.226351 46 H 5.639482 5.102787 4.242108 5.937057 9.464113 47 H 9.714111 8.499354 8.836775 10.713335 13.313940 48 H 7.940846 7.351840 6.333407 8.004104 11.883899 41 42 43 44 45 41 H 0.000000 42 H 6.040999 0.000000 43 H 10.464855 7.655986 0.000000 44 H 5.572276 4.172021 9.388502 0.000000 45 H 11.626439 9.405770 2.280594 10.360820 0.000000 46 H 8.416733 7.896911 4.772408 7.392835 4.297092 47 H 13.164572 11.294352 4.702415 11.542131 2.452931 48 H 10.449479 10.094138 6.317472 8.989196 4.958960 46 47 48 46 H 0.000000 47 H 4.956345 0.000000 48 H 2.475486 4.306689 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2843801 0.0623440 0.0595225 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.6268558293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3101.5846844812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.003690 0.011937 0.004038 Rot= 1.000000 -0.000454 -0.000103 0.000645 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1298 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1332 232. Error on total polarization charges = 0.01036 SCF Done: E(RwB97XD) = -1794.99595241 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000389975 -0.000057464 0.000040862 2 9 -0.000117684 -0.000697016 0.000222296 3 9 0.000104713 -0.000054559 0.000078673 4 8 -0.000017968 -0.000339827 0.000426078 5 7 0.000733268 0.000974844 -0.000801267 6 7 0.000402526 0.000289576 0.000228513 7 7 0.001118221 -0.001287267 -0.000610714 8 7 -0.000942039 0.000383265 0.000608509 9 7 -0.000530853 -0.000118060 0.000156097 10 6 -0.000087114 -0.000078407 0.000162232 11 6 -0.000120625 0.000838424 -0.000826544 12 6 0.000604606 0.000172027 -0.000136511 13 6 -0.000119286 0.000368511 -0.000483878 14 6 0.000134911 0.000161457 0.000084904 15 6 0.000570539 0.000166677 -0.000001239 16 6 0.000097794 -0.000109707 -0.000341425 17 6 0.000351836 -0.000370012 0.000468705 18 6 -0.000392326 -0.000145325 -0.000768321 19 6 -0.000198601 0.000001673 -0.000271079 20 6 -0.000202151 -0.000139048 0.000240761 21 6 -0.000001252 0.001583166 -0.001592494 22 6 -0.000158385 0.000028172 0.000188897 23 6 -0.000050148 0.000132509 -0.000063296 24 6 -0.000054141 0.000176412 -0.000393059 25 6 -0.000355354 -0.001689859 0.002399449 26 6 -0.000348992 0.000189213 -0.000526905 27 6 -0.000350168 -0.000436026 0.000957806 28 6 -0.000308729 0.000242507 -0.000632270 29 6 0.000415079 -0.000173012 0.000676854 30 6 0.000014149 -0.000019594 0.000125192 31 6 0.001065010 0.000190912 -0.000265521 32 1 -0.000706115 -0.000106196 0.000493280 33 1 0.000159324 -0.000077444 -0.000161010 34 1 0.000237930 0.000087017 -0.000141931 35 1 0.000057038 0.000170441 0.000048708 36 1 -0.000048178 0.000026502 0.000027619 37 1 0.000131294 -0.000075737 -0.000021609 38 1 -0.000411528 -0.000251756 0.000215562 39 1 0.000314011 0.000123834 0.000083532 40 1 0.000033165 0.000039809 -0.000104989 41 1 0.000006163 0.000002254 0.000157763 42 1 -0.000226583 0.000115000 -0.000131807 43 1 -0.000164652 0.000069657 -0.000072299 44 1 -0.000052993 -0.000102247 0.000243208 45 1 -0.000046820 -0.000118214 0.000075423 46 1 -0.000413559 -0.000140478 0.000043375 47 1 0.000109984 0.000089110 -0.000212723 48 1 0.000154655 -0.000035714 0.000106596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399449 RMS 0.000477346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001956356 RMS 0.000431178 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-04 DEPred=-2.81D-04 R= 3.76D-01 Trust test= 3.76D-01 RLast= 2.14D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00270 0.00344 0.00679 0.00705 Eigenvalues --- 0.01046 0.01089 0.01243 0.01445 0.01610 Eigenvalues --- 0.01614 0.01692 0.01703 0.01727 0.01791 Eigenvalues --- 0.01999 0.02092 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02201 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02275 Eigenvalues --- 0.02279 0.02289 0.02291 0.02379 0.02472 Eigenvalues --- 0.02518 0.02564 0.02595 0.03741 0.04602 Eigenvalues --- 0.04816 0.05171 0.05394 0.05596 0.05674 Eigenvalues --- 0.05840 0.06436 0.07025 0.09152 0.12614 Eigenvalues --- 0.13856 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16124 0.16840 Eigenvalues --- 0.17037 0.18297 0.20095 0.21498 0.22000 Eigenvalues --- 0.22255 0.22529 0.23324 0.23635 0.23854 Eigenvalues --- 0.23919 0.24397 0.24629 0.24695 0.24848 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25998 0.26267 0.27952 0.28899 0.29184 Eigenvalues --- 0.29683 0.30261 0.32031 0.32666 0.34492 Eigenvalues --- 0.34501 0.34532 0.34596 0.34777 0.35057 Eigenvalues --- 0.35170 0.35383 0.35483 0.35492 0.35572 Eigenvalues --- 0.35626 0.35666 0.35729 0.35928 0.36010 Eigenvalues --- 0.36079 0.38326 0.40162 0.41941 0.42517 Eigenvalues --- 0.42867 0.43124 0.44461 0.45715 0.46118 Eigenvalues --- 0.46795 0.47006 0.47277 0.47478 0.47766 Eigenvalues --- 0.47837 0.48227 0.48443 0.49786 0.51811 Eigenvalues --- 0.52753 0.52985 0.55193 0.56111 0.59693 Eigenvalues --- 0.61268 0.65041 1.28017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.18268372D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29656 0.32977 0.37367 Iteration 1 RMS(Cart)= 0.03266727 RMS(Int)= 0.00020175 Iteration 2 RMS(Cart)= 0.00037622 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29864 -0.00019 0.00269 -0.00334 -0.00065 3.29799 R2 3.24131 0.00002 0.00253 -0.00273 -0.00020 3.24111 R3 2.55517 0.00026 0.00272 -0.00282 -0.00010 2.55506 R4 2.53455 -0.00011 -0.00351 0.00382 0.00031 2.53486 R5 2.65946 -0.00092 -0.00377 0.00303 -0.00073 2.65873 R6 1.83758 -0.00018 -0.00028 0.00026 -0.00002 1.83756 R7 2.55919 -0.00156 -0.00141 0.00003 -0.00138 2.55782 R8 2.73911 -0.00017 -0.00198 0.00223 0.00025 2.73936 R9 2.53241 0.00074 0.00269 -0.00217 0.00051 2.53293 R10 2.45227 -0.00042 -0.00300 0.00298 -0.00002 2.45225 R11 2.60841 -0.00101 -0.00197 0.00101 -0.00096 2.60745 R12 2.49737 0.00046 0.00073 -0.00033 0.00040 2.49777 R13 2.50304 -0.00159 -0.00422 0.00321 -0.00100 2.50204 R14 2.56273 -0.00062 -0.00169 0.00107 -0.00061 2.56212 R15 2.19256 -0.00056 -0.00084 0.00070 -0.00014 2.19242 R16 2.94839 -0.00158 -0.00032 -0.00289 -0.00321 2.94519 R17 2.92786 -0.00006 -0.00024 -0.00024 -0.00048 2.92738 R18 2.90370 -0.00011 -0.00083 0.00090 0.00007 2.90377 R19 2.89610 -0.00029 -0.00058 0.00017 -0.00042 2.89568 R20 2.84961 -0.00046 -0.00114 0.00033 -0.00081 2.84880 R21 2.06477 0.00081 0.00194 -0.00126 0.00069 2.06546 R22 2.06268 0.00012 0.00037 -0.00020 0.00017 2.06285 R23 2.05766 -0.00024 0.00026 -0.00034 -0.00008 2.05759 R24 2.63387 0.00025 -0.00094 0.00137 0.00044 2.63431 R25 2.63741 -0.00078 -0.00097 0.00027 -0.00070 2.63671 R26 2.06094 0.00006 -0.00035 0.00054 0.00019 2.06113 R27 2.06437 0.00003 0.00027 -0.00028 -0.00001 2.06437 R28 2.06420 0.00011 0.00026 -0.00012 0.00014 2.06435 R29 2.61490 0.00019 -0.00031 0.00058 0.00027 2.61518 R30 2.62771 0.00010 -0.00049 0.00065 0.00016 2.62787 R31 2.04622 0.00018 0.00038 -0.00024 0.00014 2.04636 R32 2.58377 0.00033 0.00000 0.00037 0.00038 2.58415 R33 2.78949 -0.00035 -0.00051 -0.00001 -0.00052 2.78896 R34 2.61947 -0.00034 0.00025 -0.00069 -0.00044 2.61904 R35 2.04576 -0.00011 -0.00021 0.00006 -0.00014 2.04562 R36 2.61791 -0.00032 0.00004 -0.00045 -0.00041 2.61750 R37 2.04715 -0.00015 -0.00017 -0.00004 -0.00022 2.04693 R38 2.04155 -0.00007 0.00021 -0.00037 -0.00016 2.04139 R39 2.04105 -0.00016 -0.00033 0.00012 -0.00021 2.04084 R40 2.64754 -0.00038 -0.00164 0.00137 -0.00027 2.64727 R41 2.64828 -0.00119 -0.00164 0.00035 -0.00129 2.64699 R42 2.04204 -0.00024 -0.00037 0.00002 -0.00035 2.04169 R43 2.61779 0.00033 0.00014 0.00024 0.00039 2.61817 R44 2.04845 0.00012 0.00085 -0.00077 0.00008 2.04853 R45 2.61813 0.00053 0.00040 0.00016 0.00056 2.61870 R46 2.04666 0.00032 0.00073 -0.00031 0.00042 2.04707 R47 2.64678 -0.00076 -0.00137 0.00061 -0.00076 2.64603 R48 2.04838 -0.00003 0.00022 -0.00029 -0.00007 2.04831 R49 2.64509 -0.00036 -0.00096 0.00064 -0.00032 2.64478 R50 2.04876 -0.00011 0.00013 -0.00032 -0.00020 2.04856 R51 2.71086 0.00053 0.00146 -0.00090 0.00056 2.71142 A1 1.56291 -0.00048 -0.00205 0.00139 -0.00067 1.56224 A2 1.87744 -0.00078 0.00015 -0.00233 -0.00218 1.87526 A3 2.09774 -0.00057 -0.00140 0.00068 -0.00072 2.09702 A4 1.91122 0.00025 -0.00094 0.00125 0.00030 1.91152 A5 2.26714 0.00031 0.00209 -0.00200 0.00010 2.26724 A6 1.95274 -0.00016 0.00151 -0.00231 -0.00081 1.95193 A7 1.79525 -0.00153 -0.00233 -0.00076 -0.00309 1.79216 A8 1.79530 -0.00164 -0.00233 -0.00184 -0.00417 1.79113 A9 1.87736 0.00053 0.00020 -0.00245 -0.00224 1.87511 A10 1.90407 -0.00067 -0.00157 -0.00073 -0.00231 1.90177 A11 1.92902 -0.00039 -0.00048 0.00041 -0.00006 1.92896 A12 1.92425 -0.00043 0.00046 -0.00124 -0.00079 1.92346 A13 1.91132 -0.00058 -0.00326 0.00448 0.00122 1.91254 A14 1.91749 0.00152 0.00454 -0.00053 0.00401 1.92150 A15 1.94635 0.00025 -0.00240 0.00262 0.00023 1.94657 A16 1.96255 -0.00044 -0.00253 -0.00001 -0.00253 1.96002 A17 1.85530 -0.00007 0.00012 0.00023 0.00035 1.85565 A18 1.92652 0.00003 -0.00111 0.00060 -0.00049 1.92603 A19 1.89582 0.00008 0.00444 -0.00250 0.00194 1.89776 A20 1.87330 0.00016 0.00197 -0.00124 0.00073 1.87404 A21 1.93138 0.00003 0.00135 -0.00141 -0.00007 1.93131 A22 1.89636 -0.00004 0.00011 -0.00033 -0.00021 1.89615 A23 1.87753 0.00013 0.00201 -0.00111 0.00090 1.87843 A24 1.90281 -0.00032 -0.00465 0.00329 -0.00135 1.90145 A25 1.94836 0.00019 0.00004 0.00082 0.00087 1.94923 A26 1.90656 0.00001 0.00123 -0.00137 -0.00013 1.90643 A27 2.14389 0.00127 0.00265 -0.00096 0.00171 2.14560 A28 2.10824 -0.00123 -0.00259 0.00105 -0.00152 2.10672 A29 2.03098 -0.00004 -0.00000 -0.00014 -0.00014 2.03084 A30 1.92778 -0.00027 -0.00507 0.00462 -0.00045 1.92734 A31 1.92887 -0.00003 0.00010 -0.00011 -0.00000 1.92887 A32 1.91762 0.00011 0.00133 -0.00102 0.00031 1.91793 A33 1.89976 0.00012 0.00150 -0.00150 0.00001 1.89977 A34 1.89774 0.00005 0.00087 -0.00102 -0.00015 1.89760 A35 1.89134 0.00003 0.00140 -0.00111 0.00029 1.89163 A36 1.98456 0.00053 0.00054 0.00053 0.00108 1.98564 A37 2.11353 -0.00023 0.00142 -0.00213 -0.00070 2.11283 A38 2.18499 -0.00031 -0.00190 0.00154 -0.00035 2.18465 A39 2.08172 0.00049 0.00026 0.00064 0.00090 2.08262 A40 2.04213 -0.00032 -0.00021 -0.00042 -0.00063 2.04150 A41 2.15929 -0.00017 -0.00002 -0.00023 -0.00025 2.15904 A42 2.13268 0.00012 -0.00028 0.00051 0.00022 2.13290 A43 2.06115 -0.00035 -0.00414 0.00392 -0.00022 2.06093 A44 2.08933 0.00023 0.00443 -0.00443 -0.00000 2.08933 A45 2.00347 0.00007 -0.00065 0.00086 0.00021 2.00369 A46 2.07601 -0.00073 -0.00316 0.00184 -0.00133 2.07468 A47 2.20366 0.00066 0.00379 -0.00271 0.00108 2.20474 A48 2.04609 0.00011 0.00100 -0.00082 0.00019 2.04627 A49 2.11155 -0.00001 0.00065 -0.00071 -0.00006 2.11149 A50 2.12555 -0.00010 -0.00165 0.00152 -0.00013 2.12542 A51 2.06602 0.00010 0.00140 -0.00136 0.00003 2.06605 A52 2.11989 -0.00001 0.00113 -0.00122 -0.00009 2.11980 A53 2.09727 -0.00009 -0.00252 0.00258 0.00006 2.09733 A54 1.92486 0.00096 0.00222 0.00013 0.00235 1.92721 A55 2.14113 -0.00023 -0.00056 0.00031 -0.00025 2.14089 A56 2.21715 -0.00073 -0.00164 -0.00048 -0.00212 2.21504 A57 1.92107 0.00004 0.00065 -0.00047 0.00018 1.92125 A58 2.11050 -0.00008 0.00129 -0.00180 -0.00051 2.10999 A59 2.25153 0.00004 -0.00195 0.00228 0.00034 2.25187 A60 2.06847 -0.00002 0.00067 -0.00077 -0.00010 2.06837 A61 2.08340 0.00014 0.00143 -0.00127 0.00016 2.08356 A62 2.13132 -0.00012 -0.00210 0.00204 -0.00006 2.13126 A63 2.11852 0.00079 0.00300 -0.00149 0.00151 2.12002 A64 2.08685 -0.00065 -0.00301 0.00188 -0.00114 2.08572 A65 2.07781 -0.00014 0.00002 -0.00038 -0.00037 2.07745 A66 1.99803 0.00196 0.00337 0.00119 0.00456 2.00258 A67 2.12550 -0.00087 -0.00100 -0.00098 -0.00198 2.12352 A68 2.15965 -0.00109 -0.00238 -0.00020 -0.00257 2.15708 A69 2.10697 0.00013 0.00022 0.00004 0.00026 2.10722 A70 2.10266 -0.00012 -0.00140 0.00123 -0.00017 2.10249 A71 2.07351 -0.00001 0.00116 -0.00126 -0.00010 2.07341 A72 2.10806 -0.00007 -0.00154 0.00152 -0.00002 2.10803 A73 2.07926 -0.00027 -0.00328 0.00270 -0.00058 2.07868 A74 2.09586 0.00034 0.00483 -0.00422 0.00061 2.09646 A75 2.08755 0.00023 0.00146 -0.00109 0.00037 2.08793 A76 2.09797 0.00015 0.00213 -0.00176 0.00037 2.09834 A77 2.09765 -0.00037 -0.00360 0.00285 -0.00075 2.09690 A78 2.08653 0.00043 0.00302 -0.00231 0.00071 2.08723 A79 2.09979 -0.00006 0.00056 -0.00060 -0.00004 2.09975 A80 2.09686 -0.00038 -0.00358 0.00291 -0.00067 2.09620 A81 2.09943 -0.00059 -0.00318 0.00223 -0.00095 2.09848 A82 2.09169 0.00019 0.00081 -0.00044 0.00037 2.09206 A83 2.09206 0.00040 0.00236 -0.00179 0.00058 2.09264 A84 3.13954 0.00019 0.00158 0.00225 0.00383 3.14337 A85 3.14143 -0.00003 -0.00049 0.00003 -0.00045 3.14098 D1 0.00700 0.00000 -0.00023 0.00032 0.00009 0.00709 D2 3.13388 0.00010 0.00732 -0.00413 0.00317 3.13705 D3 -0.00416 -0.00005 -0.00041 -0.00149 -0.00190 -0.00606 D4 3.12518 -0.00005 -0.00094 -0.00048 -0.00141 3.12376 D5 -2.83747 -0.00015 0.00728 -0.00701 0.00027 -2.83720 D6 -0.75023 -0.00074 0.00707 -0.01032 -0.00325 -0.75348 D7 1.35988 0.00045 0.01138 -0.01119 0.00019 1.36007 D8 3.03459 0.00007 -0.00056 0.00178 0.00122 3.03580 D9 0.00833 0.00012 0.00123 0.00256 0.00379 0.01213 D10 -1.04103 0.00037 0.00114 0.00650 0.00764 -1.03339 D11 1.04754 -0.00003 -0.00368 0.00948 0.00580 1.05335 D12 3.10956 0.00003 -0.00104 0.00707 0.00603 3.11559 D13 1.95869 0.00029 -0.00137 0.00584 0.00446 1.96315 D14 -2.23592 -0.00011 -0.00619 0.00882 0.00263 -2.23330 D15 -0.17390 -0.00005 -0.00355 0.00641 0.00286 -0.17105 D16 -0.01470 -0.00013 -0.00108 -0.00273 -0.00381 -0.01851 D17 3.13519 -0.00015 -0.00501 0.00260 -0.00242 3.13277 D18 -3.02627 0.00001 0.00128 -0.00211 -0.00083 -3.02711 D19 0.12362 -0.00001 -0.00265 0.00321 0.00056 0.12418 D20 -0.00772 0.00005 0.00079 0.00097 0.00176 -0.00596 D21 -3.13389 -0.00005 -0.00712 0.00566 -0.00147 -3.13536 D22 0.00447 -0.00009 -0.00115 -0.00220 -0.00335 0.00112 D23 -3.12720 -0.00002 0.00047 -0.00092 -0.00044 -3.12764 D24 0.00055 -0.00009 -0.00108 -0.00162 -0.00271 -0.00216 D25 3.13654 -0.00006 -0.00165 0.00029 -0.00136 3.13518 D26 0.01394 0.00005 0.00037 0.00158 0.00195 0.01589 D27 -3.13640 0.00007 0.00451 -0.00403 0.00049 -3.13591 D28 -0.00902 0.00003 0.00047 0.00008 0.00056 -0.00846 D29 3.13830 -0.00001 0.00105 -0.00187 -0.00082 3.13748 D30 -0.94026 0.00014 0.01845 0.00793 0.02639 -0.91386 D31 1.23452 0.00003 0.01325 0.01074 0.02399 1.25850 D32 -3.00366 -0.00005 0.01434 0.00938 0.02373 -2.97993 D33 -3.01460 0.00088 0.01997 0.01098 0.03095 -2.98365 D34 -0.83983 0.00078 0.01476 0.01378 0.02854 -0.81128 D35 1.20518 0.00069 0.01586 0.01242 0.02828 1.23346 D36 1.15682 -0.00035 0.01615 0.00953 0.02568 1.18250 D37 -2.95159 -0.00046 0.01094 0.01234 0.02328 -2.92831 D38 -0.90658 -0.00054 0.01203 0.01098 0.02302 -0.88357 D39 1.23714 -0.00024 -0.00959 0.00862 -0.00096 1.23617 D40 -0.84756 -0.00000 -0.00763 0.00782 0.00019 -0.84737 D41 -2.95547 0.00008 -0.00611 0.00681 0.00070 -2.95478 D42 -2.98809 -0.00025 -0.01001 0.00448 -0.00553 -2.99362 D43 1.21040 -0.00002 -0.00806 0.00367 -0.00438 1.20602 D44 -0.89751 0.00007 -0.00654 0.00267 -0.00387 -0.90138 D45 -0.88001 -0.00027 -0.01084 0.00891 -0.00193 -0.88194 D46 -2.96471 -0.00004 -0.00888 0.00811 -0.00077 -2.96548 D47 1.21056 0.00004 -0.00736 0.00710 -0.00026 1.21030 D48 -3.03936 -0.00052 -0.03147 -0.00423 -0.03570 -3.07506 D49 0.08844 -0.00023 -0.02207 -0.00842 -0.03049 0.05795 D50 1.17862 -0.00058 -0.02944 -0.00424 -0.03367 1.14495 D51 -1.97677 -0.00029 -0.02004 -0.00842 -0.02845 -2.00523 D52 -0.93724 -0.00063 -0.03079 -0.00522 -0.03602 -0.97326 D53 2.19055 -0.00034 -0.02140 -0.00941 -0.03081 2.15974 D54 1.12277 -0.00019 -0.00157 -0.00475 -0.00632 1.11645 D55 -0.98056 -0.00014 -0.00020 -0.00583 -0.00604 -0.98660 D56 -3.06686 -0.00023 -0.00284 -0.00374 -0.00659 -3.07345 D57 -1.07205 0.00019 0.00431 -0.00713 -0.00282 -1.07487 D58 3.10781 0.00023 0.00567 -0.00821 -0.00254 3.10527 D59 1.02150 0.00014 0.00303 -0.00612 -0.00309 1.01842 D60 -3.12147 -0.00008 -0.00009 -0.00449 -0.00458 -3.12605 D61 1.05838 -0.00004 0.00127 -0.00557 -0.00429 1.05408 D62 -1.02792 -0.00012 -0.00137 -0.00348 -0.00485 -1.03277 D63 1.93189 -0.00017 -0.00354 -0.00066 -0.00419 1.92770 D64 -1.22619 -0.00006 0.00492 -0.00565 -0.00073 -1.22692 D65 -2.16565 -0.00015 -0.00939 0.00324 -0.00615 -2.17181 D66 0.95945 -0.00004 -0.00093 -0.00176 -0.00269 0.95676 D67 -0.10238 0.00006 -0.00349 -0.00017 -0.00366 -0.10605 D68 3.02273 0.00017 0.00496 -0.00517 -0.00020 3.02252 D69 -0.00282 -0.00023 0.00084 -0.00222 -0.00139 -0.00421 D70 3.12836 0.00009 0.00504 -0.00319 0.00183 3.13019 D71 -3.13119 -0.00051 -0.00816 0.00178 -0.00638 -3.13757 D72 -0.00001 -0.00018 -0.00397 0.00081 -0.00316 -0.00316 D73 -3.13069 -0.00008 -0.00495 0.00369 -0.00127 -3.13196 D74 0.01871 -0.00019 -0.00601 0.00394 -0.00208 0.01663 D75 -0.00203 0.00021 0.00386 -0.00024 0.00362 0.00159 D76 -3.13582 0.00010 0.00281 0.00001 0.00282 -3.13300 D77 3.13310 0.00036 0.00542 -0.00158 0.00384 3.13694 D78 -0.00563 0.00028 0.00430 -0.00143 0.00286 -0.00276 D79 0.00170 0.00004 0.00131 -0.00064 0.00068 0.00238 D80 -3.13703 -0.00004 0.00019 -0.00049 -0.00030 -3.13733 D81 0.00227 -0.00009 -0.00118 -0.00046 -0.00165 0.00062 D82 -3.13915 -0.00008 -0.00190 0.00081 -0.00109 -3.14024 D83 3.13593 0.00002 -0.00015 -0.00068 -0.00083 3.13510 D84 -0.00549 0.00003 -0.00086 0.00059 -0.00028 -0.00576 D85 0.00086 0.00009 0.00096 0.00238 0.00335 0.00420 D86 -3.12721 0.00010 0.00151 0.00131 0.00282 -3.12439 D87 3.13168 -0.00000 -0.00086 0.00103 0.00017 3.13185 D88 0.00361 0.00000 -0.00031 -0.00005 -0.00036 0.00325 D89 -2.93783 -0.00002 -0.00293 0.00262 -0.00031 -2.93814 D90 0.20610 -0.00005 -0.00268 0.00128 -0.00140 0.20470 D91 0.21494 0.00008 -0.00106 0.00404 0.00297 0.21792 D92 -2.92431 0.00005 -0.00082 0.00270 0.00188 -2.92243 D93 -3.14053 -0.00004 -0.00079 -0.00005 -0.00084 -3.14137 D94 -0.00147 0.00009 0.00165 -0.00013 0.00152 0.00006 D95 -0.00182 0.00004 0.00035 -0.00020 0.00014 -0.00168 D96 3.13724 0.00017 0.00279 -0.00028 0.00251 3.13975 D97 3.13861 0.00007 0.00075 0.00057 0.00133 3.13993 D98 -0.00044 -0.00007 -0.00171 0.00065 -0.00106 -0.00149 D99 -0.00316 0.00006 0.00145 -0.00067 0.00078 -0.00238 D100 3.14098 -0.00007 -0.00101 -0.00059 -0.00160 3.13938 D101 -3.13099 -0.00001 0.00116 -0.00189 -0.00074 -3.13173 D102 0.02201 0.00002 0.00280 -0.00286 -0.00006 0.02194 D103 0.00828 0.00002 0.00091 -0.00056 0.00035 0.00863 D104 -3.12191 0.00005 0.00255 -0.00153 0.00102 -3.12089 D105 3.13333 0.00001 -0.00158 0.00220 0.00062 3.13395 D106 -0.00479 -0.00002 -0.00300 0.00313 0.00012 -0.00467 D107 -0.00598 -0.00002 -0.00134 0.00089 -0.00045 -0.00642 D108 3.13908 -0.00005 -0.00277 0.00183 -0.00095 3.13814 D109 -0.00495 -0.00000 0.00023 -0.00037 -0.00014 -0.00509 D110 -3.14071 0.00002 0.00055 -0.00014 0.00041 -3.14030 D111 3.12543 -0.00004 -0.00141 0.00060 -0.00081 3.12462 D112 -0.01034 -0.00001 -0.00108 0.00083 -0.00025 -0.01059 D113 0.00039 0.00002 0.00063 -0.00030 0.00034 0.00073 D114 -3.13838 -0.00001 -0.00003 -0.00037 -0.00039 -3.13877 D115 3.13848 0.00004 0.00207 -0.00122 0.00084 3.13932 D116 -0.00028 0.00001 0.00140 -0.00129 0.00011 -0.00018 D117 -0.00076 -0.00000 -0.00095 0.00097 0.00003 -0.00073 D118 -3.14061 0.00003 -0.00026 0.00110 0.00084 -3.13977 D119 3.13500 -0.00002 -0.00125 0.00073 -0.00052 3.13448 D120 -0.00485 0.00001 -0.00056 0.00086 0.00029 -0.00455 D121 0.00303 -0.00000 0.00052 -0.00064 -0.00012 0.00290 D122 -3.14031 -0.00003 -0.00017 -0.00077 -0.00094 -3.14125 D123 -3.14139 0.00003 0.00119 -0.00058 0.00061 -3.14078 D124 -0.00154 -0.00000 0.00050 -0.00070 -0.00021 -0.00175 Item Value Threshold Converged? Maximum Force 0.001956 0.000002 NO RMS Force 0.000431 0.000001 NO Maximum Displacement 0.129747 0.000006 NO RMS Displacement 0.032663 0.000004 NO Predicted change in Energy=-1.093826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760319 -1.696911 2.589183 2 9 0 -3.543432 -1.004796 1.767263 3 9 0 -7.001807 -0.947600 -1.379662 4 8 0 -0.821797 0.234759 -1.278399 5 7 0 -2.119139 2.016442 0.697951 6 7 0 1.557557 -1.049137 0.243939 7 7 0 -1.857147 2.726659 -0.424108 8 7 0 -3.668761 3.559809 0.629058 9 7 0 8.644875 0.979205 -1.658097 10 6 0 -1.515314 -0.222677 -0.142943 11 6 0 -0.876926 -1.580531 0.278596 12 6 0 -1.360305 0.817451 0.994522 13 6 0 -3.002513 -0.431738 -0.468064 14 6 0 -0.812671 -2.560854 -0.897359 15 6 0 0.489798 -1.404779 0.889983 16 6 0 -3.942376 -0.807140 0.490587 17 6 0 -3.482352 -0.239570 -1.764078 18 6 0 2.659390 -0.980820 1.071677 19 6 0 -5.287228 -0.987095 0.218289 20 6 0 -4.823417 -0.409026 -2.090608 21 6 0 -3.205751 2.517659 1.301804 22 6 0 2.414628 -1.295624 2.379717 23 6 0 -5.703352 -0.780426 -1.087446 24 6 0 3.956751 -0.572319 0.498849 25 6 0 -2.812488 3.640091 -0.419077 26 6 0 5.150593 -0.713158 1.218128 27 6 0 4.000774 -0.029774 -0.791786 28 6 0 6.358779 -0.313856 0.670046 29 6 0 5.203232 0.370945 -1.351993 30 6 0 6.387563 0.230919 -0.619526 31 6 0 7.636254 0.644045 -1.192947 32 1 0 -1.528060 -1.999746 1.049903 33 1 0 -0.306344 1.085800 1.088172 34 1 0 -1.717305 0.428432 1.946763 35 1 0 -0.155841 -2.175938 -1.678412 36 1 0 -1.807945 -2.718519 -1.319192 37 1 0 -0.426043 -3.524309 -0.557328 38 1 0 -1.015818 1.182560 -1.376265 39 1 0 -2.774583 0.044665 -2.532792 40 1 0 -5.979949 -1.275661 0.998458 41 1 0 -5.182582 -0.257782 -3.101266 42 1 0 -3.608422 2.103863 2.214814 43 1 0 3.097332 -1.303309 3.216485 44 1 0 -2.886987 4.387241 -1.195941 45 1 0 5.145918 -1.147844 2.211182 46 1 0 3.078689 0.076655 -1.350262 47 1 0 7.277736 -0.427730 1.233461 48 1 0 5.228067 0.792285 -2.350505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435860 0.000000 3 F 8.750075 4.676191 0.000000 4 O 4.603545 4.268472 6.292913 0.000000 5 N 5.065276 3.507124 6.078032 2.960311 0.000000 6 N 2.560345 5.323774 8.712583 3.102777 4.808533 7 N 5.958105 4.644289 6.393809 2.830428 1.353538 8 N 7.147863 4.706042 5.954905 4.774887 2.188163 9 N 9.347042 12.814999 15.767332 9.503486 11.067557 10 C 3.849205 2.893762 5.670679 1.406937 2.466852 11 C 2.834242 3.107709 6.376879 2.392185 3.828467 12 C 3.655408 2.946821 6.370141 2.407424 1.449607 13 C 5.010622 2.370164 4.134184 2.419996 2.851933 14 C 3.921310 4.120508 6.414095 2.821477 5.020310 15 C 1.745222 4.146873 7.841202 3.018319 4.306760 16 C 5.226006 1.352081 3.588548 3.735355 3.367463 17 C 6.250998 3.613816 3.610491 2.745802 3.606872 18 C 2.534182 6.241749 9.967392 4.372546 5.653104 19 C 6.534356 2.332479 2.344096 4.865499 4.391822 20 C 7.398459 4.108098 2.353910 4.133655 4.579527 21 C 5.928715 3.569086 5.797268 4.189548 1.340368 22 C 1.715122 5.996513 10.145112 5.118430 5.861157 23 C 7.492435 3.586775 1.341389 4.989654 4.884331 24 C 3.981378 7.618967 11.124731 5.161831 6.607401 25 C 7.092120 5.185493 6.286496 4.037025 2.089192 26 C 4.703410 8.716231 12.429171 6.542219 7.782692 27 C 4.971000 8.025861 11.056437 4.854272 6.622661 28 C 6.077719 9.986745 13.531748 7.460435 8.792392 29 C 6.288749 9.387575 12.276087 6.027017 7.779913 30 C 6.758565 10.288266 13.462613 7.239406 8.791348 31 C 8.189204 11.681905 14.725524 8.468379 10.031284 32 H 2.774485 2.359292 6.080437 3.303454 4.074679 33 H 3.336808 3.912863 7.419848 2.567220 2.074750 34 H 3.326921 2.328326 6.394101 3.352776 2.059800 35 H 4.391034 4.971923 6.961704 2.532779 5.203622 36 H 4.786967 3.933823 5.487806 3.113841 5.156118 37 H 3.827189 4.633550 7.110298 3.848008 5.928087 38 H 5.212561 4.588586 6.353712 0.972393 2.492999 39 H 6.462449 4.492546 4.492630 2.328736 3.841251 40 H 6.938232 2.569249 2.609076 5.837121 5.082726 41 H 8.352866 5.191089 2.597951 4.752040 5.384313 42 H 5.802752 3.141382 5.809195 4.843692 2.127553 43 H 2.451543 6.803610 11.101519 6.158670 6.676476 44 H 8.040330 6.187532 6.739883 4.638417 3.130033 45 H 4.435970 8.701858 12.668918 7.049991 8.067442 46 H 4.903019 7.398716 10.132442 3.904351 5.913997 47 H 6.776837 10.849684 14.525978 8.505925 9.724299 48 H 7.110371 9.855187 12.391109 6.169368 8.048172 6 7 8 9 10 6 N 0.000000 7 N 5.134503 0.000000 8 N 6.978904 2.255048 0.000000 9 N 7.613278 10.717686 12.787347 0.000000 10 C 3.205502 2.982362 4.420466 10.342613 0.000000 11 C 2.492044 4.472864 5.860056 10.048270 1.558525 12 C 3.544212 2.429905 3.603201 10.352110 1.549103 13 C 4.656433 3.359950 4.192852 11.792734 1.536610 14 C 3.034111 5.410424 6.924574 10.126990 2.555372 15 C 1.297676 4.929885 6.481422 8.870252 2.546522 16 C 5.510777 4.203877 4.377702 12.893672 2.575576 17 C 5.485272 3.638039 4.494122 12.188777 2.549040 18 C 1.379803 6.031740 7.801200 6.864357 4.413416 19 C 6.845114 5.096086 4.843810 14.194741 3.865510 20 C 6.824710 4.626931 4.947874 13.546554 3.843393 21 C 6.044023 2.200269 1.324024 12.311182 3.529067 22 C 2.314492 6.502942 7.977948 7.764971 4.791604 23 C 7.386852 5.247185 5.091520 14.466982 4.329299 24 C 2.459363 6.748075 8.674091 5.388706 5.520655 25 C 6.444047 1.321764 1.355816 11.827369 4.084102 26 C 3.737892 7.977324 9.817650 4.831849 6.821099 27 C 2.842734 6.484470 8.586365 4.830757 5.557466 28 C 4.875853 8.828553 10.749815 3.509771 7.916477 29 C 4.225468 7.500621 9.633571 3.508359 6.852229 30 C 5.070806 8.616388 10.666308 2.594999 7.930217 31 C 6.471636 9.749516 11.816292 1.160178 9.252292 32 H 3.327801 4.961846 5.972300 10.940567 2.140332 33 H 2.957163 2.717424 4.199685 9.363636 2.165494 34 H 3.975869 3.304910 3.917914 10.985133 2.198093 35 H 2.810844 5.338836 7.110824 9.349221 2.832147 36 H 4.069007 5.518474 6.831963 11.092766 2.774603 37 H 3.271571 6.414079 7.880829 10.186996 3.501286 38 H 3.771974 1.999669 4.087877 9.666942 1.935270 39 H 5.260615 3.532892 4.811765 11.490974 2.714518 40 H 7.578562 5.919438 5.372133 15.034200 4.727001 41 H 7.566116 5.208894 5.548060 13.957487 4.711874 42 H 6.364989 3.227808 2.153611 12.899906 3.918278 43 H 3.357312 7.351288 8.724948 7.729596 5.807756 44 H 7.168084 2.100912 2.150915 12.033792 4.923580 45 H 4.093424 8.426117 10.117494 5.633681 7.125296 46 H 2.474415 5.678271 7.847175 5.647281 4.759420 47 H 5.838301 9.805294 11.665829 3.494230 8.902486 48 H 4.857430 7.592962 9.782154 3.491266 7.167752 11 12 13 14 15 11 C 0.000000 12 C 2.548827 0.000000 13 C 2.528902 2.529126 0.000000 14 C 1.532329 3.910507 3.084289 0.000000 15 C 1.507520 2.893461 3.871348 2.495502 0.000000 16 C 3.168605 3.091979 1.394017 3.846682 4.490085 17 C 3.571965 3.637341 1.395287 3.642356 4.917289 18 C 3.673440 4.404280 5.893169 4.292881 2.218081 19 C 4.450457 4.390860 2.449373 4.872684 5.830923 20 C 4.749773 4.797438 2.439027 4.705347 6.172981 21 C 4.823437 2.528004 3.445676 6.029465 5.404832 22 C 3.915381 4.542463 6.180742 4.770272 2.436430 23 C 5.079432 5.074431 2.792803 5.208149 6.531091 24 C 4.942614 5.517992 7.027520 5.352668 3.586884 25 C 5.611420 3.474823 4.076555 6.532974 6.170044 26 C 6.161659 6.692127 8.330401 6.591645 4.723243 27 C 5.229007 5.714005 7.022278 5.439372 4.128673 28 C 7.356162 7.808290 9.430958 7.676943 5.973560 29 C 6.590554 6.984663 8.292158 6.707699 5.513267 30 C 7.540608 7.935908 9.414647 7.727519 6.303789 31 C 8.921234 9.260301 10.717562 9.041189 7.720630 32 H 1.092992 2.822730 2.633797 2.149059 2.109813 33 H 2.844345 1.091611 3.463252 4.182917 2.622233 34 H 2.743164 1.088828 2.867585 4.224124 3.057572 35 H 2.168952 4.189950 3.551157 1.090702 2.758295 36 H 2.171345 4.249322 2.716759 1.092415 3.447606 37 H 2.163409 4.704462 4.026185 1.092405 2.725047 38 H 3.223744 2.423346 2.716200 3.779388 3.754609 39 H 3.761152 3.878057 2.131200 3.648626 4.946965 40 H 5.162556 5.071710 3.424620 5.652132 6.471944 41 H 5.631323 5.704507 3.422968 5.409017 7.030047 42 H 4.978430 2.863214 3.740886 6.265894 5.555281 43 H 4.950028 5.413435 7.179391 5.813198 3.496018 44 H 6.467527 4.457834 4.875008 7.257270 7.021485 45 H 6.340091 6.904606 8.607444 6.867634 4.846755 46 H 4.587629 5.074590 6.165854 4.722739 3.730376 47 H 8.290913 8.730597 10.420111 8.633962 6.866492 48 H 7.057859 7.388944 8.531370 7.060149 6.146467 16 17 18 19 20 16 C 0.000000 17 C 2.370079 0.000000 18 C 6.629567 6.805289 0.000000 19 C 1.383892 2.783191 7.992313 0.000000 20 C 2.756319 1.390608 8.143672 2.424931 0.000000 21 C 3.500711 4.132609 6.833170 4.217802 4.763484 22 C 6.649732 7.284275 1.367472 8.005345 8.553312 23 C 2.364728 2.383945 8.639296 1.385934 1.385121 24 C 7.902621 7.782789 1.475855 9.257532 9.155506 25 C 4.677820 4.160471 7.315506 5.285965 4.820082 26 C 9.122513 9.145796 2.509817 10.489177 10.512901 27 C 8.083465 7.548943 2.485215 9.391682 8.927323 28 C 10.314521 10.137965 3.780426 11.674195 11.518323 29 C 9.403464 8.716761 3.764648 10.693915 10.084026 30 C 10.441147 9.947189 4.269397 11.768018 11.325178 31 C 11.790035 11.168276 5.704199 13.102237 12.536274 32 H 2.750285 3.851749 4.309689 3.981004 4.822093 33 H 4.142591 4.469783 3.614800 5.464686 5.722158 34 H 2.932239 4.163167 4.680516 4.211376 5.162328 35 H 4.573403 3.850004 4.113007 5.598389 5.007808 36 H 3.388874 3.024359 5.356579 4.179365 3.875811 37 H 4.565714 4.646158 4.317742 5.538065 5.602931 38 H 4.001098 2.873438 4.917295 5.049252 4.188226 39 H 3.351139 1.082889 6.600900 3.866053 2.144547 40 H 2.151545 3.865628 8.644679 1.082495 3.410419 41 H 3.839442 2.163142 8.912506 3.400337 1.083191 42 H 3.399767 4.619432 7.078665 4.044566 5.131031 43 H 7.565329 8.320445 2.212689 8.910109 9.576181 44 H 5.562357 4.699428 8.044904 6.053486 5.249225 45 H 9.256004 9.543306 2.740289 10.622994 10.882962 46 H 7.311989 6.581680 2.675790 8.577907 7.951558 47 H 11.251077 11.171398 4.654159 12.618312 12.549410 48 H 9.732780 8.790906 4.631775 10.969792 10.126353 21 22 23 24 25 21 C 0.000000 22 C 6.876896 0.000000 23 C 4.777435 8.842412 0.000000 24 C 7.841820 2.537514 9.791691 0.000000 25 C 2.091875 7.714744 5.323981 8.025558 0.000000 26 C 8.959558 3.028871 11.096320 1.400877 9.221815 27 C 7.925058 3.765192 9.737605 1.400726 7.747733 28 C 9.994841 4.409441 12.198421 2.421952 10.046493 29 C 9.075353 4.947669 10.970379 2.422618 8.706860 30 C 10.047505 5.206727 12.142157 2.793707 9.813438 31 C 11.281990 6.617524 13.415862 4.228530 10.897311 32 H 4.825459 4.220068 4.846449 5.694239 5.967866 33 H 3.240744 3.839657 6.110957 4.612010 3.882906 34 H 2.645055 4.498076 5.153283 5.940780 4.136590 35 H 6.341411 4.883715 5.750789 4.921938 6.516892 36 H 6.020053 5.791086 4.357076 6.414294 6.500095 37 H 6.905689 4.654319 5.971592 5.388751 7.552673 38 H 3.708146 5.658335 5.090157 5.596614 3.191189 39 H 4.583201 7.270284 3.368603 7.408264 4.170889 40 H 4.709296 8.507478 2.161656 9.974081 6.017211 41 H 5.567580 9.425279 2.144721 9.827877 5.291965 42 H 1.080259 6.918152 4.859297 8.205993 3.151331 43 H 7.615423 1.079966 9.810671 2.942532 8.519419 44 H 3.136188 8.554964 5.886294 8.620110 1.080417 45 H 9.165875 2.740472 11.345598 2.162737 9.652917 46 H 7.244732 4.029500 8.827679 2.147410 6.947744 47 H 10.889605 5.071190 13.191651 3.404336 11.004121 48 H 9.351234 5.886409 11.115965 3.405467 8.745910 26 27 28 29 30 26 C 0.000000 27 C 2.414302 0.000000 28 C 1.385478 2.788879 0.000000 29 C 2.789905 1.385754 2.427527 0.000000 30 C 2.407976 2.407155 1.400216 1.399555 0.000000 31 C 3.719381 3.719097 2.453622 2.453462 1.434822 32 H 6.803529 6.151472 8.073954 7.529912 8.391659 33 H 5.747287 4.830115 6.823323 6.068019 6.960995 34 H 7.000154 6.356574 8.210002 7.666742 8.503748 35 H 6.219960 4.761257 7.170975 5.942460 7.051974 36 H 7.673377 6.422517 8.742703 7.661754 8.738138 37 H 6.492587 5.644772 7.605739 6.891534 7.780156 38 H 6.953362 5.193993 7.798162 6.271833 7.502554 39 H 8.800688 6.995863 9.685299 8.071324 9.361634 40 H 11.146911 10.216263 12.380514 11.545539 12.563558 41 H 11.208882 9.472048 12.142032 10.550847 11.843399 42 H 9.254692 8.455289 10.371922 9.662834 10.557514 43 H 2.925336 4.301667 4.254457 5.301786 5.281520 44 H 9.820616 8.192351 10.538805 9.033639 10.179614 45 H 1.084034 3.402830 2.131119 3.873786 3.384609 46 H 3.393113 1.083264 3.872097 2.144829 3.392111 47 H 2.146262 3.872787 1.083921 3.409695 2.158654 48 H 3.873951 2.147472 3.409661 1.084052 2.157741 31 32 33 34 35 31 C 0.000000 32 H 9.798197 0.000000 33 H 8.275477 3.318833 0.000000 34 H 9.868806 2.595422 1.777673 0.000000 35 H 8.300888 3.059041 4.279669 4.728932 0.000000 36 H 10.025751 2.491502 4.745845 4.536295 1.775635 37 H 9.098342 2.474253 4.896438 4.854069 1.774245 38 H 8.670753 4.034322 2.566352 3.478980 3.479994 39 H 10.513799 4.309193 4.504169 4.618606 3.538199 40 H 13.924386 4.510683 6.146083 4.687573 6.472740 41 H 12.991441 5.798463 6.567670 6.161301 5.565245 42 H 11.840044 4.746001 3.634486 2.540717 6.737522 43 H 6.620959 5.154935 4.671464 5.271798 5.941771 44 H 11.169160 6.905368 4.772462 5.188151 7.125114 45 H 4.582656 6.827611 5.998123 7.046871 6.655416 46 H 4.595441 5.594137 4.292177 5.830581 3.955255 47 H 2.676694 8.946897 7.734996 9.063806 8.172717 48 H 2.676057 8.062473 6.522297 8.175396 6.184540 36 37 38 39 40 36 H 0.000000 37 H 1.771832 0.000000 38 H 3.981098 4.813846 0.000000 39 H 3.168975 4.706982 2.392825 0.000000 40 H 4.985875 6.190538 6.027002 4.948470 0.000000 41 H 4.540836 6.306067 4.734145 2.492608 4.298792 42 H 6.243899 7.034815 4.523962 5.241692 4.304049 43 H 6.829124 5.620381 6.647624 8.327702 9.344380 44 H 7.188278 8.310036 3.715342 4.545082 6.815443 45 H 7.955298 6.660253 7.501169 9.309226 11.192494 46 H 5.629668 5.087125 4.241308 5.971616 9.455378 47 H 9.711506 8.493759 8.842327 10.745089 13.286851 48 H 7.930626 7.336037 6.331474 8.039563 11.879040 41 42 43 44 45 41 H 0.000000 42 H 6.026279 0.000000 43 H 10.467287 7.588103 0.000000 44 H 5.520530 4.167437 9.362903 0.000000 45 H 11.648700 9.338740 2.287249 10.333112 0.000000 46 H 8.451418 7.844539 4.770726 7.361675 4.296127 47 H 13.193872 11.219646 4.709012 11.506847 2.453396 48 H 10.490372 10.032244 6.318459 8.950465 4.957805 46 47 48 46 H 0.000000 47 H 4.956009 0.000000 48 H 2.476376 4.305158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2847132 0.0626042 0.0595844 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8086920658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7665508168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.002129 -0.003969 0.002770 Rot= 1.000000 0.000047 -0.000004 -0.000079 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1628 982. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99605039 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000213620 -0.000024188 -0.000057081 2 9 0.000276248 0.000042458 0.000079473 3 9 0.000201526 0.000019023 0.000084267 4 8 -0.000056241 0.000203330 0.000124181 5 7 0.000034194 -0.000162105 -0.000132239 6 7 0.000098529 -0.000112199 0.000312535 7 7 0.000214814 -0.000055137 0.000169574 8 7 0.000200816 -0.000310234 -0.000061279 9 7 -0.000324816 -0.000138366 0.000218846 10 6 0.000119357 -0.000170226 -0.000029032 11 6 0.000045176 0.000150265 -0.000301916 12 6 -0.000300118 0.000249681 -0.000232175 13 6 0.000060044 -0.000006303 -0.000241567 14 6 0.000020299 0.000105439 -0.000023527 15 6 0.000386226 -0.000186216 -0.000048322 16 6 0.000069360 0.000026839 -0.000010662 17 6 0.000133136 -0.000075683 0.000207576 18 6 -0.000168504 0.000238011 -0.000257764 19 6 0.000008310 0.000028060 -0.000156349 20 6 -0.000063942 -0.000074714 0.000145712 21 6 0.000143588 0.000656072 -0.000183637 22 6 0.000094100 -0.000090221 0.000079289 23 6 -0.000253800 0.000014372 -0.000171218 24 6 0.000108104 0.000024041 -0.000137218 25 6 -0.000355007 -0.000138437 0.000271740 26 6 -0.000152907 0.000135965 -0.000332911 27 6 -0.000148830 -0.000118011 0.000318864 28 6 -0.000328993 0.000071875 -0.000287194 29 6 0.000191851 -0.000149963 0.000453274 30 6 0.000084871 -0.000032310 0.000097341 31 6 0.000556851 0.000243560 -0.000377968 32 1 -0.000099586 -0.000110219 0.000177202 33 1 0.000017420 -0.000100594 -0.000053035 34 1 -0.000212720 -0.000116029 0.000113965 35 1 -0.000046579 0.000059320 0.000171015 36 1 -0.000166026 0.000068123 -0.000028768 37 1 0.000011282 -0.000052294 0.000020442 38 1 -0.000092175 -0.000052536 -0.000020058 39 1 0.000156560 -0.000024288 0.000032540 40 1 0.000016084 0.000009859 -0.000048886 41 1 -0.000020145 0.000001497 0.000078595 42 1 -0.000123759 0.000019866 0.000008150 43 1 -0.000017032 0.000030810 -0.000071840 44 1 -0.000023382 0.000027510 0.000048399 45 1 -0.000057624 -0.000095574 0.000086943 46 1 -0.000205706 -0.000089482 0.000048054 47 1 0.000084153 0.000052563 -0.000110140 48 1 0.000098612 0.000006789 0.000026810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656072 RMS 0.000171287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558985 RMS 0.000142365 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.80D-05 DEPred=-1.09D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.5227D-01 3.4841D-01 Trust test= 8.96D-01 RLast= 1.16D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00231 0.00327 0.00387 0.00688 0.00739 Eigenvalues --- 0.01012 0.01089 0.01246 0.01448 0.01609 Eigenvalues --- 0.01611 0.01691 0.01713 0.01732 0.01791 Eigenvalues --- 0.02000 0.02098 0.02104 0.02154 0.02160 Eigenvalues --- 0.02173 0.02189 0.02190 0.02203 0.02208 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02329 0.02419 0.02486 Eigenvalues --- 0.02537 0.02565 0.02585 0.03788 0.04598 Eigenvalues --- 0.04826 0.05172 0.05399 0.05602 0.05677 Eigenvalues --- 0.05862 0.06715 0.07043 0.09229 0.12630 Eigenvalues --- 0.14700 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16014 0.16084 0.16962 Eigenvalues --- 0.17264 0.18571 0.20033 0.21829 0.22002 Eigenvalues --- 0.22337 0.22539 0.23252 0.23623 0.23895 Eigenvalues --- 0.23970 0.24166 0.24645 0.24827 0.24892 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25193 Eigenvalues --- 0.25716 0.26324 0.27873 0.28430 0.29220 Eigenvalues --- 0.29624 0.30396 0.32077 0.32852 0.34451 Eigenvalues --- 0.34512 0.34532 0.34599 0.34829 0.35099 Eigenvalues --- 0.35187 0.35405 0.35477 0.35492 0.35538 Eigenvalues --- 0.35624 0.35631 0.35716 0.35933 0.36011 Eigenvalues --- 0.36037 0.38319 0.40149 0.41943 0.42539 Eigenvalues --- 0.43074 0.43243 0.44625 0.45800 0.46011 Eigenvalues --- 0.46720 0.46824 0.47321 0.47516 0.47691 Eigenvalues --- 0.47818 0.48076 0.48234 0.49527 0.51700 Eigenvalues --- 0.52928 0.53030 0.54861 0.56455 0.59117 Eigenvalues --- 0.61282 0.65056 1.28216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.33985929D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.14107 0.26359 0.31480 0.28054 Iteration 1 RMS(Cart)= 0.01684748 RMS(Int)= 0.00006872 Iteration 2 RMS(Cart)= 0.00014794 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29799 -0.00008 0.00273 -0.00277 -0.00004 3.29795 R2 3.24111 0.00019 0.00220 -0.00176 0.00045 3.24156 R3 2.55506 0.00015 0.00227 -0.00198 0.00029 2.55536 R4 2.53486 -0.00022 -0.00308 0.00271 -0.00037 2.53449 R5 2.65873 -0.00011 -0.00236 0.00189 -0.00047 2.65825 R6 1.83756 -0.00003 -0.00022 0.00018 -0.00004 1.83752 R7 2.55782 -0.00018 0.00009 -0.00052 -0.00042 2.55739 R8 2.73936 -0.00003 -0.00183 0.00172 -0.00011 2.73925 R9 2.53293 0.00011 0.00169 -0.00133 0.00036 2.53329 R10 2.45225 -0.00030 -0.00238 0.00195 -0.00042 2.45183 R11 2.60745 -0.00042 -0.00072 0.00003 -0.00069 2.60676 R12 2.49777 0.00011 0.00022 -0.00002 0.00021 2.49798 R13 2.50204 -0.00043 -0.00248 0.00171 -0.00077 2.50127 R14 2.56212 -0.00036 -0.00079 0.00025 -0.00054 2.56158 R15 2.19242 -0.00041 -0.00055 0.00033 -0.00023 2.19219 R16 2.94519 -0.00005 0.00258 -0.00314 -0.00057 2.94462 R17 2.92738 -0.00005 0.00028 -0.00049 -0.00021 2.92717 R18 2.90377 -0.00056 -0.00075 -0.00018 -0.00093 2.90284 R19 2.89568 -0.00024 -0.00010 -0.00037 -0.00047 2.89521 R20 2.84880 0.00004 -0.00018 0.00004 -0.00014 2.84866 R21 2.06546 0.00023 0.00099 -0.00049 0.00050 2.06595 R22 2.06285 -0.00001 0.00014 -0.00011 0.00003 2.06288 R23 2.05759 0.00021 0.00024 0.00008 0.00032 2.05791 R24 2.63431 -0.00033 -0.00114 0.00080 -0.00033 2.63398 R25 2.63671 -0.00040 -0.00017 -0.00039 -0.00056 2.63615 R26 2.06113 -0.00013 -0.00046 0.00029 -0.00017 2.06096 R27 2.06437 0.00015 0.00022 -0.00001 0.00022 2.06458 R28 2.06435 0.00006 0.00008 0.00003 0.00012 2.06446 R29 2.61518 0.00003 -0.00049 0.00054 0.00005 2.61522 R30 2.62787 0.00009 -0.00054 0.00061 0.00008 2.62795 R31 2.04636 0.00007 0.00020 -0.00006 0.00013 2.04649 R32 2.58415 0.00007 -0.00033 0.00047 0.00014 2.58428 R33 2.78896 -0.00011 0.00006 -0.00032 -0.00026 2.78870 R34 2.61904 -0.00003 0.00059 -0.00066 -0.00007 2.61897 R35 2.04562 -0.00005 -0.00004 -0.00006 -0.00010 2.04552 R36 2.61750 -0.00008 0.00040 -0.00053 -0.00013 2.61737 R37 2.04693 -0.00007 0.00005 -0.00018 -0.00013 2.04680 R38 2.04139 0.00004 0.00031 -0.00027 0.00004 2.04144 R39 2.04084 -0.00007 -0.00008 -0.00006 -0.00014 2.04070 R40 2.64727 -0.00028 -0.00107 0.00064 -0.00044 2.64684 R41 2.64699 -0.00050 -0.00016 -0.00064 -0.00080 2.64618 R42 2.04169 -0.00001 0.00002 -0.00011 -0.00009 2.04160 R43 2.61817 0.00010 -0.00023 0.00039 0.00016 2.61833 R44 2.04853 0.00012 0.00061 -0.00039 0.00022 2.04875 R45 2.61870 0.00022 -0.00018 0.00050 0.00033 2.61902 R46 2.04707 0.00014 0.00021 0.00008 0.00029 2.04737 R47 2.64603 -0.00034 -0.00042 -0.00012 -0.00054 2.64548 R48 2.04831 0.00001 0.00024 -0.00022 0.00002 2.04833 R49 2.64478 -0.00022 -0.00049 0.00015 -0.00034 2.64444 R50 2.04856 -0.00002 0.00028 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3.13996 D116 -0.00018 0.00001 0.00103 -0.00069 0.00034 0.00016 D117 -0.00073 -0.00001 -0.00078 0.00057 -0.00021 -0.00094 D118 -3.13977 0.00000 -0.00096 0.00111 0.00015 -3.13962 D119 3.13448 -0.00001 -0.00053 0.00014 -0.00039 3.13409 D120 -0.00455 -0.00000 -0.00071 0.00068 -0.00003 -0.00458 D121 0.00290 0.00000 0.00052 -0.00044 0.00009 0.00299 D122 -3.14125 -0.00001 0.00070 -0.00097 -0.00027 -3.14152 D123 -3.14078 0.00001 0.00040 -0.00002 0.00038 -3.14039 D124 -0.00175 0.00000 0.00058 -0.00055 0.00003 -0.00172 Item Value Threshold Converged? Maximum Force 0.000559 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.100138 0.000006 NO RMS Displacement 0.016873 0.000004 NO Predicted change in Energy=-2.046227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764099 -1.703133 2.595911 2 9 0 -3.557638 -1.002470 1.767175 3 9 0 -6.991678 -0.960077 -1.407054 4 8 0 -0.816982 0.240984 -1.257180 5 7 0 -2.115968 2.018627 0.708281 6 7 0 1.554427 -1.051100 0.249487 7 7 0 -1.829904 2.728175 -0.408038 8 7 0 -3.651232 3.575709 0.617898 9 7 0 8.631282 0.988527 -1.676477 10 6 0 -1.517142 -0.223375 -0.128944 11 6 0 -0.879433 -1.582055 0.289841 12 6 0 -1.372838 0.812175 1.013941 13 6 0 -3.000975 -0.434833 -0.465374 14 6 0 -0.818675 -2.559434 -0.888424 15 6 0 0.489013 -1.408700 0.897865 16 6 0 -3.947513 -0.809071 0.486887 17 6 0 -3.470282 -0.248073 -1.765709 18 6 0 2.658337 -0.982908 1.073857 19 6 0 -5.289894 -0.991923 0.204391 20 6 0 -4.808501 -0.420611 -2.102318 21 6 0 -3.207068 2.529473 1.296183 22 6 0 2.417677 -1.300092 2.382158 23 6 0 -5.696037 -0.789841 -1.105161 24 6 0 3.952831 -0.571967 0.496665 25 6 0 -2.778035 3.649222 -0.416308 26 6 0 5.150279 -0.712751 1.209482 27 6 0 3.989889 -0.027101 -0.792749 28 6 0 6.355320 -0.310722 0.656281 29 6 0 5.189391 0.376410 -1.357694 30 6 0 6.377685 0.236828 -0.631930 31 6 0 7.623306 0.652657 -1.210741 32 1 0 -1.529628 -2.002165 1.061827 33 1 0 -0.318167 1.070921 1.125184 34 1 0 -1.748817 0.423207 1.959064 35 1 0 -0.162238 -2.172876 -1.668873 36 1 0 -1.815014 -2.713780 -1.309268 37 1 0 -0.433124 -3.524559 -0.551722 38 1 0 -1.013352 1.188596 -1.351947 39 1 0 -2.756047 0.033995 -2.529321 40 1 0 -5.988407 -1.279274 0.979758 41 1 0 -5.159947 -0.273338 -3.116197 42 1 0 -3.628281 2.117899 2.201828 43 1 0 3.102798 -1.307884 3.216855 44 1 0 -2.833997 4.398257 -1.192846 45 1 0 5.150885 -1.150127 2.201495 46 1 0 3.064497 0.078355 -1.346219 47 1 0 7.277484 -0.424605 1.214446 48 1 0 5.209214 0.799640 -2.355491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455912 0.000000 3 F 8.759449 4.676554 0.000000 4 O 4.596272 4.266627 6.292208 0.000000 5 N 5.070447 3.510940 6.092608 2.951342 0.000000 6 N 2.560366 5.332819 8.705649 3.092427 4.806819 7 N 5.948870 4.651272 6.422238 2.816589 1.353313 8 N 7.160577 4.721156 5.986013 4.761227 2.188540 9 N 9.348310 12.821568 15.746318 9.487061 11.056743 10 C 3.849491 2.892384 5.669819 1.406688 2.467004 11 C 2.834399 3.113072 6.373841 2.391787 3.830016 12 C 3.660041 2.938307 6.369730 2.406912 1.449551 13 C 5.015559 2.369887 4.133806 2.419403 2.860100 14 C 3.921609 4.120469 6.397882 2.824593 5.019072 15 C 1.745200 4.158859 7.840577 3.011860 4.309111 16 C 5.238952 1.352236 3.588420 3.734248 3.376307 17 C 6.250673 3.613588 3.610514 2.745502 3.618387 18 C 2.534464 6.254552 9.963847 4.359987 5.651269 19 C 6.547979 2.333049 2.343894 4.864483 4.403535 20 C 7.400817 4.108064 2.353865 4.133303 4.593374 21 C 5.947640 3.580413 5.814441 4.179636 1.340557 22 C 1.715358 6.014248 10.149370 5.107125 5.862568 23 C 7.501027 3.587238 1.341195 4.989077 4.898261 24 C 3.981756 7.629330 11.115622 5.146647 6.601991 25 C 7.089984 5.197463 6.323132 4.021055 2.088509 26 C 4.705488 8.730566 12.423146 6.527039 7.778816 27 C 4.969690 8.029304 11.038235 4.836690 6.612078 28 C 6.079697 9.998967 13.521145 7.443630 8.785857 29 C 6.287981 9.390242 12.254268 6.008741 7.767458 30 C 6.759789 10.295738 13.445195 7.221785 8.781407 31 C 8.190791 11.688496 14.705006 8.450449 10.020078 32 H 2.775612 2.368487 6.084021 3.304146 4.078671 33 H 3.321101 3.899394 7.421114 2.571628 2.074618 34 H 3.352856 2.311106 6.382148 3.353469 2.060249 35 H 4.389435 4.970414 6.941231 2.534739 5.199675 36 H 4.787865 3.928081 5.466524 3.119201 5.153325 37 H 3.828646 4.636896 7.093856 3.850238 5.928447 38 H 5.206439 4.582912 6.352969 0.972374 2.479768 39 H 6.455776 4.491847 4.493132 2.328338 3.851042 40 H 6.956145 2.570074 2.608699 5.835984 5.093686 41 H 8.352653 5.190987 2.597695 4.752033 5.398661 42 H 5.835117 3.151288 5.814671 4.836419 2.127823 43 H 2.451796 6.823214 11.108553 6.146597 6.677884 44 H 8.032928 6.201067 6.785569 4.621191 3.129295 45 H 4.439062 8.720597 12.668843 7.036552 8.067084 46 H 4.899583 7.396897 10.109832 3.885905 5.901088 47 H 6.779915 10.864590 14.517850 8.489542 9.719183 48 H 7.109100 9.854018 12.363572 6.150888 8.033114 6 7 8 9 10 6 N 0.000000 7 N 5.115560 0.000000 8 N 6.974380 2.255680 0.000000 9 N 7.612575 10.680437 12.760009 0.000000 10 C 3.203572 2.981167 4.420990 10.337025 0.000000 11 C 2.491429 4.468614 5.864556 10.046293 1.558225 12 C 3.553176 2.429401 3.603478 10.361075 1.548991 13 C 4.652150 3.373324 4.204849 11.781432 1.536119 14 C 3.033402 5.404828 6.923320 10.124759 2.553789 15 C 1.297451 4.918993 6.485702 8.869638 2.546367 16 C 5.512375 4.218680 4.396730 12.889437 2.574683 17 C 5.472985 3.659531 4.509504 12.164909 2.548405 18 C 1.379440 6.009364 7.797407 6.864908 4.411150 19 C 6.844725 5.117199 4.870262 14.186578 3.864639 20 C 6.812881 4.653759 4.970856 13.520162 3.842675 21 C 6.048794 2.200098 1.323616 12.302754 3.530582 22 C 2.314192 6.484912 7.982337 7.766542 4.790382 23 C 7.380553 5.273462 5.119393 14.448567 4.328632 24 C 2.458253 6.719334 8.662545 5.389397 5.516657 25 C 6.427016 1.321873 1.355529 11.783032 4.082822 26 C 3.737141 7.948541 9.808540 4.831199 6.818019 27 C 2.840124 6.450546 8.564864 4.832702 5.550364 28 C 4.874650 8.795769 10.734845 3.508534 7.912007 29 C 4.223006 7.463455 9.607034 3.510402 6.844498 30 C 5.069464 8.580295 10.643748 2.595155 7.924208 31 C 6.470420 9.711606 11.789968 1.160058 9.245837 32 H 3.328036 4.962538 5.984225 10.940140 2.140605 33 H 2.962503 2.717096 4.200074 9.378099 2.164619 34 H 4.000957 3.304940 3.918696 11.012866 2.198072 35 H 2.808100 5.328332 7.102720 9.344546 2.829788 36 H 4.067844 5.516096 6.829593 11.089050 2.772005 37 H 3.272659 6.408457 7.882768 10.188056 3.500236 38 H 3.764879 1.981925 4.066572 9.652166 1.934736 39 H 5.242078 3.551927 4.821833 11.459046 2.713472 40 H 7.581537 5.939593 5.400387 15.031095 4.726135 41 H 7.550865 5.237594 5.570892 13.923473 4.711285 42 H 6.380803 3.227692 2.152805 12.907890 3.920583 43 H 3.356883 7.332201 8.730463 7.731904 5.806408 44 H 7.143814 2.100785 2.150175 11.971332 4.921938 45 H 4.093245 8.401327 10.115264 5.632554 7.124071 46 H 2.470274 5.644191 7.822420 5.650361 4.750180 47 H 5.837552 9.773279 11.653120 3.491009 8.898912 48 H 4.854752 7.553874 9.749621 3.493894 7.158766 11 12 13 14 15 11 C 0.000000 12 C 2.549531 0.000000 13 C 2.527332 2.528682 0.000000 14 C 1.532080 3.910733 3.074953 0.000000 15 C 1.507445 2.900387 3.871285 2.495008 0.000000 16 C 3.170086 3.087908 1.393840 3.839906 4.495689 17 C 3.566131 3.640035 1.394991 3.625333 4.910977 18 C 3.672803 4.413194 5.890453 4.292505 2.217711 19 C 4.450587 4.387877 2.449099 4.862421 5.835270 20 C 4.744360 4.799439 2.438634 4.686877 6.167744 21 C 4.830660 2.528473 3.454370 6.031079 5.415614 22 C 3.915129 4.549911 6.182144 4.770391 2.436118 23 C 5.076742 5.074160 2.792619 5.192986 6.530692 24 C 4.941035 5.526859 7.021377 5.351240 3.585961 25 C 5.609777 3.474051 4.090430 6.527587 6.163053 26 C 6.161077 6.701842 8.326183 6.590893 4.723225 27 C 5.224957 5.720782 7.010392 5.435453 4.125909 28 C 7.354741 7.817495 9.424105 7.675221 5.973062 29 C 6.586394 6.991237 8.278674 6.703451 5.510692 30 C 7.538154 7.944213 9.404155 7.724796 6.302737 31 C 8.918646 9.268509 10.705771 9.038167 7.719686 32 H 1.093256 2.819111 2.636993 2.149298 2.110449 33 H 2.837446 1.091629 3.463326 4.181459 2.617581 34 H 2.750129 1.088997 2.860425 4.227233 3.080569 35 H 2.167947 4.192084 3.539439 1.090613 2.756127 36 H 2.171005 4.245607 2.704119 1.092531 3.447203 37 H 2.163502 4.705489 4.018423 1.092467 2.725527 38 H 3.223338 2.422467 2.715176 3.781598 3.750293 39 H 3.752462 3.882465 2.130649 3.629301 4.935320 40 H 5.164230 5.067426 3.424359 5.644027 6.479230 41 H 5.624645 5.707764 3.422587 5.388493 7.022285 42 H 4.990142 2.864090 3.744853 6.270645 5.575780 43 H 4.949822 5.420221 7.181717 5.813573 3.495676 44 H 6.463963 4.457004 4.890384 7.250080 7.009580 45 H 6.340798 6.915191 8.606779 6.867998 4.847614 46 H 4.581293 5.079251 6.150545 4.716623 3.725636 47 H 8.290349 8.740589 10.414826 8.632922 6.866732 48 H 7.052792 7.394365 8.514908 7.054864 6.143402 16 17 18 19 20 16 C 0.000000 17 C 2.369948 0.000000 18 C 6.634155 6.794343 0.000000 19 C 1.383917 2.783090 7.995651 0.000000 20 C 2.756117 1.390649 8.133753 2.424674 0.000000 21 C 3.514128 4.142370 6.840265 4.234431 4.776755 22 C 6.659490 7.278710 1.367543 8.015254 8.549951 23 C 2.364810 2.384076 8.636028 1.385899 1.385053 24 C 7.903907 7.766972 1.475716 9.256876 9.139943 25 C 4.696787 4.181985 7.295982 5.313655 4.850666 26 C 9.126952 9.131362 2.510210 10.492157 10.499080 27 C 8.077827 7.526595 2.484113 9.382939 8.904015 28 C 10.316269 10.119902 3.780725 11.673870 11.500123 29 C 9.396322 8.691744 3.763831 10.683065 10.057214 30 C 10.438169 9.924870 4.269779 11.761873 11.301549 31 C 11.785688 11.143922 5.704855 13.094196 12.509861 32 H 2.756846 3.852004 4.310230 3.986902 4.823291 33 H 4.136900 4.475806 3.616687 5.460884 5.727524 34 H 2.918917 4.157883 4.709964 4.197701 5.154466 35 H 4.564600 3.828498 4.110260 5.585393 4.984583 36 H 3.376632 3.004657 5.355938 4.163021 3.853378 37 H 4.561087 4.629628 4.319680 5.529391 5.584153 38 H 3.997660 2.876061 4.907265 5.046351 4.189960 39 H 3.350800 1.082958 6.582745 3.866015 2.145126 40 H 2.151572 3.865477 8.652333 1.082444 3.410084 41 H 3.839169 2.163198 8.898630 3.399934 1.083123 42 H 3.407357 4.622135 7.099921 4.052370 5.134454 43 H 7.576834 8.315920 2.212599 8.922558 9.574419 44 H 5.583698 4.724554 8.016271 6.085864 5.286520 45 H 9.264828 9.532939 2.740862 10.631243 10.874022 46 H 7.301787 6.556361 2.673577 8.564213 7.924945 47 H 11.255119 11.154683 4.654888 12.620659 12.532835 48 H 9.721765 8.762374 4.630862 10.954175 10.094935 21 22 23 24 25 21 C 0.000000 22 C 6.890767 0.000000 23 C 4.793669 8.846136 0.000000 24 C 7.843616 2.538099 9.783352 0.000000 25 C 2.090581 7.702113 5.356728 7.997282 0.000000 26 C 8.964641 3.031048 11.090812 1.400647 9.193920 27 C 7.918074 3.764624 9.720933 1.400301 7.711151 28 C 9.995771 4.411636 12.188824 2.421916 10.012480 29 C 9.065279 4.947682 10.950638 2.422220 8.664721 30 C 10.041978 5.208504 12.126531 2.794243 9.773337 31 C 11.274045 6.619722 13.397643 4.229341 10.853497 32 H 4.837817 4.221067 4.850210 5.694053 5.973406 33 H 3.240735 3.832301 6.112148 4.619041 3.882626 34 H 2.646180 4.528625 5.142131 5.969738 4.136285 35 H 6.338346 4.881452 5.731796 4.917953 6.504470 36 H 6.018131 5.791444 4.336536 6.412238 6.497121 37 H 6.910921 4.656498 5.956781 5.390131 7.548515 38 H 3.690926 5.648811 5.089466 5.583898 3.169259 39 H 4.589696 7.257399 3.369048 7.384634 4.187501 40 H 4.726788 8.522289 2.161461 9.978070 6.045292 41 H 5.580195 9.418414 2.144395 9.807379 5.324413 42 H 1.080281 6.947574 4.864848 8.222908 3.150001 43 H 7.630773 1.079893 9.816704 2.943393 8.506290 44 H 3.134772 8.534162 5.925818 8.580129 1.080369 45 H 9.176842 2.743274 11.345462 2.162417 9.630909 46 H 7.233450 4.027318 8.806750 2.146690 6.910210 47 H 10.893075 5.074224 13.184317 3.404444 10.971275 48 H 9.335997 5.886160 11.091180 3.405085 8.699235 26 27 28 29 30 26 C 0.000000 27 C 2.413618 0.000000 28 C 1.385561 2.788439 0.000000 29 C 2.788942 1.385926 2.426445 0.000000 30 C 2.408116 2.407715 1.399928 1.399378 0.000000 31 C 3.719903 3.720014 2.453907 2.453945 1.435098 32 H 6.804819 6.148610 8.074519 7.527080 8.390918 33 H 5.752608 4.841845 6.831122 6.081137 6.972632 34 H 7.032056 6.380282 8.240930 7.690371 8.531590 35 H 6.216087 4.755219 7.166067 5.935961 7.046454 36 H 7.672257 6.417315 8.740276 7.655934 8.734139 37 H 6.494806 5.643877 7.607298 6.890561 7.780847 38 H 6.940201 5.179096 7.783203 6.255693 7.486769 39 H 8.777600 6.966136 9.658358 8.038653 9.330931 40 H 11.155450 10.211567 12.385892 11.538984 12.562497 41 H 11.189520 9.443439 12.117523 10.517762 11.813078 42 H 9.276877 8.461975 10.390341 9.667178 10.568252 43 H 2.928466 4.301658 4.257907 5.302567 5.284332 44 H 9.779685 8.143051 10.489866 8.976479 10.123596 45 H 1.084153 3.402146 2.131419 3.872935 3.384816 46 H 3.392336 1.083420 3.871808 2.145727 3.393012 47 H 2.146637 3.872354 1.083930 3.408469 2.157832 48 H 3.872962 2.147654 3.408407 1.084027 2.157022 31 32 33 34 35 31 C 0.000000 32 H 9.797390 0.000000 33 H 8.288455 3.303863 0.000000 34 H 9.896312 2.595285 1.778103 0.000000 35 H 8.295072 3.058696 4.284073 4.734850 0.000000 36 H 10.021202 2.491974 4.742475 4.530680 1.775827 37 H 9.098873 2.474580 4.893226 4.860036 1.774387 38 H 8.654422 4.034080 2.575520 3.476999 3.482001 39 H 10.481047 4.306552 4.513743 4.616448 3.512619 40 H 13.921543 4.517744 6.139722 4.672430 6.462044 41 H 12.957615 5.798616 6.575650 6.154613 5.538961 42 H 11.848660 4.762234 3.634856 2.542302 6.738436 43 H 6.624373 5.156117 4.662274 5.302535 5.939613 44 H 11.107880 6.910162 4.772193 5.187791 7.109479 45 H 4.583257 6.830379 6.000169 7.080963 6.652446 46 H 4.596837 5.588671 4.305280 5.849086 3.947654 47 H 2.676120 8.948587 7.741994 9.096557 8.168197 48 H 2.675798 8.058547 6.537632 8.195809 6.177362 36 37 38 39 40 36 H 0.000000 37 H 1.772247 0.000000 38 H 3.984097 4.815689 0.000000 39 H 3.150292 4.687235 2.399229 0.000000 40 H 4.971384 6.184489 6.023156 4.948380 0.000000 41 H 4.517669 6.284093 4.737519 2.493515 4.298267 42 H 6.241863 7.044742 4.508966 5.242825 4.313285 43 H 6.829875 5.623038 6.636946 8.315361 9.362447 44 H 7.185607 8.303387 3.693506 4.564977 6.848713 45 H 7.955766 6.663279 7.489618 9.289904 11.206835 46 H 5.622012 5.083854 4.226289 5.939733 9.445020 47 H 9.709942 8.496031 8.827612 10.719041 13.295465 48 H 7.923287 7.334048 6.314959 8.003862 11.867286 41 42 43 44 45 41 H 0.000000 42 H 6.028715 0.000000 43 H 10.461873 7.620609 0.000000 44 H 5.561755 4.165901 9.340826 0.000000 45 H 11.634426 9.367697 2.291398 10.298759 0.000000 46 H 8.420095 7.844849 4.769147 7.312818 4.295166 47 H 13.170689 11.241661 4.713579 11.458494 2.454194 48 H 10.452246 10.030368 6.318994 8.887914 4.956926 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.477638 4.303600 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830382 0.0627277 0.0596853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8175906860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.7754888329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.001359 -0.000044 -0.001477 Rot= 1.000000 -0.000027 -0.000015 -0.000076 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1627 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 3447 3026. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99605707 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000078158 0.000019182 -0.000095799 2 9 0.000019676 -0.000126010 0.000008554 3 9 0.000066984 0.000023773 0.000036128 4 8 0.000021361 -0.000335757 0.000051198 5 7 -0.000144641 -0.000395339 0.000223944 6 7 0.000012305 -0.000148389 0.000144754 7 7 -0.000413269 0.000356459 0.000156309 8 7 0.000418618 -0.000207081 -0.000189844 9 7 -0.000166986 -0.000015868 -0.000009190 10 6 0.000057194 0.000032082 -0.000102351 11 6 -0.000019703 0.000044460 -0.000066213 12 6 0.000142740 0.000038218 0.000037563 13 6 -0.000005551 0.000129932 -0.000058293 14 6 -0.000017695 -0.000051932 -0.000048770 15 6 0.000042143 -0.000036905 0.000058511 16 6 -0.000008614 0.000046761 0.000080483 17 6 0.000038449 0.000000043 0.000033897 18 6 -0.000084667 0.000121605 -0.000015719 19 6 0.000034908 0.000017833 -0.000006396 20 6 -0.000042968 -0.000040751 0.000045629 21 6 0.000076330 -0.000086936 0.000178763 22 6 0.000110418 -0.000040910 0.000029623 23 6 -0.000073016 -0.000025087 -0.000106194 24 6 0.000088095 -0.000036691 0.000001985 25 6 -0.000179413 0.000433737 -0.000316367 26 6 0.000002709 0.000046504 -0.000103194 27 6 -0.000029872 0.000043844 -0.000035771 28 6 -0.000126678 -0.000015154 -0.000017009 29 6 0.000018324 -0.000069388 0.000159441 30 6 -0.000041732 0.000044373 -0.000128351 31 6 0.000272440 0.000016111 0.000064731 32 1 -0.000034889 -0.000075987 0.000082906 33 1 -0.000013212 0.000036462 -0.000017522 34 1 -0.000001880 0.000021119 -0.000060308 35 1 -0.000018387 0.000022435 0.000066611 36 1 -0.000021414 -0.000003260 -0.000012547 37 1 0.000000833 -0.000012074 -0.000008959 38 1 0.000084879 0.000215856 -0.000098314 39 1 0.000033260 0.000016760 0.000025917 40 1 -0.000003574 0.000000620 -0.000013470 41 1 -0.000011866 0.000005582 0.000013076 42 1 -0.000023518 -0.000019903 0.000034090 43 1 0.000032194 0.000003690 -0.000028387 44 1 -0.000003965 0.000035290 -0.000032652 45 1 -0.000024943 -0.000036435 0.000045929 46 1 -0.000033347 -0.000019625 0.000020881 47 1 0.000031371 0.000010883 -0.000017119 48 1 0.000018728 0.000015868 -0.000012182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433737 RMS 0.000112522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528452 RMS 0.000093311 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.68D-06 DEPred=-2.05D-05 R= 3.26D-01 Trust test= 3.26D-01 RLast= 5.79D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00278 0.00350 0.00629 0.00693 0.00805 Eigenvalues --- 0.00939 0.01089 0.01241 0.01441 0.01610 Eigenvalues --- 0.01682 0.01711 0.01730 0.01787 0.01812 Eigenvalues --- 0.02001 0.02096 0.02103 0.02153 0.02155 Eigenvalues --- 0.02160 0.02189 0.02189 0.02201 0.02206 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02278 0.02289 0.02338 0.02416 0.02490 Eigenvalues --- 0.02552 0.02565 0.02616 0.03817 0.04672 Eigenvalues --- 0.04911 0.05323 0.05445 0.05603 0.05672 Eigenvalues --- 0.05850 0.06736 0.07007 0.09213 0.12612 Eigenvalues --- 0.14662 0.15704 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16136 0.16860 Eigenvalues --- 0.17090 0.18335 0.20040 0.21428 0.21922 Eigenvalues --- 0.22319 0.22590 0.22914 0.23412 0.23664 Eigenvalues --- 0.23965 0.24102 0.24605 0.24778 0.24863 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25339 Eigenvalues --- 0.26176 0.26976 0.28028 0.29011 0.29260 Eigenvalues --- 0.29642 0.31305 0.32616 0.33140 0.34291 Eigenvalues --- 0.34506 0.34529 0.34606 0.34869 0.35086 Eigenvalues --- 0.35186 0.35394 0.35474 0.35492 0.35503 Eigenvalues --- 0.35614 0.35627 0.35712 0.35935 0.36026 Eigenvalues --- 0.36083 0.38558 0.39972 0.41904 0.42542 Eigenvalues --- 0.42991 0.43211 0.44525 0.44908 0.45837 Eigenvalues --- 0.46589 0.46813 0.47280 0.47503 0.47644 Eigenvalues --- 0.47811 0.48044 0.48233 0.49391 0.51979 Eigenvalues --- 0.52913 0.53235 0.54659 0.56294 0.59538 Eigenvalues --- 0.61581 0.65114 1.27983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.26171483D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.13663 0.30058 0.18825 0.19745 0.17709 Iteration 1 RMS(Cart)= 0.01107889 RMS(Int)= 0.00002434 Iteration 2 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29795 -0.00005 0.00177 -0.00200 -0.00023 3.29772 R2 3.24156 0.00009 0.00101 -0.00083 0.00018 3.24174 R3 2.55536 0.00003 0.00118 -0.00116 0.00002 2.55538 R4 2.53449 -0.00008 -0.00163 0.00159 -0.00004 2.53445 R5 2.65825 0.00005 -0.00106 0.00104 -0.00002 2.65823 R6 1.83752 0.00020 -0.00011 0.00023 0.00013 1.83765 R7 2.55739 0.00038 0.00045 -0.00037 0.00008 2.55747 R8 2.73925 0.00023 -0.00107 0.00133 0.00026 2.73952 R9 2.53329 -0.00011 0.00074 -0.00076 -0.00001 2.53327 R10 2.45183 -0.00009 -0.00113 0.00103 -0.00010 2.45173 R11 2.60676 -0.00006 0.00016 -0.00045 -0.00029 2.60647 R12 2.49798 0.00001 -0.00005 0.00012 0.00008 2.49806 R13 2.50127 0.00015 -0.00088 0.00077 -0.00011 2.50117 R14 2.56158 -0.00019 -0.00002 -0.00029 -0.00031 2.56127 R15 2.19219 -0.00015 -0.00015 0.00004 -0.00011 2.19209 R16 2.94462 0.00015 0.00218 -0.00233 -0.00015 2.94447 R17 2.92717 0.00012 0.00037 -0.00032 0.00005 2.92721 R18 2.90284 -0.00007 0.00033 -0.00079 -0.00045 2.90239 R19 2.89521 0.00002 0.00035 -0.00052 -0.00017 2.89504 R20 2.84866 0.00007 0.00003 0.00001 0.00003 2.84869 R21 2.06595 0.00011 0.00018 0.00009 0.00027 2.06622 R22 2.06288 -0.00001 0.00006 -0.00006 -0.00000 2.06288 R23 2.05791 -0.00006 -0.00012 0.00019 0.00007 2.05797 R24 2.63398 0.00004 -0.00044 0.00038 -0.00006 2.63392 R25 2.63615 -0.00007 0.00039 -0.00067 -0.00028 2.63587 R26 2.06096 -0.00005 -0.00015 0.00004 -0.00011 2.06085 R27 2.06458 0.00002 -0.00005 0.00016 0.00011 2.06469 R28 2.06446 0.00001 -0.00005 0.00011 0.00006 2.06452 R29 2.61522 0.00000 -0.00035 0.00040 0.00005 2.61527 R30 2.62795 0.00004 -0.00041 0.00050 0.00009 2.62803 R31 2.04649 0.00001 0.00001 0.00005 0.00005 2.04655 R32 2.58428 -0.00003 -0.00034 0.00039 0.00006 2.58434 R33 2.78870 0.00001 0.00027 -0.00038 -0.00011 2.78859 R34 2.61897 0.00002 0.00044 -0.00048 -0.00004 2.61893 R35 2.04552 -0.00001 0.00006 -0.00011 -0.00005 2.04548 R36 2.61737 -0.00005 0.00037 -0.00048 -0.00011 2.61726 R37 2.04680 -0.00001 0.00015 -0.00021 -0.00006 2.04674 R38 2.04144 0.00004 0.00016 -0.00012 0.00004 2.04148 R39 2.04070 -0.00000 0.00007 -0.00013 -0.00005 2.04065 R40 2.64684 -0.00008 -0.00029 0.00010 -0.00019 2.64665 R41 2.64618 -0.00003 0.00062 -0.00097 -0.00035 2.64583 R42 2.04160 0.00005 0.00010 -0.00008 0.00001 2.04162 R43 2.61833 -0.00004 -0.00029 0.00033 0.00005 2.61838 R44 2.04875 0.00006 0.00019 -0.00007 0.00012 2.04887 R45 2.61902 0.00002 -0.00041 0.00057 0.00016 2.61918 R46 2.04737 0.00001 -0.00013 0.00025 0.00013 2.04749 R47 2.64548 -0.00003 0.00022 -0.00045 -0.00023 2.64525 R48 2.04833 0.00002 0.00014 -0.00012 0.00001 2.04834 R49 2.64444 -0.00005 -0.00001 -0.00014 -0.00015 2.64429 R50 2.04852 0.00002 0.00022 -0.00024 -0.00002 2.04850 R51 2.71194 0.00007 -0.00004 0.00028 0.00024 2.71219 A1 1.56186 0.00003 -0.00032 0.00029 -0.00003 1.56183 A2 1.87481 0.00026 0.00168 -0.00141 0.00027 1.87508 A3 2.09664 0.00053 0.00000 0.00062 0.00062 2.09727 A4 1.91134 -0.00030 -0.00047 0.00008 -0.00039 1.91095 A5 2.26784 -0.00023 0.00050 -0.00063 -0.00013 2.26771 A6 1.95209 0.00009 0.00109 -0.00101 0.00008 1.95217 A7 1.79145 0.00039 0.00122 -0.00094 0.00028 1.79173 A8 1.79023 0.00039 0.00204 -0.00194 0.00009 1.79032 A9 1.87517 -0.00005 0.00145 -0.00153 -0.00008 1.87509 A10 1.90151 0.00007 0.00070 -0.00039 0.00031 1.90182 A11 1.92898 0.00005 -0.00035 0.00052 0.00017 1.92915 A12 1.92463 0.00008 -0.00032 0.00092 0.00059 1.92523 A13 1.91151 -0.00007 -0.00156 0.00090 -0.00067 1.91084 A14 1.92156 -0.00009 0.00012 -0.00043 -0.00031 1.92125 A15 1.94527 -0.00007 -0.00021 -0.00029 -0.00049 1.94478 A16 1.96021 0.00012 0.00005 0.00042 0.00048 1.96069 A17 1.85610 0.00000 -0.00058 0.00075 0.00017 1.85627 A18 1.92577 -0.00000 -0.00003 0.00002 0.00000 1.92577 A19 1.89811 0.00001 0.00079 -0.00092 -0.00014 1.89797 A20 1.87472 -0.00006 -0.00001 -0.00000 -0.00002 1.87470 A21 1.93165 0.00033 0.00043 0.00020 0.00063 1.93228 A22 1.89602 0.00003 0.00020 0.00038 0.00059 1.89660 A23 1.87894 -0.00026 0.00013 -0.00098 -0.00085 1.87809 A24 1.90039 -0.00008 -0.00069 0.00064 -0.00005 1.90034 A25 1.94916 -0.00008 -0.00035 -0.00010 -0.00045 1.94871 A26 1.90687 0.00006 0.00030 -0.00015 0.00015 1.90702 A27 2.14516 0.00001 0.00078 -0.00102 -0.00024 2.14492 A28 2.10679 -0.00004 -0.00055 0.00058 0.00004 2.10683 A29 2.03121 0.00003 -0.00024 0.00044 0.00021 2.03142 A30 1.92634 -0.00008 -0.00145 0.00102 -0.00042 1.92592 A31 1.92858 0.00001 0.00030 -0.00039 -0.00009 1.92849 A32 1.91830 0.00003 0.00017 0.00000 0.00018 1.91848 A33 1.90004 0.00003 0.00052 -0.00043 0.00009 1.90013 A34 1.89785 0.00002 0.00030 -0.00021 0.00010 1.89795 A35 1.89205 -0.00001 0.00017 -0.00001 0.00016 1.89221 A36 1.98591 -0.00005 -0.00059 0.00063 0.00005 1.98596 A37 2.11313 0.00002 0.00086 -0.00078 0.00008 2.11322 A38 2.18410 0.00003 -0.00029 0.00016 -0.00013 2.18397 A39 2.08225 0.00004 -0.00006 -0.00002 -0.00008 2.08217 A40 2.04209 0.00001 -0.00025 0.00052 0.00027 2.04235 A41 2.15882 -0.00006 0.00031 -0.00049 -0.00018 2.15865 A42 2.13265 -0.00000 -0.00005 -0.00005 -0.00010 2.13255 A43 2.06038 -0.00004 -0.00152 0.00136 -0.00015 2.06023 A44 2.09013 0.00004 0.00157 -0.00132 0.00025 2.09038 A45 2.00361 -0.00000 -0.00039 0.00039 0.00001 2.00362 A46 2.07374 0.00002 -0.00001 -0.00029 -0.00030 2.07345 A47 2.20575 -0.00001 0.00041 -0.00011 0.00030 2.20605 A48 2.04640 0.00003 0.00029 -0.00022 0.00007 2.04647 A49 2.11157 -0.00000 0.00029 -0.00028 0.00001 2.11158 A50 2.12521 -0.00003 -0.00058 0.00051 -0.00007 2.12514 A51 2.06627 0.00001 0.00049 -0.00046 0.00004 2.06631 A52 2.11993 0.00001 0.00051 -0.00048 0.00003 2.11996 A53 2.09698 -0.00002 -0.00100 0.00094 -0.00007 2.09692 A54 1.92794 -0.00005 -0.00090 0.00112 0.00022 1.92817 A55 2.14103 0.00003 -0.00025 0.00038 0.00013 2.14116 A56 2.21419 0.00002 0.00115 -0.00150 -0.00035 2.21384 A57 1.92128 -0.00007 0.00020 -0.00030 -0.00010 1.92118 A58 2.11014 0.00007 0.00082 -0.00070 0.00012 2.11026 A59 2.25169 -0.00001 -0.00102 0.00099 -0.00003 2.25166 A60 2.06836 -0.00001 0.00040 -0.00046 -0.00006 2.06830 A61 2.08382 0.00002 0.00041 -0.00031 0.00009 2.08391 A62 2.13101 -0.00001 -0.00081 0.00077 -0.00004 2.13097 A63 2.12104 -0.00001 -0.00025 0.00060 0.00035 2.12139 A64 2.08486 0.00001 -0.00012 -0.00016 -0.00027 2.08459 A65 2.07728 0.00001 0.00036 -0.00044 -0.00008 2.07720 A66 2.00367 -0.00044 -0.00189 0.00170 -0.00019 2.00348 A67 2.12320 0.00022 0.00092 -0.00075 0.00017 2.12337 A68 2.15630 0.00022 0.00097 -0.00095 0.00001 2.15632 A69 2.10736 0.00001 -0.00015 0.00022 0.00007 2.10742 A70 2.10214 -0.00003 -0.00031 0.00015 -0.00016 2.10198 A71 2.07362 0.00002 0.00046 -0.00037 0.00009 2.07371 A72 2.10778 -0.00004 -0.00054 0.00043 -0.00011 2.10767 A73 2.07793 -0.00002 -0.00066 0.00039 -0.00027 2.07766 A74 2.09748 0.00006 0.00120 -0.00082 0.00038 2.09786 A75 2.08838 0.00004 0.00013 0.00007 0.00020 2.08858 A76 2.09883 0.00001 0.00044 -0.00027 0.00018 2.09900 A77 2.09596 -0.00005 -0.00057 0.00019 -0.00038 2.09558 A78 2.08804 0.00006 0.00041 -0.00007 0.00034 2.08838 A79 2.09983 -0.00001 0.00024 -0.00023 0.00000 2.09984 A80 2.09531 -0.00005 -0.00065 0.00030 -0.00035 2.09496 A81 2.09751 -0.00007 -0.00021 -0.00021 -0.00042 2.09708 A82 2.09248 -0.00001 -0.00016 0.00031 0.00014 2.09262 A83 2.09320 0.00008 0.00038 -0.00010 0.00028 2.09348 A84 3.13955 0.00018 0.00206 0.00012 0.00217 3.14172 A85 3.14111 -0.00000 -0.00012 0.00012 0.00000 3.14111 D1 0.00691 -0.00000 -0.00002 -0.00009 -0.00011 0.00680 D2 3.13901 -0.00001 0.00015 0.00031 0.00046 3.13947 D3 -0.00581 0.00002 0.00071 -0.00024 0.00047 -0.00534 D4 3.12327 -0.00000 0.00078 -0.00100 -0.00022 3.12305 D5 -2.83876 -0.00003 0.00444 -0.00503 -0.00059 -2.83935 D6 -0.75375 0.00008 0.00527 -0.00502 0.00025 -0.75350 D7 1.35973 0.00005 0.00565 -0.00548 0.00017 1.35990 D8 3.03450 -0.00001 0.00011 -0.00035 -0.00024 3.03427 D9 0.01049 -0.00002 -0.00021 -0.00081 -0.00102 0.00947 D10 -1.03138 -0.00005 -0.00553 0.00629 0.00076 -1.03062 D11 1.05417 0.00007 -0.00599 0.00743 0.00145 1.05562 D12 3.11715 0.00001 -0.00545 0.00692 0.00148 3.11863 D13 1.96550 -0.00003 -0.00522 0.00693 0.00172 1.96722 D14 -2.23214 0.00009 -0.00568 0.00808 0.00240 -2.22973 D15 -0.16916 0.00004 -0.00514 0.00757 0.00243 -0.16672 D16 -0.01677 0.00002 0.00022 0.00079 0.00101 -0.01576 D17 3.13226 0.00003 -0.00070 0.00088 0.00018 3.13244 D18 -3.02565 -0.00005 -0.00009 0.00015 0.00007 -3.02558 D19 0.12339 -0.00005 -0.00100 0.00024 -0.00076 0.12262 D20 -0.00590 -0.00002 -0.00068 0.00040 -0.00028 -0.00618 D21 -3.13755 -0.00002 -0.00086 -0.00002 -0.00088 -3.13843 D22 0.00127 0.00004 0.00127 -0.00060 0.00067 0.00193 D23 -3.12749 0.00002 0.00037 -0.00007 0.00030 -3.12718 D24 -0.00113 0.00001 0.00015 0.00058 0.00073 -0.00040 D25 3.13515 0.00001 -0.00001 0.00013 0.00012 3.13528 D26 0.01486 -0.00001 -0.00010 -0.00042 -0.00052 0.01434 D27 -3.13456 -0.00001 0.00086 -0.00050 0.00036 -3.13421 D28 -0.00849 -0.00000 -0.00004 -0.00011 -0.00015 -0.00864 D29 3.13853 0.00000 0.00012 0.00034 0.00047 3.13900 D30 -0.92328 0.00003 0.00194 -0.00482 -0.00287 -0.92615 D31 1.24789 0.00006 0.00180 -0.00469 -0.00289 1.24500 D32 -2.98935 0.00005 0.00146 -0.00400 -0.00254 -2.99189 D33 -2.99345 -0.00008 0.00041 -0.00395 -0.00354 -2.99698 D34 -0.82228 -0.00005 0.00028 -0.00382 -0.00355 -0.82583 D35 1.22367 -0.00005 -0.00007 -0.00314 -0.00320 1.22047 D36 1.17256 0.00002 0.00149 -0.00459 -0.00310 1.16946 D37 -2.93946 0.00005 0.00135 -0.00446 -0.00311 -2.94257 D38 -0.89351 0.00005 0.00100 -0.00377 -0.00277 -0.89628 D39 1.22089 0.00025 0.00786 0.00484 0.01270 1.23359 D40 -0.86203 0.00006 0.00778 0.00385 0.01163 -0.85040 D41 -2.96923 0.00009 0.00808 0.00368 0.01175 -2.95747 D42 -3.00831 0.00028 0.00985 0.00328 0.01314 -2.99517 D43 1.19196 0.00009 0.00978 0.00229 0.01207 1.20402 D44 -0.91524 0.00012 0.01007 0.00212 0.01219 -0.90305 D45 -0.89712 0.00019 0.00777 0.00472 0.01249 -0.88463 D46 -2.98004 0.00000 0.00769 0.00372 0.01142 -2.96862 D47 1.19595 0.00003 0.00799 0.00355 0.01154 1.20749 D48 -3.06798 -0.00012 -0.00446 -0.00037 -0.00483 -3.07281 D49 0.06660 -0.00010 -0.00373 -0.00002 -0.00376 0.06284 D50 1.15259 -0.00005 -0.00507 0.00065 -0.00443 1.14817 D51 -1.99602 -0.00003 -0.00435 0.00099 -0.00336 -1.99938 D52 -0.96644 -0.00006 -0.00374 -0.00080 -0.00453 -0.97098 D53 2.16813 -0.00003 -0.00301 -0.00045 -0.00346 2.16466 D54 1.11713 0.00004 0.00236 -0.00178 0.00057 1.11771 D55 -0.98542 0.00005 0.00245 -0.00165 0.00079 -0.98462 D56 -3.07285 0.00004 0.00193 -0.00139 0.00054 -3.07231 D57 -1.07328 -0.00005 0.00245 -0.00214 0.00031 -1.07297 D58 3.10736 -0.00004 0.00254 -0.00201 0.00053 3.10789 D59 1.01993 -0.00006 0.00202 -0.00175 0.00027 1.02020 D60 -3.12535 0.00001 0.00201 -0.00160 0.00041 -3.12494 D61 1.05529 0.00002 0.00210 -0.00147 0.00063 1.05592 D62 -1.03214 0.00000 0.00158 -0.00121 0.00037 -1.03177 D63 1.92813 0.00002 0.00027 -0.00012 0.00015 1.92828 D64 -1.22407 0.00001 0.00045 0.00033 0.00078 -1.22329 D65 -2.17313 0.00001 0.00003 -0.00017 -0.00014 -2.17327 D66 0.95785 -0.00000 0.00022 0.00028 0.00050 0.95834 D67 -0.10668 -0.00002 0.00096 -0.00127 -0.00032 -0.10700 D68 3.02430 -0.00002 0.00114 -0.00082 0.00032 3.02462 D69 -0.00366 -0.00006 0.00062 -0.00126 -0.00065 -0.00431 D70 3.13077 0.00001 0.00113 -0.00076 0.00036 3.13113 D71 -3.13851 -0.00008 -0.00008 -0.00159 -0.00167 -3.14019 D72 -0.00408 -0.00001 0.00043 -0.00109 -0.00067 -0.00475 D73 -3.13251 -0.00001 -0.00142 0.00111 -0.00031 -3.13282 D74 0.01644 -0.00002 -0.00195 0.00163 -0.00032 0.01612 D75 0.00250 0.00001 -0.00074 0.00143 0.00069 0.00319 D76 -3.13173 0.00000 -0.00126 0.00194 0.00068 -3.13105 D77 3.13722 0.00007 0.00061 0.00055 0.00116 3.13839 D78 -0.00255 0.00006 0.00058 0.00031 0.00090 -0.00165 D79 0.00264 0.00000 0.00011 0.00007 0.00018 0.00282 D80 -3.13713 -0.00001 0.00009 -0.00017 -0.00009 -3.13722 D81 0.00035 -0.00000 0.00050 -0.00074 -0.00024 0.00011 D82 -3.14058 -0.00001 -0.00013 -0.00018 -0.00030 -3.14088 D83 3.13446 0.00001 0.00102 -0.00125 -0.00023 3.13423 D84 -0.00647 -0.00000 0.00040 -0.00069 -0.00030 -0.00676 D85 0.00392 -0.00004 -0.00126 0.00052 -0.00074 0.00318 D86 -3.12385 -0.00001 -0.00136 0.00137 0.00002 -3.12383 D87 3.13154 -0.00002 -0.00029 -0.00006 -0.00035 3.13119 D88 0.00377 0.00001 -0.00039 0.00079 0.00041 0.00418 D89 -2.93717 0.00002 -0.00211 0.00331 0.00120 -2.93597 D90 0.20537 0.00004 -0.00109 0.00238 0.00129 0.20666 D91 0.21890 -0.00000 -0.00312 0.00391 0.00079 0.21969 D92 -2.92174 0.00001 -0.00209 0.00297 0.00088 -2.92086 D93 -3.14151 0.00001 0.00020 -0.00015 0.00004 -3.14146 D94 0.00052 0.00001 -0.00038 0.00070 0.00032 0.00084 D95 -0.00175 0.00002 0.00023 0.00009 0.00031 -0.00144 D96 3.14027 0.00002 -0.00035 0.00094 0.00059 3.14086 D97 3.14009 -0.00001 -0.00050 0.00048 -0.00001 3.14007 D98 -0.00194 -0.00001 0.00008 -0.00038 -0.00029 -0.00223 D99 -0.00216 -0.00000 0.00012 -0.00007 0.00005 -0.00211 D100 3.13900 -0.00000 0.00070 -0.00093 -0.00023 3.13877 D101 -3.13171 0.00001 0.00101 -0.00082 0.00019 -3.13152 D102 0.02251 0.00001 0.00096 -0.00058 0.00038 0.02289 D103 0.00894 0.00000 -0.00001 0.00011 0.00010 0.00903 D104 -3.12002 -0.00000 -0.00006 0.00035 0.00029 -3.11974 D105 3.13381 -0.00001 -0.00104 0.00081 -0.00023 3.13358 D106 -0.00521 -0.00001 -0.00112 0.00079 -0.00034 -0.00554 D107 -0.00686 -0.00000 -0.00004 -0.00010 -0.00014 -0.00700 D108 3.13731 0.00000 -0.00013 -0.00012 -0.00025 3.13706 D109 -0.00509 0.00000 0.00019 -0.00017 0.00002 -0.00507 D110 -3.14011 -0.00000 -0.00013 0.00016 0.00004 -3.14008 D111 3.12408 0.00000 0.00023 -0.00040 -0.00017 3.12391 D112 -0.01095 -0.00000 -0.00009 -0.00007 -0.00015 -0.01110 D113 0.00097 -0.00000 -0.00008 0.00015 0.00007 0.00104 D114 -3.13883 0.00000 0.00027 -0.00024 0.00003 -3.13880 D115 3.13996 -0.00000 0.00000 0.00018 0.00018 3.14014 D116 0.00016 0.00000 0.00035 -0.00022 0.00014 0.00030 D117 -0.00094 -0.00000 -0.00031 0.00022 -0.00009 -0.00103 D118 -3.13962 -0.00001 -0.00075 0.00074 -0.00001 -3.13963 D119 3.13409 0.00000 0.00001 -0.00011 -0.00010 3.13399 D120 -0.00458 -0.00000 -0.00043 0.00040 -0.00003 -0.00461 D121 0.00299 0.00000 0.00026 -0.00022 0.00004 0.00303 D122 -3.14152 0.00001 0.00070 -0.00073 -0.00003 -3.14155 D123 -3.14039 -0.00000 -0.00009 0.00018 0.00009 -3.14031 D124 -0.00172 0.00000 0.00035 -0.00034 0.00001 -0.00171 Item Value Threshold Converged? Maximum Force 0.000528 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.085096 0.000006 NO RMS Displacement 0.011070 0.000004 NO Predicted change in Energy=-1.075529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766026 -1.695292 2.600290 2 9 0 -3.555326 -1.003532 1.762047 3 9 0 -6.984193 -0.956759 -1.417927 4 8 0 -0.809508 0.242733 -1.256161 5 7 0 -2.126791 2.019402 0.710536 6 7 0 1.557080 -1.051097 0.252068 7 7 0 -1.854724 2.730897 -0.408090 8 7 0 -3.675950 3.563360 0.629763 9 7 0 8.633599 0.975768 -1.685641 10 6 0 -1.512884 -0.218514 -0.128665 11 6 0 -0.877729 -1.577015 0.294265 12 6 0 -1.371348 0.819487 1.012375 13 6 0 -2.995762 -0.429985 -0.468186 14 6 0 -0.819361 -2.557637 -0.881305 15 6 0 0.491222 -1.405073 0.901597 16 6 0 -3.943552 -0.806849 0.481745 17 6 0 -3.462589 -0.241842 -1.769053 18 6 0 2.661124 -0.982150 1.075938 19 6 0 -5.285289 -0.990211 0.196413 20 6 0 -4.800117 -0.414785 -2.108381 21 6 0 -3.217736 2.521867 1.305887 22 6 0 2.420384 -1.295830 2.385100 23 6 0 -5.689225 -0.786101 -1.113485 24 6 0 3.955826 -0.574556 0.496988 25 6 0 -2.811061 3.643515 -0.410694 26 6 0 5.153765 -0.716008 1.208649 27 6 0 3.992402 -0.032049 -0.793233 28 6 0 6.358872 -0.316783 0.653503 29 6 0 5.192089 0.368669 -1.359982 30 6 0 6.381009 0.228615 -0.635492 31 6 0 7.626818 0.641557 -1.216281 32 1 0 -1.528751 -1.993817 1.067548 33 1 0 -0.318274 1.086927 1.118029 34 1 0 -1.739431 0.428049 1.959624 35 1 0 -0.161904 -2.174437 -1.662472 36 1 0 -1.816126 -2.710426 -1.301858 37 1 0 -0.436173 -3.522890 -0.542187 38 1 0 -1.004819 1.190337 -1.353847 39 1 0 -2.746894 0.041659 -2.530806 40 1 0 -5.984972 -1.279718 0.969885 41 1 0 -5.149839 -0.266175 -3.122625 42 1 0 -3.629240 2.107659 2.214817 43 1 0 3.105685 -1.302328 3.219623 44 1 0 -2.879027 4.391467 -1.187327 45 1 0 5.154654 -1.151952 2.201361 46 1 0 3.066423 0.073639 -1.345807 47 1 0 7.281554 -0.431157 1.210725 48 1 0 5.211665 0.790178 -2.358502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455924 0.000000 3 F 8.761129 4.676703 0.000000 4 O 4.594612 4.266412 6.292193 0.000000 5 N 5.073314 3.504927 6.081303 2.959677 0.000000 6 N 2.560254 5.330947 8.703513 3.090225 4.817579 7 N 5.959012 4.641928 6.397658 2.828897 1.353355 8 N 7.160136 4.706709 5.963973 4.774910 2.188658 9 N 9.348929 12.820845 15.739179 9.481248 11.073249 10 C 3.849869 2.891818 5.669429 1.406676 2.467673 11 C 2.834373 3.106894 6.372223 2.391643 3.829837 12 C 3.662506 2.941966 6.369101 2.407190 1.449689 13 C 5.016731 2.369811 4.133652 2.419331 2.853768 14 C 3.921555 4.109508 6.391864 2.825365 5.019225 15 C 1.745079 4.156460 7.839834 3.010496 4.314803 16 C 5.240008 1.352249 3.588415 3.734190 3.367590 17 C 6.251788 3.613507 3.610552 2.745307 3.611917 18 C 2.534485 6.254234 9.962537 4.357099 5.662770 19 C 6.549364 2.333272 2.343819 4.864436 4.392971 20 C 7.402245 4.108082 2.353859 4.133228 4.584564 21 C 5.943926 3.570782 5.805704 4.190239 1.340550 22 C 1.715453 6.015210 10.150077 5.104720 5.871264 23 C 7.502600 3.587407 1.341175 4.989038 4.887621 24 C 3.981803 7.629010 11.112920 5.142947 6.616076 25 C 7.096790 5.183606 6.292223 4.035634 2.088809 26 C 4.706158 8.731391 12.421228 6.523427 7.793400 27 C 4.969092 8.027542 11.033176 4.831991 6.626786 28 C 6.080312 9.999591 13.518054 7.439459 8.801562 29 C 6.287585 9.388677 12.248345 6.003815 7.783185 30 C 6.760158 10.295490 13.440459 7.217268 8.797805 31 C 8.191309 11.688331 14.699555 8.445842 10.037130 32 H 2.775683 2.360084 6.083989 3.304405 4.073210 33 H 3.333698 3.906825 7.419043 2.567247 2.075162 34 H 3.346094 2.320762 6.390076 3.352667 2.059775 35 H 4.388824 4.961216 6.934420 2.535191 5.203868 36 H 4.787981 3.914820 5.458730 3.120340 5.149516 37 H 3.828911 4.624476 7.087208 3.850852 5.928280 38 H 5.205569 4.585515 6.353507 0.972441 2.491556 39 H 6.456450 4.491611 4.493333 2.327792 3.847374 40 H 6.957506 2.570405 2.608523 5.835973 5.083012 41 H 8.354135 5.190971 2.597645 4.751962 5.390343 42 H 5.824894 3.144833 5.817491 4.845259 2.127911 43 H 2.451938 6.825164 11.109992 6.143988 6.686420 44 H 8.042456 6.185645 6.746042 4.636771 3.129607 45 H 4.440092 8.722315 12.668423 7.033550 8.080810 46 H 4.898227 7.393687 10.103554 3.880653 5.914729 47 H 6.780932 10.865980 14.515426 8.485572 9.735111 48 H 7.108508 9.851723 12.356190 6.145679 8.048784 6 7 8 9 10 6 N 0.000000 7 N 5.136117 0.000000 8 N 6.987165 2.255438 0.000000 9 N 7.611834 10.710627 12.789908 0.000000 10 C 3.203565 2.982274 4.422289 10.334486 0.000000 11 C 2.491318 4.472798 5.862257 10.045003 1.558144 12 C 3.557083 2.429992 3.603668 10.363526 1.549015 13 C 4.651120 3.361064 4.197017 11.777112 1.535878 14 C 3.033426 5.409668 6.921708 10.123752 2.553221 15 C 1.297398 4.932037 6.490342 8.869076 2.546723 16 C 5.510841 4.203648 4.380895 12.886428 2.574274 17 C 5.471463 3.643436 4.503266 12.157603 2.548091 18 C 1.379286 6.031745 7.811481 6.865146 4.410958 19 C 6.842866 5.097140 4.848996 14.182476 3.864224 20 C 6.811062 4.632671 4.958510 13.512108 3.842356 21 C 6.056028 2.199821 1.323560 12.320463 3.531876 22 C 2.314091 6.503307 7.991135 7.767569 4.790639 23 C 7.378611 5.250739 5.100000 14.442120 4.328262 24 C 2.457857 6.745938 8.682395 5.389706 5.515886 25 C 6.446649 1.321914 1.355363 11.820431 4.084124 26 C 3.736773 7.975834 9.829139 4.832004 6.817633 27 C 2.839349 6.478509 8.588103 4.832473 5.548386 28 C 4.874174 8.824879 10.758891 3.509511 7.911130 29 C 4.222289 7.492916 9.633652 3.509789 6.842338 30 C 5.069094 8.610483 10.670699 2.595229 7.922773 31 C 6.470150 9.742595 11.819365 1.160002 9.244284 32 H 3.328075 4.960513 5.973637 10.939463 2.140766 33 H 2.972876 2.718889 4.200609 9.381309 2.164605 34 H 3.996325 3.304916 3.917755 11.008529 2.197799 35 H 2.807536 5.338672 7.108107 9.342655 2.829019 36 H 4.067749 5.514373 6.822792 11.087474 2.770914 37 H 3.273173 6.414057 7.879376 10.188532 3.499887 38 H 3.763817 1.997529 4.086673 9.646513 1.934959 39 H 5.240486 3.540323 4.822314 11.449999 2.713071 40 H 7.579584 5.919696 5.376120 15.028029 4.725732 41 H 7.549001 5.216217 5.560404 13.913680 4.710999 42 H 6.381853 3.227534 2.152590 12.917894 3.921984 43 H 3.356736 7.350705 8.739157 7.733639 5.806622 44 H 7.167455 2.100929 2.150039 12.018980 4.923317 45 H 4.092976 8.427166 10.133294 5.633741 7.124352 46 H 2.469079 5.670804 7.844784 5.650024 4.747298 47 H 5.837203 9.802587 11.677353 3.492334 8.898388 48 H 4.854004 7.583162 9.778035 3.492395 7.156060 11 12 13 14 15 11 C 0.000000 12 C 2.550012 0.000000 13 C 2.526474 2.528232 0.000000 14 C 1.531990 3.910969 3.071530 0.000000 15 C 1.507462 2.903464 3.871196 2.494949 0.000000 16 C 3.166635 3.089137 1.393808 3.831936 4.494593 17 C 3.566717 3.638138 1.394841 3.624591 4.911018 18 C 3.672650 4.417099 5.889785 4.292637 2.217596 19 C 4.447527 4.388591 2.448975 4.854154 5.834164 20 C 4.744324 4.797812 2.438477 4.684437 6.167569 21 C 4.826991 2.528517 3.451092 6.028049 5.416703 22 C 3.915126 4.553699 6.182683 4.770483 2.436059 23 C 5.075214 5.073584 2.792485 5.187275 6.530054 24 C 4.940574 5.530620 7.019761 5.351142 3.585659 25 C 5.611476 3.474627 4.078090 6.530132 6.173768 26 C 6.160873 6.706219 8.325165 6.590732 4.723177 27 C 5.223767 5.723211 7.007028 5.435018 4.125034 28 C 7.354293 7.821521 9.422323 7.674900 5.972876 29 C 6.585203 6.993569 8.274905 6.702979 5.509905 30 C 7.537507 7.947554 9.401360 7.724568 6.302473 31 C 8.918023 9.271761 10.702666 9.037975 7.719510 32 H 1.093399 2.818244 2.637455 2.149222 2.110557 33 H 2.843970 1.091628 3.462086 4.187037 2.629105 34 H 2.745221 1.089032 2.865109 4.222764 3.074992 35 H 2.167519 4.192987 3.535560 1.090557 2.755530 36 H 2.170903 4.244265 2.699437 1.092589 3.447175 37 H 2.163574 4.706108 4.015350 1.092496 2.725751 38 H 3.223455 2.422990 2.715455 3.782196 3.749843 39 H 3.754318 3.879596 2.130442 3.632159 4.935566 40 H 5.160309 5.068925 3.424248 5.634139 6.477767 41 H 5.625332 5.705600 3.422415 5.387704 7.022323 42 H 4.983589 2.864147 3.746924 6.264694 5.571539 43 H 4.949824 5.423823 7.182518 5.813725 3.495600 44 H 6.467077 4.457671 4.876186 7.254373 7.022967 45 H 6.340926 6.920185 8.606799 6.867870 4.847789 46 H 4.579392 5.080464 6.146051 4.715792 3.724121 47 H 8.290162 8.745065 10.413547 8.632689 6.866781 48 H 7.051347 7.395926 8.510226 7.054307 6.142471 16 17 18 19 20 16 C 0.000000 17 C 2.369947 0.000000 18 C 6.633667 6.792782 0.000000 19 C 1.383941 2.783046 7.994942 0.000000 20 C 2.756115 1.390695 8.132153 2.424579 0.000000 21 C 3.505192 4.141654 6.847773 4.223789 4.773372 22 C 6.660447 7.278548 1.367573 8.016305 8.550044 23 C 2.364860 2.384092 8.634833 1.385878 1.384994 24 C 7.902808 7.763925 1.475659 9.255340 9.136740 25 C 4.678111 4.167208 7.317899 5.287891 4.827865 26 C 9.126764 9.128697 2.510320 10.491599 10.496342 27 C 8.074977 7.521511 2.483706 9.379393 8.898567 28 C 10.315503 10.116101 3.780808 11.672571 11.496114 29 C 9.393281 8.685822 3.763536 10.679155 10.050775 30 C 10.436329 9.919814 4.269952 11.759256 11.296059 31 C 11.783660 11.138263 5.705157 13.091251 12.503616 32 H 2.753783 3.854277 4.310289 3.984680 4.825112 33 H 4.139310 4.470748 3.627625 5.462153 5.722917 34 H 2.926986 4.161858 4.704726 4.206362 5.160120 35 H 4.557283 3.826331 4.109735 5.577358 4.980786 36 H 3.366123 3.003834 5.355989 4.151993 3.850279 37 H 4.552694 4.629220 4.320525 5.520319 5.581872 38 H 3.999288 2.874747 4.905374 5.047823 4.189275 39 H 3.350734 1.082987 6.580535 3.865996 2.145346 40 H 2.151577 3.865409 8.651865 1.082419 3.409944 41 H 3.839132 2.163229 8.896723 3.399792 1.083088 42 H 3.405392 4.628083 7.100186 4.051327 5.140401 43 H 7.578470 8.315872 2.212585 8.924441 9.574814 44 H 5.562509 4.706007 8.043097 6.055352 5.257279 45 H 9.265718 9.531493 2.741004 10.631951 10.872661 46 H 7.297599 6.550318 2.672790 8.559282 7.918493 47 H 11.255023 11.151301 4.655119 12.620099 12.529305 48 H 9.717793 8.755295 4.630528 10.949128 10.087134 21 22 23 24 25 21 C 0.000000 22 C 6.894049 0.000000 23 C 4.785841 8.846790 0.000000 24 C 7.855071 2.538264 9.780869 0.000000 25 C 2.090485 7.718912 5.329094 8.025382 0.000000 26 C 8.976376 3.031766 11.089078 1.400545 9.223132 27 C 7.931890 3.764330 9.716226 1.400115 7.742299 28 C 10.009743 4.412329 12.186023 2.421895 10.045105 29 C 9.081204 4.947580 10.945193 2.422057 8.699205 30 C 10.058024 5.209074 12.122239 2.794478 9.808476 31 C 11.291645 6.620450 13.392751 4.229705 10.890823 32 H 4.827098 4.221232 4.850260 5.693894 5.967330 33 H 3.240559 3.844899 6.110238 4.627542 3.884214 34 H 2.645152 4.522926 5.149663 5.964938 4.135942 35 H 6.340705 4.880881 5.725395 4.917173 6.514103 36 H 6.011800 5.791611 4.328903 6.411959 6.492814 37 H 6.905907 4.657115 5.950710 5.390938 7.550811 38 H 3.707312 5.647369 5.089966 5.581078 3.189064 39 H 4.592748 7.256430 3.369169 7.380631 4.179994 40 H 4.714079 8.523680 2.161378 9.976992 6.018134 41 H 5.578344 9.418254 2.144273 9.803562 5.301898 42 H 1.080304 6.943392 4.867750 8.226691 3.149854 43 H 7.633642 1.079864 9.817981 2.943659 8.523405 44 H 3.134685 8.555195 5.891509 8.614728 1.080376 45 H 9.186715 2.744210 11.345121 2.162281 9.657740 46 H 7.246789 4.026472 8.800824 2.146413 6.939976 47 H 10.907084 5.075213 13.182148 3.404474 11.004218 48 H 9.353143 5.885953 11.084409 3.404916 8.734965 26 27 28 29 30 26 C 0.000000 27 C 2.413317 0.000000 28 C 1.385586 2.788243 0.000000 29 C 2.788522 1.386011 2.425974 0.000000 30 C 2.408172 2.407960 1.399806 1.399297 0.000000 31 C 3.720115 3.720443 2.454016 2.454185 1.435227 32 H 6.805052 6.147697 8.074558 7.526217 8.390701 33 H 5.762118 4.846334 6.838894 6.084450 6.977960 34 H 7.027730 6.375251 8.236701 7.685654 8.527365 35 H 6.215037 4.754330 7.164854 5.934991 7.045499 36 H 7.672010 6.416494 8.739769 7.655017 8.733558 37 H 6.495492 5.644579 7.607985 6.891324 7.781803 38 H 6.937485 5.175010 7.779769 6.251147 7.482739 39 H 8.773710 6.960079 9.653148 8.031513 9.324472 40 H 11.155548 10.208490 12.385388 11.535690 12.560645 41 H 11.185997 9.437237 12.112478 10.510252 11.806400 42 H 9.280445 8.468538 10.396058 9.675697 10.576396 43 H 2.929577 4.301498 4.259049 5.302650 5.285210 44 H 9.815944 8.181647 10.530673 9.019736 10.167700 45 H 1.084217 3.401854 2.131552 3.872578 3.384915 46 H 3.392018 1.083487 3.871678 2.146089 3.393382 47 H 2.146771 3.872164 1.083937 3.407950 2.157498 48 H 3.872533 2.147726 3.407876 1.084018 2.156730 31 32 33 34 35 31 C 0.000000 32 H 9.797220 0.000000 33 H 8.292879 3.310406 0.000000 34 H 9.892350 2.589522 1.778227 0.000000 35 H 8.294160 3.058415 4.288605 4.730868 0.000000 36 H 10.020594 2.492027 4.745451 4.526939 1.775888 37 H 9.099937 2.474477 4.901085 4.854633 1.774427 38 H 8.650158 4.034415 2.567530 3.478481 3.482450 39 H 10.473860 4.309894 4.506082 4.618251 3.513867 40 H 13.919463 4.514131 6.142835 4.681952 6.452748 41 H 12.949945 5.801256 6.569479 6.159714 5.536516 42 H 11.858361 4.748725 3.634190 2.541179 6.737369 43 H 6.625449 5.156315 4.674262 5.296881 5.939070 44 H 11.155064 6.905039 4.774109 5.187549 7.121771 45 H 4.583508 6.830972 6.011583 7.076952 6.651351 46 H 4.597446 5.586975 4.307368 5.843605 3.946671 47 H 2.675870 8.948960 7.750519 9.092703 8.166966 48 H 2.675766 8.057398 6.538697 8.191159 6.176458 36 37 38 39 40 36 H 0.000000 37 H 1.772419 0.000000 38 H 3.984580 4.816291 0.000000 39 H 3.154459 4.690421 2.395729 0.000000 40 H 4.958530 6.173116 6.025184 4.948336 0.000000 41 H 4.516990 6.283590 4.736158 2.493823 4.298065 42 H 6.234447 7.035612 4.523764 5.250508 4.309716 43 H 6.830136 5.623776 6.635227 8.314229 9.364928 44 H 7.181905 8.307876 3.713169 4.554473 6.816363 45 H 7.955700 6.663764 7.487652 9.287226 11.208217 46 H 5.620697 5.084192 4.221621 5.932950 9.440432 47 H 9.709579 8.496753 8.824411 10.714120 13.295818 48 H 7.922157 7.334823 6.309843 7.995538 11.862854 41 42 43 44 45 41 H 0.000000 42 H 6.036191 0.000000 43 H 10.461901 7.615567 0.000000 44 H 5.531328 4.165716 9.362547 0.000000 45 H 11.632368 9.369207 2.292977 10.332122 0.000000 46 H 8.413056 7.851573 4.768435 7.349635 4.294786 47 H 13.166041 11.247187 4.715134 11.499816 2.454508 48 H 10.443204 10.040548 6.318956 8.933098 4.956559 46 47 48 46 H 0.000000 47 H 4.955603 0.000000 48 H 2.478113 4.302962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833189 0.0626617 0.0596781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9859397605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9438014487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000186 -0.000062 -0.000667 Rot= 1.000000 0.000003 0.000051 0.000010 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2806 2466. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2218 2152. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606255 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008991 0.000012478 -0.000056751 2 9 0.000013683 0.000027626 0.000013305 3 9 0.000047551 0.000023870 0.000020805 4 8 0.000030275 0.000257615 -0.000016691 5 7 0.000002406 -0.000051046 0.000096722 6 7 -0.000037789 -0.000087185 0.000077411 7 7 -0.000162919 0.000000640 -0.000044900 8 7 0.000293676 -0.000200233 -0.000053053 9 7 -0.000017285 -0.000007108 0.000012321 10 6 0.000010465 0.000025194 0.000026813 11 6 0.000002105 -0.000069719 0.000021534 12 6 -0.000036583 0.000019627 0.000089756 13 6 -0.000050921 -0.000010373 -0.000045375 14 6 -0.000008854 -0.000096879 -0.000068036 15 6 -0.000087981 0.000098751 0.000030018 16 6 -0.000044029 -0.000024207 0.000028224 17 6 -0.000022400 0.000047248 -0.000026747 18 6 -0.000035092 0.000003430 0.000052874 19 6 0.000076751 0.000013771 0.000060452 20 6 0.000002603 -0.000011736 0.000015615 21 6 -0.000096144 -0.000203534 0.000268197 22 6 0.000074931 0.000015682 0.000010293 23 6 -0.000061354 -0.000023623 -0.000079968 24 6 0.000078025 -0.000052451 0.000066603 25 6 0.000080088 0.000313356 -0.000293453 26 6 0.000067500 0.000000193 0.000011633 27 6 0.000030998 0.000110853 -0.000185452 28 6 -0.000060341 -0.000051427 0.000094595 29 6 -0.000054505 -0.000022298 0.000011644 30 6 0.000001581 0.000024875 -0.000068505 31 6 -0.000020333 0.000008166 -0.000005148 32 1 0.000004371 0.000008956 -0.000003895 33 1 0.000021500 -0.000014213 0.000032623 34 1 -0.000005181 -0.000001573 -0.000012806 35 1 0.000005041 0.000004321 0.000002116 36 1 0.000037448 -0.000022863 -0.000000649 37 1 -0.000002234 0.000010582 -0.000020319 38 1 -0.000076459 -0.000078491 -0.000057736 39 1 -0.000039507 0.000004011 0.000013466 40 1 -0.000013271 -0.000005686 0.000001428 41 1 -0.000011366 0.000004596 -0.000014506 42 1 -0.000006913 -0.000024981 0.000022652 43 1 0.000043546 -0.000003841 -0.000011091 44 1 0.000008761 0.000021477 -0.000034387 45 1 -0.000009541 -0.000009707 0.000018575 46 1 0.000037879 0.000005062 0.000009330 47 1 0.000009049 -0.000008120 0.000019232 48 1 -0.000010240 0.000018914 -0.000028766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313356 RMS 0.000073912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341398 RMS 0.000061599 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.48D-06 DEPred=-1.08D-05 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 4.2426D-01 1.1860D-01 Trust test= 5.10D-01 RLast= 3.95D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00422 0.00682 0.00691 0.00850 Eigenvalues --- 0.00854 0.01088 0.01246 0.01462 0.01610 Eigenvalues --- 0.01669 0.01706 0.01727 0.01793 0.01866 Eigenvalues --- 0.02001 0.02090 0.02105 0.02154 0.02160 Eigenvalues --- 0.02181 0.02189 0.02190 0.02198 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02280 0.02291 0.02369 0.02447 0.02493 Eigenvalues --- 0.02560 0.02581 0.02698 0.03807 0.04864 Eigenvalues --- 0.04924 0.05317 0.05470 0.05604 0.05664 Eigenvalues --- 0.05885 0.06742 0.07405 0.09168 0.12671 Eigenvalues --- 0.14130 0.15710 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16044 0.16139 0.16890 Eigenvalues --- 0.17426 0.18874 0.19981 0.21753 0.22233 Eigenvalues --- 0.22433 0.22541 0.22985 0.23452 0.23753 Eigenvalues --- 0.24060 0.24335 0.24539 0.24834 0.24969 Eigenvalues --- 0.24999 0.25000 0.25000 0.25214 0.25664 Eigenvalues --- 0.26687 0.27542 0.28404 0.29042 0.29486 Eigenvalues --- 0.29871 0.31411 0.32594 0.33277 0.34383 Eigenvalues --- 0.34514 0.34530 0.34611 0.34838 0.35151 Eigenvalues --- 0.35217 0.35358 0.35486 0.35491 0.35571 Eigenvalues --- 0.35618 0.35691 0.35723 0.35934 0.36021 Eigenvalues --- 0.36275 0.38763 0.40009 0.41928 0.42520 Eigenvalues --- 0.43029 0.43155 0.44289 0.45417 0.46203 Eigenvalues --- 0.46591 0.46813 0.47181 0.47513 0.47646 Eigenvalues --- 0.47799 0.48180 0.48355 0.49483 0.51951 Eigenvalues --- 0.52826 0.53236 0.54862 0.56227 0.60518 Eigenvalues --- 0.61876 0.65107 1.27765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.10778865D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64852 0.35559 0.13081 -0.11326 -0.03747 RFO-DIIS coefs: 0.01580 Iteration 1 RMS(Cart)= 0.00837671 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29772 -0.00000 -0.00000 -0.00010 -0.00010 3.29762 R2 3.24174 0.00005 -0.00008 0.00016 0.00008 3.24182 R3 2.55538 0.00001 -0.00001 -0.00001 -0.00002 2.55536 R4 2.53445 -0.00005 0.00004 -0.00005 -0.00001 2.53445 R5 2.65823 0.00010 -0.00013 0.00028 0.00016 2.65839 R6 1.83765 -0.00006 -0.00004 0.00004 0.00001 1.83765 R7 2.55747 0.00022 -0.00025 0.00051 0.00026 2.55773 R8 2.73952 -0.00016 -0.00004 -0.00003 -0.00007 2.73945 R9 2.53327 -0.00011 0.00011 -0.00025 -0.00014 2.53313 R10 2.45173 -0.00001 0.00002 -0.00001 0.00001 2.45173 R11 2.60647 0.00006 -0.00006 0.00008 0.00002 2.60649 R12 2.49806 -0.00009 0.00004 -0.00010 -0.00006 2.49800 R13 2.50117 0.00010 -0.00014 0.00027 0.00013 2.50130 R14 2.56127 0.00009 -0.00001 0.00002 0.00001 2.56128 R15 2.19209 -0.00002 0.00001 -0.00004 -0.00002 2.19206 R16 2.94447 0.00011 -0.00044 0.00065 0.00021 2.94467 R17 2.92721 -0.00006 -0.00013 0.00007 -0.00006 2.92716 R18 2.90239 0.00010 0.00018 -0.00013 0.00004 2.90243 R19 2.89504 0.00013 -0.00000 0.00018 0.00017 2.89521 R20 2.84869 0.00004 -0.00016 0.00026 0.00010 2.84879 R21 2.06622 -0.00001 -0.00001 0.00004 0.00003 2.06625 R22 2.06288 0.00002 0.00003 -0.00001 0.00002 2.06290 R23 2.05797 -0.00001 -0.00000 0.00000 -0.00000 2.05797 R24 2.63392 0.00002 0.00008 -0.00007 0.00002 2.63393 R25 2.63587 0.00005 -0.00000 -0.00000 -0.00000 2.63586 R26 2.06085 0.00000 0.00007 -0.00010 -0.00003 2.06083 R27 2.06469 -0.00003 -0.00004 0.00002 -0.00002 2.06468 R28 2.06452 -0.00001 0.00000 -0.00001 -0.00001 2.06451 R29 2.61527 -0.00005 0.00003 -0.00006 -0.00003 2.61524 R30 2.62803 0.00001 -0.00001 0.00005 0.00004 2.62807 R31 2.04655 -0.00003 -0.00000 -0.00003 -0.00004 2.04651 R32 2.58434 -0.00005 0.00004 -0.00008 -0.00004 2.58430 R33 2.78859 0.00006 -0.00005 0.00011 0.00006 2.78865 R34 2.61893 0.00006 -0.00005 0.00010 0.00004 2.61897 R35 2.04548 0.00001 -0.00001 0.00001 0.00001 2.04548 R36 2.61726 -0.00001 -0.00003 -0.00001 -0.00004 2.61722 R37 2.04674 0.00002 -0.00001 0.00002 0.00001 2.04675 R38 2.04148 0.00003 -0.00004 0.00009 0.00005 2.04153 R39 2.04065 0.00002 -0.00002 0.00004 0.00002 2.04067 R40 2.64665 0.00001 0.00002 -0.00003 -0.00002 2.64663 R41 2.64583 0.00017 -0.00009 0.00020 0.00011 2.64595 R42 2.04162 0.00004 -0.00006 0.00013 0.00007 2.04169 R43 2.61838 -0.00008 0.00005 -0.00012 -0.00008 2.61830 R44 2.04887 0.00002 -0.00003 0.00008 0.00005 2.04892 R45 2.61918 -0.00008 0.00003 -0.00007 -0.00004 2.61914 R46 2.04749 -0.00004 0.00003 -0.00005 -0.00003 2.04747 R47 2.64525 0.00011 -0.00004 0.00011 0.00007 2.64532 R48 2.04834 0.00002 -0.00001 0.00004 0.00003 2.04837 R49 2.64429 0.00002 -0.00000 -0.00000 -0.00000 2.64428 R50 2.04850 0.00003 -0.00002 0.00006 0.00004 2.04853 R51 2.71219 -0.00004 0.00001 -0.00001 -0.00000 2.71219 A1 1.56183 0.00006 -0.00011 0.00026 0.00015 1.56198 A2 1.87508 0.00000 -0.00039 0.00055 0.00016 1.87525 A3 2.09727 -0.00013 -0.00029 0.00033 0.00004 2.09730 A4 1.91095 0.00007 0.00015 -0.00015 0.00000 1.91095 A5 2.26771 0.00006 0.00005 -0.00006 -0.00001 2.26770 A6 1.95217 0.00006 -0.00015 0.00027 0.00013 1.95229 A7 1.79173 0.00015 -0.00059 0.00107 0.00048 1.79221 A8 1.79032 0.00034 -0.00072 0.00152 0.00080 1.79112 A9 1.87509 0.00011 -0.00044 0.00090 0.00046 1.87555 A10 1.90182 -0.00004 -0.00040 0.00036 -0.00004 1.90178 A11 1.92915 -0.00003 0.00009 0.00006 0.00015 1.92930 A12 1.92523 -0.00011 -0.00032 0.00009 -0.00024 1.92499 A13 1.91084 0.00003 0.00054 -0.00055 -0.00001 1.91083 A14 1.92125 0.00004 0.00050 -0.00082 -0.00032 1.92093 A15 1.94478 0.00010 0.00017 0.00011 0.00028 1.94507 A16 1.96069 -0.00008 -0.00060 0.00063 0.00003 1.96072 A17 1.85627 -0.00002 0.00006 -0.00016 -0.00010 1.85617 A18 1.92577 0.00001 -0.00011 0.00026 0.00015 1.92592 A19 1.89797 -0.00001 0.00040 -0.00043 -0.00003 1.89794 A20 1.87470 -0.00001 0.00012 -0.00050 -0.00037 1.87433 A21 1.93228 -0.00016 -0.00023 0.00010 -0.00013 1.93215 A22 1.89660 0.00000 -0.00013 0.00009 -0.00004 1.89656 A23 1.87809 0.00010 0.00036 -0.00027 0.00009 1.87818 A24 1.90034 0.00003 -0.00015 0.00015 -0.00000 1.90034 A25 1.94871 0.00004 0.00020 -0.00014 0.00006 1.94877 A26 1.90702 -0.00003 -0.00005 0.00007 0.00002 1.90705 A27 2.14492 -0.00015 0.00029 -0.00067 -0.00038 2.14454 A28 2.10683 0.00015 -0.00019 0.00051 0.00033 2.10715 A29 2.03142 -0.00000 -0.00010 0.00015 0.00006 2.03148 A30 1.92592 -0.00002 0.00006 -0.00016 -0.00010 1.92582 A31 1.92849 0.00004 0.00003 0.00009 0.00012 1.92861 A32 1.91848 0.00001 -0.00001 0.00005 0.00004 1.91852 A33 1.90013 -0.00001 -0.00003 0.00004 0.00001 1.90014 A34 1.89795 -0.00001 -0.00005 0.00002 -0.00004 1.89791 A35 1.89221 -0.00002 -0.00000 -0.00003 -0.00004 1.89218 A36 1.98596 -0.00008 0.00016 -0.00032 -0.00016 1.98580 A37 2.11322 0.00001 -0.00014 0.00017 0.00003 2.11325 A38 2.18397 0.00007 -0.00002 0.00014 0.00012 2.18410 A39 2.08217 -0.00002 0.00016 -0.00022 -0.00007 2.08210 A40 2.04235 0.00002 -0.00018 0.00029 0.00011 2.04246 A41 2.15865 0.00001 0.00003 -0.00007 -0.00004 2.15860 A42 2.13255 -0.00001 0.00006 -0.00010 -0.00003 2.13252 A43 2.06023 0.00002 0.00003 0.00005 0.00008 2.06031 A44 2.09038 -0.00002 -0.00010 0.00005 -0.00005 2.09033 A45 2.00362 0.00000 0.00003 -0.00001 0.00002 2.00363 A46 2.07345 0.00010 -0.00013 0.00030 0.00017 2.07361 A47 2.20605 -0.00010 0.00009 -0.00027 -0.00018 2.20586 A48 2.04647 0.00000 0.00001 -0.00000 0.00001 2.04647 A49 2.11158 0.00001 -0.00001 0.00003 0.00002 2.11159 A50 2.12514 -0.00001 -0.00000 -0.00002 -0.00003 2.12512 A51 2.06631 -0.00000 0.00000 -0.00001 -0.00001 2.06630 A52 2.11996 0.00001 -0.00002 0.00003 0.00001 2.11997 A53 2.09692 -0.00000 0.00002 -0.00001 0.00000 2.09692 A54 1.92817 -0.00025 0.00033 -0.00081 -0.00048 1.92768 A55 2.14116 0.00012 -0.00009 0.00035 0.00026 2.14141 A56 2.21384 0.00014 -0.00024 0.00047 0.00022 2.21406 A57 1.92118 -0.00005 0.00007 -0.00020 -0.00013 1.92105 A58 2.11026 0.00006 -0.00012 0.00029 0.00018 2.11043 A59 2.25166 -0.00001 0.00005 -0.00010 -0.00005 2.25161 A60 2.06830 -0.00001 0.00001 -0.00004 -0.00003 2.06827 A61 2.08391 0.00000 -0.00000 0.00001 0.00001 2.08393 A62 2.13097 0.00000 -0.00001 0.00003 0.00002 2.13099 A63 2.12139 -0.00011 0.00014 -0.00031 -0.00018 2.12122 A64 2.08459 0.00008 -0.00010 0.00023 0.00012 2.08471 A65 2.07720 0.00003 -0.00003 0.00008 0.00005 2.07725 A66 2.00348 -0.00031 0.00081 -0.00161 -0.00080 2.00268 A67 2.12337 0.00014 -0.00038 0.00074 0.00036 2.12373 A68 2.15632 0.00017 -0.00043 0.00087 0.00045 2.15676 A69 2.10742 -0.00002 0.00002 -0.00005 -0.00003 2.10739 A70 2.10198 0.00000 0.00002 -0.00005 -0.00003 2.10195 A71 2.07371 0.00002 -0.00004 0.00010 0.00006 2.07377 A72 2.10767 -0.00002 0.00003 -0.00007 -0.00005 2.10762 A73 2.07766 0.00002 -0.00002 0.00005 0.00004 2.07769 A74 2.09786 -0.00000 -0.00001 0.00002 0.00001 2.09787 A75 2.08858 -0.00001 -0.00000 0.00002 0.00001 2.08859 A76 2.09900 -0.00001 0.00001 -0.00003 -0.00002 2.09898 A77 2.09558 0.00002 -0.00001 0.00001 0.00001 2.09559 A78 2.08838 -0.00002 0.00001 -0.00001 0.00000 2.08838 A79 2.09984 0.00000 -0.00000 -0.00001 -0.00001 2.09983 A80 2.09496 0.00002 -0.00000 0.00001 0.00001 2.09497 A81 2.09708 0.00004 -0.00002 0.00003 0.00001 2.09710 A82 2.09262 -0.00002 0.00002 -0.00003 -0.00001 2.09261 A83 2.09348 -0.00003 0.00000 -0.00001 -0.00000 2.09347 A84 3.14172 -0.00001 -0.00040 0.00093 0.00053 3.14225 A85 3.14111 0.00000 -0.00004 0.00008 0.00004 3.14114 D1 0.00680 0.00000 0.00007 -0.00004 0.00003 0.00683 D2 3.13947 -0.00001 0.00039 -0.00087 -0.00048 3.13899 D3 -0.00534 0.00001 -0.00051 0.00078 0.00028 -0.00506 D4 3.12305 0.00000 -0.00016 0.00020 0.00004 3.12309 D5 -2.83935 -0.00001 0.00080 -0.00238 -0.00157 -2.84092 D6 -0.75350 -0.00010 -0.00006 -0.00155 -0.00161 -0.75512 D7 1.35990 -0.00009 0.00036 -0.00230 -0.00193 1.35796 D8 3.03427 0.00005 0.00030 0.00051 0.00081 3.03507 D9 0.00947 0.00005 0.00100 -0.00043 0.00057 0.01004 D10 -1.03062 0.00004 0.00086 -0.00000 0.00086 -1.02976 D11 1.05562 -0.00001 0.00045 0.00030 0.00075 1.05637 D12 3.11863 0.00001 0.00052 0.00028 0.00081 3.11943 D13 1.96722 0.00004 -0.00001 0.00116 0.00115 1.96837 D14 -2.22973 -0.00001 -0.00042 0.00146 0.00105 -2.22869 D15 -0.16672 0.00001 -0.00035 0.00145 0.00110 -0.16562 D16 -0.01576 -0.00004 -0.00102 0.00056 -0.00046 -0.01622 D17 3.13244 -0.00002 -0.00045 0.00033 -0.00012 3.13232 D18 -3.02558 -0.00003 -0.00020 -0.00054 -0.00074 -3.02631 D19 0.12262 -0.00000 0.00037 -0.00077 -0.00040 0.12223 D20 -0.00618 -0.00001 0.00038 -0.00072 -0.00034 -0.00652 D21 -3.13843 0.00001 0.00005 0.00015 0.00020 -3.13823 D22 0.00193 0.00001 -0.00080 0.00137 0.00057 0.00250 D23 -3.12718 0.00001 -0.00019 0.00043 0.00024 -3.12694 D24 -0.00040 -0.00004 -0.00070 0.00020 -0.00050 -0.00090 D25 3.13528 -0.00001 -0.00027 0.00020 -0.00007 3.13520 D26 0.01434 0.00002 0.00054 -0.00039 0.00015 0.01449 D27 -3.13421 -0.00001 -0.00006 -0.00015 -0.00021 -3.13441 D28 -0.00864 0.00001 0.00012 0.00011 0.00023 -0.00841 D29 3.13900 -0.00002 -0.00031 0.00011 -0.00020 3.13879 D30 -0.92615 0.00000 0.00541 0.00021 0.00563 -0.92053 D31 1.24500 0.00004 0.00494 0.00112 0.00607 1.25107 D32 -2.99189 -0.00003 0.00480 0.00077 0.00557 -2.98632 D33 -2.99698 0.00005 0.00633 -0.00081 0.00553 -2.99145 D34 -0.82583 0.00008 0.00586 0.00011 0.00597 -0.81986 D35 1.22047 0.00002 0.00572 -0.00025 0.00547 1.22594 D36 1.16946 0.00005 0.00557 0.00051 0.00608 1.17554 D37 -2.94257 0.00008 0.00510 0.00142 0.00652 -2.93605 D38 -0.89628 0.00002 0.00496 0.00107 0.00602 -0.89025 D39 1.23359 -0.00012 -0.00340 -0.00042 -0.00382 1.22978 D40 -0.85040 -0.00005 -0.00301 -0.00068 -0.00369 -0.85408 D41 -2.95747 -0.00006 -0.00297 -0.00078 -0.00375 -2.96122 D42 -2.99517 -0.00007 -0.00436 0.00095 -0.00341 -2.99858 D43 1.20402 0.00000 -0.00397 0.00068 -0.00328 1.20074 D44 -0.90305 -0.00002 -0.00393 0.00058 -0.00335 -0.90640 D45 -0.88463 -0.00008 -0.00357 -0.00021 -0.00378 -0.88841 D46 -2.96862 -0.00001 -0.00318 -0.00048 -0.00365 -2.97227 D47 1.20749 -0.00003 -0.00314 -0.00058 -0.00372 1.20377 D48 -3.07281 0.00007 -0.00002 0.00069 0.00067 -3.07214 D49 0.06284 0.00006 0.00001 0.00028 0.00029 0.06313 D50 1.14817 -0.00007 0.00014 -0.00012 0.00001 1.14818 D51 -1.99938 -0.00008 0.00017 -0.00053 -0.00037 -1.99974 D52 -0.97098 0.00003 -0.00013 0.00064 0.00051 -0.97047 D53 2.16466 0.00001 -0.00010 0.00023 0.00014 2.16480 D54 1.11771 -0.00001 -0.00128 0.00121 -0.00007 1.11763 D55 -0.98462 -0.00002 -0.00130 0.00120 -0.00010 -0.98473 D56 -3.07231 -0.00002 -0.00131 0.00116 -0.00016 -3.07247 D57 -1.07297 0.00001 -0.00054 0.00010 -0.00043 -1.07340 D58 3.10789 0.00000 -0.00056 0.00010 -0.00046 3.10743 D59 1.02020 -0.00000 -0.00057 0.00005 -0.00052 1.01969 D60 -3.12494 0.00002 -0.00086 0.00081 -0.00005 -3.12499 D61 1.05592 0.00001 -0.00088 0.00080 -0.00008 1.05583 D62 -1.03177 0.00000 -0.00090 0.00076 -0.00014 -1.03191 D63 1.92828 -0.00005 -0.00072 0.00031 -0.00040 1.92788 D64 -1.22329 -0.00007 -0.00037 -0.00061 -0.00098 -1.22427 D65 -2.17327 0.00003 -0.00103 0.00113 0.00010 -2.17316 D66 0.95834 0.00002 -0.00067 0.00021 -0.00047 0.95788 D67 -0.10700 0.00002 -0.00053 0.00047 -0.00007 -0.10706 D68 3.02462 0.00001 -0.00018 -0.00046 -0.00064 3.02398 D69 -0.00431 0.00001 0.00018 -0.00025 -0.00007 -0.00437 D70 3.13113 -0.00000 -0.00001 -0.00015 -0.00015 3.13098 D71 -3.14019 0.00003 0.00015 0.00014 0.00030 -3.13989 D72 -0.00475 0.00001 -0.00004 0.00024 0.00021 -0.00454 D73 -3.13282 -0.00000 0.00005 -0.00003 0.00002 -3.13280 D74 0.01612 0.00000 0.00012 0.00003 0.00015 0.01627 D75 0.00319 -0.00002 0.00009 -0.00042 -0.00033 0.00286 D76 -3.13105 -0.00001 0.00015 -0.00036 -0.00021 -3.13126 D77 3.13839 -0.00001 -0.00022 0.00015 -0.00006 3.13832 D78 -0.00165 -0.00001 -0.00018 0.00011 -0.00007 -0.00172 D79 0.00282 0.00000 -0.00003 0.00005 0.00002 0.00284 D80 -3.13722 0.00000 0.00001 0.00001 0.00002 -3.13720 D81 0.00011 0.00001 -0.00007 0.00029 0.00022 0.00034 D82 -3.14088 0.00000 0.00004 0.00002 0.00006 -3.14083 D83 3.13423 0.00001 -0.00013 0.00023 0.00010 3.13433 D84 -0.00676 -0.00000 -0.00002 -0.00005 -0.00007 -0.00683 D85 0.00318 -0.00001 0.00084 -0.00138 -0.00053 0.00265 D86 -3.12383 -0.00001 0.00046 -0.00074 -0.00028 -3.12411 D87 3.13119 -0.00000 0.00017 -0.00034 -0.00018 3.13102 D88 0.00418 -0.00000 -0.00021 0.00029 0.00008 0.00426 D89 -2.93597 0.00001 -0.00051 0.00137 0.00086 -2.93510 D90 0.20666 0.00002 -0.00072 0.00201 0.00129 0.20795 D91 0.21969 0.00000 0.00019 0.00031 0.00049 0.22019 D92 -2.92086 0.00002 -0.00003 0.00094 0.00092 -2.91994 D93 -3.14146 0.00001 -0.00013 0.00034 0.00021 -3.14125 D94 0.00084 -0.00001 0.00005 -0.00020 -0.00014 0.00069 D95 -0.00144 0.00001 -0.00017 0.00038 0.00021 -0.00123 D96 3.14086 -0.00001 0.00001 -0.00016 -0.00014 3.14072 D97 3.14007 -0.00001 0.00018 -0.00051 -0.00033 3.13974 D98 -0.00223 0.00000 -0.00000 0.00003 0.00003 -0.00221 D99 -0.00211 -0.00001 0.00007 -0.00024 -0.00017 -0.00228 D100 3.13877 0.00001 -0.00011 0.00030 0.00019 3.13896 D101 -3.13152 0.00001 -0.00019 0.00053 0.00034 -3.13119 D102 0.02289 0.00001 -0.00013 0.00041 0.00027 0.02317 D103 0.00903 -0.00000 0.00003 -0.00011 -0.00008 0.00895 D104 -3.11974 -0.00001 0.00008 -0.00023 -0.00015 -3.11988 D105 3.13358 -0.00001 0.00018 -0.00050 -0.00032 3.13326 D106 -0.00554 -0.00001 0.00013 -0.00039 -0.00026 -0.00581 D107 -0.00700 0.00000 -0.00003 0.00012 0.00009 -0.00691 D108 3.13706 0.00001 -0.00008 0.00023 0.00015 3.13721 D109 -0.00507 0.00000 -0.00003 0.00007 0.00004 -0.00502 D110 -3.14008 -0.00000 0.00006 -0.00012 -0.00006 -3.14013 D111 3.12391 0.00001 -0.00008 0.00019 0.00011 3.12401 D112 -0.01110 0.00000 0.00001 -0.00000 0.00001 -0.01110 D113 0.00104 -0.00000 0.00003 -0.00009 -0.00006 0.00098 D114 -3.13880 0.00000 -0.00008 0.00016 0.00009 -3.13871 D115 3.14014 -0.00001 0.00009 -0.00021 -0.00012 3.14001 D116 0.00030 0.00000 -0.00002 0.00005 0.00003 0.00032 D117 -0.00103 -0.00000 0.00003 -0.00005 -0.00001 -0.00105 D118 -3.13963 -0.00001 0.00014 -0.00029 -0.00015 -3.13978 D119 3.13399 0.00000 -0.00006 0.00014 0.00009 3.13408 D120 -0.00461 -0.00000 0.00005 -0.00010 -0.00005 -0.00466 D121 0.00303 0.00000 -0.00003 0.00006 0.00002 0.00306 D122 -3.14155 0.00001 -0.00014 0.00030 0.00016 -3.14139 D123 -3.14031 -0.00001 0.00008 -0.00020 -0.00013 -3.14043 D124 -0.00171 0.00000 -0.00003 0.00004 0.00001 -0.00170 Item Value Threshold Converged? Maximum Force 0.000341 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.036794 0.000006 NO RMS Displacement 0.008377 0.000004 NO Predicted change in Energy=-3.019869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762272 -1.699992 2.595109 2 9 0 -3.548325 -1.003290 1.765642 3 9 0 -6.991907 -0.956568 -1.398456 4 8 0 -0.815394 0.239646 -1.265059 5 7 0 -2.120095 2.019114 0.703946 6 7 0 1.556421 -1.052095 0.249144 7 7 0 -1.848213 2.728477 -0.416242 8 7 0 -3.663367 3.568516 0.624833 9 7 0 8.634659 0.984428 -1.673129 10 6 0 -1.514337 -0.221122 -0.134511 11 6 0 -0.878212 -1.579789 0.286828 12 6 0 -1.367858 0.817180 1.005589 13 6 0 -2.998792 -0.431933 -0.467595 14 6 0 -0.817399 -2.558712 -0.890151 15 6 0 0.489708 -1.407472 0.896506 16 6 0 -3.942419 -0.807450 0.487017 17 6 0 -3.471499 -0.244208 -1.766395 18 6 0 2.659178 -0.983429 1.074773 19 6 0 -5.285558 -0.990131 0.207999 20 6 0 -4.810687 -0.416664 -2.099445 21 6 0 -3.207878 2.525918 1.301231 22 6 0 2.416819 -1.299450 2.383052 23 6 0 -5.695390 -0.786769 -1.100206 24 6 0 3.954575 -0.574080 0.498536 25 6 0 -2.800774 3.644992 -0.417812 26 6 0 5.151421 -0.716693 1.211784 27 6 0 3.992892 -0.028271 -0.790306 28 6 0 6.357172 -0.315510 0.659558 29 6 0 5.193278 0.374415 -1.354120 30 6 0 6.381096 0.233132 -0.628068 31 6 0 7.627611 0.648287 -1.205755 32 1 0 -1.529683 -1.998450 1.058749 33 1 0 -0.313810 1.081541 1.109364 34 1 0 -1.735620 0.427547 1.953705 35 1 0 -0.159490 -2.173558 -1.669955 36 1 0 -1.813461 -2.712138 -1.312112 37 1 0 -0.433415 -3.523999 -0.552046 38 1 0 -1.011937 1.186950 -1.363210 39 1 0 -2.759229 0.038435 -2.531643 40 1 0 -5.981890 -1.278570 0.984892 41 1 0 -5.165027 -0.268446 -3.112148 42 1 0 -3.618928 2.114258 2.211552 43 1 0 3.100992 -1.306846 3.218504 44 1 0 -2.867766 4.392418 -1.195089 45 1 0 5.150875 -1.155039 2.203468 46 1 0 3.067745 0.078444 -1.344044 47 1 0 7.279017 -0.430749 1.218012 48 1 0 5.214227 0.798542 -2.351524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444620 0.000000 3 F 8.753772 4.676746 0.000000 4 O 4.599143 4.266022 6.292696 0.000000 5 N 5.071122 3.507416 6.083530 2.957318 0.000000 6 N 2.560077 5.325465 8.706183 3.096274 4.812061 7 N 5.957701 4.645114 6.403272 2.825152 1.353491 8 N 7.157195 4.713394 5.970700 4.771165 2.188286 9 N 9.348714 12.814104 15.749046 9.488136 11.062811 10 C 3.849783 2.891275 5.669410 1.406758 2.467511 11 C 2.834395 3.106242 6.372272 2.392204 3.829930 12 C 3.660625 2.940447 6.368323 2.407198 1.449654 13 C 5.013355 2.369764 4.133607 2.419544 2.855214 14 C 3.921708 4.114672 6.399202 2.823361 5.019428 15 C 1.745024 4.150237 7.838668 3.014739 4.311571 16 C 5.232093 1.352237 3.588401 3.734228 3.370073 17 C 6.250347 3.613501 3.610555 2.745968 3.612687 18 C 2.534391 6.245862 9.962983 4.363872 5.656344 19 C 6.540523 2.333325 2.343811 4.864629 4.395644 20 C 7.398894 4.108112 2.353848 4.133922 4.585990 21 C 5.940920 3.575877 5.808175 4.187704 1.340475 22 C 1.715497 6.004319 10.146008 5.111235 5.866502 23 C 7.496047 3.587457 1.341172 4.989495 4.889855 24 C 3.981720 7.621239 11.116220 5.150245 6.608212 25 C 7.095199 5.189685 6.300921 4.031866 2.089293 26 C 4.705857 8.722068 12.423015 6.530867 7.785723 27 C 4.969164 8.022062 11.040715 4.839089 6.617642 28 C 6.079972 9.990762 13.521993 7.447017 8.792980 29 C 6.287558 9.383315 12.257740 6.010843 7.773422 30 C 6.759958 10.288439 13.447903 7.224630 8.788301 31 C 8.191085 11.681543 14.708603 8.453097 10.027158 32 H 2.775345 2.359016 6.079413 3.304446 4.076187 33 H 3.332014 3.903756 7.418897 2.568708 2.075108 34 H 3.343245 2.317016 6.386025 3.352993 2.059807 35 H 4.389155 4.965587 6.945265 2.533319 5.201719 36 H 4.788028 3.924600 5.468618 3.116309 5.152016 37 H 3.829001 4.629072 7.093795 3.849587 5.928618 38 H 5.210618 4.584771 6.352633 0.972444 2.488704 39 H 6.458071 4.491605 4.493295 2.328780 3.847157 40 H 6.946518 2.570523 2.608480 5.836089 5.085973 41 H 8.351944 5.191007 2.597641 4.752810 5.391393 42 H 5.821557 3.150067 5.817140 4.843634 2.128011 43 H 2.452101 6.812956 11.104306 6.150777 6.681673 44 H 8.041159 6.192152 6.757333 4.632779 3.130163 45 H 4.439617 8.711533 12.667297 7.040753 8.074083 46 H 4.898466 7.390039 10.112902 3.887286 5.905434 47 H 6.780512 10.856290 14.518321 8.493207 9.726736 48 H 7.108569 9.847840 12.368445 6.152162 8.038530 6 7 8 9 10 6 N 0.000000 7 N 5.130984 0.000000 8 N 6.981216 2.254837 0.000000 9 N 7.612096 10.701031 12.774959 0.000000 10 C 3.204257 2.981775 4.422249 10.335513 0.000000 11 C 2.491449 4.471730 5.863137 10.045464 1.558255 12 C 3.552154 2.430104 3.603358 10.356343 1.548985 13 C 4.652771 3.363727 4.199839 11.781196 1.535901 14 C 3.033630 5.407545 6.923701 10.124638 2.553633 15 C 1.297401 4.929022 6.487087 8.869298 2.546884 16 C 5.509417 4.207655 4.387020 12.886424 2.574035 17 C 5.476774 3.646207 4.504625 12.168701 2.548344 18 C 1.379294 6.026438 7.803668 6.865114 4.411543 19 C 6.842383 5.102262 4.856596 14.184850 3.864039 20 C 6.816136 4.636954 4.961824 13.524871 3.842542 21 C 6.050422 2.199871 1.323629 12.307262 3.532091 22 C 2.314094 6.500057 7.984803 7.767254 4.791127 23 C 7.381050 5.256000 5.106210 14.450455 4.328247 24 C 2.458015 6.739143 8.672376 5.389644 5.516732 25 C 6.441475 1.321884 1.355369 11.807775 4.084363 26 C 3.736736 7.969601 9.818758 4.832130 6.818389 27 C 2.839905 6.469783 8.576584 4.832281 5.549489 28 C 4.874239 8.817683 10.747003 3.509731 7.912023 29 C 4.222808 7.483569 9.620743 3.509557 6.843552 30 C 5.069398 8.601926 10.657663 2.595215 7.923876 31 C 6.470501 9.733538 11.805295 1.159989 9.245467 32 H 3.327926 4.961946 5.977625 10.939587 2.140794 33 H 2.964817 2.719240 4.199923 9.371595 2.164584 34 H 3.991542 3.305088 3.917626 11.000306 2.197813 35 H 2.808019 5.334185 7.107364 9.343978 2.829348 36 H 4.068092 5.513990 6.827922 11.088650 2.771531 37 H 3.272868 6.411985 7.881713 10.188852 3.500246 38 H 3.769545 1.993091 4.080962 9.653697 1.935142 39 H 5.248511 3.541356 4.821025 11.465279 2.713552 40 H 7.577516 5.925107 5.385112 15.027632 4.725493 41 H 7.555809 5.220222 5.562580 13.930965 4.711274 42 H 6.376604 3.227693 2.152793 12.904172 3.922666 43 H 3.356739 7.347778 8.732287 7.733012 5.807131 44 H 7.162538 2.101140 2.150329 12.006194 4.923550 45 H 4.092687 8.422102 10.123978 5.634010 7.124844 46 H 2.469912 5.661284 7.833578 5.649747 4.748493 47 H 5.837198 9.795806 11.665408 3.492734 8.899233 48 H 4.854675 7.572847 9.764381 3.492009 7.157404 11 12 13 14 15 11 C 0.000000 12 C 2.549868 0.000000 13 C 2.526576 2.527944 0.000000 14 C 1.532080 3.910688 3.075747 0.000000 15 C 1.507516 2.900263 3.870669 2.495200 0.000000 16 C 3.166377 3.088156 1.393817 3.837871 4.491264 17 C 3.567161 3.638096 1.394838 3.628909 4.912777 18 C 3.672823 4.411802 5.890304 4.292905 2.217700 19 C 4.447315 4.387585 2.448941 4.861155 5.831116 20 C 4.744631 4.797571 2.438469 4.690108 6.168599 21 C 4.828373 2.528412 3.452730 6.030755 5.413640 22 C 3.915350 4.549868 6.181231 4.770719 2.436235 23 C 5.075229 5.072924 2.792444 5.194102 6.528978 24 C 4.940860 5.524581 7.021605 5.351537 3.585837 25 C 5.611693 3.475032 4.082035 6.530148 6.171070 26 C 6.160921 6.700468 8.326306 6.590749 4.723150 27 C 5.224469 5.716438 7.010758 5.436175 4.125510 28 C 7.354462 7.815293 9.424335 7.675156 5.972911 29 C 6.585940 6.986613 8.279259 6.704233 5.510355 30 C 7.537988 7.940795 9.404805 7.725375 6.302727 31 C 8.918585 9.264827 10.706643 9.038952 7.719800 32 H 1.093414 2.820778 2.634764 2.149291 2.110336 33 H 2.842145 1.091638 3.462157 4.183671 2.624145 34 H 2.746457 1.089030 2.863041 4.224736 3.071978 35 H 2.167516 4.190848 3.541266 1.090543 2.755915 36 H 2.171064 4.245749 2.705098 1.092580 3.447425 37 H 2.163679 4.705873 4.018602 1.092491 2.725829 38 H 3.224183 2.423761 2.714867 3.780426 3.753969 39 H 3.755083 3.879996 2.130476 3.634608 4.939478 40 H 5.159996 5.067730 3.424235 5.641499 6.473485 41 H 5.625784 5.705510 3.422421 5.393001 7.024437 42 H 4.986188 2.864276 3.747730 6.269432 5.568915 43 H 4.950079 5.420249 7.180540 5.813949 3.495798 44 H 6.466967 4.458143 4.880653 7.253634 7.020408 45 H 6.340648 6.915088 8.606657 6.867392 4.847510 46 H 4.580399 5.073566 6.150733 4.717516 3.724821 47 H 8.290222 8.739044 10.415116 8.632759 6.866737 48 H 7.052316 7.388802 8.515688 7.056010 6.143068 16 17 18 19 20 16 C 0.000000 17 C 2.369994 0.000000 18 C 6.630046 6.797344 0.000000 19 C 1.383925 2.783064 7.991882 0.000000 20 C 2.756155 1.390716 8.136079 2.424596 0.000000 21 C 3.509109 4.141669 6.840260 4.227827 4.774138 22 C 6.654090 7.280366 1.367552 8.009566 8.550376 23 C 2.364870 2.384087 8.635277 1.385900 1.384974 24 C 7.900450 7.770798 1.475692 9.254057 9.143528 25 C 4.684689 4.170662 7.311715 5.296240 4.833704 26 C 9.123127 9.134962 2.510218 10.488703 10.502279 27 C 8.075136 7.531036 2.483876 9.381440 8.908855 28 C 10.312776 10.123888 3.780698 11.670998 11.504061 29 C 9.394016 8.696609 3.763631 10.682144 10.062834 30 C 10.435573 9.929616 4.269937 11.760366 11.306777 31 C 11.783473 11.149041 5.705141 13.093245 12.515753 32 H 2.750754 3.850902 4.310115 3.980839 4.820915 33 H 4.137923 4.471979 3.619939 5.461004 5.723896 34 H 2.923415 4.159768 4.698684 4.202304 5.157204 35 H 4.563916 3.834201 4.110332 5.586035 4.990469 36 H 3.375968 3.007680 5.356320 4.163112 3.856482 37 H 4.557674 4.632669 4.320321 5.526432 5.586634 38 H 3.998587 2.874059 4.912372 5.047001 4.188571 39 H 3.350785 1.082968 6.588595 3.865996 2.145318 40 H 2.151576 3.865430 8.646575 1.082422 3.409946 41 H 3.839178 2.163256 8.902792 3.399814 1.083094 42 H 3.408085 4.626895 7.092429 4.053284 5.139120 43 H 7.571001 8.317214 2.212550 8.916147 9.574324 44 H 5.569829 4.710540 8.037358 6.065164 5.264986 45 H 9.260401 9.535972 2.740795 10.626770 10.876258 46 H 7.299314 6.560807 2.673047 8.563198 7.930035 47 H 11.251528 11.158632 4.654984 12.617511 12.536613 48 H 9.720117 8.767641 4.630681 10.954268 10.101444 21 22 23 24 25 21 C 0.000000 22 C 6.887742 0.000000 23 C 4.788373 8.843294 0.000000 24 C 7.845702 2.538160 9.783815 0.000000 25 C 2.091212 7.714637 5.337131 8.017170 0.000000 26 C 8.966627 3.031422 11.090694 1.400536 9.215058 27 C 7.921458 3.764319 9.722868 1.400175 7.732110 28 C 9.998782 4.411910 12.189467 2.421830 10.035651 29 C 9.069690 4.947423 10.953351 2.422057 8.687820 30 C 10.046267 5.208756 12.128669 2.794429 9.797538 31 C 11.279109 6.620088 13.400480 4.229655 10.878986 32 H 4.831671 4.221050 4.845861 5.693835 5.970289 33 H 3.240165 3.840277 6.110170 4.618799 3.884397 34 H 2.645076 4.517699 5.145941 5.958112 4.136496 35 H 6.340796 4.881423 5.735328 4.917948 6.511511 36 H 6.017574 5.791821 4.338354 6.412487 6.495203 37 H 6.908964 4.656957 5.956617 5.390752 7.550950 38 H 3.703274 5.654470 5.089152 5.588700 3.183660 39 H 4.591273 7.261930 3.369126 7.391368 4.180582 40 H 4.719041 8.514317 2.161385 9.973274 6.027316 41 H 5.578246 9.420434 2.144261 9.813134 5.306990 42 H 1.080329 6.936357 4.867791 8.217027 3.150568 43 H 7.626786 1.079874 9.813158 2.943429 8.519058 44 H 3.135460 8.551449 5.901562 8.606905 1.080413 45 H 9.177812 2.743751 11.344221 2.162277 9.650914 46 H 7.236785 4.026604 8.809119 2.146476 6.929480 47 H 10.896044 5.074734 13.184692 3.404424 10.994989 48 H 9.341215 5.885853 11.094987 3.404946 8.722486 26 27 28 29 30 26 C 0.000000 27 C 2.413396 0.000000 28 C 1.385546 2.788267 0.000000 29 C 2.788572 1.385990 2.426014 0.000000 30 C 2.408179 2.407939 1.399843 1.399295 0.000000 31 C 3.720105 3.720418 2.454040 2.454180 1.435227 32 H 6.804666 6.148125 8.074288 7.526661 8.390813 33 H 5.754379 4.836125 6.830525 6.074273 6.968517 34 H 7.020760 6.368141 8.229231 7.678161 8.519650 35 H 6.215517 4.755871 7.165602 5.936669 7.046769 36 H 7.672121 6.417878 8.740170 7.656564 8.734604 37 H 6.494802 5.645270 7.607527 6.892070 7.781991 38 H 6.945605 5.182016 7.787987 6.258193 7.490470 39 H 8.784182 6.973367 9.665289 8.046229 9.338472 40 H 11.149789 10.208372 12.380864 11.536365 12.559073 41 H 11.194928 9.450720 12.123904 10.526082 11.820964 42 H 9.269997 8.458214 10.384365 9.664163 10.564211 43 H 2.929072 4.301255 4.258364 5.302187 5.284575 44 H 9.808334 8.171595 10.521586 9.008333 10.156900 45 H 1.084244 3.401943 2.131577 3.872655 3.384975 46 H 3.392080 1.083472 3.871686 2.146064 3.393353 47 H 2.146734 3.872202 1.083951 3.408000 2.157548 48 H 3.872602 2.147715 3.407939 1.084038 2.156751 31 32 33 34 35 31 C 0.000000 32 H 9.797410 0.000000 33 H 8.283336 3.311685 0.000000 34 H 9.884383 2.593998 1.778248 0.000000 35 H 8.295615 3.058418 4.283001 4.730841 0.000000 36 H 10.021857 2.492160 4.743891 4.530921 1.775878 37 H 9.100300 2.474623 4.897508 4.856876 1.774387 38 H 8.657756 4.034938 2.571403 3.478841 3.480485 39 H 10.488868 4.307156 4.508334 4.617091 3.520520 40 H 13.918701 4.510635 6.141071 4.677632 6.461390 41 H 12.966354 5.796984 6.570992 6.156956 5.546600 42 H 11.845324 4.754815 3.633886 2.541324 6.739375 43 H 6.624719 5.156162 4.670518 5.291564 5.939610 44 H 11.143230 6.907492 4.774422 5.188146 7.118448 45 H 4.583558 6.830197 6.005176 7.070416 6.651373 46 H 4.597415 5.587777 4.296548 5.836895 3.948768 47 H 2.675908 8.948534 7.742728 9.085241 8.167565 48 H 2.675778 8.058129 6.528171 8.183704 6.178571 36 37 38 39 40 36 H 0.000000 37 H 1.772384 0.000000 38 H 3.980947 4.815155 0.000000 39 H 3.153947 4.692456 2.395277 0.000000 40 H 4.970628 6.179782 6.024351 4.948339 0.000000 41 H 4.521587 6.288155 4.735517 2.493797 4.298064 42 H 6.242597 7.040945 4.520534 5.248430 4.312721 43 H 6.830313 5.623597 6.642839 8.319625 9.353532 44 H 7.183312 8.307179 3.707747 4.555802 6.827166 45 H 7.955241 6.662517 7.495756 9.295989 11.199940 46 H 5.622681 5.085565 4.227642 5.946900 9.442527 47 H 9.709759 8.496052 8.832869 10.725970 13.290026 48 H 7.924245 7.336099 6.316070 8.011629 11.865880 41 42 43 44 45 41 H 0.000000 42 H 6.034027 0.000000 43 H 10.463388 7.607577 0.000000 44 H 5.538609 4.166469 9.358819 0.000000 45 H 11.638714 9.359371 2.292458 10.325845 0.000000 46 H 8.427636 7.842092 4.768331 7.339131 4.294853 47 H 13.176906 11.235186 4.714383 11.491005 2.454528 48 H 10.461640 10.028828 6.318515 8.920307 4.956657 46 47 48 46 H 0.000000 47 H 4.955626 0.000000 48 H 2.478092 4.303034 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2835487 0.0626939 0.0596620 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.0143512368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.9722273854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000142 -0.000083 0.001128 Rot= 1.000000 0.000034 -0.000028 -0.000001 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3697 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1628 980. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606539 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004569 -0.000021798 -0.000005113 2 9 -0.000029255 -0.000012069 0.000024753 3 9 0.000049659 0.000009332 0.000015785 4 8 0.000020677 0.000003093 0.000032933 5 7 -0.000020155 -0.000049052 -0.000061473 6 7 -0.000031580 0.000009751 0.000015398 7 7 0.000004101 -0.000006993 -0.000030635 8 7 0.000055370 -0.000037429 0.000034137 9 7 0.000019642 -0.000000845 0.000019311 10 6 -0.000005635 0.000066359 -0.000018249 11 6 0.000015844 -0.000064211 0.000033587 12 6 0.000043581 0.000065807 0.000046566 13 6 -0.000002989 -0.000013885 -0.000056865 14 6 -0.000005031 -0.000029341 -0.000039678 15 6 -0.000015790 -0.000012011 0.000003422 16 6 -0.000073698 -0.000015108 -0.000000307 17 6 -0.000027434 0.000006569 -0.000017530 18 6 -0.000005423 -0.000046597 0.000005647 19 6 0.000071542 0.000003501 0.000060488 20 6 0.000016631 0.000000908 0.000008888 21 6 -0.000046667 0.000020396 0.000064621 22 6 0.000015383 0.000036704 0.000008977 23 6 -0.000071837 0.000000949 -0.000056033 24 6 0.000041316 -0.000013469 0.000042433 25 6 0.000001388 0.000018129 0.000000321 26 6 0.000045282 -0.000013869 0.000022416 27 6 0.000023068 0.000069211 -0.000115920 28 6 -0.000023997 -0.000030337 0.000063613 29 6 -0.000042270 -0.000005333 -0.000008842 30 6 0.000018533 0.000008541 -0.000015741 31 6 -0.000067240 0.000003735 -0.000031285 32 1 0.000032297 0.000023938 -0.000014822 33 1 0.000001618 0.000004131 0.000016665 34 1 -0.000000117 0.000010269 -0.000030778 35 1 -0.000000804 -0.000002204 0.000000611 36 1 0.000006895 0.000004746 -0.000000227 37 1 -0.000012847 0.000010043 -0.000001951 38 1 -0.000028580 0.000000951 0.000000332 39 1 0.000016661 0.000012570 0.000009889 40 1 -0.000014191 -0.000004382 0.000003084 41 1 -0.000010505 0.000003742 -0.000010277 42 1 -0.000004057 -0.000009822 -0.000002276 43 1 0.000022850 0.000002198 -0.000007561 44 1 0.000006044 -0.000006565 -0.000000528 45 1 -0.000004552 -0.000006398 -0.000003476 46 1 0.000023746 0.000001483 0.000004461 47 1 0.000003710 -0.000006724 0.000009003 48 1 -0.000006615 0.000011383 -0.000017773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115920 RMS 0.000029835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106601 RMS 0.000021830 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.84D-06 DEPred=-3.02D-06 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 4.2426D-01 6.4273D-02 Trust test= 9.39D-01 RLast= 2.14D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00488 0.00680 0.00720 0.00744 Eigenvalues --- 0.00867 0.01085 0.01248 0.01466 0.01611 Eigenvalues --- 0.01655 0.01714 0.01778 0.01801 0.01873 Eigenvalues --- 0.02002 0.02092 0.02104 0.02154 0.02160 Eigenvalues --- 0.02177 0.02189 0.02191 0.02204 0.02211 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02392 0.02434 0.02496 Eigenvalues --- 0.02564 0.02573 0.02752 0.03824 0.04885 Eigenvalues --- 0.05021 0.05407 0.05511 0.05611 0.05683 Eigenvalues --- 0.05873 0.06746 0.07402 0.09235 0.12692 Eigenvalues --- 0.14590 0.15839 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16031 0.16061 0.16168 0.16910 Eigenvalues --- 0.17440 0.18928 0.20017 0.21885 0.22281 Eigenvalues --- 0.22459 0.22503 0.23154 0.23550 0.23988 Eigenvalues --- 0.24060 0.24231 0.24699 0.24904 0.24982 Eigenvalues --- 0.24999 0.25000 0.25183 0.25235 0.25917 Eigenvalues --- 0.26701 0.27485 0.28596 0.29082 0.29481 Eigenvalues --- 0.29705 0.31581 0.32732 0.33638 0.34493 Eigenvalues --- 0.34525 0.34548 0.34623 0.34841 0.35124 Eigenvalues --- 0.35258 0.35394 0.35481 0.35492 0.35550 Eigenvalues --- 0.35627 0.35692 0.35722 0.35939 0.36036 Eigenvalues --- 0.36239 0.38754 0.40149 0.41947 0.42530 Eigenvalues --- 0.43041 0.43232 0.44781 0.45726 0.46255 Eigenvalues --- 0.46631 0.46830 0.47352 0.47629 0.47691 Eigenvalues --- 0.47879 0.48177 0.48363 0.49515 0.51983 Eigenvalues --- 0.52872 0.53236 0.54836 0.56482 0.60306 Eigenvalues --- 0.62162 0.65305 1.28065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.03752309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23757 -0.03103 -0.10327 -0.07896 -0.00022 RFO-DIIS coefs: 0.00065 -0.02473 Iteration 1 RMS(Cart)= 0.00182417 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29762 0.00001 -0.00022 0.00019 -0.00003 3.29759 R2 3.24182 0.00003 -0.00003 0.00018 0.00015 3.24197 R3 2.55536 0.00002 -0.00011 0.00014 0.00004 2.55539 R4 2.53445 -0.00005 0.00013 -0.00024 -0.00011 2.53434 R5 2.65839 -0.00003 0.00016 -0.00021 -0.00005 2.65834 R6 1.83765 0.00001 0.00003 -0.00001 0.00003 1.83768 R7 2.55773 0.00001 0.00008 0.00001 0.00009 2.55782 R8 2.73945 -0.00005 0.00012 -0.00024 -0.00012 2.73933 R9 2.53313 0.00002 -0.00013 0.00015 0.00002 2.53315 R10 2.45173 0.00000 0.00009 -0.00011 -0.00002 2.45171 R11 2.60649 0.00002 -0.00004 0.00002 -0.00002 2.60647 R12 2.49800 -0.00001 -0.00001 -0.00001 -0.00002 2.49798 R13 2.50130 -0.00004 0.00013 -0.00020 -0.00007 2.50122 R14 2.56128 0.00002 -0.00004 0.00001 -0.00003 2.56125 R15 2.19206 0.00001 -0.00001 -0.00001 -0.00002 2.19204 R16 2.94467 0.00008 -0.00008 0.00035 0.00028 2.94495 R17 2.92716 0.00002 -0.00001 0.00001 0.00001 2.92716 R18 2.90243 0.00008 -0.00014 0.00038 0.00024 2.90267 R19 2.89521 0.00004 -0.00002 0.00018 0.00016 2.89537 R20 2.84879 0.00002 0.00007 -0.00000 0.00006 2.84885 R21 2.06625 -0.00004 0.00004 -0.00010 -0.00006 2.06620 R22 2.06290 0.00000 -0.00001 0.00003 0.00003 2.06292 R23 2.05797 -0.00003 0.00002 -0.00009 -0.00007 2.05790 R24 2.63393 0.00008 0.00001 0.00017 0.00018 2.63411 R25 2.63586 0.00002 -0.00008 0.00007 -0.00002 2.63584 R26 2.06083 -0.00000 -0.00003 -0.00000 -0.00003 2.06080 R27 2.06468 -0.00001 0.00003 -0.00004 -0.00002 2.06466 R28 2.06451 -0.00001 0.00001 -0.00004 -0.00003 2.06448 R29 2.61524 -0.00004 0.00003 -0.00011 -0.00009 2.61515 R30 2.62807 -0.00000 0.00006 -0.00005 0.00002 2.62809 R31 2.04651 0.00001 0.00000 0.00001 0.00002 2.04653 R32 2.58430 -0.00001 0.00002 -0.00004 -0.00002 2.58428 R33 2.78865 0.00004 -0.00002 0.00012 0.00010 2.78876 R34 2.61897 0.00005 -0.00002 0.00012 0.00010 2.61907 R35 2.04548 0.00001 -0.00001 0.00004 0.00003 2.04551 R36 2.61722 0.00000 -0.00005 0.00001 -0.00004 2.61718 R37 2.04675 0.00001 -0.00002 0.00005 0.00003 2.04678 R38 2.04153 -0.00000 0.00001 0.00001 0.00002 2.04154 R39 2.04067 0.00001 -0.00001 0.00003 0.00002 2.04069 R40 2.64663 0.00002 -0.00001 0.00000 -0.00001 2.64662 R41 2.64595 0.00011 -0.00007 0.00026 0.00020 2.64614 R42 2.04169 -0.00000 0.00002 -0.00001 0.00001 2.04170 R43 2.61830 -0.00005 0.00001 -0.00012 -0.00011 2.61819 R44 2.04892 0.00000 0.00002 0.00002 0.00004 2.04897 R45 2.61914 -0.00006 0.00005 -0.00014 -0.00010 2.61904 R46 2.04747 -0.00002 0.00002 -0.00007 -0.00005 2.04742 R47 2.64532 0.00007 -0.00003 0.00016 0.00013 2.64545 R48 2.04837 0.00001 -0.00000 0.00004 0.00004 2.04841 R49 2.64428 0.00002 -0.00002 0.00004 0.00001 2.64429 R50 2.04853 0.00002 -0.00001 0.00007 0.00006 2.04860 R51 2.71219 -0.00004 0.00004 -0.00008 -0.00004 2.71214 A1 1.56198 0.00001 0.00008 -0.00002 0.00006 1.56204 A2 1.87525 -0.00003 -0.00001 -0.00012 -0.00013 1.87511 A3 2.09730 -0.00001 0.00014 -0.00010 0.00004 2.09734 A4 1.91095 0.00003 -0.00004 0.00014 0.00010 1.91105 A5 2.26770 -0.00002 -0.00006 0.00001 -0.00005 2.26764 A6 1.95229 0.00002 -0.00002 0.00015 0.00012 1.95241 A7 1.79221 -0.00002 0.00017 -0.00013 0.00004 1.79225 A8 1.79112 0.00004 0.00018 0.00015 0.00033 1.79145 A9 1.87555 0.00001 0.00011 -0.00013 -0.00002 1.87553 A10 1.90178 -0.00002 0.00004 -0.00039 -0.00035 1.90143 A11 1.92930 -0.00002 0.00003 -0.00017 -0.00015 1.92916 A12 1.92499 0.00001 0.00015 0.00003 0.00018 1.92517 A13 1.91083 -0.00000 -0.00013 0.00029 0.00017 1.91100 A14 1.92093 0.00003 -0.00019 0.00036 0.00017 1.92110 A15 1.94507 -0.00001 -0.00004 -0.00001 -0.00004 1.94503 A16 1.96072 0.00001 0.00023 -0.00020 0.00002 1.96074 A17 1.85617 0.00000 0.00003 -0.00000 0.00003 1.85619 A18 1.92592 0.00000 0.00007 -0.00002 0.00005 1.92597 A19 1.89794 0.00000 -0.00020 0.00027 0.00007 1.89801 A20 1.87433 -0.00000 -0.00010 -0.00002 -0.00013 1.87421 A21 1.93215 -0.00004 0.00007 -0.00026 -0.00019 1.93196 A22 1.89656 0.00001 0.00004 0.00009 0.00012 1.89669 A23 1.87818 0.00001 -0.00015 0.00005 -0.00010 1.87808 A24 1.90034 0.00001 0.00006 -0.00001 0.00005 1.90038 A25 1.94877 0.00002 -0.00003 0.00008 0.00005 1.94881 A26 1.90705 -0.00001 0.00001 0.00006 0.00007 1.90712 A27 2.14454 0.00008 -0.00026 0.00042 0.00016 2.14470 A28 2.10715 -0.00006 0.00016 -0.00031 -0.00015 2.10700 A29 2.03148 -0.00002 0.00009 -0.00011 -0.00001 2.03146 A30 1.92582 0.00001 0.00003 -0.00010 -0.00007 1.92574 A31 1.92861 -0.00000 -0.00003 0.00004 0.00002 1.92863 A32 1.91852 -0.00001 0.00002 -0.00002 -0.00000 1.91852 A33 1.90014 -0.00000 -0.00002 0.00006 0.00003 1.90018 A34 1.89791 0.00000 -0.00001 0.00004 0.00004 1.89795 A35 1.89218 0.00000 0.00000 -0.00001 -0.00001 1.89217 A36 1.98580 -0.00002 -0.00001 -0.00009 -0.00010 1.98570 A37 2.11325 0.00004 -0.00002 0.00020 0.00018 2.11343 A38 2.18410 -0.00002 0.00004 -0.00012 -0.00008 2.18402 A39 2.08210 0.00005 -0.00006 0.00024 0.00017 2.08228 A40 2.04246 -0.00004 0.00014 -0.00026 -0.00012 2.04235 A41 2.15860 -0.00001 -0.00007 0.00002 -0.00006 2.15854 A42 2.13252 0.00001 -0.00004 0.00008 0.00004 2.13256 A43 2.06031 -0.00003 0.00012 -0.00027 -0.00015 2.06016 A44 2.09033 0.00001 -0.00008 0.00020 0.00011 2.09044 A45 2.00363 -0.00000 0.00003 -0.00004 -0.00001 2.00363 A46 2.07361 0.00005 0.00002 0.00016 0.00018 2.07379 A47 2.20586 -0.00005 -0.00005 -0.00013 -0.00018 2.20569 A48 2.04647 0.00001 -0.00002 0.00007 0.00006 2.04653 A49 2.11159 0.00000 -0.00002 0.00007 0.00005 2.11164 A50 2.12512 -0.00001 0.00004 -0.00014 -0.00011 2.12501 A51 2.06630 -0.00000 -0.00004 0.00003 -0.00001 2.06629 A52 2.11997 0.00001 -0.00004 0.00009 0.00006 2.12003 A53 2.09692 -0.00000 0.00008 -0.00013 -0.00005 2.09687 A54 1.92768 -0.00004 -0.00008 -0.00018 -0.00026 1.92742 A55 2.14141 0.00002 0.00013 0.00006 0.00019 2.14160 A56 2.21406 0.00002 -0.00005 0.00012 0.00007 2.21414 A57 1.92105 -0.00001 -0.00008 -0.00000 -0.00008 1.92097 A58 2.11043 0.00002 0.00001 0.00022 0.00023 2.11066 A59 2.25161 -0.00002 0.00007 -0.00021 -0.00015 2.25146 A60 2.06827 -0.00000 -0.00006 0.00003 -0.00003 2.06824 A61 2.08393 0.00000 -0.00002 0.00006 0.00005 2.08397 A62 2.13099 0.00000 0.00008 -0.00009 -0.00001 2.13098 A63 2.12122 -0.00006 0.00001 -0.00023 -0.00022 2.12100 A64 2.08471 0.00004 0.00002 0.00009 0.00011 2.08482 A65 2.07725 0.00002 -0.00003 0.00014 0.00011 2.07736 A66 2.00268 -0.00001 -0.00022 0.00001 -0.00022 2.00246 A67 2.12373 -0.00001 0.00011 -0.00007 0.00004 2.12377 A68 2.15676 0.00001 0.00011 0.00007 0.00018 2.15694 A69 2.10739 -0.00002 0.00001 -0.00008 -0.00007 2.10732 A70 2.10195 0.00000 -0.00001 -0.00003 -0.00004 2.10191 A71 2.07377 0.00001 -0.00000 0.00012 0.00011 2.07389 A72 2.10762 -0.00001 0.00002 -0.00010 -0.00008 2.10754 A73 2.07769 0.00001 0.00003 -0.00001 0.00002 2.07772 A74 2.09787 -0.00000 -0.00005 0.00010 0.00006 2.09793 A75 2.08859 -0.00001 0.00002 -0.00003 -0.00000 2.08859 A76 2.09898 -0.00000 -0.00002 0.00002 0.00000 2.09898 A77 2.09559 0.00001 -0.00000 0.00001 0.00000 2.09559 A78 2.08838 -0.00002 0.00002 -0.00004 -0.00002 2.08836 A79 2.09983 0.00000 -0.00002 0.00003 0.00001 2.09983 A80 2.09497 0.00002 0.00001 0.00001 0.00001 2.09499 A81 2.09710 0.00004 -0.00004 0.00010 0.00006 2.09716 A82 2.09261 -0.00001 0.00003 -0.00003 0.00000 2.09261 A83 2.09347 -0.00003 0.00001 -0.00007 -0.00007 2.09341 A84 3.14225 -0.00006 0.00026 -0.00369 -0.00343 3.13883 A85 3.14114 -0.00001 0.00002 -0.00034 -0.00031 3.14083 D1 0.00683 0.00000 -0.00003 0.00024 0.00021 0.00704 D2 3.13899 0.00000 -0.00014 0.00023 0.00009 3.13908 D3 -0.00506 -0.00001 0.00020 -0.00055 -0.00035 -0.00541 D4 3.12309 -0.00000 -0.00006 -0.00010 -0.00015 3.12294 D5 -2.84092 -0.00002 -0.00124 -0.00006 -0.00130 -2.84223 D6 -0.75512 -0.00002 -0.00098 -0.00032 -0.00130 -0.75641 D7 1.35796 -0.00001 -0.00117 -0.00023 -0.00141 1.35656 D8 3.03507 0.00002 0.00004 0.00113 0.00117 3.03624 D9 0.01004 0.00001 -0.00027 0.00075 0.00047 0.01052 D10 -1.02976 0.00000 0.00066 0.00068 0.00134 -1.02842 D11 1.05637 0.00000 0.00080 0.00056 0.00136 1.05773 D12 3.11943 0.00001 0.00076 0.00070 0.00146 3.12089 D13 1.96837 0.00002 0.00105 0.00115 0.00221 1.97058 D14 -2.22869 0.00002 0.00119 0.00103 0.00223 -2.22646 D15 -0.16562 0.00002 0.00115 0.00118 0.00233 -0.16329 D16 -0.01622 -0.00001 0.00031 -0.00089 -0.00058 -0.01681 D17 3.13232 -0.00000 0.00016 -0.00032 -0.00015 3.13217 D18 -3.02631 -0.00002 -0.00006 -0.00131 -0.00138 -3.02769 D19 0.12223 -0.00001 -0.00021 -0.00074 -0.00095 0.12128 D20 -0.00652 0.00000 -0.00015 0.00014 -0.00000 -0.00652 D21 -3.13823 0.00001 -0.00004 0.00015 0.00012 -3.13812 D22 0.00250 -0.00001 0.00031 -0.00060 -0.00028 0.00222 D23 -3.12694 -0.00000 0.00011 -0.00003 0.00009 -3.12686 D24 -0.00090 -0.00000 0.00016 -0.00038 -0.00022 -0.00112 D25 3.13520 0.00000 0.00007 -0.00007 0.00000 3.13520 D26 0.01449 0.00001 -0.00019 0.00061 0.00041 0.01490 D27 -3.13441 0.00000 -0.00004 0.00000 -0.00004 -3.13445 D28 -0.00841 -0.00001 0.00002 -0.00013 -0.00011 -0.00852 D29 3.13879 -0.00001 0.00011 -0.00045 -0.00034 3.13845 D30 -0.92053 -0.00001 -0.00085 -0.00001 -0.00086 -0.92139 D31 1.25107 -0.00001 -0.00062 -0.00019 -0.00081 1.25026 D32 -2.98632 -0.00001 -0.00061 -0.00033 -0.00094 -2.98726 D33 -2.99145 0.00001 -0.00105 0.00052 -0.00052 -2.99198 D34 -0.81986 0.00001 -0.00081 0.00034 -0.00048 -0.82033 D35 1.22594 0.00001 -0.00080 0.00020 -0.00060 1.22534 D36 1.17554 -0.00003 -0.00083 -0.00013 -0.00096 1.17458 D37 -2.93605 -0.00003 -0.00060 -0.00031 -0.00091 -2.93696 D38 -0.89025 -0.00003 -0.00058 -0.00045 -0.00103 -0.89129 D39 1.22978 -0.00000 0.00002 0.00022 0.00024 1.23001 D40 -0.85408 -0.00000 -0.00011 0.00028 0.00017 -0.85391 D41 -2.96122 -0.00001 -0.00014 0.00016 0.00002 -2.96120 D42 -2.99858 -0.00000 0.00026 -0.00016 0.00010 -2.99848 D43 1.20074 -0.00000 0.00013 -0.00010 0.00004 1.20078 D44 -0.90640 -0.00001 0.00010 -0.00022 -0.00012 -0.90651 D45 -0.88841 0.00002 0.00008 0.00045 0.00054 -0.88788 D46 -2.97227 0.00002 -0.00005 0.00052 0.00047 -2.97180 D47 1.20377 0.00001 -0.00008 0.00040 0.00032 1.20409 D48 -3.07214 0.00001 -0.00082 0.00048 -0.00034 -3.07247 D49 0.06313 0.00000 -0.00071 -0.00004 -0.00075 0.06238 D50 1.14818 0.00001 -0.00089 0.00057 -0.00032 1.14786 D51 -1.99974 0.00000 -0.00078 0.00005 -0.00073 -2.00048 D52 -0.97047 -0.00002 -0.00088 0.00012 -0.00076 -0.97123 D53 2.16480 -0.00002 -0.00077 -0.00040 -0.00117 2.16362 D54 1.11763 0.00001 0.00019 0.00055 0.00074 1.11838 D55 -0.98473 0.00000 0.00022 0.00052 0.00074 -0.98399 D56 -3.07247 0.00001 0.00022 0.00053 0.00074 -3.07173 D57 -1.07340 0.00000 -0.00013 0.00084 0.00071 -1.07269 D58 3.10743 -0.00000 -0.00010 0.00080 0.00070 3.10813 D59 1.01969 0.00000 -0.00010 0.00081 0.00071 1.02039 D60 -3.12499 0.00000 0.00008 0.00071 0.00079 -3.12420 D61 1.05583 0.00000 0.00011 0.00068 0.00079 1.05662 D62 -1.03191 0.00000 0.00011 0.00068 0.00079 -1.03112 D63 1.92788 0.00001 0.00009 0.00084 0.00093 1.92881 D64 -1.22427 0.00001 -0.00003 0.00083 0.00080 -1.22346 D65 -2.17316 0.00000 0.00026 0.00067 0.00093 -2.17223 D66 0.95788 0.00000 0.00014 0.00066 0.00080 0.95868 D67 -0.10706 0.00001 -0.00000 0.00097 0.00097 -0.10609 D68 3.02398 0.00001 -0.00012 0.00096 0.00084 3.02482 D69 -0.00437 -0.00000 -0.00023 -0.00000 -0.00023 -0.00460 D70 3.13098 -0.00000 -0.00004 -0.00025 -0.00029 3.13069 D71 -3.13989 0.00000 -0.00033 0.00049 0.00017 -3.13973 D72 -0.00454 0.00000 -0.00014 0.00025 0.00011 -0.00443 D73 -3.13280 0.00000 0.00004 0.00012 0.00016 -3.13263 D74 0.01627 -0.00000 0.00006 0.00009 0.00015 0.01642 D75 0.00286 -0.00000 0.00013 -0.00036 -0.00022 0.00264 D76 -3.13126 -0.00001 0.00016 -0.00040 -0.00024 -3.13150 D77 3.13832 -0.00000 0.00023 -0.00026 -0.00003 3.13829 D78 -0.00172 -0.00000 0.00017 -0.00020 -0.00003 -0.00175 D79 0.00284 0.00000 0.00005 -0.00002 0.00003 0.00286 D80 -3.13720 0.00000 -0.00002 0.00003 0.00002 -3.13718 D81 0.00034 0.00000 -0.00004 0.00024 0.00020 0.00053 D82 -3.14083 0.00000 -0.00006 0.00008 0.00002 -3.14080 D83 3.13433 0.00001 -0.00006 0.00027 0.00021 3.13454 D84 -0.00683 0.00000 -0.00008 0.00011 0.00004 -0.00679 D85 0.00265 0.00001 -0.00033 0.00077 0.00043 0.00308 D86 -3.12411 0.00000 -0.00005 0.00026 0.00021 -3.12390 D87 3.13102 0.00000 -0.00011 0.00015 0.00004 3.13106 D88 0.00426 -0.00000 0.00017 -0.00036 -0.00019 0.00407 D89 -2.93510 0.00001 0.00071 0.00069 0.00140 -2.93370 D90 0.20795 0.00001 0.00077 0.00100 0.00177 0.20972 D91 0.22019 0.00002 0.00048 0.00134 0.00182 0.22200 D92 -2.91994 0.00002 0.00054 0.00164 0.00218 -2.91776 D93 -3.14125 0.00000 0.00006 0.00004 0.00010 -3.14115 D94 0.00069 -0.00000 0.00006 -0.00011 -0.00006 0.00064 D95 -0.00123 0.00000 0.00013 -0.00002 0.00011 -0.00112 D96 3.14072 -0.00000 0.00012 -0.00017 -0.00005 3.14067 D97 3.13974 -0.00000 -0.00007 -0.00014 -0.00021 3.13953 D98 -0.00221 -0.00000 -0.00006 0.00001 -0.00005 -0.00226 D99 -0.00228 0.00000 -0.00005 0.00001 -0.00004 -0.00231 D100 3.13896 0.00000 -0.00004 0.00017 0.00012 3.13908 D101 -3.13119 0.00000 0.00006 0.00033 0.00039 -3.13080 D102 0.02317 0.00000 0.00006 0.00033 0.00039 0.02356 D103 0.00895 0.00000 -0.00001 0.00003 0.00002 0.00897 D104 -3.11988 0.00000 0.00000 0.00003 0.00003 -3.11985 D105 3.13326 -0.00000 -0.00006 -0.00031 -0.00037 3.13289 D106 -0.00581 -0.00000 -0.00004 -0.00029 -0.00033 -0.00614 D107 -0.00691 -0.00000 0.00001 -0.00002 -0.00001 -0.00692 D108 3.13721 0.00000 0.00002 -0.00000 0.00002 3.13724 D109 -0.00502 -0.00000 0.00000 0.00002 0.00002 -0.00501 D110 -3.14013 -0.00000 -0.00001 -0.00003 -0.00004 -3.14018 D111 3.12401 0.00000 -0.00001 0.00002 0.00001 3.12402 D112 -0.01110 -0.00000 -0.00002 -0.00003 -0.00005 -0.01115 D113 0.00098 -0.00000 -0.00000 -0.00003 -0.00003 0.00094 D114 -3.13871 0.00000 0.00002 0.00010 0.00012 -3.13860 D115 3.14001 -0.00000 -0.00002 -0.00005 -0.00007 3.13994 D116 0.00032 0.00000 0.00000 0.00008 0.00008 0.00040 D117 -0.00105 -0.00000 0.00000 -0.00007 -0.00007 -0.00111 D118 -3.13978 -0.00000 0.00000 -0.00019 -0.00019 -3.13997 D119 3.13408 -0.00000 0.00001 -0.00002 -0.00000 3.13407 D120 -0.00466 -0.00000 0.00001 -0.00014 -0.00013 -0.00479 D121 0.00306 0.00000 -0.00000 0.00008 0.00007 0.00313 D122 -3.14139 0.00000 -0.00000 0.00020 0.00020 -3.14120 D123 -3.14043 -0.00000 -0.00002 -0.00005 -0.00008 -3.14051 D124 -0.00170 0.00000 -0.00002 0.00007 0.00005 -0.00165 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008890 0.000006 NO RMS Displacement 0.001824 0.000004 NO Predicted change in Energy=-5.116546D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763471 -1.700832 2.595938 2 9 0 -3.549973 -1.004274 1.765506 3 9 0 -6.991538 -0.955336 -1.400560 4 8 0 -0.814936 0.238728 -1.263980 5 7 0 -2.120279 2.018863 0.703309 6 7 0 1.556207 -1.052487 0.249733 7 7 0 -1.849385 2.726646 -0.418175 8 7 0 -3.661959 3.569558 0.624692 9 7 0 8.635429 0.986104 -1.670441 10 6 0 -1.514335 -0.221668 -0.133592 11 6 0 -0.878339 -1.580354 0.288423 12 6 0 -1.367977 0.817293 1.005928 13 6 0 -2.998776 -0.432339 -0.467406 14 6 0 -0.818226 -2.560054 -0.888054 15 6 0 0.489849 -1.408016 0.897573 16 6 0 -3.943094 -0.807900 0.486643 17 6 0 -3.470766 -0.243916 -1.766355 18 6 0 2.659478 -0.983916 1.074664 19 6 0 -5.286082 -0.990047 0.206779 20 6 0 -4.809807 -0.415967 -2.100242 21 6 0 -3.206894 2.527103 1.301518 22 6 0 2.417891 -1.299838 2.383096 23 6 0 -5.695157 -0.786152 -1.101635 24 6 0 3.954625 -0.574310 0.497911 25 6 0 -2.800910 3.644225 -0.419340 26 6 0 5.151855 -0.718700 1.210145 27 6 0 3.992199 -0.026107 -0.790051 28 6 0 6.357315 -0.316924 0.657862 29 6 0 5.192322 0.377172 -1.353875 30 6 0 6.380542 0.234148 -0.628810 31 6 0 7.626753 0.650156 -1.206483 32 1 0 -1.529558 -1.998333 1.060883 33 1 0 -0.313936 1.081733 1.109718 34 1 0 -1.735978 0.428329 1.954182 35 1 0 -0.159914 -2.175834 -1.667959 36 1 0 -1.814361 -2.712905 -1.310030 37 1 0 -0.435082 -3.525454 -0.549365 38 1 0 -1.012435 1.185747 -1.363091 39 1 0 -2.757924 0.038979 -2.530987 40 1 0 -5.983019 -1.278509 0.983140 41 1 0 -5.163610 -0.267228 -3.113073 42 1 0 -3.617165 2.116854 2.212839 43 1 0 3.102664 -1.307062 3.218073 44 1 0 -2.868313 4.390826 -1.197384 45 1 0 5.151718 -1.158917 2.201025 46 1 0 3.066719 0.081968 -1.342919 47 1 0 7.279514 -0.433485 1.215495 48 1 0 5.212774 0.803246 -2.350495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447540 0.000000 3 F 8.756022 4.676616 0.000000 4 O 4.599155 4.266528 6.292444 0.000000 5 N 5.072887 3.508795 6.082868 2.956861 0.000000 6 N 2.559973 5.326628 8.706139 3.095300 4.812013 7 N 5.959400 4.645452 6.400298 2.824041 1.353538 8 N 7.158718 4.715287 5.971802 4.771483 2.188062 9 N 9.348227 12.816059 15.749417 9.488582 11.062845 10 C 3.850540 2.891862 5.669500 1.406734 2.467296 11 C 2.834551 3.106649 6.372952 2.392286 3.830000 12 C 3.662261 2.942137 6.368504 2.406880 1.449588 13 C 5.014743 2.369984 4.133576 2.419507 2.854947 14 C 3.921509 4.113913 6.399029 2.823918 5.019388 15 C 1.745008 4.151684 7.839483 3.014389 4.312077 16 C 5.234329 1.352256 3.588354 3.734365 3.370488 17 C 6.251477 3.613648 3.610507 2.745680 3.611540 18 C 2.534381 6.247797 9.963416 4.362988 5.656912 19 C 6.542965 2.333218 2.343784 4.864583 4.395724 20 C 7.400433 4.108198 2.353810 4.133637 4.584960 21 C 5.942622 3.578213 5.809659 4.188067 1.340483 22 C 1.715576 6.007010 10.147516 5.110726 5.867746 23 C 7.498170 3.587462 1.341113 4.989317 4.889343 24 C 3.981738 7.623035 11.116108 5.149175 6.608418 25 C 7.096925 5.190683 6.299216 4.031739 2.089355 26 C 4.705627 8.724207 12.423115 6.529974 7.786852 27 C 4.969337 8.023219 11.039867 4.837695 6.616223 28 C 6.079673 9.992681 13.521707 7.446033 8.793609 29 C 6.287594 9.384383 12.256598 6.009525 7.771826 30 C 6.759781 10.289877 13.447044 7.223459 8.787702 31 C 8.190860 11.682854 14.707471 8.451905 10.026230 32 H 2.775407 2.359390 6.081099 3.304560 4.076109 33 H 3.333515 3.905563 7.418997 2.568288 2.075152 34 H 3.345508 2.319166 6.386685 3.352735 2.059652 35 H 4.388517 4.965253 6.944941 2.534238 5.202059 36 H 4.788121 3.923097 5.468126 3.116585 5.151382 37 H 3.828669 4.627907 7.093459 3.850198 5.928619 38 H 5.211534 4.585129 6.351009 0.972458 2.488254 39 H 6.458523 4.491722 4.493331 2.328177 3.845413 40 H 6.949432 2.570411 2.608367 5.836149 5.086426 41 H 8.353342 5.191107 2.597599 4.752484 5.390069 42 H 5.823355 3.153738 5.820773 4.844390 2.128133 43 H 2.452331 6.816099 11.106232 6.150272 6.683183 44 H 8.042851 6.192776 6.754533 4.632571 3.130240 45 H 4.439182 8.713955 12.667735 7.039931 8.076099 46 H 4.898767 7.390726 10.111768 3.885621 5.902843 47 H 6.780163 10.858458 14.518230 8.492337 9.727921 48 H 7.108721 9.848570 12.366901 6.150812 8.035988 6 7 8 9 10 6 N 0.000000 7 N 5.130887 0.000000 8 N 6.980913 2.254661 0.000000 9 N 7.613036 10.701822 12.773708 0.000000 10 C 3.203970 2.980907 4.422746 10.336263 0.000000 11 C 2.491416 4.471293 5.863720 10.046673 1.558401 12 C 3.552289 2.430113 3.603146 10.356620 1.548989 13 C 4.652605 3.361950 4.200914 11.781935 1.536027 14 C 3.034015 5.406781 6.924404 10.127140 2.553787 15 C 1.297388 4.929365 6.487544 8.870004 2.547052 16 C 5.509833 4.206582 4.388649 12.887619 2.574341 17 C 5.476208 3.642898 4.505135 12.168900 2.548339 18 C 1.379283 6.027162 7.803664 6.865025 4.411532 19 C 6.842709 5.100516 4.858233 14.185825 3.864238 20 C 6.815693 4.633516 4.962583 13.524974 3.842604 21 C 6.050359 2.199998 1.323590 12.306415 3.532710 22 C 2.314070 6.501487 7.985460 7.766240 4.791510 23 C 7.381016 5.253268 5.107476 14.450956 4.328397 24 C 2.458182 6.739589 8.671797 5.389486 5.516582 25 C 6.441369 1.321875 1.355354 11.807655 4.084368 26 C 3.736642 7.971148 9.819126 4.831089 6.818413 27 C 2.840540 6.468388 8.574173 4.833140 5.548973 28 C 4.874245 8.818792 10.746706 3.508373 7.911911 29 C 4.223366 7.482058 9.617918 3.510840 6.843021 30 C 5.069662 8.601663 10.655893 2.595178 7.923515 31 C 6.470788 9.732956 11.803014 1.159976 9.245034 32 H 3.327843 4.961383 5.978194 10.940474 2.140920 33 H 2.965115 2.719889 4.199259 9.371743 2.164632 34 H 3.992048 3.305026 3.917176 11.000686 2.197823 35 H 2.807939 5.333909 7.108453 9.346439 2.829753 36 H 4.068240 5.512290 6.828331 11.091018 2.771332 37 H 3.274042 6.411413 7.882280 10.192406 3.500379 38 H 3.769458 1.991914 4.080909 9.654823 1.935043 39 H 5.247421 3.537368 4.820849 11.464994 2.713292 40 H 7.578186 5.923840 5.386980 15.028939 4.725796 41 H 7.555199 5.216306 5.562983 13.930740 4.711326 42 H 6.376699 3.227867 2.152804 12.902888 3.923814 43 H 3.356692 7.349550 8.733107 7.730955 5.807616 44 H 7.162415 2.101161 2.150422 12.006332 4.923415 45 H 4.092257 8.424562 10.125423 5.632549 7.124965 46 H 2.470865 5.658405 7.830063 5.651130 4.747707 47 H 5.837132 9.797556 11.665729 3.490324 8.899252 48 H 4.855453 7.570167 9.760385 3.494350 7.156752 11 12 13 14 15 11 C 0.000000 12 C 2.550151 0.000000 13 C 2.526948 2.528201 0.000000 14 C 1.532164 3.910993 3.075535 0.000000 15 C 1.507549 2.900907 3.871126 2.495339 0.000000 16 C 3.166812 3.089035 1.393913 3.837269 4.492214 17 C 3.567752 3.637779 1.394828 3.629309 4.913056 18 C 3.672882 4.412422 5.890505 4.293122 2.217772 19 C 4.447846 4.388242 2.448946 4.860589 5.832091 20 C 4.745309 4.797439 2.438495 4.690334 6.169069 21 C 4.829051 2.528328 3.454085 6.031511 5.414263 22 C 3.915543 4.551003 6.182086 4.770851 2.436355 23 C 5.075899 5.073198 2.792472 5.193920 6.529766 24 C 4.941007 5.524919 7.021522 5.352027 3.586010 25 C 5.611901 3.475088 4.081647 6.530223 6.171588 26 C 6.160784 6.701432 8.326402 6.590516 4.723045 27 C 5.225029 5.715623 7.010196 5.437893 4.126039 28 C 7.354416 7.815864 9.424223 7.675277 5.972863 29 C 6.586499 6.985692 8.278600 6.706040 5.510822 30 C 7.538242 7.940527 9.404353 7.726385 6.302921 31 C 8.918885 9.264333 10.706068 9.040161 7.720008 32 H 1.093384 2.820793 2.635641 2.149391 2.110249 33 H 2.842496 1.091651 3.462383 4.184258 2.624867 34 H 2.746836 1.088992 2.863477 4.225046 3.072929 35 H 2.167524 4.191407 3.541220 1.090528 2.755665 36 H 2.171143 4.245611 2.704410 1.092572 3.447554 37 H 2.163742 4.706238 4.018283 1.092477 2.726292 38 H 3.224406 2.423720 2.714038 3.780794 3.754340 39 H 3.755549 3.879110 2.130379 3.635468 4.939317 40 H 5.160572 5.068680 3.424295 5.640817 6.474729 41 H 5.626546 5.705189 3.422473 5.393526 7.024833 42 H 4.987373 2.864322 3.750267 6.270811 5.569758 43 H 4.950345 5.421540 7.181605 5.814090 3.495956 44 H 6.467040 4.458221 4.879837 7.253502 7.020874 45 H 6.340129 6.916652 8.606915 6.866281 4.847066 46 H 4.581274 5.071914 6.149899 4.720167 3.725602 47 H 8.290075 8.739992 10.415153 8.632532 6.866610 48 H 7.053163 7.387290 8.514825 7.058576 6.143749 16 17 18 19 20 16 C 0.000000 17 C 2.370057 0.000000 18 C 6.631041 6.796976 0.000000 19 C 1.383878 2.783045 7.992822 0.000000 20 C 2.756225 1.390724 8.135897 2.424613 0.000000 21 C 3.511162 4.142465 6.840544 4.229872 4.775244 22 C 6.655874 7.280741 1.367540 8.011462 8.551092 23 C 2.364915 2.384069 8.635700 1.385951 1.384954 24 C 7.901181 7.769974 1.475747 9.254635 9.142798 25 C 4.684743 4.169029 7.312152 5.295714 4.831797 26 C 9.124117 9.134253 2.510107 10.489562 10.501668 27 C 8.075272 7.529705 2.484090 9.381330 8.907520 28 C 10.313525 10.122912 3.780555 11.671558 11.503111 29 C 9.394026 8.695113 3.763729 10.681848 10.061249 30 C 10.435878 9.928284 4.269873 11.760399 11.305383 31 C 11.783631 11.147545 5.705054 13.093086 12.514130 32 H 2.751733 3.852212 4.310135 3.982161 4.822513 33 H 4.138807 4.471545 3.620680 5.461667 5.723618 34 H 2.924602 4.159784 4.699789 4.203386 5.157482 35 H 4.563552 3.834545 4.109942 5.585547 4.990542 36 H 3.374697 3.007959 5.356436 4.161947 3.856560 37 H 4.556814 4.633026 4.321248 5.525599 5.586801 38 H 3.998113 2.872273 4.912538 5.046051 4.186755 39 H 3.350810 1.082976 6.587509 3.865985 2.145401 40 H 2.151575 3.865426 8.648001 1.082436 3.409934 41 H 3.839264 2.163311 8.902331 3.399836 1.083110 42 H 3.411769 4.629109 7.092705 4.057388 5.142008 43 H 7.573148 8.317739 2.212473 8.918489 9.575266 44 H 5.569368 4.708239 8.037819 6.063916 5.262111 45 H 9.261637 9.535437 2.740542 10.627944 10.875884 46 H 7.299085 6.559284 2.673324 8.562714 7.928502 47 H 11.252482 11.157773 4.654841 12.618300 12.535793 48 H 9.719829 8.765937 4.630873 10.953609 10.099567 21 22 23 24 25 21 C 0.000000 22 C 6.888649 0.000000 23 C 4.790015 8.844702 0.000000 24 C 7.845502 2.538084 9.783748 0.000000 25 C 2.091444 7.715782 5.335769 8.017147 0.000000 26 C 8.967289 3.031187 11.090832 1.400531 9.216117 27 C 7.919627 3.764266 9.722120 1.400280 7.730142 28 C 9.998844 4.411532 12.189261 2.421724 10.036142 29 C 9.067532 4.947200 10.952358 2.422049 8.685548 30 C 10.045036 5.208387 12.127946 2.794311 9.796507 31 C 11.277452 6.619653 13.399525 4.229515 10.877509 32 H 4.832280 4.221196 4.847481 5.693949 5.970415 33 H 3.239612 3.841386 6.110369 4.619243 3.884511 34 H 2.644696 4.519419 5.146657 5.958941 4.136384 35 H 6.341884 4.880931 5.735055 4.917856 6.512066 36 H 6.018057 5.792055 4.337785 6.412756 6.494591 37 H 6.909570 4.657483 5.956271 5.392177 7.551049 38 H 3.703381 5.655014 5.087694 5.588632 3.183304 39 H 4.591343 7.261522 3.369158 7.389767 4.178361 40 H 4.721325 8.516785 2.161380 9.974373 6.027112 41 H 5.579035 9.420898 2.144227 9.812019 5.304528 42 H 1.080339 6.937194 4.871471 8.216772 3.150794 43 H 7.627878 1.079885 9.814931 2.943136 8.520458 44 H 3.135700 8.552628 5.899264 8.606921 1.080420 45 H 9.179447 2.743505 11.344655 2.162266 9.653019 46 H 7.233944 4.026606 8.808082 2.146563 6.926163 47 H 10.896662 5.074371 13.184671 3.404357 10.996152 48 H 9.338078 5.885680 11.093638 3.404999 8.718925 26 27 28 29 30 26 C 0.000000 27 C 2.413560 0.000000 28 C 1.385487 2.788333 0.000000 29 C 2.788687 1.385939 2.426122 0.000000 30 C 2.408184 2.407886 1.399910 1.399300 0.000000 31 C 3.720078 3.720313 2.454079 2.454119 1.435204 32 H 6.804486 6.148613 8.074177 7.527135 8.390991 33 H 5.755564 4.835208 6.831252 6.073267 6.968279 34 H 7.022215 6.367836 8.230263 7.677708 8.519827 35 H 6.214629 4.757320 7.165142 5.938259 7.047369 36 H 7.671787 6.419143 8.740115 7.657944 8.735308 37 H 6.495199 5.648378 7.608463 6.895317 7.784192 38 H 6.946001 5.181054 7.788163 6.257226 7.490047 39 H 8.782639 6.971316 9.663488 8.044027 9.336376 40 H 11.151249 10.208707 12.382015 11.536515 12.559624 41 H 11.193876 9.448990 12.122464 10.524037 11.819068 42 H 9.270462 8.456480 10.384194 9.662039 10.562845 43 H 2.928674 4.300834 4.257676 5.301511 5.283779 44 H 9.809514 8.169569 10.522218 9.005984 10.155913 45 H 1.084266 3.402099 2.131612 3.872794 3.385056 46 H 3.392197 1.083447 3.871726 2.146032 3.393307 47 H 2.146697 3.872288 1.083971 3.408108 2.157625 48 H 3.872750 2.147701 3.408074 1.084071 2.156792 31 32 33 34 35 31 C 0.000000 32 H 9.797627 0.000000 33 H 8.282849 3.311635 0.000000 34 H 9.884318 2.594086 1.778274 0.000000 35 H 8.296467 3.058433 4.283802 4.731337 0.000000 36 H 10.022751 2.492581 4.744021 4.530848 1.775881 37 H 9.102786 2.474445 4.898306 4.857209 1.774385 38 H 8.657191 4.035026 2.571673 3.478721 3.481374 39 H 10.486628 4.308254 4.507232 4.616569 3.521345 40 H 13.919055 4.511929 6.142090 4.679058 6.460811 41 H 12.964184 5.798704 6.570464 6.157073 5.546901 42 H 11.843507 4.756034 3.633135 2.541040 6.740946 43 H 6.623804 5.156433 4.671687 5.293529 5.939064 44 H 11.141773 6.907488 4.774689 5.188057 7.118841 45 H 4.583629 6.829641 6.007065 7.072526 6.649555 46 H 4.597322 5.588531 4.294623 5.835815 3.951516 47 H 2.675973 8.948319 7.743873 9.086665 8.166712 48 H 2.675723 8.058871 6.526497 8.182662 6.181145 36 37 38 39 40 36 H 0.000000 37 H 1.772360 0.000000 38 H 3.980626 4.815693 0.000000 39 H 3.154981 4.693357 2.392862 0.000000 40 H 4.969289 6.178749 6.023626 4.948344 0.000000 41 H 4.522142 6.288689 4.733480 2.493975 4.298033 42 H 6.243979 7.042092 4.520935 5.249737 4.317165 43 H 6.830611 5.624099 6.643432 8.319255 9.356568 44 H 7.182374 8.307107 3.707327 4.552939 6.826231 45 H 7.954158 6.661641 7.496475 9.294585 11.201781 46 H 5.624707 5.089777 4.225900 5.944730 9.442415 47 H 9.709408 8.496470 8.833314 10.724249 13.291458 48 H 7.926318 7.340299 6.314626 8.009289 11.865607 41 42 43 44 45 41 H 0.000000 42 H 6.036612 0.000000 43 H 10.464031 7.608534 0.000000 44 H 5.534954 4.166695 9.360275 0.000000 45 H 11.637900 9.360775 2.292369 10.328104 0.000000 46 H 8.425775 7.839546 4.767950 7.335669 4.294945 47 H 13.175564 11.235504 4.713760 11.492361 2.454596 48 H 10.459292 10.025837 6.317826 8.916522 4.956829 46 47 48 46 H 0.000000 47 H 4.955686 0.000000 48 H 2.478106 4.303162 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834778 0.0626968 0.0596574 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9214776810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8793574447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000107 -0.000043 -0.000091 Rot= 1.000000 -0.000027 0.000025 -0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 2720 1977. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3125 596. Error on total polarization charges = 0.01034 SCF Done: E(RwB97XD) = -1794.99606544 A.U. after 8 cycles NFock= 8 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 0.000003989 0.000007187 0.000030566 2 9 0.000018149 0.000012825 -0.000015836 3 9 0.000007175 -0.000002610 0.000000031 4 8 0.000039175 -0.000040134 -0.000011284 5 7 -0.000039005 -0.000052227 -0.000098078 6 7 0.000014260 0.000012594 -0.000044331 7 7 0.000047386 0.000015497 0.000058833 8 7 -0.000094503 0.000038050 0.000005935 9 7 -0.000015881 0.000039399 -0.000110155 10 6 0.000025228 0.000018622 -0.000031320 11 6 -0.000008990 -0.000017203 0.000011355 12 6 0.000007824 -0.000012556 0.000022520 13 6 -0.000001277 -0.000014854 0.000041556 14 6 -0.000001337 0.000006525 0.000003943 15 6 -0.000001064 -0.000003754 -0.000013614 16 6 -0.000005755 0.000002127 -0.000004489 17 6 -0.000011298 -0.000007454 -0.000012642 18 6 -0.000006867 -0.000011254 -0.000005959 19 6 0.000020737 -0.000005080 0.000016764 20 6 0.000011376 0.000012584 -0.000005507 21 6 0.000066940 0.000098012 0.000010119 22 6 -0.000014597 -0.000009072 -0.000003238 23 6 -0.000023563 0.000008836 -0.000002815 24 6 -0.000015503 0.000024367 0.000002060 25 6 -0.000009842 -0.000059047 0.000056883 26 6 0.000002967 -0.000023029 0.000015405 27 6 -0.000006028 0.000004656 -0.000004420 28 6 0.000061195 0.000006719 0.000009451 29 6 -0.000023894 0.000003839 -0.000011361 30 6 -0.000061643 0.000031520 -0.000111016 31 6 0.000057562 -0.000073514 0.000224966 32 1 -0.000003036 0.000015983 -0.000014511 33 1 -0.000004562 -0.000009393 0.000015916 34 1 -0.000011074 -0.000013023 0.000009782 35 1 0.000003050 0.000002367 -0.000012186 36 1 0.000003544 0.000005434 0.000000889 37 1 -0.000003337 0.000003737 0.000000784 38 1 -0.000012001 0.000010025 0.000003618 39 1 -0.000013594 -0.000003091 -0.000002595 40 1 -0.000003203 -0.000001302 0.000000519 41 1 -0.000000697 0.000003678 -0.000002644 42 1 0.000005262 -0.000010175 -0.000012612 43 1 -0.000000386 -0.000005447 -0.000001981 44 1 0.000000903 -0.000007346 0.000012640 45 1 0.000003323 -0.000000596 -0.000019459 46 1 0.000001273 0.000001554 -0.000000231 47 1 -0.000003500 -0.000003218 -0.000004346 48 1 -0.000004880 -0.000000755 0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224966 RMS 0.000033982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238476 RMS 0.000022802 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= -5.84D-08 DEPred=-5.12D-07 R= 1.14D-01 Trust test= 1.14D-01 RLast= 8.91D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00290 0.00383 0.00502 0.00682 0.00740 Eigenvalues --- 0.00936 0.01078 0.01249 0.01479 0.01575 Eigenvalues --- 0.01612 0.01709 0.01781 0.01799 0.01998 Eigenvalues --- 0.02081 0.02104 0.02153 0.02160 0.02172 Eigenvalues --- 0.02189 0.02191 0.02203 0.02211 0.02213 Eigenvalues --- 0.02219 0.02243 0.02249 0.02277 0.02279 Eigenvalues --- 0.02290 0.02373 0.02427 0.02495 0.02546 Eigenvalues --- 0.02562 0.02679 0.03810 0.04065 0.04912 Eigenvalues --- 0.05022 0.05419 0.05611 0.05682 0.05809 Eigenvalues --- 0.06390 0.06956 0.07558 0.09244 0.12701 Eigenvalues --- 0.14534 0.15823 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16020 0.16039 0.16069 0.16165 0.16924 Eigenvalues --- 0.17467 0.19013 0.19760 0.21868 0.22297 Eigenvalues --- 0.22442 0.22752 0.23207 0.23539 0.24042 Eigenvalues --- 0.24118 0.24331 0.24693 0.24911 0.24970 Eigenvalues --- 0.24999 0.25110 0.25176 0.25405 0.26745 Eigenvalues --- 0.27359 0.28132 0.28672 0.29028 0.29476 Eigenvalues --- 0.30279 0.31630 0.32711 0.33747 0.34497 Eigenvalues --- 0.34524 0.34595 0.34659 0.34922 0.35110 Eigenvalues --- 0.35335 0.35429 0.35488 0.35493 0.35565 Eigenvalues --- 0.35641 0.35702 0.35737 0.35947 0.36038 Eigenvalues --- 0.36430 0.38928 0.40265 0.41951 0.42511 Eigenvalues --- 0.43082 0.43335 0.44863 0.45784 0.46223 Eigenvalues --- 0.46766 0.46885 0.47156 0.47631 0.47711 Eigenvalues --- 0.47886 0.48196 0.48480 0.49517 0.52264 Eigenvalues --- 0.52987 0.53214 0.54847 0.56475 0.60632 Eigenvalues --- 0.62329 0.65558 1.28362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.43514761D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79004 0.73062 -0.25545 -0.18417 -0.13023 RFO-DIIS coefs: 0.04306 0.01502 -0.00889 Iteration 1 RMS(Cart)= 0.00079062 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00002 -0.00009 0.00006 -0.00004 3.29755 R2 3.24197 -0.00002 0.00009 -0.00007 0.00001 3.24198 R3 2.55539 -0.00001 -0.00000 -0.00001 -0.00002 2.55538 R4 2.53434 -0.00001 -0.00001 0.00001 -0.00000 2.53434 R5 2.65834 0.00001 0.00012 -0.00010 0.00001 2.65836 R6 1.83768 0.00001 0.00003 -0.00001 0.00002 1.83770 R7 2.55782 -0.00007 0.00019 -0.00021 -0.00002 2.55780 R8 2.73933 0.00003 0.00004 -0.00002 0.00002 2.73935 R9 2.53315 0.00003 -0.00010 0.00011 0.00000 2.53315 R10 2.45171 0.00002 -0.00003 0.00004 0.00001 2.45172 R11 2.60647 -0.00000 -0.00005 0.00002 -0.00003 2.60643 R12 2.49798 0.00002 -0.00002 0.00003 0.00001 2.49799 R13 2.50122 -0.00000 0.00008 -0.00009 -0.00001 2.50121 R14 2.56125 -0.00001 -0.00006 0.00004 -0.00003 2.56122 R15 2.19204 0.00004 -0.00004 0.00004 -0.00000 2.19203 R16 2.94495 -0.00003 0.00015 -0.00018 -0.00003 2.94492 R17 2.92716 0.00003 0.00001 0.00001 0.00002 2.92718 R18 2.90267 -0.00000 -0.00023 0.00023 0.00000 2.90267 R19 2.89537 -0.00001 -0.00000 0.00000 0.00000 2.89537 R20 2.84885 -0.00002 0.00010 -0.00010 0.00000 2.84886 R21 2.06620 -0.00001 0.00010 -0.00010 0.00000 2.06620 R22 2.06292 -0.00001 -0.00001 0.00001 0.00000 2.06292 R23 2.05790 0.00002 0.00005 -0.00004 0.00001 2.05790 R24 2.63411 -0.00003 -0.00009 0.00011 0.00002 2.63413 R25 2.63584 0.00002 -0.00008 0.00005 -0.00002 2.63582 R26 2.06080 0.00001 -0.00006 0.00006 -0.00000 2.06079 R27 2.06466 -0.00001 0.00004 -0.00004 0.00000 2.06466 R28 2.06448 -0.00000 0.00002 -0.00002 -0.00000 2.06448 R29 2.61515 -0.00001 0.00000 -0.00002 -0.00001 2.61514 R30 2.62809 -0.00000 0.00004 -0.00002 0.00002 2.62810 R31 2.04653 -0.00001 -0.00000 0.00001 0.00000 2.04653 R32 2.58428 0.00001 -0.00001 0.00002 0.00001 2.58429 R33 2.78876 -0.00001 -0.00000 0.00001 0.00000 2.78876 R34 2.61907 0.00002 0.00001 0.00001 0.00002 2.61908 R35 2.04551 0.00000 -0.00001 0.00002 0.00000 2.04551 R36 2.61718 0.00001 -0.00003 0.00001 -0.00002 2.61717 R37 2.04678 0.00000 -0.00001 0.00001 0.00000 2.04678 R38 2.04154 -0.00001 0.00004 -0.00005 -0.00000 2.04154 R39 2.04069 -0.00000 -0.00001 0.00000 -0.00000 2.04069 R40 2.64662 0.00002 -0.00007 0.00007 -0.00000 2.64662 R41 2.64614 0.00000 -0.00005 0.00005 -0.00000 2.64614 R42 2.04170 -0.00001 0.00005 -0.00006 -0.00001 2.04169 R43 2.61819 0.00001 -0.00001 0.00001 -0.00001 2.61818 R44 2.04897 -0.00002 0.00006 -0.00005 0.00000 2.04897 R45 2.61904 -0.00001 0.00003 -0.00003 -0.00000 2.61904 R46 2.04742 -0.00000 0.00002 -0.00002 0.00000 2.04742 R47 2.64545 -0.00000 -0.00004 0.00004 0.00000 2.64545 R48 2.04841 -0.00000 0.00001 -0.00001 0.00000 2.04841 R49 2.64429 0.00003 -0.00005 0.00005 0.00000 2.64430 R50 2.04860 -0.00000 0.00001 -0.00000 0.00000 2.04860 R51 2.71214 -0.00002 0.00007 -0.00007 0.00000 2.71214 A1 1.56204 -0.00001 0.00008 -0.00008 -0.00000 1.56204 A2 1.87511 -0.00001 0.00025 -0.00032 -0.00007 1.87504 A3 2.09734 0.00003 0.00018 -0.00011 0.00007 2.09741 A4 1.91105 -0.00002 -0.00014 0.00013 -0.00001 1.91105 A5 2.26764 -0.00001 0.00001 -0.00001 -0.00000 2.26764 A6 1.95241 -0.00003 0.00011 -0.00013 -0.00002 1.95240 A7 1.79225 -0.00002 0.00045 -0.00048 -0.00003 1.79222 A8 1.79145 -0.00008 0.00057 -0.00061 -0.00004 1.79141 A9 1.87553 -0.00002 0.00041 -0.00044 -0.00003 1.87550 A10 1.90143 0.00004 0.00023 -0.00019 0.00004 1.90147 A11 1.92916 0.00002 0.00009 -0.00002 0.00007 1.92923 A12 1.92517 -0.00001 0.00013 -0.00013 0.00000 1.92517 A13 1.91100 0.00000 -0.00041 0.00035 -0.00005 1.91094 A14 1.92110 -0.00002 -0.00043 0.00040 -0.00003 1.92107 A15 1.94503 0.00001 -0.00007 0.00004 -0.00003 1.94500 A16 1.96074 -0.00001 0.00033 -0.00032 0.00001 1.96075 A17 1.85619 -0.00001 -0.00003 0.00002 -0.00001 1.85618 A18 1.92597 0.00000 0.00010 -0.00008 0.00002 1.92599 A19 1.89801 0.00000 -0.00019 0.00020 0.00001 1.89802 A20 1.87421 0.00001 -0.00017 0.00017 0.00000 1.87421 A21 1.93196 0.00005 0.00017 -0.00011 0.00006 1.93201 A22 1.89669 -0.00001 0.00006 -0.00000 0.00006 1.89674 A23 1.87808 -0.00002 -0.00014 0.00007 -0.00007 1.87801 A24 1.90038 -0.00001 -0.00003 0.00004 0.00001 1.90039 A25 1.94881 -0.00002 -0.00011 0.00007 -0.00005 1.94877 A26 1.90712 0.00000 0.00006 -0.00006 0.00000 1.90712 A27 2.14470 -0.00006 -0.00042 0.00034 -0.00007 2.14463 A28 2.10700 0.00006 0.00029 -0.00023 0.00006 2.10706 A29 2.03146 0.00000 0.00013 -0.00011 0.00002 2.03148 A30 1.92574 0.00001 -0.00017 0.00016 -0.00001 1.92573 A31 1.92863 -0.00001 0.00001 -0.00003 -0.00002 1.92861 A32 1.91852 -0.00001 0.00007 -0.00007 -0.00000 1.91852 A33 1.90018 -0.00000 0.00004 -0.00003 0.00001 1.90018 A34 1.89795 0.00000 0.00002 -0.00001 0.00002 1.89796 A35 1.89217 0.00000 0.00003 -0.00002 0.00001 1.89217 A36 1.98570 0.00002 -0.00010 0.00011 0.00002 1.98571 A37 2.11343 -0.00002 0.00006 -0.00005 0.00001 2.11344 A38 2.18402 -0.00000 0.00004 -0.00006 -0.00003 2.18399 A39 2.08228 -0.00004 -0.00017 0.00016 -0.00001 2.08226 A40 2.04235 0.00002 0.00023 -0.00020 0.00003 2.04238 A41 2.15854 0.00002 -0.00006 0.00004 -0.00002 2.15853 A42 2.13256 -0.00000 -0.00008 0.00008 -0.00001 2.13255 A43 2.06016 0.00001 0.00002 -0.00001 0.00001 2.06017 A44 2.09044 -0.00001 0.00007 -0.00007 0.00000 2.09044 A45 2.00363 0.00001 -0.00000 0.00002 0.00002 2.00365 A46 2.07379 -0.00000 -0.00000 0.00001 0.00001 2.07380 A47 2.20569 -0.00001 0.00001 -0.00004 -0.00003 2.20566 A48 2.04653 -0.00001 0.00000 0.00000 0.00000 2.04654 A49 2.11164 0.00000 0.00001 0.00001 0.00001 2.11166 A50 2.12501 0.00000 -0.00001 -0.00001 -0.00002 2.12499 A51 2.06629 -0.00000 0.00001 -0.00002 -0.00000 2.06628 A52 2.12003 -0.00000 0.00001 -0.00001 0.00000 2.12003 A53 2.09687 0.00000 -0.00002 0.00002 0.00000 2.09687 A54 1.92742 0.00006 -0.00024 0.00028 0.00003 1.92745 A55 2.14160 -0.00004 0.00016 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-0.90651 0.00001 0.00020 -0.00036 -0.00016 -0.90667 D45 -0.88788 -0.00001 -0.00036 0.00020 -0.00016 -0.88803 D46 -2.97180 -0.00003 -0.00052 0.00025 -0.00026 -2.97207 D47 1.20409 -0.00002 -0.00050 0.00026 -0.00024 1.20385 D48 -3.07247 -0.00001 0.00026 0.00018 0.00043 -3.07204 D49 0.06238 -0.00001 0.00039 0.00005 0.00044 0.06281 D50 1.14786 0.00000 -0.00005 0.00051 0.00046 1.14831 D51 -2.00048 0.00000 0.00008 0.00038 0.00046 -2.00002 D52 -0.97123 0.00004 0.00032 0.00018 0.00050 -0.97072 D53 2.16362 0.00004 0.00045 0.00006 0.00051 2.16413 D54 1.11838 -0.00000 0.00043 -0.00027 0.00017 1.11855 D55 -0.98399 -0.00000 0.00049 -0.00031 0.00018 -0.98381 D56 -3.07173 0.00000 0.00040 -0.00022 0.00018 -3.07155 D57 -1.07269 0.00001 -0.00002 0.00019 0.00017 -1.07252 D58 3.10813 0.00000 0.00004 0.00014 0.00018 3.10831 D59 1.02039 0.00001 -0.00006 0.00024 0.00018 1.02057 D60 -3.12420 -0.00000 0.00024 -0.00010 0.00015 -3.12405 D61 1.05662 -0.00001 0.00030 -0.00014 0.00016 1.05678 D62 -1.03112 -0.00000 0.00021 -0.00005 0.00016 -1.03096 D63 1.92881 -0.00000 -0.00006 0.00024 0.00017 1.92898 D64 -1.22346 -0.00000 -0.00023 0.00049 0.00026 -1.22320 D65 -2.17223 -0.00000 0.00017 -0.00002 0.00015 -2.17208 D66 0.95868 0.00000 0.00001 0.00023 0.00024 0.95892 D67 -0.10609 0.00000 -0.00011 0.00028 0.00018 -0.10592 D68 3.02482 0.00001 -0.00027 0.00054 0.00026 3.02508 D69 -0.00460 0.00000 -0.00011 0.00007 -0.00004 -0.00465 D70 3.13069 0.00000 0.00007 -0.00010 -0.00004 3.13066 D71 -3.13973 0.00000 -0.00024 0.00019 -0.00005 -3.13977 D72 -0.00443 0.00000 -0.00006 0.00002 -0.00004 -0.00447 D73 -3.13263 0.00000 -0.00011 0.00015 0.00003 -3.13260 D74 0.01642 0.00000 -0.00005 0.00010 0.00005 0.01647 D75 0.00264 0.00000 0.00001 0.00003 0.00004 0.00268 D76 -3.13150 0.00000 0.00007 -0.00001 0.00006 -3.13144 D77 3.13829 -0.00001 0.00023 -0.00022 0.00001 3.13831 D78 -0.00175 -0.00000 0.00018 -0.00017 0.00001 -0.00174 D79 0.00286 -0.00000 0.00006 -0.00005 0.00001 0.00287 D80 -3.13718 0.00000 0.00001 -0.00001 0.00000 -3.13718 D81 0.00053 -0.00000 0.00004 -0.00005 -0.00000 0.00053 D82 -3.14080 0.00000 -0.00006 0.00005 -0.00000 -3.14081 D83 3.13454 -0.00000 -0.00002 -0.00000 -0.00002 3.13452 D84 -0.00679 -0.00000 -0.00012 0.00010 -0.00003 -0.00682 D85 0.00308 -0.00001 -0.00082 0.00076 -0.00006 0.00303 D86 -3.12390 0.00000 -0.00032 0.00039 0.00006 -3.12383 D87 3.13106 -0.00001 -0.00023 0.00011 -0.00012 3.13094 D88 0.00407 -0.00000 0.00026 -0.00025 0.00001 0.00408 D89 -2.93370 0.00001 0.00060 0.00011 0.00071 -2.93299 D90 0.20972 0.00001 0.00081 -0.00011 0.00070 0.21042 D91 0.22200 0.00001 -0.00000 0.00077 0.00077 0.22277 D92 -2.91776 0.00001 0.00021 0.00055 0.00076 -2.91700 D93 -3.14115 -0.00000 0.00014 -0.00015 -0.00001 -3.14116 D94 0.00064 0.00000 -0.00000 0.00003 0.00003 0.00066 D95 -0.00112 -0.00000 0.00019 -0.00019 -0.00000 -0.00112 D96 3.14067 -0.00000 0.00005 -0.00002 0.00004 3.14070 D97 3.13953 0.00000 -0.00019 0.00020 0.00001 3.13954 D98 -0.00226 0.00000 -0.00005 0.00002 -0.00003 -0.00229 D99 -0.00231 0.00000 -0.00009 0.00010 0.00001 -0.00230 D100 3.13908 -0.00000 0.00005 -0.00008 -0.00003 3.13905 D101 -3.13080 -0.00000 0.00019 -0.00014 0.00005 -3.13075 D102 0.02356 -0.00000 0.00019 -0.00011 0.00008 0.02364 D103 0.00897 0.00000 -0.00002 0.00008 0.00005 0.00902 D104 -3.11985 0.00000 -0.00002 0.00010 0.00009 -3.11977 D105 3.13289 0.00000 -0.00019 0.00015 -0.00004 3.13285 D106 -0.00614 0.00000 -0.00019 0.00015 -0.00004 -0.00618 D107 -0.00692 -0.00000 0.00001 -0.00006 -0.00005 -0.00697 D108 3.13724 -0.00000 0.00002 -0.00006 -0.00005 3.13719 D109 -0.00501 -0.00000 0.00003 -0.00005 -0.00002 -0.00502 D110 -3.14018 0.00000 -0.00003 0.00003 -0.00000 -3.14018 D111 3.12402 -0.00000 0.00002 -0.00008 -0.00005 3.12397 D112 -0.01115 -0.00000 -0.00003 -0.00000 -0.00004 -0.01118 D113 0.00094 0.00000 -0.00001 0.00002 0.00001 0.00095 D114 -3.13860 -0.00000 0.00005 -0.00003 0.00002 -3.13858 D115 3.13994 0.00000 -0.00002 0.00002 0.00001 3.13995 D116 0.00040 -0.00000 0.00004 -0.00003 0.00002 0.00042 D117 -0.00111 -0.00000 -0.00003 0.00001 -0.00002 -0.00113 D118 -3.13997 0.00000 -0.00008 0.00006 -0.00002 -3.13999 D119 3.13407 -0.00000 0.00003 -0.00007 -0.00004 3.13403 D120 -0.00479 -0.00000 -0.00002 -0.00002 -0.00004 -0.00482 D121 0.00313 0.00000 0.00002 0.00001 0.00003 0.00316 D122 -3.14120 0.00000 0.00007 -0.00004 0.00002 -3.14117 D123 -3.14051 0.00000 -0.00004 0.00006 0.00002 -3.14049 D124 -0.00165 0.00000 0.00001 0.00001 0.00001 -0.00164 Item Value Threshold Converged? Maximum Force 0.000238 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.005011 0.000006 NO RMS Displacement 0.000791 0.000004 NO Predicted change in Energy=-5.768040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763496 -1.701029 2.596132 2 9 0 -3.550225 -1.003257 1.765529 3 9 0 -6.991267 -0.955511 -1.401132 4 8 0 -0.814557 0.238573 -1.263742 5 7 0 -2.120254 2.018897 0.703250 6 7 0 1.556143 -1.052566 0.249928 7 7 0 -1.849254 2.726563 -0.418269 8 7 0 -3.661437 3.570124 0.624806 9 7 0 8.633547 0.987568 -1.673092 10 6 0 -1.514246 -0.221747 -0.133494 11 6 0 -0.878393 -1.580428 0.288689 12 6 0 -1.368149 0.817234 1.006053 13 6 0 -2.998626 -0.432450 -0.467562 14 6 0 -0.818420 -2.560262 -0.887685 15 6 0 0.489821 -1.408162 0.897804 16 6 0 -3.943139 -0.807459 0.486524 17 6 0 -3.470354 -0.244649 -1.766683 18 6 0 2.659443 -0.984089 1.074801 19 6 0 -5.286090 -0.989600 0.206511 20 6 0 -4.809363 -0.416727 -2.100721 21 6 0 -3.206477 2.527683 1.301711 22 6 0 2.417938 -1.300128 2.383225 23 6 0 -5.694919 -0.786299 -1.102081 24 6 0 3.954559 -0.574382 0.498045 25 6 0 -2.800563 3.644375 -0.419381 26 6 0 5.151917 -0.719634 1.209887 27 6 0 3.991952 -0.025217 -0.789511 28 6 0 6.357342 -0.317707 0.657648 29 6 0 5.192046 0.378216 -1.353286 30 6 0 6.380398 0.234369 -0.628599 31 6 0 7.626603 0.650543 -1.206167 32 1 0 -1.529654 -1.998233 1.061209 33 1 0 -0.314108 1.081522 1.110233 34 1 0 -1.736553 0.428305 1.954169 35 1 0 -0.159951 -2.176271 -1.667567 36 1 0 -1.814564 -2.712894 -1.309722 37 1 0 -0.435547 -3.525722 -0.548865 38 1 0 -1.012418 1.185492 -1.363167 39 1 0 -2.757340 0.037752 -2.531339 40 1 0 -5.983205 -1.277618 0.982879 41 1 0 -5.162972 -0.268471 -3.113691 42 1 0 -3.616724 2.117683 2.213152 43 1 0 3.102768 -1.307379 3.218153 44 1 0 -2.867887 4.390890 -1.197510 45 1 0 5.151889 -1.160679 2.200401 46 1 0 3.066363 0.083476 -1.342079 47 1 0 7.279653 -0.434931 1.214959 48 1 0 5.212374 0.805055 -2.349584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448030 0.000000 3 F 8.756156 4.676622 0.000000 4 O 4.599015 4.266439 6.292572 0.000000 5 N 5.073151 3.508086 6.082952 2.956934 0.000000 6 N 2.559973 5.326769 8.705954 3.094908 4.811993 7 N 5.959584 4.644764 6.400311 2.824096 1.353528 8 N 7.158995 4.714809 5.972735 4.771852 2.188082 9 N 9.348397 12.815295 15.747518 9.486582 11.061413 10 C 3.850615 2.891757 5.669487 1.406741 2.467361 11 C 2.834543 3.106907 6.372853 2.392254 3.830041 12 C 3.662500 2.941504 6.368409 2.406925 1.449601 13 C 5.014885 2.369974 4.133562 2.419572 2.855072 14 C 3.921444 4.114191 6.398664 2.823988 5.019417 15 C 1.744989 4.151972 7.839431 3.014203 4.312201 16 C 5.234628 1.352248 3.588349 3.734386 3.370189 17 C 6.251454 3.613639 3.610510 2.745853 3.612060 18 C 2.534376 6.247995 9.963296 4.362609 5.656984 19 C 6.543234 2.333228 2.343780 4.864634 4.395489 20 C 7.400446 4.108203 2.353810 4.133814 4.585392 21 C 5.942913 3.577824 5.810563 4.188419 1.340484 22 C 1.715584 6.007383 10.147574 5.110479 5.868000 23 C 7.498309 3.587475 1.341112 4.989432 4.889435 24 C 3.981731 7.623137 11.115900 5.148714 6.608370 25 C 7.097124 5.190020 6.299586 4.031954 2.089330 26 C 4.705640 8.724474 12.422962 6.529611 7.787214 27 C 4.969291 8.023043 11.039503 4.837046 6.615573 28 C 6.079672 9.992860 13.521491 7.445624 8.793829 29 C 6.287544 9.384176 12.256191 6.008893 7.771158 30 C 6.759752 10.289841 13.446712 7.222936 8.787460 31 C 8.190824 11.682787 14.707126 8.451403 10.025940 32 H 2.775402 2.359820 6.081086 3.304552 4.076062 33 H 3.333424 3.904890 7.418957 2.568419 2.075204 34 H 3.346105 2.318266 6.386314 3.352764 2.059613 35 H 4.388363 4.965487 6.944647 2.534374 5.202210 36 H 4.788106 3.923334 5.467633 3.116614 5.151248 37 H 3.828605 4.628225 7.092941 3.850275 5.928645 38 H 5.211710 4.584738 6.350746 0.972467 2.488361 39 H 6.458375 4.491708 4.493337 2.328419 3.846217 40 H 6.949808 2.570449 2.608342 5.836185 5.086019 41 H 8.353282 5.191113 2.597604 4.752695 5.390661 42 H 5.823706 3.153578 5.821951 4.844790 2.128141 43 H 2.452359 6.816518 11.106357 6.150024 6.683473 44 H 8.043018 6.192092 6.754830 4.632741 3.130207 45 H 4.439209 8.714395 12.667651 7.039650 8.076833 46 H 4.898689 7.390362 10.111326 3.884808 5.901713 47 H 6.780187 10.858746 14.518061 8.491985 9.728379 48 H 7.108662 9.848213 12.366407 6.150110 8.034964 6 7 8 9 10 6 N 0.000000 7 N 5.130792 0.000000 8 N 6.980897 2.254686 0.000000 9 N 7.612477 10.699897 12.771709 0.000000 10 C 3.203835 2.980916 4.423091 10.334916 0.000000 11 C 2.491406 4.471301 5.863999 10.045903 1.558384 12 C 3.552374 2.430163 3.603182 10.355711 1.548998 13 C 4.652446 3.361970 4.201569 11.780373 1.536028 14 C 3.034116 5.406801 6.924739 10.126383 2.553749 15 C 1.297395 4.929429 6.487743 8.869571 2.547045 16 C 5.509824 4.206224 4.388817 12.886392 2.574297 17 C 5.475867 3.643389 4.506464 12.166821 2.548370 18 C 1.379266 6.027150 7.803644 6.865003 4.411441 19 C 6.842660 5.100202 4.858555 14.184442 3.864196 20 C 6.815387 4.633913 4.963991 13.522822 3.842629 21 C 6.050369 2.199986 1.323583 12.304778 3.533104 22 C 2.314073 6.501657 7.985624 7.766663 4.791539 23 C 7.380835 5.253279 5.108386 14.449138 4.328384 24 C 2.458174 6.739445 8.671585 5.389476 5.516431 25 C 6.441281 1.321880 1.355339 11.805476 4.084512 26 C 3.736570 7.971422 9.819345 4.831962 6.818379 27 C 2.840607 6.467597 8.573280 4.832272 5.548621 28 C 4.874193 8.818923 10.746731 3.509587 7.911827 29 C 4.223413 7.481236 9.616927 3.509632 6.842674 30 C 5.069660 8.601305 10.655362 2.595179 7.923293 31 C 6.470802 9.732549 11.802383 1.159975 9.244816 32 H 3.327853 4.961320 5.978423 10.939930 2.140900 33 H 2.965180 2.720139 4.199213 9.371032 2.164647 34 H 3.992400 3.305020 3.917067 11.000398 2.197800 35 H 2.807931 5.334067 7.108898 9.345347 2.829780 36 H 4.068275 5.512131 6.828591 11.090017 2.771194 37 H 3.274356 6.411450 7.882569 10.192259 3.500339 38 H 3.769414 1.991990 4.081152 9.652972 1.935006 39 H 5.246940 3.538275 4.822478 11.462593 2.713353 40 H 7.578234 5.923363 5.386968 15.027797 4.725754 41 H 7.554816 5.216920 5.564690 13.928277 4.711365 42 H 6.376776 3.227857 2.152772 12.901518 3.924295 43 H 3.356686 7.349747 8.733267 7.731790 5.807663 44 H 7.162285 2.101145 2.150398 12.003822 4.923504 45 H 4.092117 8.425206 10.126090 5.633902 7.125027 46 H 2.471000 5.657086 7.828706 5.649822 4.747190 47 H 5.837065 9.797930 11.666027 3.492474 8.899237 48 H 4.855538 7.568934 9.758951 3.492187 7.156312 11 12 13 14 15 11 C 0.000000 12 C 2.550148 0.000000 13 C 2.526887 2.528183 0.000000 14 C 1.532165 3.911002 3.075287 0.000000 15 C 1.507550 2.901062 3.871111 2.495356 0.000000 16 C 3.166906 3.088708 1.393922 3.837270 4.492342 17 C 3.567509 3.637984 1.394816 3.628699 4.912865 18 C 3.672856 4.412594 5.890410 4.293158 2.217752 19 C 4.447879 4.387959 2.448935 4.860486 5.832172 20 C 4.745103 4.797568 2.438488 4.689757 6.168909 21 C 4.829364 2.528339 3.454839 6.031870 5.414484 22 C 3.915539 4.551294 6.182153 4.770829 2.436346 23 C 5.075806 5.073115 2.792458 5.193569 6.529722 24 C 4.940989 5.525023 7.021347 5.352129 3.586001 25 C 5.612010 3.475110 4.081917 6.530369 6.171688 26 C 6.160698 6.701848 8.326323 6.590345 4.722987 27 C 5.225079 5.715283 7.009827 5.438361 4.126074 28 C 7.354349 7.816181 9.424086 7.675198 5.972818 29 C 6.586546 6.985368 8.278212 6.706499 5.510850 30 C 7.538232 7.940516 9.404078 7.726582 6.302913 31 C 8.918900 9.264300 10.705788 9.040415 7.720013 32 H 1.093385 2.820636 2.635659 2.149400 2.110253 33 H 2.842416 1.091652 3.462396 4.184328 2.624873 34 H 2.746865 1.088995 2.863303 4.225001 3.073314 35 H 2.167515 4.191546 3.541045 1.090525 2.755598 36 H 2.171132 4.245458 2.704009 1.092573 3.447563 37 H 2.163742 4.706250 4.017999 1.092476 2.726393 38 H 3.224423 2.423914 2.713829 3.780793 3.754431 39 H 3.755198 3.879509 2.130372 3.634651 4.939003 40 H 5.160688 5.068302 3.424295 5.640850 6.474902 41 H 5.626281 5.705412 3.422467 5.392823 7.024604 42 H 4.987789 2.864322 3.751193 6.271273 5.570048 43 H 4.950349 5.421851 7.181713 5.814064 3.495951 44 H 6.467110 4.458242 4.880012 7.253608 7.020936 45 H 6.339963 6.917333 8.606930 6.865836 4.846946 46 H 4.581384 5.071195 6.149394 4.720950 3.725671 47 H 8.289985 8.740483 10.415080 8.632319 6.866555 48 H 7.053258 7.386727 8.514338 7.059248 6.143807 16 17 18 19 20 16 C 0.000000 17 C 2.370068 0.000000 18 C 6.631090 6.796705 0.000000 19 C 1.383871 2.783046 7.992837 0.000000 20 C 2.756238 1.390733 8.135655 2.424618 0.000000 21 C 3.511464 4.143730 6.840543 4.230312 4.776540 22 C 6.656088 7.280642 1.367545 8.011652 8.551026 23 C 2.364920 2.384066 8.635583 1.385960 1.384946 24 C 7.901145 7.769623 1.475748 9.254566 9.142470 25 C 4.684546 4.169934 7.312107 5.295594 4.832673 26 C 9.124200 9.133955 2.510102 10.489597 10.501379 27 C 8.075014 7.529211 2.484085 9.381054 8.907059 28 C 10.313537 10.122564 3.780547 11.671524 11.502769 29 C 9.393739 8.694597 3.763716 10.681536 10.060753 30 C 10.435724 9.927840 4.269862 11.760207 11.304947 31 C 11.783459 11.147107 5.705043 13.092875 12.513693 32 H 2.751930 3.852057 4.310128 3.982293 4.822390 33 H 4.138494 4.471830 3.620774 5.461398 5.723835 34 H 2.924059 4.159768 4.700310 4.202854 5.157361 35 H 4.563580 3.834026 4.109849 5.585486 4.990054 36 H 3.374613 3.007106 5.356440 4.161754 3.855760 37 H 4.556774 4.632340 4.321476 5.525421 5.586087 38 H 3.997792 2.872208 4.912568 5.045710 4.186631 39 H 3.350821 1.082977 6.587104 3.865986 2.145409 40 H 2.151577 3.865428 8.648119 1.082437 3.409930 41 H 3.839276 2.163320 8.902008 3.399842 1.083110 42 H 3.412367 4.630456 7.092749 4.058153 5.143454 43 H 7.573410 8.317687 2.212468 8.918740 9.575254 44 H 5.569109 4.709049 8.037734 6.063716 5.262917 45 H 9.261840 9.535195 2.740520 10.628089 10.875645 46 H 7.298677 6.558706 2.673310 8.562307 7.927976 47 H 11.252576 11.157466 4.654843 12.618341 12.535484 48 H 9.719421 8.765353 4.630865 10.953181 10.099005 21 22 23 24 25 21 C 0.000000 22 C 6.888820 0.000000 23 C 4.790933 8.844763 0.000000 24 C 7.845324 2.538073 9.783544 0.000000 25 C 2.091393 7.715922 5.336127 8.016935 0.000000 26 C 8.967510 3.031227 11.090694 1.400530 9.216345 27 C 7.918831 3.764196 9.721750 1.400279 7.729240 28 C 9.998884 4.411538 12.189061 2.421719 10.036199 29 C 9.066664 4.947123 10.951950 2.422033 8.684570 30 C 10.044578 5.208345 12.127623 2.794298 9.796017 31 C 11.276911 6.619595 13.399190 4.229502 10.876941 32 H 4.832545 4.221204 4.847478 5.693952 5.970459 33 H 3.239420 3.841463 6.110337 4.619340 3.884635 34 H 2.644573 4.520107 5.146318 5.959398 4.136298 35 H 6.342327 4.880784 5.734777 4.917836 6.512351 36 H 6.018360 5.792050 4.337285 6.412802 6.494595 37 H 6.909877 4.657553 5.955794 5.392537 7.551182 38 H 3.703639 5.655184 5.087430 5.588571 3.183441 39 H 4.592794 7.261293 3.369155 7.389280 4.179708 40 H 4.721461 8.517082 2.161379 9.974405 6.026737 41 H 5.580513 9.420753 2.144222 9.811604 5.305718 42 H 1.080337 6.937398 4.872656 8.216637 3.150736 43 H 7.628042 1.079884 9.815052 2.943097 8.520612 44 H 3.135648 8.552736 5.899534 8.606660 1.080418 45 H 9.180083 2.743603 11.344593 2.162258 9.653667 46 H 7.232723 4.026500 8.807620 2.146561 6.924752 47 H 10.896950 5.074414 13.184523 3.404360 10.996479 48 H 9.336833 5.885589 11.093139 3.404987 8.717487 26 27 28 29 30 26 C 0.000000 27 C 2.413572 0.000000 28 C 1.385483 2.788348 0.000000 29 C 2.788681 1.385938 2.426124 0.000000 30 C 2.408177 2.407894 1.399910 1.399302 0.000000 31 C 3.720050 3.720341 2.454045 2.454154 1.435204 32 H 6.804433 6.148666 8.074140 7.527187 8.391001 33 H 5.755999 4.834879 6.831611 6.072997 6.968330 34 H 7.023015 6.367828 8.230955 7.677711 8.520164 35 H 6.214296 4.757764 7.164914 5.938690 7.047468 36 H 7.671595 6.419490 8.739994 7.658292 8.735427 37 H 6.495160 5.649266 7.608572 6.896204 7.784713 38 H 6.946160 5.180600 7.788238 6.256769 7.489857 39 H 8.782184 6.970716 9.662992 8.043411 9.335810 40 H 11.151404 10.208508 12.382096 11.536277 12.559524 41 H 11.193472 9.448472 12.122007 10.523479 11.818542 42 H 9.270705 8.455765 10.384252 9.661244 10.562427 43 H 2.928752 4.300693 4.257686 5.301355 5.283687 44 H 9.809703 8.168590 10.522231 9.004906 10.155349 45 H 1.084269 3.402103 2.131620 3.872790 3.385060 46 H 3.392204 1.083448 3.871743 2.146048 3.393324 47 H 2.146705 3.872305 1.083972 3.408108 2.157621 48 H 3.872747 2.147699 3.408077 1.084073 2.156792 31 32 33 34 35 31 C 0.000000 32 H 9.797655 0.000000 33 H 8.282894 3.311321 0.000000 34 H 9.884624 2.593891 1.778277 0.000000 35 H 8.296637 3.058431 4.284058 4.731432 0.000000 36 H 10.022927 2.492635 4.743959 4.530585 1.775883 37 H 9.103379 2.474395 4.898373 4.857172 1.774392 38 H 8.656991 4.035002 2.572188 3.478853 3.481495 39 H 10.486080 4.307999 4.507759 4.616744 3.520572 40 H 13.918929 4.512154 6.141695 4.678422 6.460861 41 H 12.963659 5.798522 6.570807 6.157032 5.546277 42 H 11.842999 4.756427 3.632813 2.540888 6.741461 43 H 6.623681 5.156455 4.671747 5.294269 5.938903 44 H 11.141121 6.907501 4.774870 5.187974 7.119092 45 H 4.583605 6.829515 6.007749 7.073622 6.648928 46 H 4.597371 5.588621 4.293892 5.835422 3.952405 47 H 2.675908 8.948265 7.744404 9.087550 8.166329 48 H 2.675776 8.058963 6.526007 8.182409 6.181855 36 37 38 39 40 36 H 0.000000 37 H 1.772366 0.000000 38 H 3.980416 4.815746 0.000000 39 H 3.153923 4.692470 2.393050 0.000000 40 H 4.969266 6.178731 6.023252 4.948346 0.000000 41 H 4.521210 6.287810 4.733439 2.493987 4.298027 42 H 6.244429 7.042488 4.521222 5.251176 4.317624 43 H 6.830614 5.624158 6.643618 8.319069 9.356936 44 H 7.182328 8.307212 3.707395 4.554243 6.825781 45 H 7.953729 6.661182 7.496814 9.294166 11.202069 46 H 5.625316 5.091059 4.225084 5.944069 9.442070 47 H 9.709166 8.496375 8.833513 10.723778 13.291628 48 H 7.926862 7.341474 6.313936 8.008629 11.865236 41 42 43 44 45 41 H 0.000000 42 H 6.038201 0.000000 43 H 10.463940 7.608722 0.000000 44 H 5.536137 4.166634 9.360399 0.000000 45 H 11.637524 9.361431 2.292648 10.328723 0.000000 46 H 8.425226 7.838451 4.767758 7.334169 4.294939 47 H 13.175122 11.235802 4.713843 11.492655 2.454625 48 H 10.458687 10.024696 6.317635 8.914937 4.956827 46 47 48 46 H 0.000000 47 H 4.955704 0.000000 48 H 2.478126 4.303159 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834098 0.0627023 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9197615992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8776426926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000007 0.000102 -0.000084 Rot= 1.000000 0.000004 -0.000005 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1630 981. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3125 596. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606592 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010646 -0.000000782 0.000033644 2 9 0.000008627 0.000003583 -0.000009229 3 9 0.000006456 -0.000001368 -0.000001101 4 8 0.000014766 -0.000029669 -0.000009677 5 7 -0.000017429 -0.000036243 -0.000071037 6 7 0.000007664 0.000004074 -0.000046301 7 7 0.000020024 -0.000000493 0.000041571 8 7 -0.000078016 0.000042859 0.000013016 9 7 0.000046421 0.000008307 -0.000006813 10 6 0.000021478 0.000026135 -0.000029951 11 6 -0.000008449 -0.000018696 0.000015326 12 6 0.000014054 -0.000012533 0.000027698 13 6 0.000000339 -0.000008373 0.000053589 14 6 -0.000000801 0.000004939 0.000008526 15 6 -0.000006115 0.000008786 -0.000022313 16 6 -0.000003487 0.000005798 -0.000018773 17 6 -0.000014476 -0.000007058 -0.000017706 18 6 0.000003421 -0.000012331 0.000003293 19 6 0.000015046 -0.000005348 0.000015460 20 6 0.000017323 0.000013874 -0.000007827 21 6 0.000040099 0.000059598 0.000005327 22 6 -0.000018328 -0.000002887 -0.000006726 23 6 -0.000023417 0.000003628 0.000004798 24 6 -0.000015614 0.000019737 0.000006180 25 6 0.000006704 -0.000038252 0.000036803 26 6 -0.000001625 -0.000027615 0.000025014 27 6 0.000003619 0.000001375 0.000003925 28 6 0.000040649 0.000007332 0.000002397 29 6 -0.000012744 0.000018028 -0.000038433 30 6 0.000011421 -0.000010838 0.000022484 31 6 -0.000073418 -0.000005534 0.000000292 32 1 -0.000004370 0.000013079 -0.000014777 33 1 -0.000004855 -0.000005253 0.000011104 34 1 0.000000409 -0.000010141 0.000005675 35 1 0.000004090 0.000002618 -0.000014190 36 1 0.000006525 0.000002731 0.000000956 37 1 -0.000001959 0.000003463 -0.000000296 38 1 -0.000003493 0.000005231 0.000004381 39 1 -0.000011547 0.000000767 -0.000002370 40 1 -0.000002366 -0.000000795 0.000000715 41 1 -0.000000226 0.000003533 -0.000002621 42 1 0.000007937 -0.000013750 -0.000010596 43 1 -0.000000795 -0.000005426 -0.000000994 44 1 0.000000954 -0.000004826 0.000010709 45 1 0.000001140 0.000000071 -0.000018900 46 1 0.000003240 0.000003470 -0.000002511 47 1 -0.000006139 -0.000003793 -0.000002841 48 1 -0.000003383 -0.000001013 0.000003098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078016 RMS 0.000019878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067488 RMS 0.000012678 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -4.72D-07 DEPred=-5.77D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 4.36D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00286 0.00375 0.00528 0.00676 0.00746 Eigenvalues --- 0.00934 0.01074 0.01248 0.01489 0.01564 Eigenvalues --- 0.01613 0.01714 0.01770 0.01816 0.02004 Eigenvalues --- 0.02089 0.02105 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02192 0.02204 0.02211 0.02215 Eigenvalues --- 0.02219 0.02245 0.02252 0.02278 0.02281 Eigenvalues --- 0.02291 0.02406 0.02443 0.02500 0.02548 Eigenvalues --- 0.02643 0.02661 0.03782 0.04900 0.05012 Eigenvalues --- 0.05417 0.05611 0.05680 0.05726 0.05987 Eigenvalues --- 0.06694 0.07408 0.08296 0.09235 0.12707 Eigenvalues --- 0.14678 0.15886 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16025 0.16055 0.16068 0.16148 0.16968 Eigenvalues --- 0.17476 0.19115 0.19889 0.21981 0.22313 Eigenvalues --- 0.22466 0.22758 0.23218 0.23542 0.24054 Eigenvalues --- 0.24091 0.24446 0.24894 0.24940 0.24999 Eigenvalues --- 0.25031 0.25108 0.25350 0.25865 0.26632 Eigenvalues --- 0.27466 0.28193 0.28506 0.29002 0.29491 Eigenvalues --- 0.30782 0.31635 0.32720 0.34023 0.34493 Eigenvalues --- 0.34525 0.34594 0.34611 0.34958 0.35193 Eigenvalues --- 0.35338 0.35483 0.35490 0.35560 0.35613 Eigenvalues --- 0.35641 0.35703 0.35747 0.35951 0.36042 Eigenvalues --- 0.36680 0.38996 0.40261 0.41956 0.42546 Eigenvalues --- 0.43097 0.43326 0.44602 0.45943 0.46226 Eigenvalues --- 0.46740 0.46985 0.47409 0.47669 0.47708 Eigenvalues --- 0.47926 0.48201 0.48663 0.49552 0.52448 Eigenvalues --- 0.53128 0.53300 0.54903 0.56303 0.60817 Eigenvalues --- 0.61732 0.65494 1.28635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.86109308D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21373 0.04587 0.12451 -0.20139 -0.12777 RFO-DIIS coefs: -0.07471 0.01920 -0.00025 0.00080 Iteration 1 RMS(Cart)= 0.00146540 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29755 0.00003 -0.00008 0.00007 -0.00001 3.29754 R2 3.24198 -0.00002 0.00014 -0.00013 0.00001 3.24200 R3 2.55538 -0.00001 0.00002 -0.00004 -0.00002 2.55536 R4 2.53434 -0.00001 -0.00007 0.00005 -0.00002 2.53431 R5 2.65836 0.00000 0.00003 -0.00001 0.00002 2.65837 R6 1.83770 0.00000 0.00003 -0.00001 0.00002 1.83772 R7 2.55780 -0.00005 0.00013 -0.00018 -0.00004 2.55775 R8 2.73935 0.00002 -0.00002 0.00005 0.00003 2.73938 R9 2.53315 0.00002 -0.00004 0.00005 0.00001 2.53316 R10 2.45172 0.00002 -0.00005 0.00007 0.00002 2.45174 R11 2.60643 0.00001 -0.00008 0.00005 -0.00003 2.60641 R12 2.49799 0.00001 -0.00001 0.00002 0.00002 2.49801 R13 2.50121 0.00001 -0.00002 0.00001 -0.00001 2.50120 R14 2.56122 0.00001 -0.00009 0.00006 -0.00003 2.56119 R15 2.19203 0.00004 -0.00005 0.00005 0.00001 2.19204 R16 2.94492 -0.00002 0.00015 -0.00017 -0.00003 2.94489 R17 2.92718 0.00002 -0.00001 0.00006 0.00004 2.92723 R18 2.90267 0.00000 -0.00006 0.00010 0.00004 2.90272 R19 2.89537 -0.00001 0.00006 -0.00004 0.00002 2.89539 R20 2.84886 -0.00002 0.00007 -0.00008 -0.00001 2.84885 R21 2.06620 -0.00001 0.00006 -0.00008 -0.00001 2.06618 R22 2.06292 -0.00001 0.00001 -0.00001 -0.00000 2.06292 R23 2.05790 0.00001 0.00001 -0.00001 -0.00000 2.05790 R24 2.63413 -0.00002 0.00002 0.00001 0.00002 2.63415 R25 2.63582 0.00003 -0.00008 0.00008 -0.00001 2.63581 R26 2.06079 0.00001 -0.00005 0.00006 0.00000 2.06080 R27 2.06466 -0.00001 0.00002 -0.00003 -0.00001 2.06465 R28 2.06448 -0.00000 0.00000 -0.00001 -0.00001 2.06447 R29 2.61514 -0.00001 -0.00003 -0.00001 -0.00004 2.61510 R30 2.62810 -0.00001 0.00004 -0.00002 0.00001 2.62812 R31 2.04653 -0.00001 0.00001 -0.00001 -0.00000 2.04653 R32 2.58429 0.00000 -0.00001 0.00002 0.00001 2.58429 R33 2.78876 -0.00001 0.00003 -0.00002 0.00001 2.78877 R34 2.61908 0.00001 0.00004 0.00000 0.00005 2.61913 R35 2.04551 0.00000 -0.00000 0.00001 0.00001 2.04552 R36 2.61717 0.00002 -0.00005 0.00004 -0.00001 2.61716 R37 2.04678 0.00000 -0.00000 0.00001 0.00001 2.04679 R38 2.04154 -0.00001 0.00004 -0.00005 -0.00001 2.04153 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00002 -0.00007 0.00008 0.00001 2.64663 R41 2.64614 0.00001 0.00001 0.00003 0.00004 2.64618 R42 2.04169 -0.00001 0.00003 -0.00004 -0.00001 2.04168 R43 2.61818 0.00002 -0.00005 0.00004 -0.00001 2.61817 R44 2.04897 -0.00002 0.00007 -0.00007 -0.00001 2.04896 R45 2.61904 -0.00001 -0.00000 -0.00002 -0.00002 2.61902 R46 2.04742 -0.00000 0.00001 -0.00002 -0.00001 2.04741 R47 2.64545 0.00001 0.00000 0.00003 0.00003 2.64548 R48 2.04841 -0.00001 0.00003 -0.00002 0.00000 2.04841 R49 2.64430 0.00002 -0.00004 0.00006 0.00002 2.64432 R50 2.04860 -0.00000 0.00003 -0.00002 0.00001 2.04861 R51 2.71214 -0.00002 0.00005 -0.00008 -0.00003 2.71211 A1 1.56204 -0.00001 0.00006 -0.00007 -0.00001 1.56203 A2 1.87504 -0.00001 0.00008 -0.00020 -0.00012 1.87492 A3 2.09741 0.00002 0.00014 -0.00000 0.00014 2.09755 A4 1.91105 -0.00001 -0.00006 0.00005 -0.00002 1.91103 A5 2.26764 -0.00001 -0.00001 0.00000 -0.00000 2.26764 A6 1.95240 -0.00003 0.00012 -0.00016 -0.00004 1.95235 A7 1.79222 -0.00001 0.00026 -0.00029 -0.00003 1.79219 A8 1.79141 -0.00007 0.00043 -0.00051 -0.00008 1.79133 A9 1.87550 -0.00001 0.00020 -0.00020 -0.00001 1.87550 A10 1.90147 0.00003 -0.00001 0.00013 0.00012 1.90159 A11 1.92923 0.00001 0.00007 0.00006 0.00013 1.92935 A12 1.92517 -0.00002 0.00015 -0.00025 -0.00011 1.92507 A13 1.91094 0.00000 -0.00018 0.00007 -0.00011 1.91083 A14 1.92107 -0.00001 -0.00021 0.00019 -0.00003 1.92104 A15 1.94500 0.00002 -0.00008 0.00010 0.00003 1.94502 A16 1.96075 -0.00001 0.00016 -0.00019 -0.00003 1.96072 A17 1.85618 -0.00001 0.00002 -0.00009 -0.00007 1.85611 A18 1.92599 -0.00001 0.00007 -0.00004 0.00003 1.92602 A19 1.89802 -0.00000 -0.00003 0.00007 0.00004 1.89806 A20 1.87421 0.00001 -0.00015 0.00015 -0.00000 1.87421 A21 1.93201 0.00003 0.00005 0.00004 0.00009 1.93210 A22 1.89674 -0.00000 0.00013 -0.00003 0.00010 1.89685 A23 1.87801 -0.00001 -0.00015 0.00004 -0.00011 1.87790 A24 1.90039 -0.00000 -0.00003 0.00006 0.00003 1.90042 A25 1.94877 -0.00001 -0.00008 -0.00001 -0.00009 1.94868 A26 1.90712 0.00000 0.00008 -0.00011 -0.00003 1.90709 A27 2.14463 -0.00002 -0.00022 0.00012 -0.00010 2.14453 A28 2.10706 0.00003 0.00014 -0.00005 0.00009 2.10715 A29 2.03148 -0.00001 0.00008 -0.00008 0.00001 2.03149 A30 1.92573 0.00001 -0.00019 0.00019 0.00000 1.92573 A31 1.92861 -0.00000 0.00002 -0.00003 -0.00002 1.92860 A32 1.91852 -0.00001 0.00006 -0.00009 -0.00002 1.91849 A33 1.90018 -0.00000 0.00005 -0.00004 0.00001 1.90019 A34 1.89796 0.00000 0.00003 -0.00001 0.00003 1.89799 A35 1.89217 0.00000 0.00003 -0.00003 0.00000 1.89218 A36 1.98571 0.00002 -0.00008 0.00011 0.00003 1.98574 A37 2.11344 -0.00002 0.00011 -0.00011 -0.00000 2.11344 A38 2.18399 0.00000 -0.00003 -0.00000 -0.00003 2.18396 A39 2.08226 -0.00002 -0.00004 0.00001 -0.00002 2.08224 A40 2.04238 0.00001 0.00011 -0.00008 0.00003 2.04241 A41 2.15853 0.00002 -0.00007 0.00007 -0.00001 2.15852 A42 2.13255 0.00000 -0.00004 0.00004 0.00000 2.13255 A43 2.06017 0.00001 -0.00007 0.00008 0.00001 2.06018 A44 2.09044 -0.00001 0.00011 -0.00012 -0.00001 2.09043 A45 2.00365 0.00001 0.00000 0.00004 0.00004 2.00369 A46 2.07380 -0.00000 0.00003 0.00001 0.00004 2.07384 A47 2.20566 -0.00001 -0.00003 -0.00005 -0.00008 2.20558 A48 2.04654 -0.00000 0.00004 -0.00003 0.00001 2.04654 A49 2.11166 0.00000 0.00003 0.00000 0.00003 2.11169 A50 2.12499 0.00000 -0.00007 0.00003 -0.00004 2.12495 A51 2.06628 -0.00000 0.00001 -0.00002 -0.00001 2.06628 A52 2.12003 -0.00000 0.00003 -0.00003 0.00001 2.12003 A53 2.09687 0.00000 -0.00005 0.00005 0.00000 2.09687 A54 1.92745 0.00004 -0.00021 0.00027 0.00006 1.92751 A55 2.14162 -0.00004 0.00019 -0.00021 -0.00002 2.14159 A56 2.21409 -0.00001 0.00002 -0.00005 -0.00003 2.21406 A57 1.92095 0.00001 -0.00009 0.00008 -0.00002 1.92093 A58 2.11069 -0.00001 0.00018 -0.00011 0.00006 2.11076 A59 2.25145 -0.00000 -0.00008 0.00004 -0.00005 2.25140 A60 2.06822 0.00001 -0.00003 0.00002 -0.00001 2.06821 A61 2.08398 -0.00000 0.00005 -0.00003 0.00002 2.08400 A62 2.13098 -0.00000 -0.00002 0.00001 -0.00000 2.13098 A63 2.12099 0.00000 -0.00003 -0.00001 -0.00005 2.12095 A64 2.08481 -0.00001 -0.00001 -0.00000 -0.00001 2.08481 A65 2.07738 0.00001 0.00004 0.00002 0.00005 2.07743 A66 2.00251 0.00004 -0.00041 0.00048 0.00007 2.00258 A67 2.12374 -0.00002 0.00019 -0.00025 -0.00006 2.12368 A68 2.15693 -0.00002 0.00022 -0.00023 -0.00001 2.15692 A69 2.10732 -0.00001 -0.00002 -0.00001 -0.00003 2.10729 A70 2.10190 0.00000 -0.00007 0.00005 -0.00002 2.10187 A71 2.07390 0.00000 0.00009 -0.00004 0.00005 2.07395 A72 2.10752 0.00001 -0.00008 0.00006 -0.00002 2.10749 A73 2.07771 0.00000 -0.00007 0.00007 0.00000 2.07772 A74 2.09795 -0.00001 0.00015 -0.00013 0.00002 2.09797 A75 2.08859 -0.00001 0.00006 -0.00008 -0.00002 2.08856 A76 2.09900 0.00000 0.00005 -0.00003 0.00002 2.09901 A77 2.09558 0.00001 -0.00011 0.00012 0.00001 2.09559 A78 2.08837 -0.00001 0.00009 -0.00012 -0.00003 2.08835 A79 2.09983 0.00000 0.00000 0.00000 0.00001 2.09983 A80 2.09498 0.00001 -0.00010 0.00012 0.00002 2.09500 A81 2.09716 0.00002 -0.00009 0.00014 0.00005 2.09721 A82 2.09256 -0.00001 0.00003 -0.00006 -0.00003 2.09253 A83 2.09346 -0.00001 0.00007 -0.00008 -0.00002 2.09344 A84 3.14196 -0.00003 0.00010 -0.00049 -0.00040 3.14156 A85 3.14096 0.00000 -0.00002 0.00017 0.00014 3.14110 D1 0.00694 -0.00000 0.00001 -0.00017 -0.00015 0.00678 D2 3.13906 -0.00000 -0.00002 -0.00010 -0.00013 3.13894 D3 -0.00533 0.00000 0.00017 -0.00003 0.00014 -0.00519 D4 3.12292 0.00000 -0.00007 0.00002 -0.00005 3.12287 D5 -2.84276 0.00001 -0.00123 0.00032 -0.00092 -2.84368 D6 -0.75693 -0.00001 -0.00095 -0.00003 -0.00098 -0.75792 D7 1.35607 0.00000 -0.00118 0.00033 -0.00086 1.35521 D8 3.03640 -0.00000 0.00051 -0.00001 0.00050 3.03690 D9 0.01021 -0.00001 -0.00007 -0.00041 -0.00048 0.00973 D10 -1.02815 -0.00001 0.00084 -0.00046 0.00037 -1.02778 D11 1.05808 -0.00000 0.00091 -0.00038 0.00053 1.05861 D12 3.12123 -0.00001 0.00100 -0.00050 0.00050 3.12173 D13 1.97142 0.00000 0.00155 0.00004 0.00158 1.97300 D14 -2.22553 0.00001 0.00162 0.00012 0.00174 -2.22379 D15 -0.16238 0.00001 0.00171 -0.00001 0.00171 -0.16067 D16 -0.01646 0.00002 0.00010 0.00047 0.00057 -0.01589 D17 3.13225 0.00000 -0.00003 0.00012 0.00009 3.13234 D18 -3.02788 0.00000 -0.00057 0.00002 -0.00055 -3.02843 D19 0.12083 -0.00002 -0.00069 -0.00033 -0.00103 0.11980 D20 -0.00643 0.00000 -0.00019 0.00031 0.00012 -0.00631 D21 -3.13811 0.00000 -0.00015 0.00025 0.00009 -3.13802 D22 0.00220 0.00000 0.00033 -0.00034 -0.00001 0.00219 D23 -3.12682 0.00000 0.00020 -0.00009 0.00010 -3.12671 D24 -0.00094 0.00001 0.00003 0.00022 0.00025 -0.00070 D25 3.13532 0.00001 0.00004 0.00018 0.00022 3.13555 D26 0.01469 -0.00001 -0.00007 -0.00032 -0.00039 0.01430 D27 -3.13439 0.00000 0.00006 0.00006 0.00012 -3.13427 D28 -0.00850 0.00000 0.00002 0.00005 0.00008 -0.00842 D29 3.13853 0.00000 0.00001 0.00009 0.00010 3.13863 D30 -0.92166 0.00001 0.00036 0.00006 0.00042 -0.92124 D31 1.24999 0.00001 0.00051 -0.00005 0.00046 1.25045 D32 -2.98752 0.00000 0.00042 -0.00002 0.00040 -2.98712 D33 -2.99228 -0.00001 0.00017 0.00016 0.00034 -2.99194 D34 -0.82063 -0.00001 0.00033 0.00005 0.00038 -0.82025 D35 1.22505 -0.00001 0.00024 0.00008 0.00032 1.22537 D36 1.17435 0.00001 0.00046 0.00005 0.00051 1.17485 D37 -2.93719 0.00001 0.00061 -0.00006 0.00055 -2.93664 D38 -0.89151 0.00001 0.00052 -0.00004 0.00049 -0.89102 D39 1.22995 0.00001 0.00009 0.00020 0.00029 1.23024 D40 -0.85409 0.00000 -0.00008 0.00017 0.00009 -0.85400 D41 -2.96135 0.00001 -0.00012 0.00027 0.00016 -2.96120 D42 -2.99855 0.00001 0.00041 -0.00012 0.00029 -2.99826 D43 1.20060 -0.00000 0.00023 -0.00014 0.00009 1.20069 D44 -0.90667 0.00001 0.00020 -0.00004 0.00016 -0.90651 D45 -0.88803 -0.00001 0.00015 -0.00008 0.00007 -0.88796 D46 -2.97207 -0.00002 -0.00003 -0.00010 -0.00013 -2.97220 D47 1.20385 -0.00001 -0.00006 -0.00000 -0.00006 1.20379 D48 -3.07204 -0.00001 0.00049 -0.00019 0.00030 -3.07175 D49 0.06281 -0.00001 0.00042 -0.00006 0.00036 0.06317 D50 1.14831 -0.00000 0.00031 -0.00002 0.00029 1.14861 D51 -2.00002 -0.00000 0.00025 0.00011 0.00036 -1.99966 D52 -0.97072 0.00003 0.00038 0.00013 0.00051 -0.97021 D53 2.16413 0.00003 0.00032 0.00026 0.00058 2.16471 D54 1.11855 -0.00000 0.00046 -0.00019 0.00027 1.11882 D55 -0.98381 -0.00000 0.00052 -0.00025 0.00027 -0.98354 D56 -3.07155 -0.00000 0.00042 -0.00013 0.00029 -3.07126 D57 -1.07252 0.00000 0.00026 0.00000 0.00026 -1.07226 D58 3.10831 0.00000 0.00031 -0.00005 0.00026 3.10857 D59 1.02057 0.00001 0.00022 0.00006 0.00028 1.02085 D60 -3.12405 -0.00000 0.00042 -0.00020 0.00022 -3.12383 D61 1.05678 -0.00000 0.00047 -0.00025 0.00022 1.05700 D62 -1.03096 -0.00000 0.00038 -0.00014 0.00024 -1.03072 D63 1.92898 -0.00001 0.00025 0.00006 0.00031 1.92929 D64 -1.22320 -0.00001 0.00021 0.00013 0.00034 -1.22287 D65 -2.17208 0.00000 0.00032 0.00003 0.00035 -2.17173 D66 0.95892 0.00000 0.00028 0.00010 0.00038 0.95930 D67 -0.10592 0.00001 0.00024 0.00018 0.00041 -0.10551 D68 3.02508 0.00001 0.00019 0.00025 0.00044 3.02552 D69 -0.00465 0.00000 -0.00015 0.00008 -0.00007 -0.00471 D70 3.13066 0.00000 -0.00007 0.00007 -0.00000 3.13066 D71 -3.13977 0.00000 -0.00009 -0.00004 -0.00013 -3.13990 D72 -0.00447 0.00000 -0.00001 -0.00005 -0.00006 -0.00453 D73 -3.13260 -0.00000 -0.00001 0.00002 0.00001 -3.13259 D74 0.01647 -0.00000 0.00008 -0.00007 0.00001 0.01648 D75 0.00268 0.00000 -0.00007 0.00014 0.00007 0.00275 D76 -3.13144 0.00000 0.00001 0.00006 0.00007 -3.13137 D77 3.13831 -0.00000 0.00012 -0.00005 0.00007 3.13838 D78 -0.00174 -0.00000 0.00009 -0.00004 0.00005 -0.00169 D79 0.00287 -0.00000 0.00005 -0.00004 0.00001 0.00288 D80 -3.13718 -0.00000 0.00001 -0.00002 -0.00001 -3.13719 D81 0.00053 -0.00000 0.00011 -0.00014 -0.00002 0.00051 D82 -3.14081 0.00000 -0.00003 0.00002 -0.00000 -3.14081 D83 3.13452 -0.00000 0.00003 -0.00005 -0.00002 3.13450 D84 -0.00682 0.00000 -0.00011 0.00011 0.00000 -0.00682 D85 0.00303 -0.00000 -0.00032 0.00021 -0.00011 0.00292 D86 -3.12383 0.00000 -0.00006 0.00015 0.00010 -3.12374 D87 3.13094 -0.00000 -0.00017 -0.00006 -0.00023 3.13071 D88 0.00408 -0.00000 0.00009 -0.00012 -0.00002 0.00406 D89 -2.93299 0.00001 0.00112 0.00050 0.00162 -2.93137 D90 0.21042 0.00001 0.00140 0.00016 0.00156 0.21198 D91 0.22277 0.00001 0.00097 0.00078 0.00174 0.22452 D92 -2.91700 0.00001 0.00124 0.00044 0.00169 -2.91531 D93 -3.14116 -0.00000 0.00012 -0.00016 -0.00004 -3.14120 D94 0.00066 0.00000 -0.00001 0.00005 0.00005 0.00071 D95 -0.00112 -0.00000 0.00016 -0.00018 -0.00002 -0.00114 D96 3.14070 -0.00000 0.00003 0.00003 0.00006 3.14077 D97 3.13954 0.00000 -0.00020 0.00025 0.00005 3.13959 D98 -0.00229 0.00000 -0.00007 0.00003 -0.00004 -0.00233 D99 -0.00230 0.00000 -0.00006 0.00009 0.00003 -0.00228 D100 3.13905 -0.00000 0.00007 -0.00013 -0.00006 3.13899 D101 -3.13075 -0.00000 0.00029 -0.00023 0.00006 -3.13069 D102 0.02364 -0.00000 0.00033 -0.00020 0.00014 0.02378 D103 0.00902 0.00000 0.00001 0.00011 0.00012 0.00914 D104 -3.11977 0.00000 0.00005 0.00014 0.00019 -3.11957 D105 3.13285 0.00000 -0.00029 0.00025 -0.00004 3.13281 D106 -0.00618 0.00000 -0.00029 0.00026 -0.00004 -0.00622 D107 -0.00697 -0.00000 -0.00002 -0.00008 -0.00010 -0.00707 D108 3.13719 -0.00000 -0.00002 -0.00007 -0.00009 3.13710 D109 -0.00502 -0.00000 0.00002 -0.00008 -0.00006 -0.00508 D110 -3.14018 0.00000 -0.00002 0.00003 0.00000 -3.14017 D111 3.12397 -0.00000 -0.00002 -0.00011 -0.00013 3.12384 D112 -0.01118 -0.00000 -0.00006 -0.00001 -0.00007 -0.01125 D113 0.00095 0.00000 -0.00001 0.00003 0.00002 0.00097 D114 -3.13858 -0.00000 0.00008 -0.00005 0.00003 -3.13855 D115 3.13995 0.00000 -0.00001 0.00002 0.00001 3.13996 D116 0.00042 -0.00000 0.00008 -0.00006 0.00002 0.00044 D117 -0.00113 0.00000 -0.00006 0.00003 -0.00003 -0.00116 D118 -3.13999 0.00000 -0.00012 0.00011 -0.00001 -3.14000 D119 3.13403 -0.00000 -0.00001 -0.00008 -0.00009 3.13395 D120 -0.00482 -0.00000 -0.00007 -0.00000 -0.00008 -0.00490 D121 0.00316 0.00000 0.00005 -0.00000 0.00005 0.00320 D122 -3.14117 -0.00000 0.00011 -0.00008 0.00003 -3.14114 D123 -3.14049 0.00000 -0.00004 0.00008 0.00004 -3.14046 D124 -0.00164 0.00000 0.00003 -0.00000 0.00003 -0.00161 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.007753 0.000006 NO RMS Displacement 0.001465 0.000004 NO Predicted change in Energy=-1.717487D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763119 -1.701261 2.595813 2 9 0 -3.549491 -1.001743 1.765870 3 9 0 -6.991783 -0.955807 -1.399456 4 8 0 -0.814641 0.237688 -1.265003 5 7 0 -2.119768 2.018930 0.702155 6 7 0 1.555992 -1.052603 0.249707 7 7 0 -1.849652 2.726249 -0.419768 8 7 0 -3.660158 3.571090 0.625283 9 7 0 8.633728 0.988615 -1.671253 10 6 0 -1.514160 -0.222017 -0.134389 11 6 0 -0.878497 -1.580648 0.288190 12 6 0 -1.367589 0.817268 1.004852 13 6 0 -2.998705 -0.432686 -0.467854 14 6 0 -0.818462 -2.560802 -0.887926 15 6 0 0.489631 -1.408330 0.897472 16 6 0 -3.942916 -0.806796 0.486901 17 6 0 -3.470888 -0.245876 -1.766949 18 6 0 2.659191 -0.984228 1.074696 19 6 0 -5.285989 -0.988909 0.207552 20 6 0 -4.810065 -0.417963 -2.100339 21 6 0 -3.204752 2.528735 1.302010 22 6 0 2.417611 -1.300455 2.383064 23 6 0 -5.695303 -0.786548 -1.101059 24 6 0 3.954357 -0.574277 0.498212 25 6 0 -2.800543 3.644508 -0.419982 26 6 0 5.151832 -0.721404 1.209486 27 6 0 3.991651 -0.023047 -0.788485 28 6 0 6.357303 -0.319166 0.657586 29 6 0 5.191784 0.380694 -1.351922 30 6 0 6.380251 0.235050 -0.627760 31 6 0 7.626497 0.651565 -1.204954 32 1 0 -1.529924 -1.998130 1.060734 33 1 0 -0.313485 1.081433 1.108705 34 1 0 -1.735765 0.428552 1.953144 35 1 0 -0.159642 -2.177204 -1.667707 36 1 0 -1.814526 -2.713232 -1.310210 37 1 0 -0.435999 -3.526284 -0.548720 38 1 0 -1.013060 1.184426 -1.365170 39 1 0 -2.758117 0.035744 -2.532118 40 1 0 -5.982881 -1.276216 0.984389 41 1 0 -5.164036 -0.270481 -3.113301 42 1 0 -3.614082 2.119219 2.214073 43 1 0 3.102409 -1.307711 3.218020 44 1 0 -2.868446 4.390771 -1.198295 45 1 0 5.151816 -1.164219 2.199205 46 1 0 3.065961 0.086998 -1.340609 47 1 0 7.279726 -0.437833 1.214410 48 1 0 5.212065 0.809158 -2.347529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447105 0.000000 3 F 8.755364 4.676620 0.000000 4 O 4.599430 4.266355 6.292821 0.000000 5 N 5.073145 3.507145 6.082957 2.957345 0.000000 6 N 2.560004 5.326096 8.705950 3.095012 4.811468 7 N 5.960130 4.643748 6.399909 2.824643 1.353504 8 N 7.158635 4.714232 5.974286 4.773019 2.188130 9 N 9.348249 12.814295 15.748373 9.486865 11.060393 10 C 3.850736 2.891631 5.669497 1.406750 2.467470 11 C 2.834533 3.106909 6.372664 2.392244 3.830023 12 C 3.662521 2.940858 6.368364 2.407054 1.449617 13 C 5.014644 2.369961 4.133547 2.419707 2.855148 14 C 3.921307 4.114829 6.399029 2.823783 5.019532 15 C 1.744983 4.151378 7.839147 3.014432 4.311986 16 C 5.233961 1.352238 3.588334 3.734464 3.369708 17 C 6.251292 3.613630 3.610507 2.746167 3.612664 18 C 2.534368 6.247061 9.963109 4.362887 5.656518 19 C 6.542396 2.333226 2.343780 4.864762 4.395074 20 C 7.400073 4.108213 2.353807 4.134136 4.585860 21 C 5.942289 3.577469 5.812190 4.189401 1.340492 22 C 1.715591 6.006369 10.147066 5.110943 5.867843 23 C 7.497652 3.587492 1.341100 4.989670 4.889452 24 C 3.981711 7.622167 11.115966 5.148938 6.607671 25 C 7.097320 5.189077 6.299902 4.032900 2.089294 26 C 4.705617 8.723600 12.422919 6.530066 7.787360 27 C 4.969234 8.021932 11.039889 4.836889 6.613706 28 C 6.079622 9.991936 13.521644 7.446020 8.793714 29 C 6.287466 9.383052 12.256746 6.008756 7.769288 30 C 6.759652 10.288776 13.447117 7.223057 8.786423 31 C 8.190701 11.681693 14.707671 8.451492 10.024791 32 H 2.775365 2.359800 6.080368 3.304477 4.075937 33 H 3.333760 3.904257 7.418954 2.568570 2.075293 34 H 3.345676 2.317416 6.386087 3.352815 2.059547 35 H 4.388122 4.966109 6.945641 2.534344 5.202488 36 H 4.788042 3.924483 5.468135 3.116046 5.151324 37 H 3.828405 4.628657 7.092913 3.850185 5.928673 38 H 5.212619 4.584346 6.350347 0.972479 2.488982 39 H 6.458480 4.491697 4.493331 2.328833 3.847211 40 H 6.948803 2.570492 2.608307 5.836298 5.085399 41 H 8.352980 5.191127 2.597614 4.753070 5.391351 42 H 5.822515 3.153643 5.824281 4.845720 2.128128 43 H 2.452407 6.815434 11.105748 6.150532 6.683356 44 H 8.043406 6.191067 6.754871 4.633644 3.130154 45 H 4.439186 8.713606 12.667313 7.040220 8.077718 46 H 4.898609 7.389166 10.111831 3.884263 5.898901 47 H 6.780168 10.857903 14.518146 8.492502 9.728750 48 H 7.108583 9.847044 12.367209 6.149766 8.032427 6 7 8 9 10 6 N 0.000000 7 N 5.130919 0.000000 8 N 6.980530 2.254732 0.000000 9 N 7.612556 10.699853 12.770391 0.000000 10 C 3.203628 2.980985 4.423807 10.334758 0.000000 11 C 2.491395 4.471433 5.864441 10.046041 1.558370 12 C 3.551617 2.430255 3.603260 10.354576 1.549021 13 C 4.652360 3.361771 4.202700 11.780567 1.536051 14 C 3.034288 5.406981 6.925687 10.126986 2.553768 15 C 1.297407 4.929717 6.487639 8.869611 2.547009 16 C 5.509507 4.205498 4.389189 12.886160 2.574262 17 C 5.476059 3.643739 4.508639 12.167779 2.548451 18 C 1.379251 6.027498 7.803016 6.864942 4.411317 19 C 6.842407 5.099445 4.859157 14.184464 3.864160 20 C 6.815582 4.634051 4.966270 13.523984 3.842700 21 C 6.049628 2.199961 1.323578 12.302922 3.533833 22 C 2.314095 6.502289 7.985050 7.766430 4.791600 23 C 7.380829 5.252898 5.109900 14.449826 4.328407 24 C 2.458192 6.739636 8.670701 5.389408 5.516245 25 C 6.441329 1.321889 1.355325 11.805168 4.084894 26 C 3.736434 7.972551 9.819265 4.831812 6.818419 27 C 2.840821 6.466483 8.571273 4.832351 5.548097 28 C 4.874104 8.819828 10.746379 3.509400 7.911801 29 C 4.223570 7.480132 9.614824 3.509774 6.842174 30 C 5.069662 8.601201 10.654065 2.595168 7.923008 31 C 6.470801 9.732330 11.800931 1.159979 9.244505 32 H 3.327862 4.961237 5.978605 10.940028 2.140828 33 H 2.964275 2.720563 4.199084 9.369600 2.164690 34 H 3.991388 3.305010 3.916893 10.998923 2.197758 35 H 2.807954 5.334542 7.110154 9.345896 2.829937 36 H 4.068343 5.511994 6.829728 11.090537 2.771087 37 H 3.274846 6.411647 7.883286 10.193348 3.500326 38 H 3.769901 1.992709 4.082302 9.653629 1.934944 39 H 5.247340 3.539230 4.825093 11.463995 2.713480 40 H 7.577886 5.922411 5.387056 15.027546 4.725723 41 H 7.555151 5.217341 5.567434 13.929936 4.711460 42 H 6.375645 3.227819 2.152744 12.898948 3.925090 43 H 3.356690 7.350459 8.732542 7.731338 5.807761 44 H 7.162589 2.101113 2.150377 12.004098 4.923800 45 H 4.091816 8.427059 10.126760 5.633724 7.125212 46 H 2.471396 5.654808 7.825874 5.649979 4.746364 47 H 5.836928 9.799363 11.666173 3.492152 8.899341 48 H 4.855786 7.566991 9.756137 3.492468 7.155656 11 12 13 14 15 11 C 0.000000 12 C 2.550062 0.000000 13 C 2.526797 2.528198 0.000000 14 C 1.532173 3.910947 3.075516 0.000000 15 C 1.507545 2.900704 3.870980 2.495385 0.000000 16 C 3.166860 3.088392 1.393934 3.837826 4.491981 17 C 3.567310 3.638272 1.394812 3.628626 4.912855 18 C 3.672812 4.411941 5.890284 4.293198 2.217715 19 C 4.447768 4.387689 2.448923 4.861040 5.831783 20 C 4.744906 4.797776 2.438493 4.689840 6.168831 21 C 4.829733 2.528357 3.456137 6.032710 5.414111 22 C 3.915525 4.551039 6.182009 4.770747 2.436335 23 C 5.075651 5.073086 2.792456 5.193937 6.529484 24 C 4.940989 5.524146 7.021282 5.352333 3.585997 25 C 5.612309 3.475168 4.082287 6.530963 6.171879 26 C 6.160516 6.701659 8.326349 6.589912 4.722853 27 C 5.225293 5.713461 7.009685 5.439419 4.126209 28 C 7.354223 7.815756 9.424139 7.674969 5.972721 29 C 6.586740 6.983578 8.278120 6.707515 5.510955 30 C 7.538245 7.939359 9.404055 7.726962 6.302891 31 C 8.918922 9.263060 10.705785 9.040860 7.719988 32 H 1.093377 2.820627 2.635244 2.149431 2.110243 33 H 2.842386 1.091652 3.462441 4.184186 2.624601 34 H 2.746609 1.088995 2.863211 4.224850 3.072615 35 H 2.167525 4.191488 3.541648 1.090527 2.755516 36 H 2.171123 4.245432 2.704207 1.092566 3.447574 37 H 2.163729 4.706155 4.018003 1.092472 2.726535 38 H 3.224491 2.424356 2.713487 3.780525 3.754999 39 H 3.754974 3.880014 2.130374 3.634237 4.939160 40 H 5.160630 5.067939 3.424304 5.641538 6.474444 41 H 5.626057 5.705733 3.422478 5.392761 7.024596 42 H 4.988133 2.864266 3.752818 6.272200 5.569336 43 H 4.950355 5.421672 7.181568 5.813971 3.495951 44 H 6.467409 4.458291 4.880189 7.254180 7.021289 45 H 6.339564 6.917761 8.606936 6.864769 4.846655 46 H 4.581787 5.068614 6.149142 4.722765 3.725921 47 H 8.289783 8.740437 10.415190 8.631771 6.866418 48 H 7.053589 7.384468 8.514228 7.060759 6.143993 16 17 18 19 20 16 C 0.000000 17 C 2.370080 0.000000 18 C 6.630597 6.796910 0.000000 19 C 1.383851 2.783045 7.992362 0.000000 20 C 2.756256 1.390740 8.135803 2.424632 0.000000 21 C 3.512129 4.145817 6.839475 4.231217 4.778706 22 C 6.655482 7.280739 1.367548 8.010953 8.550965 23 C 2.364929 2.384064 8.635425 1.385984 1.384941 24 C 7.900704 7.770011 1.475753 9.254210 9.142866 25 C 4.684182 4.171183 7.312178 5.295261 4.833782 26 C 9.123808 9.134363 2.510080 10.489211 10.501734 27 C 8.074542 7.529709 2.484101 9.380808 8.907700 28 C 10.313168 10.123096 3.780518 11.671218 11.503305 29 C 9.393304 8.695213 3.763710 10.681362 10.061559 30 C 10.435310 9.928443 4.269810 11.759973 11.305666 31 C 11.783061 11.147788 5.704976 13.092693 12.514539 32 H 2.751561 3.851431 4.310091 3.981766 4.821683 33 H 4.138214 4.472172 3.620071 5.461152 5.724105 34 H 2.923605 4.159879 4.699283 4.202425 5.157386 35 H 4.564375 3.834609 4.109719 5.586419 4.990845 36 H 3.375523 3.006657 5.356433 4.162685 3.855622 37 H 4.557038 4.632030 4.321775 5.525633 5.585842 38 H 3.997398 2.871952 4.913394 5.045271 4.186331 39 H 3.350835 1.082975 6.587616 3.865984 2.145407 40 H 2.151581 3.865432 8.647475 1.082442 3.409933 41 H 3.839299 2.163335 8.902339 3.399863 1.083115 42 H 3.413622 4.632787 7.091087 4.059785 5.146049 43 H 7.572749 8.317790 2.212447 8.917946 9.575168 44 H 5.568579 4.710075 8.038151 6.063157 5.263790 45 H 9.261420 9.535447 2.740456 10.627567 10.875756 46 H 7.298152 6.559189 2.673328 8.562093 7.928680 47 H 11.252249 11.158004 4.654826 12.618028 12.535988 48 H 9.719001 8.766061 4.630876 10.953109 10.100001 21 22 23 24 25 21 C 0.000000 22 C 6.887841 0.000000 23 C 4.792565 8.844354 0.000000 24 C 7.843955 2.538029 9.783592 0.000000 25 C 2.091314 7.716143 5.336455 8.016851 0.000000 26 C 8.966854 3.031263 11.090681 1.400536 9.217191 27 C 7.916437 3.764053 9.722022 1.400299 7.727913 28 C 9.997936 4.411505 12.189200 2.421700 10.036832 29 C 9.064175 4.946961 10.952354 2.422022 8.683218 30 C 10.042773 5.208201 12.127930 2.794241 9.795639 31 C 11.274954 6.619422 13.399602 4.229430 10.876444 32 H 4.832780 4.221178 4.846820 5.693956 5.970456 33 H 3.239055 3.841389 6.110350 4.618285 3.884803 34 H 2.644365 4.519384 5.146121 5.958186 4.136164 35 H 6.343325 4.880540 5.735727 4.917883 6.513332 36 H 6.019521 5.791994 4.337775 6.412919 6.495043 37 H 6.910460 4.657550 5.955797 5.393111 7.551682 38 H 3.704663 5.656271 5.087032 5.589318 3.184411 39 H 4.595108 7.261722 3.369147 7.390016 4.181638 40 H 4.721920 8.516170 2.161381 9.973855 6.026031 41 H 5.582953 9.420841 2.144222 9.812258 5.307278 42 H 1.080330 6.935708 4.874943 8.214644 3.150651 43 H 7.626906 1.079885 9.814571 2.942974 8.520820 44 H 3.135572 8.553280 5.899594 8.607002 1.080413 45 H 9.180147 2.743764 11.344355 2.162248 9.655258 46 H 7.229617 4.026304 8.807963 2.146578 6.922376 47 H 10.896444 5.074448 13.184627 3.404355 10.997662 48 H 9.333750 5.885401 11.093721 3.404991 8.715304 26 27 28 29 30 26 C 0.000000 27 C 2.413630 0.000000 28 C 1.385478 2.788390 0.000000 29 C 2.788731 1.385925 2.426182 0.000000 30 C 2.408171 2.407874 1.399927 1.399312 0.000000 31 C 3.720017 3.720303 2.454023 2.454138 1.435189 32 H 6.804266 6.148850 8.074021 7.527356 8.391006 33 H 5.755873 4.832535 6.831150 6.070726 6.966906 34 H 7.022423 6.365827 8.230146 7.675721 8.518698 35 H 6.213642 4.758850 7.164486 5.939725 7.047741 36 H 7.671140 6.420356 8.739711 7.659145 8.735701 37 H 6.494806 5.651039 7.608531 6.897939 7.785573 38 H 6.947441 5.180510 7.789389 6.256697 7.490403 39 H 8.782948 6.971591 9.663905 8.044426 9.336813 40 H 11.150799 10.208075 12.381554 11.535893 12.559059 41 H 11.194059 9.449475 12.122838 10.524709 11.819646 42 H 9.269282 8.452918 10.382528 9.658264 10.559962 43 H 2.928840 4.300372 4.257627 5.300997 5.283407 44 H 9.811045 8.167659 10.523414 9.003979 10.155488 45 H 1.084265 3.402139 2.131644 3.872836 3.385076 46 H 3.392249 1.083444 3.871780 2.146045 3.393316 47 H 2.146711 3.872348 1.083974 3.408159 2.157642 48 H 3.872802 2.147695 3.408137 1.084078 2.156818 31 32 33 34 35 31 C 0.000000 32 H 9.797667 0.000000 33 H 8.281372 3.311455 0.000000 34 H 9.883080 2.593752 1.778260 0.000000 35 H 8.296989 3.058453 4.283789 4.731246 0.000000 36 H 10.023265 2.492738 4.743812 4.530616 1.775886 37 H 9.104335 2.474322 4.898278 4.856896 1.774408 38 H 8.657457 4.034950 2.572950 3.479203 3.481438 39 H 10.487174 4.307398 4.508357 4.617041 3.520855 40 H 13.918503 4.511741 6.141336 4.677896 6.461850 41 H 12.964941 5.797767 6.571213 6.157154 5.547008 42 H 11.840370 4.756728 3.632186 2.540574 6.742449 43 H 6.623356 5.156459 4.671782 5.293623 5.938630 44 H 11.141164 6.907453 4.775123 5.187843 7.120131 45 H 4.583603 6.829142 6.008466 7.073630 6.647611 46 H 4.597350 5.588950 4.290536 5.832841 3.954506 47 H 2.675886 8.948077 7.744430 9.087102 8.165550 48 H 2.675779 8.059251 6.523142 8.180035 6.183506 36 37 38 39 40 36 H 0.000000 37 H 1.772359 0.000000 38 H 3.979586 4.815639 0.000000 39 H 3.152823 4.691923 2.393003 0.000000 40 H 4.970451 6.179088 6.022815 4.948349 0.000000 41 H 4.520773 6.287421 4.733214 2.493991 4.298031 42 H 6.245923 7.043078 4.522182 5.253558 4.318832 43 H 6.830564 5.624120 6.644808 8.319539 9.355885 44 H 7.182627 8.307738 3.708227 4.556042 6.824848 45 H 7.952695 6.659889 7.498440 9.294750 11.201330 46 H 5.626843 5.093782 4.224141 5.944931 9.441689 47 H 9.708582 8.495856 8.834946 10.724693 13.291069 48 H 7.928192 7.343868 6.313322 8.009747 11.864959 41 42 43 44 45 41 H 0.000000 42 H 6.041021 0.000000 43 H 10.464013 7.606774 0.000000 44 H 5.537531 4.166555 9.360964 0.000000 45 H 11.637796 9.360671 2.293173 10.330805 0.000000 46 H 8.426332 7.835092 4.767351 7.332115 4.294953 47 H 13.175898 11.234451 4.713928 11.494432 2.454681 48 H 10.460186 10.021244 6.317208 8.913099 4.956878 46 47 48 46 H 0.000000 47 H 4.955743 0.000000 48 H 2.478137 4.303211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834111 0.0627066 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9159716881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8738549034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000010 0.000132 0.000107 Rot= 1.000000 0.000012 0.000006 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3507. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2699 1515. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606606 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018775 -0.000014459 0.000026901 2 9 -0.000000585 -0.000001653 0.000000749 3 9 -0.000001420 0.000000584 -0.000003556 4 8 -0.000028444 0.000008320 -0.000002759 5 7 0.000010320 0.000007159 -0.000022745 6 7 -0.000000300 -0.000004899 -0.000039909 7 7 -0.000008933 -0.000030440 0.000009249 8 7 -0.000042186 0.000045416 0.000024359 9 7 0.000030493 0.000015675 -0.000013793 10 6 0.000006794 0.000019147 -0.000013640 11 6 -0.000002182 -0.000013475 0.000012961 12 6 0.000007901 -0.000005138 0.000015919 13 6 0.000009177 -0.000001419 0.000053117 14 6 0.000001456 0.000011749 0.000017775 15 6 -0.000004263 0.000008947 -0.000030029 16 6 0.000006829 0.000009708 -0.000033230 17 6 -0.000011884 -0.000004222 -0.000013258 18 6 0.000021729 -0.000009010 0.000011316 19 6 -0.000005525 -0.000004461 0.000000706 20 6 0.000018876 0.000013142 -0.000009721 21 6 0.000000373 -0.000004974 -0.000007304 22 6 -0.000022095 0.000006391 -0.000010284 23 6 -0.000009390 -0.000003765 0.000021479 24 6 -0.000018956 0.000012543 -0.000003830 25 6 0.000026466 -0.000016784 0.000007505 26 6 -0.000013720 -0.000021760 0.000014212 27 6 0.000000069 -0.000009650 0.000028231 28 6 0.000042918 0.000014029 -0.000014483 29 6 -0.000004131 0.000018490 -0.000032820 30 6 -0.000001727 -0.000005266 0.000018900 31 6 -0.000037440 -0.000020017 0.000014525 32 1 -0.000002737 0.000004599 -0.000012129 33 1 -0.000005126 0.000000138 0.000001390 34 1 0.000007654 -0.000009693 0.000004536 35 1 0.000002271 0.000001538 -0.000012129 36 1 0.000002440 0.000001467 -0.000001607 37 1 0.000000319 0.000000789 -0.000001378 38 1 0.000009636 -0.000007548 0.000009507 39 1 -0.000002256 0.000004917 -0.000003497 40 1 0.000001275 0.000000109 0.000000531 41 1 0.000001516 0.000003320 0.000000419 42 1 0.000007718 -0.000016047 -0.000004644 43 1 -0.000003187 -0.000003779 -0.000000355 44 1 0.000000070 0.000000667 0.000008814 45 1 0.000001132 -0.000000112 -0.000014171 46 1 -0.000001878 0.000003843 -0.000003854 47 1 -0.000006596 -0.000002198 -0.000004643 48 1 -0.000001244 -0.000001918 0.000006664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053117 RMS 0.000014976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038346 RMS 0.000008537 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= -1.47D-07 DEPred=-1.72D-07 R= 8.54D-01 Trust test= 8.54D-01 RLast= 5.50D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00221 0.00349 0.00524 0.00692 0.00752 Eigenvalues --- 0.00937 0.01065 0.01255 0.01509 0.01599 Eigenvalues --- 0.01647 0.01737 0.01792 0.01831 0.02017 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02176 Eigenvalues --- 0.02189 0.02194 0.02204 0.02215 0.02216 Eigenvalues --- 0.02219 0.02246 0.02253 0.02278 0.02282 Eigenvalues --- 0.02291 0.02417 0.02466 0.02501 0.02542 Eigenvalues --- 0.02685 0.03224 0.03822 0.04900 0.05052 Eigenvalues --- 0.05422 0.05612 0.05682 0.05845 0.06240 Eigenvalues --- 0.07031 0.07567 0.08024 0.09266 0.12726 Eigenvalues --- 0.14740 0.15935 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16062 0.16084 0.16212 0.17035 Eigenvalues --- 0.17540 0.19086 0.20289 0.22006 0.22326 Eigenvalues --- 0.22673 0.22942 0.23339 0.23629 0.24002 Eigenvalues --- 0.24148 0.24525 0.24893 0.24974 0.25003 Eigenvalues --- 0.25098 0.25295 0.25588 0.25866 0.26603 Eigenvalues --- 0.27524 0.28406 0.28969 0.29418 0.30330 Eigenvalues --- 0.30997 0.32106 0.32992 0.34006 0.34501 Eigenvalues --- 0.34528 0.34549 0.34634 0.34895 0.35235 Eigenvalues --- 0.35373 0.35464 0.35490 0.35522 0.35617 Eigenvalues --- 0.35673 0.35746 0.35892 0.35948 0.36044 Eigenvalues --- 0.36395 0.39418 0.40193 0.41961 0.42574 Eigenvalues --- 0.43094 0.43298 0.44950 0.45890 0.46550 Eigenvalues --- 0.46749 0.47127 0.47604 0.47686 0.47821 Eigenvalues --- 0.48171 0.48350 0.49537 0.49695 0.52514 Eigenvalues --- 0.52986 0.53901 0.54911 0.56395 0.60506 Eigenvalues --- 0.62171 0.65309 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.52353415D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24048 0.10858 -0.17144 -0.12605 -0.03029 RFO-DIIS coefs: -0.02170 -0.00793 0.00657 -0.00152 0.00331 Iteration 1 RMS(Cart)= 0.00101097 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29754 0.00002 -0.00001 0.00006 0.00005 3.29759 R2 3.24200 -0.00002 0.00006 -0.00009 -0.00003 3.24197 R3 2.55536 0.00000 0.00001 -0.00001 -0.00000 2.55536 R4 2.53431 0.00000 -0.00005 0.00003 -0.00002 2.53429 R5 2.65837 -0.00001 -0.00001 -0.00001 -0.00001 2.65836 R6 1.83772 -0.00001 0.00002 -0.00002 -0.00000 1.83772 R7 2.55775 -0.00003 0.00001 -0.00007 -0.00006 2.55770 R8 2.73938 -0.00000 -0.00001 0.00001 -0.00000 2.73938 R9 2.53316 0.00000 0.00001 -0.00000 0.00001 2.53317 R10 2.45174 0.00001 -0.00001 0.00003 0.00002 2.45177 R11 2.60641 0.00002 -0.00003 0.00004 0.00001 2.60642 R12 2.49801 0.00000 0.00001 0.00000 0.00001 2.49802 R13 2.50120 0.00002 -0.00003 0.00005 0.00002 2.50122 R14 2.56119 0.00002 -0.00003 0.00005 0.00002 2.56121 R15 2.19204 0.00004 -0.00001 0.00003 0.00002 2.19206 R16 2.94489 -0.00000 0.00006 -0.00005 0.00001 2.94491 R17 2.92723 -0.00001 0.00001 -0.00003 -0.00002 2.92721 R18 2.90272 -0.00001 0.00004 -0.00005 -0.00001 2.90271 R19 2.89539 -0.00002 0.00004 -0.00007 -0.00003 2.89536 R20 2.84885 -0.00001 0.00001 -0.00003 -0.00002 2.84883 R21 2.06618 -0.00001 -0.00000 -0.00002 -0.00002 2.06617 R22 2.06292 -0.00000 0.00001 -0.00002 -0.00001 2.06291 R23 2.05790 0.00000 -0.00001 0.00001 0.00000 2.05790 R24 2.63415 -0.00002 0.00003 -0.00005 -0.00002 2.63414 R25 2.63581 0.00002 -0.00002 0.00004 0.00002 2.63583 R26 2.06080 0.00001 -0.00001 0.00003 0.00001 2.06081 R27 2.06465 -0.00000 -0.00000 -0.00001 -0.00001 2.06464 R28 2.06447 0.00000 -0.00001 0.00000 -0.00000 2.06447 R29 2.61510 0.00000 -0.00003 0.00002 -0.00002 2.61508 R30 2.62812 -0.00001 0.00001 -0.00002 -0.00001 2.62811 R31 2.04653 0.00000 0.00000 0.00000 0.00001 2.04653 R32 2.58429 -0.00000 -0.00000 -0.00000 -0.00000 2.58429 R33 2.78877 -0.00001 0.00002 -0.00004 -0.00002 2.78875 R34 2.61913 -0.00000 0.00004 -0.00002 0.00002 2.61915 R35 2.04552 -0.00000 0.00001 -0.00000 0.00000 2.04552 R36 2.61716 0.00002 -0.00002 0.00003 0.00002 2.61718 R37 2.04679 -0.00000 0.00001 -0.00000 0.00000 2.04679 R38 2.04153 -0.00000 0.00000 -0.00002 -0.00001 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 0.00001 -0.00001 0.00003 0.00001 2.64664 R41 2.64618 -0.00001 0.00004 -0.00004 -0.00000 2.64618 R42 2.04168 -0.00000 0.00000 -0.00001 -0.00001 2.04168 R43 2.61817 0.00003 -0.00003 0.00006 0.00003 2.61820 R44 2.04896 -0.00001 0.00002 -0.00004 -0.00002 2.04894 R45 2.61902 0.00001 -0.00002 0.00002 -0.00001 2.61901 R46 2.04741 0.00000 -0.00001 0.00001 0.00000 2.04742 R47 2.64548 -0.00001 0.00003 -0.00002 0.00000 2.64548 R48 2.04841 -0.00001 0.00001 -0.00002 -0.00001 2.04840 R49 2.64432 0.00001 0.00000 0.00003 0.00003 2.64434 R50 2.04861 -0.00001 0.00002 -0.00003 -0.00001 2.04860 R51 2.71211 -0.00001 -0.00001 -0.00002 -0.00003 2.71209 A1 1.56203 -0.00001 0.00001 -0.00003 -0.00002 1.56201 A2 1.87492 -0.00000 -0.00004 -0.00002 -0.00006 1.87487 A3 2.09755 -0.00001 0.00008 -0.00003 0.00005 2.09760 A4 1.91103 0.00000 -0.00001 -0.00000 -0.00001 1.91102 A5 2.26764 0.00000 -0.00001 0.00002 0.00002 2.26765 A6 1.95235 -0.00002 0.00003 -0.00009 -0.00006 1.95229 A7 1.79219 -0.00000 0.00003 -0.00004 -0.00001 1.79218 A8 1.79133 -0.00004 0.00008 -0.00016 -0.00008 1.79125 A9 1.87550 0.00001 0.00001 0.00006 0.00007 1.87556 A10 1.90159 0.00000 -0.00000 0.00006 0.00006 1.90165 A11 1.92935 -0.00001 0.00005 -0.00007 -0.00002 1.92933 A12 1.92507 -0.00001 0.00002 -0.00007 -0.00005 1.92501 A13 1.91083 0.00000 -0.00004 -0.00001 -0.00006 1.91078 A14 1.92104 0.00000 -0.00003 0.00003 -0.00000 1.92104 A15 1.94502 0.00001 -0.00002 0.00007 0.00005 1.94507 A16 1.96072 0.00000 0.00001 -0.00000 0.00001 1.96073 A17 1.85611 -0.00001 -0.00001 -0.00006 -0.00007 1.85604 A18 1.92602 -0.00001 0.00002 -0.00006 -0.00003 1.92598 A19 1.89806 -0.00000 0.00003 -0.00003 0.00000 1.89806 A20 1.87421 0.00001 -0.00004 0.00008 0.00004 1.87425 A21 1.93210 -0.00003 0.00002 -0.00009 -0.00007 1.93204 A22 1.89685 0.00000 0.00009 -0.00005 0.00004 1.89688 A23 1.87790 0.00002 -0.00008 0.00013 0.00004 1.87794 A24 1.90042 0.00001 0.00001 0.00001 0.00002 1.90044 A25 1.94868 0.00000 -0.00005 0.00003 -0.00002 1.94866 A26 1.90709 -0.00001 0.00002 -0.00003 -0.00001 1.90708 A27 2.14453 0.00003 -0.00005 0.00008 0.00003 2.14456 A28 2.10715 -0.00002 0.00003 -0.00005 -0.00002 2.10713 A29 2.03149 -0.00001 0.00001 -0.00003 -0.00001 2.03147 A30 1.92573 0.00001 -0.00006 0.00008 0.00003 1.92576 A31 1.92860 -0.00000 -0.00000 -0.00001 -0.00001 1.92859 A32 1.91849 -0.00001 0.00001 -0.00004 -0.00004 1.91846 A33 1.90019 -0.00000 0.00002 -0.00002 0.00000 1.90020 A34 1.89799 -0.00000 0.00002 -0.00001 0.00002 1.89801 A35 1.89218 0.00000 0.00001 -0.00001 -0.00000 1.89217 A36 1.98574 0.00001 -0.00002 0.00005 0.00003 1.98578 A37 2.11344 -0.00002 0.00005 -0.00009 -0.00003 2.11340 A38 2.18396 0.00001 -0.00003 0.00003 0.00000 2.18396 A39 2.08224 -0.00000 0.00001 -0.00003 -0.00002 2.08223 A40 2.04241 -0.00001 0.00001 -0.00001 -0.00000 2.04241 A41 2.15852 0.00001 -0.00002 0.00004 0.00002 2.15854 A42 2.13255 0.00000 -0.00000 0.00001 0.00001 2.13257 A43 2.06018 0.00000 -0.00004 0.00005 0.00001 2.06018 A44 2.09043 -0.00001 0.00004 -0.00006 -0.00002 2.09041 A45 2.00369 0.00001 0.00001 0.00002 0.00004 2.00373 A46 2.07384 -0.00001 0.00004 -0.00003 0.00001 2.07384 A47 2.20558 0.00000 -0.00005 0.00000 -0.00004 2.20554 A48 2.04654 -0.00000 0.00002 -0.00002 0.00000 2.04654 A49 2.11169 0.00000 0.00003 -0.00001 0.00002 2.11170 A50 2.12495 0.00000 -0.00005 0.00003 -0.00002 2.12494 A51 2.06628 -0.00000 0.00000 -0.00000 -0.00000 2.06627 A52 2.12003 -0.00000 0.00002 -0.00002 -0.00000 2.12003 A53 2.09687 0.00000 -0.00002 0.00003 0.00000 2.09688 A54 1.92751 0.00002 -0.00004 0.00009 0.00005 1.92756 A55 2.14159 -0.00002 0.00005 -0.00013 -0.00009 2.14150 A56 2.21406 0.00001 -0.00000 0.00004 0.00004 2.21410 A57 1.92093 0.00001 -0.00003 0.00004 0.00001 1.92095 A58 2.11076 -0.00001 0.00009 -0.00007 0.00002 2.11077 A59 2.25140 -0.00000 -0.00006 0.00003 -0.00003 2.25137 A60 2.06821 0.00001 -0.00001 0.00002 0.00001 2.06822 A61 2.08400 -0.00000 0.00003 -0.00002 0.00000 2.08400 A62 2.13098 -0.00000 -0.00001 -0.00000 -0.00001 2.13097 A63 2.12095 0.00001 -0.00005 0.00005 -0.00000 2.12094 A64 2.08481 -0.00001 0.00001 -0.00003 -0.00003 2.08478 A65 2.07743 0.00000 0.00004 -0.00001 0.00003 2.07746 A66 2.00258 0.00002 -0.00006 0.00011 0.00005 2.00263 A67 2.12368 -0.00001 0.00001 -0.00005 -0.00004 2.12364 A68 2.15692 -0.00001 0.00005 -0.00006 -0.00001 2.15691 A69 2.10729 -0.00000 -0.00002 0.00000 -0.00002 2.10727 A70 2.10187 0.00000 -0.00003 0.00001 -0.00001 2.10186 A71 2.07395 0.00000 0.00005 -0.00002 0.00003 2.07398 A72 2.10749 0.00001 -0.00004 0.00004 0.00000 2.10750 A73 2.07772 -0.00000 -0.00001 0.00001 -0.00000 2.07772 A74 2.09797 -0.00001 0.00006 -0.00006 -0.00000 2.09797 A75 2.08856 -0.00001 0.00000 -0.00003 -0.00003 2.08853 A76 2.09901 0.00000 0.00002 -0.00001 0.00001 2.09903 A77 2.09559 0.00001 -0.00002 0.00004 0.00002 2.09561 A78 2.08835 -0.00001 0.00001 -0.00005 -0.00004 2.08831 A79 2.09983 0.00000 0.00000 0.00001 0.00002 2.09985 A80 2.09500 0.00001 -0.00002 0.00004 0.00002 2.09503 A81 2.09721 0.00001 0.00000 0.00005 0.00005 2.09727 A82 2.09253 -0.00001 -0.00002 -0.00002 -0.00004 2.09249 A83 2.09344 -0.00000 0.00002 -0.00003 -0.00001 2.09343 A84 3.14156 -0.00000 0.00043 -0.00034 0.00009 3.14165 A85 3.14110 -0.00001 0.00003 -0.00029 -0.00026 3.14084 D1 0.00678 0.00000 -0.00004 0.00017 0.00014 0.00692 D2 3.13894 0.00000 -0.00002 -0.00001 -0.00002 3.13891 D3 -0.00519 -0.00000 0.00003 -0.00014 -0.00011 -0.00530 D4 3.12287 -0.00000 -0.00005 -0.00008 -0.00013 3.12274 D5 -2.84368 0.00001 -0.00065 0.00032 -0.00033 -2.84400 D6 -0.75792 0.00000 -0.00062 0.00031 -0.00032 -0.75823 D7 1.35521 0.00001 -0.00063 0.00034 -0.00029 1.35492 D8 3.03690 0.00001 0.00041 0.00020 0.00062 3.03752 D9 0.00973 0.00001 -0.00014 0.00029 0.00014 0.00987 D10 -1.02778 0.00000 0.00043 -0.00009 0.00034 -1.02744 D11 1.05861 -0.00000 0.00051 -0.00016 0.00035 1.05896 D12 3.12173 0.00000 0.00053 -0.00015 0.00038 3.12211 D13 1.97300 0.00000 0.00112 -0.00019 0.00092 1.97393 D14 -2.22379 -0.00000 0.00119 -0.00026 0.00093 -2.22286 D15 -0.16067 0.00000 0.00122 -0.00026 0.00096 -0.15971 D16 -0.01589 -0.00001 0.00016 -0.00030 -0.00014 -0.01603 D17 3.13234 -0.00001 0.00001 -0.00019 -0.00019 3.13215 D18 -3.02843 -0.00001 -0.00047 -0.00020 -0.00067 -3.02910 D19 0.11980 -0.00001 -0.00063 -0.00009 -0.00072 0.11908 D20 -0.00631 -0.00000 0.00003 -0.00015 -0.00013 -0.00644 D21 -3.13802 -0.00000 0.00001 0.00003 0.00004 -3.13798 D22 0.00219 0.00000 -0.00000 0.00004 0.00004 0.00223 D23 -3.12671 0.00000 0.00008 0.00007 0.00015 -3.12657 D24 -0.00070 -0.00001 0.00008 -0.00019 -0.00011 -0.00080 D25 3.13555 -0.00000 0.00009 -0.00011 -0.00002 3.13553 D26 0.01430 0.00001 -0.00010 0.00017 0.00007 0.01437 D27 -3.13427 0.00000 0.00006 0.00006 0.00012 -3.13415 D28 -0.00842 -0.00000 0.00001 0.00002 0.00003 -0.00840 D29 3.13863 -0.00000 -0.00000 -0.00006 -0.00006 3.13857 D30 -0.92124 0.00001 0.00004 0.00000 0.00004 -0.92120 D31 1.25045 -0.00000 0.00006 -0.00002 0.00004 1.25049 D32 -2.98712 0.00000 0.00002 0.00004 0.00006 -2.98706 D33 -2.99194 0.00000 0.00002 -0.00007 -0.00004 -2.99199 D34 -0.82025 -0.00001 0.00005 -0.00009 -0.00004 -0.82029 D35 1.22537 -0.00000 0.00000 -0.00003 -0.00003 1.22534 D36 1.17485 -0.00000 0.00008 -0.00006 0.00003 1.17488 D37 -2.93664 -0.00001 0.00011 -0.00008 0.00003 -2.93661 D38 -0.89102 -0.00000 0.00006 -0.00002 0.00004 -0.89098 D39 1.23024 -0.00001 0.00024 -0.00012 0.00012 1.23036 D40 -0.85400 -0.00000 0.00011 -0.00001 0.00011 -0.85389 D41 -2.96120 -0.00000 0.00011 0.00001 0.00012 -2.96108 D42 -2.99826 -0.00000 0.00026 -0.00005 0.00021 -2.99805 D43 1.20069 0.00000 0.00013 0.00006 0.00020 1.20088 D44 -0.90651 0.00000 0.00013 0.00007 0.00021 -0.90631 D45 -0.88796 0.00000 0.00019 -0.00009 0.00011 -0.88785 D46 -2.97220 0.00001 0.00007 0.00002 0.00009 -2.97211 D47 1.20379 0.00000 0.00007 0.00004 0.00010 1.20389 D48 -3.07175 0.00000 0.00049 -0.00015 0.00035 -3.07140 D49 0.06317 0.00000 0.00042 0.00008 0.00049 0.06367 D50 1.14861 -0.00000 0.00047 -0.00017 0.00031 1.14891 D51 -1.99966 0.00000 0.00040 0.00006 0.00045 -1.99921 D52 -0.97021 0.00000 0.00050 -0.00009 0.00041 -0.96980 D53 2.16471 0.00001 0.00043 0.00013 0.00056 2.16526 D54 1.11882 0.00000 0.00029 -0.00020 0.00009 1.11891 D55 -0.98354 -0.00000 0.00030 -0.00022 0.00008 -0.98346 D56 -3.07126 0.00000 0.00029 -0.00018 0.00011 -3.07115 D57 -1.07226 -0.00000 0.00027 -0.00020 0.00007 -1.07219 D58 3.10857 -0.00000 0.00028 -0.00023 0.00005 3.10862 D59 1.02085 0.00000 0.00027 -0.00018 0.00009 1.02094 D60 -3.12383 -0.00000 0.00028 -0.00024 0.00004 -3.12379 D61 1.05700 -0.00000 0.00029 -0.00027 0.00002 1.05702 D62 -1.03072 -0.00000 0.00028 -0.00023 0.00005 -1.03066 D63 1.92929 -0.00000 0.00029 0.00006 0.00035 1.92964 D64 -1.22287 -0.00000 0.00031 -0.00014 0.00017 -1.22269 D65 -2.17173 0.00001 0.00029 0.00011 0.00040 -2.17133 D66 0.95930 0.00000 0.00031 -0.00009 0.00022 0.95952 D67 -0.10551 0.00000 0.00032 0.00009 0.00041 -0.10510 D68 3.02552 -0.00000 0.00034 -0.00011 0.00023 3.02575 D69 -0.00471 0.00000 -0.00006 0.00009 0.00003 -0.00468 D70 3.13066 0.00000 -0.00006 0.00018 0.00011 3.13077 D71 -3.13990 0.00000 0.00001 -0.00012 -0.00011 -3.14001 D72 -0.00453 0.00000 0.00001 -0.00004 -0.00003 -0.00456 D73 -3.13259 -0.00000 0.00003 -0.00012 -0.00009 -3.13267 D74 0.01648 -0.00000 0.00006 -0.00016 -0.00010 0.01638 D75 0.00275 0.00000 -0.00004 0.00009 0.00005 0.00280 D76 -3.13137 0.00000 -0.00001 0.00005 0.00004 -3.13133 D77 3.13838 -0.00000 0.00001 0.00007 0.00008 3.13845 D78 -0.00169 0.00000 0.00000 0.00006 0.00007 -0.00163 D79 0.00288 -0.00000 0.00001 -0.00001 -0.00000 0.00288 D80 -3.13719 -0.00000 0.00000 -0.00002 -0.00001 -3.13720 D81 0.00051 -0.00000 0.00005 -0.00009 -0.00004 0.00046 D82 -3.14081 0.00000 0.00000 0.00001 0.00001 -3.14080 D83 3.13450 -0.00000 0.00002 -0.00005 -0.00003 3.13447 D84 -0.00682 0.00000 -0.00002 0.00005 0.00003 -0.00679 D85 0.00292 0.00000 -0.00002 0.00009 0.00006 0.00298 D86 -3.12374 0.00000 0.00006 0.00003 0.00009 -3.12365 D87 3.13071 0.00000 -0.00011 0.00006 -0.00005 3.13066 D88 0.00406 -0.00000 -0.00002 -0.00000 -0.00003 0.00403 D89 -2.93137 0.00001 0.00094 0.00056 0.00150 -2.92988 D90 0.21198 0.00001 0.00102 0.00035 0.00137 0.21335 D91 0.22452 0.00001 0.00103 0.00059 0.00162 0.22614 D92 -2.91531 0.00001 0.00111 0.00038 0.00149 -2.91382 D93 -3.14120 -0.00000 0.00002 -0.00006 -0.00004 -3.14124 D94 0.00071 -0.00000 0.00000 0.00001 0.00001 0.00072 D95 -0.00114 -0.00000 0.00002 -0.00005 -0.00003 -0.00117 D96 3.14077 -0.00000 0.00001 0.00002 0.00002 3.14079 D97 3.13959 0.00000 -0.00005 0.00011 0.00006 3.13965 D98 -0.00233 0.00000 -0.00003 0.00004 0.00001 -0.00232 D99 -0.00228 0.00000 -0.00000 0.00001 0.00001 -0.00227 D100 3.13899 -0.00000 0.00001 -0.00006 -0.00005 3.13895 D101 -3.13069 -0.00000 0.00013 -0.00016 -0.00003 -3.13072 D102 0.02378 -0.00000 0.00017 -0.00012 0.00005 0.02382 D103 0.00914 0.00000 0.00005 0.00005 0.00010 0.00924 D104 -3.11957 0.00000 0.00009 0.00009 0.00017 -3.11940 D105 3.13281 0.00000 -0.00012 0.00017 0.00005 3.13285 D106 -0.00622 0.00000 -0.00012 0.00017 0.00005 -0.00617 D107 -0.00707 -0.00000 -0.00004 -0.00003 -0.00008 -0.00714 D108 3.13710 -0.00000 -0.00004 -0.00004 -0.00008 3.13702 D109 -0.00508 -0.00000 -0.00001 -0.00006 -0.00007 -0.00515 D110 -3.14017 0.00000 -0.00001 0.00003 0.00002 -3.14015 D111 3.12384 -0.00000 -0.00005 -0.00009 -0.00014 3.12370 D112 -0.01125 -0.00000 -0.00005 -0.00001 -0.00005 -0.01130 D113 0.00097 0.00000 0.00000 0.00003 0.00003 0.00099 D114 -3.13855 -0.00000 0.00004 -0.00006 -0.00002 -3.13857 D115 3.13996 0.00000 -0.00000 0.00003 0.00003 3.13999 D116 0.00044 -0.00000 0.00004 -0.00005 -0.00001 0.00043 D117 -0.00116 0.00000 -0.00003 0.00005 0.00002 -0.00114 D118 -3.14000 0.00000 -0.00006 0.00012 0.00006 -3.13994 D119 3.13395 -0.00000 -0.00004 -0.00004 -0.00007 3.13387 D120 -0.00490 0.00000 -0.00006 0.00003 -0.00003 -0.00493 D121 0.00320 -0.00000 0.00004 -0.00003 0.00000 0.00321 D122 -3.14114 -0.00000 0.00006 -0.00011 -0.00004 -3.14118 D123 -3.14046 0.00000 -0.00000 0.00005 0.00005 -3.14041 D124 -0.00161 -0.00000 0.00002 -0.00002 0.00000 -0.00161 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005933 0.000006 NO RMS Displacement 0.001011 0.000004 NO Predicted change in Energy=-7.055179D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763131 -1.701402 2.595847 2 9 0 -3.549561 -1.000495 1.766075 3 9 0 -6.991711 -0.956347 -1.399426 4 8 0 -0.814662 0.237450 -1.265326 5 7 0 -2.119798 2.018951 0.701670 6 7 0 1.555956 -1.052593 0.249701 7 7 0 -1.850194 2.725904 -0.420572 8 7 0 -3.659662 3.571741 0.625574 9 7 0 8.633554 0.989177 -1.670952 10 6 0 -1.514108 -0.222013 -0.134577 11 6 0 -0.878539 -1.580607 0.288286 12 6 0 -1.367465 0.817421 1.004506 13 6 0 -2.998670 -0.432717 -0.467927 14 6 0 -0.818556 -2.561060 -0.887565 15 6 0 0.489599 -1.408277 0.897518 16 6 0 -3.942942 -0.806225 0.486992 17 6 0 -3.470786 -0.246719 -1.767172 18 6 0 2.659148 -0.984266 1.074715 19 6 0 -5.285999 -0.988475 0.207699 20 6 0 -4.809949 -0.418946 -2.100525 21 6 0 -3.204217 2.529270 1.302118 22 6 0 2.417586 -1.300516 2.383079 23 6 0 -5.695258 -0.786895 -1.101061 24 6 0 3.954299 -0.574198 0.498306 25 6 0 -2.800674 3.644593 -0.420260 26 6 0 5.151982 -0.722993 1.208898 27 6 0 3.991361 -0.021298 -0.787681 28 6 0 6.357459 -0.320643 0.657056 29 6 0 5.191473 0.382553 -1.351077 30 6 0 6.380147 0.235281 -0.627558 31 6 0 7.626388 0.651837 -1.204697 32 1 0 -1.530040 -1.997817 1.060902 33 1 0 -0.313374 1.081675 1.108214 34 1 0 -1.735499 0.428785 1.952886 35 1 0 -0.159632 -2.177771 -1.667421 36 1 0 -1.814611 -2.713469 -1.309859 37 1 0 -0.436259 -3.526497 -0.548047 38 1 0 -1.013317 1.184106 -1.365780 39 1 0 -2.757972 0.034386 -2.532492 40 1 0 -5.982942 -1.275306 0.984669 41 1 0 -5.163851 -0.272105 -3.113607 42 1 0 -3.613115 2.119945 2.214453 43 1 0 3.102405 -1.307720 3.218017 44 1 0 -2.868776 4.390727 -1.198676 45 1 0 5.152105 -1.167258 2.197955 46 1 0 3.065504 0.089956 -1.339285 47 1 0 7.280052 -0.440613 1.213308 48 1 0 5.211591 0.812298 -2.346130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447371 0.000000 3 F 8.755278 4.676617 0.000000 4 O 4.599700 4.266330 6.292779 0.000000 5 N 5.073482 3.506314 6.082971 2.957397 0.000000 6 N 2.560063 5.326200 8.705831 3.095052 4.811427 7 N 5.960645 4.642772 6.399401 2.824596 1.353475 8 N 7.158849 4.713620 5.975513 4.773576 2.188179 9 N 9.348174 12.814065 15.748260 9.486750 11.060034 10 C 3.850925 2.891640 5.669500 1.406743 2.467405 11 C 2.834521 3.107209 6.372515 2.392305 3.829939 12 C 3.662824 2.940468 6.368460 2.407092 1.449617 13 C 5.014720 2.369940 4.133553 2.419682 2.855004 14 C 3.921084 4.115283 6.398824 2.823894 5.019502 15 C 1.745011 4.151565 7.839017 3.014533 4.311983 16 C 5.234094 1.352237 3.588328 3.734436 3.369208 17 C 6.251247 3.613616 3.610501 2.746136 3.612978 18 C 2.534365 6.247104 9.962993 4.362996 5.656571 19 C 6.542437 2.333216 2.343787 4.864725 4.394707 20 C 7.399989 4.108208 2.353810 4.134094 4.586126 21 C 5.942405 3.576837 5.813173 4.189771 1.340496 22 C 1.715576 6.006459 10.146954 5.111128 5.868037 23 C 7.497616 3.587494 1.341091 4.989638 4.889430 24 C 3.981685 7.622131 11.115870 5.148996 6.607604 25 C 7.097695 5.188231 6.300175 4.033237 2.089265 26 C 4.705626 8.723778 12.422845 6.530319 7.788088 27 C 4.969153 8.021596 11.039765 4.836626 6.612642 28 C 6.079630 9.992055 13.521596 7.446230 8.794292 29 C 6.287391 9.382704 12.256629 6.008500 7.768285 30 C 6.759582 10.288621 13.447020 7.223021 8.786205 31 C 8.190614 11.681504 14.707583 8.451433 10.024539 32 H 2.775347 2.360166 6.080109 3.304470 4.075695 33 H 3.334281 3.903988 7.419027 2.568598 2.075315 34 H 3.345780 2.317016 6.386263 3.352825 2.059577 35 H 4.387924 4.966537 6.945574 2.534569 5.202626 36 H 4.787857 3.925010 5.467893 3.116056 5.151231 37 H 3.827999 4.629092 7.092564 3.850321 5.928582 38 H 5.213100 4.584052 6.350107 0.972477 2.489100 39 H 6.458405 4.491690 4.493322 2.328819 3.847800 40 H 6.948882 2.570498 2.608306 5.836268 5.084889 41 H 8.352836 5.191125 2.597628 4.753024 5.391802 42 H 5.822344 3.153130 5.825685 4.846028 2.128077 43 H 2.452404 6.815510 11.105648 6.150718 6.683573 44 H 8.043829 6.190194 6.755005 4.633955 3.130112 45 H 4.439225 8.713973 12.667198 7.040585 8.079070 46 H 4.898484 7.388601 10.111673 3.883672 5.896938 47 H 6.780211 10.858155 14.518112 8.492808 9.729769 48 H 7.108489 9.846534 12.367090 6.149334 8.030838 6 7 8 9 10 6 N 0.000000 7 N 5.131098 0.000000 8 N 6.980574 2.254781 0.000000 9 N 7.612499 10.699937 12.769763 0.000000 10 C 3.203564 2.980766 4.424229 10.334528 0.000000 11 C 2.491396 4.471312 5.864734 10.046010 1.558377 12 C 3.551489 2.430264 3.603337 10.354128 1.549011 13 C 4.652295 3.361269 4.203372 11.780394 1.536048 14 C 3.034329 5.406880 6.926234 10.127204 2.553806 15 C 1.297418 4.929852 6.487750 8.869545 2.547014 16 C 5.509527 4.204664 4.389309 12.885979 2.574274 17 C 5.475888 3.643644 4.510160 12.167652 2.548444 18 C 1.379257 6.027886 7.802966 6.864889 4.411290 19 C 6.842384 5.098637 4.859543 14.184301 3.864166 20 C 6.815411 4.633841 4.967933 13.523873 3.842695 21 C 6.049510 2.199933 1.323589 12.302189 3.534136 22 C 2.314125 6.502805 7.985027 7.766346 4.791657 23 C 7.380736 5.252366 5.111030 14.449709 4.328418 24 C 2.458194 6.739967 8.670491 5.389365 5.516162 25 C 6.441477 1.321893 1.355336 11.804958 4.085035 26 C 3.736321 7.973740 9.819881 4.831812 6.818552 27 C 2.840938 6.465729 8.570027 4.832307 5.547703 28 C 4.874025 8.820901 10.746830 3.509396 7.911888 29 C 4.223638 7.479453 9.613567 3.509735 6.841797 30 C 5.069618 8.601428 10.653642 2.595164 7.922841 31 C 6.470742 9.732534 11.800452 1.159989 9.244319 32 H 3.327892 4.960928 5.978693 10.940010 2.140771 33 H 2.964210 2.720752 4.198930 9.369090 2.164692 34 H 3.991114 3.305029 3.916930 10.998341 2.197738 35 H 2.807957 5.334667 7.110902 9.346106 2.830054 36 H 4.068348 5.511704 6.830371 11.090723 2.771091 37 H 3.274984 6.411551 7.883698 10.193809 3.500333 38 H 3.770115 1.992718 4.082822 9.653665 1.934896 39 H 5.247104 3.539567 4.826935 11.463889 2.713473 40 H 7.577912 5.921486 5.387063 15.027381 4.725740 41 H 7.554919 5.217358 5.569489 13.929841 4.711449 42 H 6.375308 3.227760 2.152769 12.897904 3.925371 43 H 3.356709 7.351033 8.732437 7.731194 5.807825 44 H 7.162806 2.101092 2.150378 12.004049 4.923901 45 H 4.091593 8.428855 10.128067 5.633751 7.125489 46 H 2.471645 5.652994 7.823768 5.649937 4.745681 47 H 5.836809 9.800907 11.667123 3.492166 8.899541 48 H 4.855906 7.565611 9.754213 3.492418 7.155123 11 12 13 14 15 11 C 0.000000 12 C 2.550012 0.000000 13 C 2.526750 2.528187 0.000000 14 C 1.532158 3.910929 3.075522 0.000000 15 C 1.507536 2.900666 3.870940 2.495336 0.000000 16 C 3.166973 3.088224 1.393925 3.838052 4.492040 17 C 3.567059 3.638482 1.394821 3.628252 4.912682 18 C 3.672781 4.411872 5.890234 4.293163 2.217685 19 C 4.447788 4.387604 2.448920 4.861139 5.831776 20 C 4.744667 4.797970 2.438504 4.689472 6.168651 21 C 4.829878 2.528371 3.456685 6.033038 5.414079 22 C 3.915488 4.551125 6.182001 4.770607 2.436316 23 C 5.075534 5.073168 2.792470 5.193791 6.529387 24 C 4.940981 5.523949 7.021211 5.352420 3.585973 25 C 5.612429 3.475190 4.082392 6.531255 6.172028 26 C 6.160374 6.702077 8.326411 6.589458 4.722752 27 C 5.225426 5.712477 7.009425 5.440190 4.126250 28 C 7.354126 7.816032 9.424186 7.674666 5.972650 29 C 6.586847 6.982661 8.277866 6.708215 5.510977 30 C 7.538219 7.939018 9.403931 7.727124 6.302832 31 C 8.918889 9.262688 10.705650 9.041037 7.719918 32 H 1.093368 2.820492 2.635096 2.149412 2.110259 33 H 2.842435 1.091647 3.462429 4.184239 2.624693 34 H 2.746439 1.088996 2.863236 4.224703 3.072402 35 H 2.167538 4.191567 3.541771 1.090535 2.755456 36 H 2.171100 4.245398 2.704196 1.092560 3.447525 37 H 2.163689 4.706080 4.017940 1.092470 2.726486 38 H 3.224552 2.424486 2.713279 3.780593 3.755226 39 H 3.754632 3.880336 2.130388 3.633657 4.938924 40 H 5.160725 5.067793 3.424306 5.641746 6.474493 41 H 5.625740 5.706002 3.422489 5.392232 7.024351 42 H 4.988198 2.864173 3.753503 6.272470 5.569105 43 H 4.950324 5.421771 7.181569 5.813828 3.495938 44 H 6.467529 4.458302 4.880213 7.254483 7.021478 45 H 6.339271 6.918675 8.607067 6.863811 4.846461 46 H 4.582056 5.066929 6.148712 4.724178 3.726026 47 H 8.289623 8.741041 10.415312 8.631188 6.866320 48 H 7.053780 7.383140 8.513876 7.061842 6.144055 16 17 18 19 20 16 C 0.000000 17 C 2.370070 0.000000 18 C 6.630589 6.796793 0.000000 19 C 1.383843 2.783040 7.992314 0.000000 20 C 2.756253 1.390735 8.135672 2.424641 0.000000 21 C 3.512217 4.147013 6.839276 4.231560 4.779993 22 C 6.655508 7.280659 1.367546 8.010922 8.550856 23 C 2.364931 2.384066 8.635338 1.385994 1.384950 24 C 7.900657 7.769912 1.475744 9.254144 9.142761 25 C 4.683765 4.171993 7.312382 5.294950 4.834545 26 C 9.123909 9.134328 2.510078 10.489247 10.501657 27 C 8.074284 7.529532 2.484073 9.380597 8.907567 28 C 10.313242 10.123080 3.780521 11.671248 11.503257 29 C 9.393042 8.695048 3.763686 10.681147 10.061438 30 C 10.435187 9.928340 4.269762 11.759855 11.305570 31 C 11.782918 11.147693 5.704913 13.092563 12.514455 32 H 2.751611 3.851083 4.310078 3.981702 4.821334 33 H 4.138096 4.472328 3.620099 5.461084 5.724251 34 H 2.923508 4.160091 4.699022 4.202422 5.157619 35 H 4.564655 3.834404 4.109658 5.586603 4.990641 36 H 3.375803 3.006145 5.356385 4.162825 3.855131 37 H 4.557194 4.631584 4.321786 5.525639 5.585359 38 H 3.997109 2.871851 4.913741 5.044973 4.186173 39 H 3.350831 1.082978 6.587472 3.865982 2.145395 40 H 2.151585 3.865429 8.647458 1.082443 3.409939 41 H 3.839298 2.163331 8.902164 3.399879 1.083117 42 H 3.413997 4.634079 7.090586 4.060527 5.147564 43 H 7.572775 8.317733 2.212429 8.917917 9.575081 44 H 5.568089 4.710786 8.038457 6.062728 5.264451 45 H 9.261621 9.535401 2.740436 10.627657 10.875635 46 H 7.297722 6.558927 2.673289 8.561762 7.928508 47 H 11.252413 11.158019 4.654838 12.618123 12.535952 48 H 9.718625 8.765864 4.630852 10.952817 10.099879 21 22 23 24 25 21 C 0.000000 22 C 6.887700 0.000000 23 C 4.793486 8.844280 0.000000 24 C 7.843595 2.537990 9.783516 0.000000 25 C 2.091263 7.716414 5.336684 8.016958 0.000000 26 C 8.967272 3.031362 11.090654 1.400544 9.218172 27 C 7.915112 3.763892 9.721879 1.400298 7.726932 28 C 9.998188 4.411565 12.189190 2.421708 10.037684 29 C 9.062861 4.946826 10.952216 2.422022 8.682266 30 C 10.042215 5.208118 12.127839 2.794202 9.795604 31 C 11.274347 6.619323 13.399513 4.229376 10.876376 32 H 4.832760 4.221153 4.846592 5.693960 5.970355 33 H 3.238843 3.841648 6.110411 4.618110 3.884770 34 H 2.644366 4.519254 5.146277 5.957816 4.136163 35 H 6.343808 4.880388 5.735718 4.917952 6.513865 36 H 6.019945 5.791867 4.337592 6.412976 6.495279 37 H 6.910645 4.657351 5.955529 5.393322 7.551908 38 H 3.705023 5.656712 5.086796 5.589603 3.184753 39 H 4.596501 7.261626 3.369147 7.389905 4.182934 40 H 4.721958 8.516164 2.161383 9.973809 6.025451 41 H 5.584487 9.420689 2.144235 9.812127 5.308413 42 H 1.080324 6.935226 4.876235 8.213972 3.150607 43 H 7.626706 1.079885 9.814509 2.942891 8.521080 44 H 3.135525 8.553645 5.899687 8.607240 1.080410 45 H 9.181229 2.744016 11.344315 2.162236 9.656897 46 H 7.227494 4.026065 8.807756 2.146578 6.920411 47 H 10.897155 5.074581 13.184646 3.404365 10.999022 48 H 9.331856 5.885224 11.093555 3.404992 8.713625 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385493 2.788421 0.000000 29 C 2.788774 1.385922 2.426232 0.000000 30 C 2.408163 2.407857 1.399928 1.399327 0.000000 31 C 3.719985 3.720274 2.453981 2.454130 1.435174 32 H 6.804153 6.148963 8.073948 7.527452 8.390988 33 H 5.756481 4.831326 6.831548 6.069615 6.966528 34 H 7.022642 6.364762 8.230235 7.674715 8.518206 35 H 6.213118 4.759733 7.164118 5.940510 7.047897 36 H 7.670694 6.421041 8.739399 7.659782 8.735830 37 H 6.494222 5.652226 7.608178 6.899050 7.785928 38 H 6.948158 5.180154 7.790024 6.256367 7.490564 39 H 8.782880 6.971438 9.663868 8.044292 9.336721 40 H 11.150868 10.207863 12.381607 11.535673 12.558946 41 H 11.193916 9.449378 12.122740 10.524630 11.819551 42 H 9.269324 8.451378 10.382404 9.656724 10.559085 43 H 2.929032 4.300086 4.257724 5.300740 5.283265 44 H 9.812191 8.166783 10.524455 9.003127 10.155614 45 H 1.084254 3.402143 2.131668 3.872866 3.385074 46 H 3.392272 1.083446 3.871813 2.146042 3.393307 47 H 2.146728 3.872373 1.083968 3.408201 2.157649 48 H 3.872840 2.147698 3.408180 1.084074 2.156841 31 32 33 34 35 31 C 0.000000 32 H 9.797642 0.000000 33 H 8.280951 3.311462 0.000000 34 H 9.882561 2.593500 1.778250 0.000000 35 H 8.297163 3.058455 4.283897 4.731185 0.000000 36 H 10.023413 2.492719 4.743828 4.530510 1.775888 37 H 9.104720 2.474255 4.898320 4.856639 1.774424 38 H 8.657584 4.034900 2.573142 3.479311 3.481664 39 H 10.487097 4.306988 4.508615 4.617318 3.520420 40 H 13.918371 4.511781 6.141223 4.677835 6.462117 41 H 12.964869 5.797343 6.571424 6.157450 5.546641 42 H 11.839441 4.756663 3.631813 2.540450 6.742838 43 H 6.623193 5.156445 4.672047 5.293516 5.938467 44 H 11.141266 6.907344 4.775107 5.187837 7.120699 45 H 4.583583 6.828893 6.009717 7.074355 6.646565 46 H 4.597335 5.589160 4.288423 5.831193 3.956231 47 H 2.675845 8.947951 7.745226 9.087518 8.164877 48 H 2.675792 8.059416 6.521525 8.178672 6.184755 36 37 38 39 40 36 H 0.000000 37 H 1.772351 0.000000 38 H 3.979483 4.815751 0.000000 39 H 3.152058 4.691297 2.393092 0.000000 40 H 4.970729 6.179221 6.022498 4.948348 0.000000 41 H 4.520085 6.286755 4.733115 2.493970 4.298044 42 H 6.246382 7.043162 4.522479 5.254933 4.319280 43 H 6.830435 5.623909 6.645266 8.319473 9.355877 44 H 7.182842 8.308001 3.708513 4.557307 6.824145 45 H 7.951771 6.658554 7.499437 9.294644 11.201473 46 H 5.628106 5.095795 4.223108 5.944720 9.441349 47 H 9.707994 8.495087 8.835801 10.724671 13.291200 48 H 7.929212 7.345505 6.312591 8.009607 11.864648 41 42 43 44 45 41 H 0.000000 42 H 6.042756 0.000000 43 H 10.463888 7.606198 0.000000 44 H 5.538622 4.166526 9.361329 0.000000 45 H 11.637566 9.361360 2.293801 10.332610 0.000000 46 H 8.426244 7.832871 4.766955 7.330217 4.294946 47 H 13.175785 11.234760 4.714177 11.496009 2.454730 48 H 10.460150 10.019196 6.316872 8.911461 4.956903 46 47 48 46 H 0.000000 47 H 4.955769 0.000000 48 H 2.478145 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833908 0.0627086 0.0596619 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9108256651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8687095718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000012 0.000076 -0.000008 Rot= 1.000000 0.000014 0.000005 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2470 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606613 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009692 -0.000000700 0.000011274 2 9 -0.000003216 -0.000002968 0.000006680 3 9 -0.000007861 0.000001924 -0.000003902 4 8 -0.000021839 0.000005005 0.000002010 5 7 -0.000011807 0.000011283 -0.000002469 6 7 -0.000009646 0.000002071 -0.000014879 7 7 0.000002522 0.000001589 0.000016379 8 7 -0.000015823 0.000012743 0.000010029 9 7 0.000011435 -0.000001595 -0.000004112 10 6 0.000000616 0.000002965 -0.000004134 11 6 0.000000576 -0.000000142 0.000001401 12 6 0.000000962 -0.000010581 -0.000002460 13 6 0.000003960 -0.000004939 0.000035202 14 6 0.000000725 0.000009983 0.000011991 15 6 -0.000000857 -0.000006275 -0.000024735 16 6 0.000013535 0.000004904 -0.000029758 17 6 -0.000007991 0.000001012 -0.000009771 18 6 0.000023904 -0.000003504 0.000012964 19 6 -0.000019353 -0.000001784 -0.000011058 20 6 0.000011043 0.000007478 -0.000005774 21 6 0.000008216 -0.000007720 0.000013252 22 6 -0.000011477 -0.000001308 -0.000011657 23 6 0.000005800 -0.000004916 0.000025223 24 6 -0.000009167 0.000001096 -0.000006222 25 6 0.000017218 -0.000010290 -0.000013725 26 6 -0.000013794 -0.000009678 0.000000348 27 6 0.000000036 -0.000005605 0.000027508 28 6 0.000019569 0.000009491 -0.000019602 29 6 0.000002636 0.000009947 -0.000018324 30 6 -0.000001785 -0.000013298 0.000017879 31 6 -0.000011146 0.000011302 -0.000000875 32 1 -0.000002597 -0.000001544 -0.000004671 33 1 -0.000001033 0.000002635 -0.000001003 34 1 0.000007087 -0.000002823 0.000001569 35 1 -0.000000090 0.000001197 -0.000007492 36 1 -0.000000629 -0.000000409 -0.000004621 37 1 0.000002083 -0.000000777 -0.000004545 38 1 0.000009914 -0.000004212 0.000007624 39 1 -0.000001382 0.000005494 -0.000000294 40 1 0.000003319 0.000000102 0.000000629 41 1 0.000001364 0.000003628 0.000002239 42 1 0.000004260 -0.000010090 0.000002933 43 1 -0.000000633 -0.000003073 -0.000001795 44 1 -0.000001460 0.000002848 0.000007241 45 1 -0.000000249 -0.000002773 -0.000003991 46 1 -0.000003348 0.000003789 -0.000003826 47 1 -0.000003551 -0.000001679 -0.000003450 48 1 0.000000264 0.000000199 0.000004769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035202 RMS 0.000009614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029235 RMS 0.000005292 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.99D-08 DEPred=-7.06D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 4.02D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00342 0.00530 0.00691 0.00751 Eigenvalues --- 0.00928 0.01015 0.01268 0.01510 0.01639 Eigenvalues --- 0.01701 0.01759 0.01786 0.01844 0.02020 Eigenvalues --- 0.02093 0.02106 0.02154 0.02159 0.02175 Eigenvalues --- 0.02189 0.02195 0.02205 0.02214 0.02218 Eigenvalues --- 0.02219 0.02245 0.02251 0.02277 0.02286 Eigenvalues --- 0.02296 0.02421 0.02501 0.02504 0.02540 Eigenvalues --- 0.02700 0.03776 0.03838 0.04897 0.05069 Eigenvalues --- 0.05442 0.05612 0.05683 0.05868 0.06447 Eigenvalues --- 0.07171 0.07597 0.08324 0.09286 0.12698 Eigenvalues --- 0.14743 0.15870 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16027 0.16057 0.16074 0.16207 0.16953 Eigenvalues --- 0.17575 0.18957 0.20297 0.21980 0.22343 Eigenvalues --- 0.22752 0.23124 0.23560 0.23695 0.23977 Eigenvalues --- 0.24193 0.24512 0.24898 0.24932 0.24985 Eigenvalues --- 0.25016 0.25220 0.25629 0.25900 0.26992 Eigenvalues --- 0.27567 0.28532 0.28958 0.29445 0.30272 Eigenvalues --- 0.31341 0.32683 0.32742 0.33488 0.34488 Eigenvalues --- 0.34531 0.34581 0.34646 0.34847 0.35199 Eigenvalues --- 0.35367 0.35490 0.35494 0.35544 0.35601 Eigenvalues --- 0.35668 0.35757 0.35867 0.36003 0.36049 Eigenvalues --- 0.36303 0.39342 0.40342 0.41966 0.42559 Eigenvalues --- 0.43076 0.43415 0.44950 0.45783 0.46600 Eigenvalues --- 0.46751 0.47081 0.47611 0.47629 0.47781 Eigenvalues --- 0.48177 0.48342 0.49536 0.50263 0.52123 Eigenvalues --- 0.52809 0.53396 0.54908 0.56724 0.61140 Eigenvalues --- 0.62768 0.65606 1.28274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.82922295D-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: 1.50532 -0.25847 -0.18803 -0.11608 0.05726 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00097131 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29759 0.00001 0.00002 0.00004 0.00006 3.29766 R2 3.24197 -0.00001 -0.00002 -0.00001 -0.00003 3.24194 R3 2.55536 0.00001 -0.00001 0.00002 0.00001 2.55537 R4 2.53429 0.00001 -0.00001 -0.00000 -0.00001 2.53428 R5 2.65836 -0.00001 0.00000 -0.00003 -0.00003 2.65832 R6 1.83772 -0.00001 0.00000 -0.00002 -0.00001 1.83770 R7 2.55770 -0.00001 -0.00005 0.00000 -0.00004 2.55766 R8 2.73938 0.00000 0.00002 -0.00002 -0.00000 2.73938 R9 2.53317 -0.00001 0.00001 -0.00001 -0.00000 2.53317 R10 2.45177 0.00000 0.00002 -0.00001 0.00001 2.45178 R11 2.60642 0.00002 -0.00000 0.00004 0.00004 2.60645 R12 2.49802 -0.00001 0.00001 -0.00002 -0.00001 2.49801 R13 2.50122 0.00002 0.00001 0.00001 0.00003 2.50125 R14 2.56121 0.00002 0.00000 0.00003 0.00004 2.56125 R15 2.19206 0.00001 0.00001 0.00000 0.00002 2.19208 R16 2.94491 -0.00000 -0.00002 0.00003 0.00001 2.94492 R17 2.92721 -0.00000 0.00000 -0.00002 -0.00001 2.92719 R18 2.90271 -0.00000 -0.00001 0.00001 0.00001 2.90272 R19 2.89536 -0.00001 -0.00002 -0.00001 -0.00003 2.89533 R20 2.84883 -0.00000 -0.00001 -0.00000 -0.00002 2.84881 R21 2.06617 -0.00000 -0.00001 -0.00000 -0.00001 2.06615 R22 2.06291 -0.00000 -0.00001 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00001 -0.00001 -0.00001 2.05790 R24 2.63414 -0.00001 -0.00001 -0.00001 -0.00003 2.63411 R25 2.63583 0.00001 0.00001 0.00002 0.00003 2.63586 R26 2.06081 0.00000 0.00001 0.00000 0.00001 2.06083 R27 2.06464 0.00000 -0.00001 0.00000 -0.00000 2.06463 R28 2.06447 0.00000 -0.00000 0.00000 0.00000 2.06447 R29 2.61508 0.00001 -0.00001 0.00002 0.00000 2.61509 R30 2.62811 -0.00001 -0.00000 -0.00002 -0.00002 2.62809 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58429 -0.00001 0.00000 -0.00002 -0.00002 2.58427 R33 2.78875 -0.00001 -0.00001 -0.00001 -0.00003 2.78873 R34 2.61915 -0.00001 0.00002 -0.00002 -0.00001 2.61914 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61718 0.00001 0.00001 0.00002 0.00002 2.61720 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04680 R38 2.04152 0.00000 -0.00001 0.00001 -0.00000 2.04151 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00000 0.00001 -0.00001 0.00000 2.64665 R41 2.64618 -0.00001 -0.00000 -0.00001 -0.00001 2.64617 R42 2.04168 0.00000 -0.00001 0.00000 -0.00000 2.04168 R43 2.61820 0.00002 0.00002 0.00002 0.00004 2.61824 R44 2.04894 -0.00000 -0.00001 0.00000 -0.00001 2.04893 R45 2.61901 0.00001 -0.00000 0.00001 0.00000 2.61902 R46 2.04742 0.00000 0.00000 0.00001 0.00001 2.04742 R47 2.64548 -0.00001 0.00000 -0.00002 -0.00002 2.64546 R48 2.04840 -0.00000 -0.00001 -0.00001 -0.00001 2.04839 R49 2.64434 0.00000 0.00002 0.00000 0.00002 2.64436 R50 2.04860 -0.00001 -0.00001 -0.00001 -0.00001 2.04859 R51 2.71209 0.00000 -0.00002 0.00001 -0.00001 2.71208 A1 1.56201 0.00000 -0.00002 0.00000 -0.00001 1.56199 A2 1.87487 0.00000 -0.00006 0.00003 -0.00002 1.87484 A3 2.09760 -0.00001 0.00006 -0.00005 0.00001 2.09761 A4 1.91102 0.00001 -0.00001 0.00003 0.00002 1.91104 A5 2.26765 0.00000 0.00001 0.00002 0.00003 2.26768 A6 1.95229 -0.00001 -0.00005 0.00001 -0.00004 1.95226 A7 1.79218 0.00000 -0.00002 0.00002 0.00000 1.79219 A8 1.79125 -0.00001 -0.00008 0.00005 -0.00003 1.79122 A9 1.87556 0.00000 0.00003 -0.00001 0.00002 1.87558 A10 1.90165 -0.00000 0.00008 -0.00007 0.00001 1.90166 A11 1.92933 -0.00001 0.00003 -0.00008 -0.00005 1.92929 A12 1.92501 -0.00001 -0.00006 0.00002 -0.00005 1.92497 A13 1.91078 0.00000 -0.00007 0.00006 -0.00001 1.91077 A14 1.92104 0.00001 -0.00002 0.00009 0.00007 1.92111 A15 1.94507 0.00001 0.00003 0.00002 0.00005 1.94513 A16 1.96073 -0.00000 -0.00000 -0.00001 -0.00002 1.96072 A17 1.85604 -0.00000 -0.00006 0.00002 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0.00001 3.13966 D98 -0.00232 0.00000 -0.00000 0.00003 0.00002 -0.00229 D99 -0.00227 -0.00000 0.00001 -0.00003 -0.00002 -0.00229 D100 3.13895 0.00000 -0.00005 0.00004 -0.00001 3.13894 D101 -3.13072 -0.00000 -0.00002 0.00000 -0.00002 -3.13074 D102 0.02382 -0.00000 0.00004 0.00000 0.00004 0.02386 D103 0.00924 -0.00000 0.00008 -0.00004 0.00004 0.00928 D104 -3.11940 -0.00000 0.00014 -0.00004 0.00010 -3.11930 D105 3.13285 0.00000 0.00003 0.00001 0.00004 3.13289 D106 -0.00617 0.00000 0.00003 0.00000 0.00003 -0.00614 D107 -0.00714 0.00000 -0.00007 0.00005 -0.00002 -0.00717 D108 3.13702 0.00000 -0.00007 0.00004 -0.00003 3.13699 D109 -0.00515 -0.00000 -0.00005 0.00001 -0.00004 -0.00519 D110 -3.14015 0.00000 0.00001 0.00000 0.00002 -3.14013 D111 3.12370 -0.00000 -0.00011 0.00001 -0.00010 3.12360 D112 -0.01130 -0.00000 -0.00004 0.00000 -0.00004 -0.01135 D113 0.00099 -0.00000 0.00002 -0.00002 -0.00000 0.00099 D114 -3.13857 -0.00000 -0.00001 -0.00002 -0.00002 -3.13859 D115 3.13999 -0.00000 0.00002 -0.00002 0.00000 3.14000 D116 0.00043 -0.00000 -0.00001 -0.00001 -0.00002 0.00041 D117 -0.00114 0.00000 0.00000 0.00001 0.00002 -0.00112 D118 -3.13994 0.00000 0.00004 -0.00000 0.00003 -3.13991 D119 3.13387 0.00000 -0.00006 0.00002 -0.00004 3.13383 D120 -0.00493 0.00000 -0.00003 0.00000 -0.00002 -0.00495 D121 0.00321 -0.00000 0.00001 -0.00001 0.00000 0.00321 D122 -3.14118 -0.00000 -0.00002 0.00001 -0.00001 -3.14119 D123 -3.14041 0.00000 0.00004 -0.00001 0.00002 -3.14038 D124 -0.00161 -0.00000 0.00001 0.00000 0.00001 -0.00160 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006135 0.000006 NO RMS Displacement 0.000971 0.000004 NO Predicted change in Energy=-3.769571D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763127 -1.701429 2.595963 2 9 0 -3.549938 -0.999574 1.766292 3 9 0 -6.991689 -0.956830 -1.399645 4 8 0 -0.814773 0.237065 -1.265497 5 7 0 -2.119599 2.018987 0.701303 6 7 0 1.555834 -1.052528 0.249754 7 7 0 -1.850103 2.725694 -0.421094 8 7 0 -3.658935 3.572332 0.625545 9 7 0 8.633380 0.989304 -1.670944 10 6 0 -1.514145 -0.222139 -0.134619 11 6 0 -0.878636 -1.580697 0.288473 12 6 0 -1.367316 0.817461 1.004278 13 6 0 -2.998729 -0.432838 -0.467892 14 6 0 -0.818689 -2.561404 -0.887147 15 6 0 0.489527 -1.408310 0.897609 16 6 0 -3.943136 -0.805873 0.487059 17 6 0 -3.470710 -0.247443 -1.767289 18 6 0 2.659059 -0.984235 1.074759 19 6 0 -5.286169 -0.988222 0.207708 20 6 0 -4.809827 -0.419790 -2.100722 21 6 0 -3.203576 2.529819 1.302109 22 6 0 2.417556 -1.300549 2.383108 23 6 0 -5.695279 -0.787262 -1.101191 24 6 0 3.954168 -0.574036 0.498382 25 6 0 -2.800292 3.644678 -0.420633 26 6 0 5.152068 -0.724410 1.208275 27 6 0 3.990964 -0.019464 -0.786885 28 6 0 6.357532 -0.321922 0.656456 29 6 0 5.191035 0.384521 -1.350276 30 6 0 6.379935 0.235678 -0.627428 31 6 0 7.626151 0.652336 -1.204537 32 1 0 -1.530163 -1.997697 1.061172 33 1 0 -0.313204 1.081689 1.107815 34 1 0 -1.735229 0.428980 1.952766 35 1 0 -0.159834 -2.178285 -1.667155 36 1 0 -1.814759 -2.713972 -1.309341 37 1 0 -0.436326 -3.526740 -0.547412 38 1 0 -1.013355 1.183717 -1.366069 39 1 0 -2.757807 0.033298 -2.532663 40 1 0 -5.983206 -1.274656 0.984739 41 1 0 -5.163592 -0.273431 -3.113921 42 1 0 -3.612284 2.120657 2.214600 43 1 0 3.102419 -1.307694 3.218011 44 1 0 -2.868404 4.390699 -1.199156 45 1 0 5.152360 -1.170066 2.196700 46 1 0 3.064925 0.092982 -1.337950 47 1 0 7.280300 -0.443126 1.212137 48 1 0 5.210961 0.815544 -2.344772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447864 0.000000 3 F 8.755370 4.676605 0.000000 4 O 4.599827 4.266398 6.292669 0.000000 5 N 5.073593 3.505964 6.083316 2.957384 0.000000 6 N 2.560109 5.326501 8.705736 3.094966 4.811124 7 N 5.960791 4.642383 6.399567 2.824571 1.353454 8 N 7.158892 4.713333 5.976784 4.773814 2.188190 9 N 9.348124 12.814191 15.748138 9.486719 11.059583 10 C 3.851019 2.891769 5.669529 1.406725 2.467385 11 C 2.834514 3.107654 6.372471 2.392313 3.829902 12 C 3.662930 2.940429 6.368715 2.407081 1.449617 13 C 5.014788 2.369937 4.133578 2.419630 2.855053 14 C 3.920938 4.115796 6.398691 2.823932 5.019514 15 C 1.745045 4.151982 7.838993 3.014546 4.311895 16 C 5.234349 1.352244 3.588331 3.734411 3.369128 17 C 6.251194 3.613610 3.610497 2.746006 3.613330 18 C 2.534362 6.247408 9.962950 4.363013 5.656358 19 C 6.542662 2.333198 2.343793 4.864674 4.394782 20 C 7.399951 4.108195 2.353815 4.133947 4.586535 21 C 5.942411 3.576597 5.814293 4.189952 1.340493 22 C 1.715560 6.006833 10.146983 5.111215 5.868012 23 C 7.497710 3.587481 1.341085 4.989547 4.889734 24 C 3.981658 7.622354 11.115792 5.148975 6.607237 25 C 7.097794 5.187841 6.300806 4.033349 2.089248 26 C 4.705640 8.724220 12.422806 6.530480 7.788478 27 C 4.969064 8.021505 11.039602 4.836319 6.611276 28 C 6.079646 9.992443 13.521552 7.446363 8.794522 29 C 6.287318 9.382608 12.256445 6.008216 7.766971 30 C 6.759524 10.288738 13.446886 7.222946 8.785659 31 C 8.190549 11.681592 14.707438 8.451352 10.023951 32 H 2.775345 2.360707 6.080074 3.304441 4.075622 33 H 3.334490 3.904062 7.419237 2.568574 2.075293 34 H 3.345763 2.317048 6.386666 3.352803 2.059617 35 H 4.387873 4.966964 6.945341 2.534598 5.202630 36 H 4.787708 3.925497 5.467751 3.116170 5.151360 37 H 3.827696 4.629727 7.092498 3.850337 5.928556 38 H 5.213220 4.583962 6.350083 0.972470 2.489072 39 H 6.458256 4.491694 4.493312 2.328650 3.848221 40 H 6.949187 2.570465 2.608321 5.836229 5.084868 41 H 8.352722 5.191112 2.597637 4.752842 5.392310 42 H 5.822199 3.152889 5.827013 4.846139 2.128030 43 H 2.452398 6.815884 11.105713 6.150814 6.683569 44 H 8.043940 6.189784 6.755572 4.634056 3.130091 45 H 4.439271 8.714604 12.667167 7.040845 8.080078 46 H 4.898352 7.388262 10.111449 3.883048 5.894687 47 H 6.780254 10.858674 14.518092 8.493028 9.730419 48 H 7.108393 9.846261 12.366861 6.148897 8.028945 6 7 8 9 10 6 N 0.000000 7 N 5.130829 0.000000 8 N 6.980284 2.254800 0.000000 9 N 7.612478 10.699561 12.768983 0.000000 10 C 3.203445 2.980714 4.424476 10.334416 0.000000 11 C 2.491406 4.471268 5.864929 10.046028 1.558384 12 C 3.551193 2.430251 3.603370 10.353756 1.549004 13 C 4.652212 3.361228 4.203910 11.780313 1.536052 14 C 3.034404 5.406887 6.926612 10.127362 2.553843 15 C 1.297424 4.929791 6.487723 8.869519 2.546998 16 C 5.509612 4.204461 4.389604 12.885977 2.574340 17 C 5.475653 3.643920 4.511293 12.167491 2.548411 18 C 1.379276 6.027744 7.802638 6.864856 4.411238 19 C 6.842435 5.098540 4.860157 14.184280 3.864226 20 C 6.815184 4.634133 4.969318 13.523686 3.842674 21 C 6.049186 2.199928 1.323603 12.301454 3.534351 22 C 2.314147 6.502853 7.984845 7.766288 4.791679 23 C 7.380654 5.252501 5.112179 14.449612 4.328453 24 C 2.458205 6.739675 8.669941 5.389345 5.516064 25 C 6.441195 1.321889 1.355357 11.804370 4.085126 26 C 3.736217 7.974237 9.820150 4.831796 6.818653 27 C 2.841073 6.464346 8.568367 4.832308 5.547319 28 C 4.873960 8.821244 10.746896 3.509358 7.911956 29 C 4.223730 7.478108 9.611867 3.509748 6.841440 30 C 5.069602 8.600947 10.652799 2.595168 7.922686 31 C 6.470723 9.732008 11.799523 1.159998 9.244156 32 H 3.327930 4.960836 5.978851 10.940029 2.140743 33 H 2.963859 2.720730 4.198785 9.368640 2.164687 34 H 3.990766 3.305042 3.916992 10.997876 2.197728 35 H 2.808093 5.334668 7.111243 9.346350 2.830076 36 H 4.068424 5.511823 6.830987 11.090926 2.771203 37 H 3.275042 6.411525 7.884025 10.193947 3.500353 38 H 3.769935 1.992692 4.083027 9.653509 1.934862 39 H 5.246748 3.540007 4.828154 11.463666 2.713403 40 H 7.578039 5.921293 5.387443 15.027401 4.725809 41 H 7.554601 5.217785 5.571130 13.929577 4.711405 42 H 6.374886 3.227728 2.152819 12.897042 3.925521 43 H 3.356722 7.351107 8.732207 7.731081 5.807858 44 H 7.162538 2.101085 2.150395 12.003462 4.923976 45 H 4.091383 8.429964 10.129057 5.633742 7.125721 46 H 2.471912 5.650602 7.821220 5.649953 4.745017 47 H 5.836699 9.801690 11.667685 3.492111 8.899711 48 H 4.856049 7.563587 9.751806 3.492448 7.154622 11 12 13 14 15 11 C 0.000000 12 C 2.549970 0.000000 13 C 2.526750 2.528248 0.000000 14 C 1.532143 3.910909 3.075572 0.000000 15 C 1.507525 2.900569 3.870926 2.495277 0.000000 16 C 3.167167 3.088297 1.393912 3.838294 4.492213 17 C 3.566872 3.638664 1.394837 3.627986 4.912512 18 C 3.672778 4.411663 5.890193 4.293165 2.217677 19 C 4.447910 4.387759 2.448932 4.861275 5.831904 20 C 4.744494 4.798197 2.438520 4.689186 6.168494 21 C 4.830026 2.528384 3.457195 6.033331 5.414008 22 C 3.915464 4.551087 6.182011 4.770492 2.436312 23 C 5.075506 5.073401 2.792502 5.193701 6.529374 24 C 4.940994 5.523620 7.021139 5.352521 3.585963 25 C 5.612499 3.475190 4.082615 6.531450 6.171982 26 C 6.160247 6.702339 8.326466 6.589027 4.722660 27 C 5.225595 5.711381 7.009168 5.440980 4.126315 28 C 7.354049 7.816165 9.424228 7.674381 5.972593 29 C 6.586994 6.981642 8.277615 6.708930 5.511026 30 C 7.538232 7.938566 9.403813 7.727309 6.302804 31 C 8.918907 9.262212 10.705527 9.041248 7.719888 32 H 1.093361 2.820438 2.635054 2.149397 2.110279 33 H 2.842417 1.091644 3.462468 4.184198 2.624626 34 H 2.746347 1.088993 2.863345 4.224635 3.072218 35 H 2.167549 4.191546 3.541771 1.090542 2.755458 36 H 2.171094 4.245474 2.704328 1.092558 3.447480 37 H 2.163660 4.706013 4.018017 1.092472 2.726359 38 H 3.224538 2.424454 2.713242 3.780634 3.755196 39 H 3.754341 3.880506 2.130401 3.633233 4.938641 40 H 5.160919 5.067917 3.424310 5.641978 6.474699 41 H 5.625485 5.706253 3.422501 5.391802 7.024107 42 H 4.988268 2.864102 3.754005 6.272695 5.568925 43 H 4.950304 5.421755 7.181591 5.813707 3.495939 44 H 6.467596 4.458298 4.880394 7.254683 7.021441 45 H 6.338995 6.919415 8.607195 6.862897 4.846278 46 H 4.582371 5.065141 6.148283 4.725616 3.726161 47 H 8.289479 8.741484 10.415423 8.630626 6.866230 48 H 7.054016 7.381725 8.513527 7.062940 6.144144 16 17 18 19 20 16 C 0.000000 17 C 2.370045 0.000000 18 C 6.630700 6.796630 0.000000 19 C 1.383845 2.783030 7.992400 0.000000 20 C 2.756233 1.390724 8.135511 2.424637 0.000000 21 C 3.512563 4.147982 6.838915 4.232200 4.781160 22 C 6.655682 7.280557 1.367536 8.011074 8.550762 23 C 2.364929 2.384072 8.635307 1.385991 1.384963 24 C 7.900714 7.769732 1.475730 9.254181 9.142578 25 C 4.683738 4.172715 7.312151 5.295107 4.835373 26 C 9.124117 9.134209 2.510065 10.489401 10.501505 27 C 8.074113 7.529259 2.484043 9.380453 8.907320 28 C 10.313421 10.122965 3.780520 11.671380 11.503108 29 C 9.392865 8.694775 3.763667 10.680990 10.061180 30 C 10.435166 9.928137 4.269724 11.759820 11.305353 31 C 11.782880 11.147493 5.704870 13.092512 12.514237 32 H 2.751816 3.850884 4.310090 3.981837 4.821158 33 H 4.138192 4.472433 3.619874 5.461237 5.724401 34 H 2.923699 4.160319 4.698706 4.202722 5.157938 35 H 4.564813 3.834068 4.109746 5.586651 4.990262 36 H 3.376074 3.005936 5.356396 4.162972 3.854865 37 H 4.557516 4.631347 4.321710 5.525872 5.585107 38 H 3.997020 2.871897 4.913683 5.044902 4.186185 39 H 3.350811 1.082980 6.587208 3.865974 2.145379 40 H 2.151588 3.865419 8.647613 1.082443 3.409939 41 H 3.839279 2.163317 8.901919 3.399878 1.083117 42 H 3.414446 4.635017 7.090087 4.061359 5.148785 43 H 7.572962 8.317654 2.212402 8.918094 9.575016 44 H 5.568010 4.711466 8.038250 6.062809 5.265240 45 H 9.261941 9.535292 2.740408 10.627890 10.875474 46 H 7.297363 6.558563 2.673254 8.561474 7.928207 47 H 11.252681 11.157934 4.654840 12.618326 12.535819 48 H 9.718320 8.765549 4.630831 10.952555 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887481 0.000000 23 C 4.794524 8.844314 0.000000 24 C 7.843034 2.537949 9.783451 0.000000 25 C 2.091266 7.716357 5.337247 8.016537 0.000000 26 C 8.967474 3.031455 11.090650 1.400545 9.218584 27 C 7.913542 3.763727 9.721708 1.400291 7.725363 28 C 9.998203 4.411626 12.189180 2.421716 10.037916 29 C 9.061288 4.946696 10.952030 2.422026 8.680678 30 C 10.041408 5.208048 12.127722 2.794178 9.794928 31 C 11.273473 6.619245 13.399388 4.229347 10.875629 32 H 4.832883 4.221139 4.846561 5.693981 5.970374 33 H 3.238684 3.841677 6.110598 4.617716 3.884671 34 H 2.644413 4.519080 5.146639 5.957390 4.136194 35 H 6.344063 4.880368 5.735539 4.918148 6.514041 36 H 6.020450 5.791756 4.337507 6.413089 6.495652 37 H 6.910883 4.657093 5.955501 5.393383 7.552062 38 H 3.705163 5.656771 5.086780 5.589468 3.184858 39 H 4.597478 7.261428 3.369151 7.389634 4.183843 40 H 4.722404 8.516391 2.161379 9.973907 6.025435 41 H 5.585803 9.420515 2.144248 9.811862 5.309479 42 H 1.080322 6.934841 4.877431 8.213279 3.150623 43 H 7.626451 1.079885 9.814572 2.942806 8.521016 44 H 3.135530 8.553613 5.900179 8.606841 1.080409 45 H 9.182108 2.744253 11.344333 2.162221 9.657995 46 H 7.225108 4.025827 8.807500 2.146574 6.917859 47 H 10.897621 5.074705 13.184671 3.404371 10.999746 48 H 9.329679 5.885050 11.093311 3.404995 8.711285 26 27 28 29 30 26 C 0.000000 27 C 2.413664 0.000000 28 C 1.385512 2.788432 0.000000 29 C 2.788804 1.385924 2.426262 0.000000 30 C 2.408159 2.407843 1.399920 1.399338 0.000000 31 C 3.719970 3.720259 2.453949 2.454129 1.435170 32 H 6.804051 6.149110 8.073892 7.527586 8.391006 33 H 5.756847 4.829937 6.831732 6.068353 6.965983 34 H 7.022779 6.363652 8.230251 7.673669 8.517667 35 H 6.212742 4.760726 7.163889 5.941397 7.048179 36 H 7.670295 6.421819 8.739142 7.660515 8.736044 37 H 6.493508 5.653249 7.607671 6.899982 7.786116 38 H 6.948427 5.179412 7.790220 6.255671 7.490334 39 H 8.782645 6.971114 9.663646 8.043972 9.336445 40 H 11.151102 10.207753 12.381813 11.535547 12.558959 41 H 11.193641 9.449100 12.122474 10.524336 11.819258 42 H 9.269355 8.449758 10.382255 9.655099 10.558158 43 H 2.929218 4.299795 4.257825 5.300486 5.283134 44 H 9.812646 8.165196 10.524731 9.001492 10.154942 45 H 1.084248 3.402132 2.131699 3.872890 3.385078 46 H 3.392279 1.083450 3.871829 2.146041 3.393302 47 H 2.146744 3.872378 1.083962 3.408223 2.157644 48 H 3.872864 2.147707 3.408199 1.084067 2.156854 31 32 33 34 35 31 C 0.000000 32 H 9.797662 0.000000 33 H 8.280379 3.311463 0.000000 34 H 9.881997 2.593406 1.778236 0.000000 35 H 8.297469 3.058461 4.283855 4.731123 0.000000 36 H 10.023662 2.492664 4.743875 4.530542 1.775886 37 H 9.104945 2.474266 4.898219 4.856516 1.774431 38 H 8.657339 4.034846 2.573077 3.479281 3.481695 39 H 10.486834 4.306704 4.508690 4.617500 3.519895 40 H 13.918363 4.512009 6.141371 4.678116 6.462256 41 H 12.964579 5.797094 6.571580 6.157790 5.546097 42 H 11.838449 4.756729 3.631577 2.540406 6.743021 43 H 6.623050 5.156439 4.672105 5.293365 5.938440 44 H 11.140514 6.907357 4.775008 5.187863 7.120879 45 H 4.583579 6.828653 6.010696 7.074979 6.645697 46 H 4.597331 5.589414 4.286148 5.829509 3.958043 47 H 2.675810 8.947834 7.745790 9.087841 8.164355 48 H 2.675802 8.059623 6.519785 8.177274 6.186083 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.979628 4.815762 0.000000 39 H 3.151721 4.690881 2.393223 0.000000 40 H 4.970954 6.179583 6.022402 4.948340 0.000000 41 H 4.519671 6.286337 4.733153 2.493942 4.298050 42 H 6.246830 7.043331 4.522553 5.255826 4.319952 43 H 6.830313 5.623636 6.645338 8.319300 9.356130 44 H 7.183220 8.308165 3.708612 4.558225 6.824049 45 H 7.950895 6.657137 7.499977 9.294391 11.201814 46 H 5.629487 5.097656 4.221713 5.944334 9.441080 47 H 9.707456 8.494175 8.836203 10.724462 13.291492 48 H 7.930344 7.346958 6.311538 8.009274 11.864399 41 42 43 44 45 41 H 0.000000 42 H 6.044118 0.000000 43 H 10.463747 7.605764 0.000000 44 H 5.539705 4.166555 9.361291 0.000000 45 H 11.637247 9.362059 2.294401 10.333760 0.000000 46 H 8.425961 7.830529 4.766558 7.327620 4.294930 47 H 13.175508 11.235048 4.714414 11.496799 2.454778 48 H 10.459866 10.017028 6.316538 8.909001 4.956920 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478156 4.303256 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833635 0.0627114 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8996178118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8575026691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000027 0.000061 -0.000021 Rot= 1.000000 0.000018 0.000004 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1630 980. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1331 231. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606616 A.U. after 7 cycles NFock= 7 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 0.000002544 -0.000006725 -0.000006006 2 9 0.000001977 -0.000002504 0.000003317 3 9 -0.000011389 0.000001391 -0.000003575 4 8 -0.000008046 0.000004558 -0.000002667 5 7 -0.000006051 0.000018889 0.000024258 6 7 -0.000005907 -0.000006849 0.000000658 7 7 -0.000003284 -0.000001656 0.000001745 8 7 0.000000921 -0.000002907 0.000002103 9 7 -0.000009287 0.000010368 0.000011235 10 6 -0.000002626 -0.000006734 0.000004517 11 6 0.000000021 0.000010912 -0.000004888 12 6 -0.000002262 -0.000010941 -0.000010974 13 6 -0.000000946 -0.000003847 0.000014900 14 6 -0.000001196 0.000005475 0.000002784 15 6 0.000002582 0.000001856 -0.000005522 16 6 0.000017418 0.000002926 -0.000010701 17 6 -0.000002217 0.000003776 -0.000005635 18 6 0.000012602 -0.000001150 0.000005830 19 6 -0.000022064 -0.000000500 -0.000016411 20 6 0.000001084 0.000002779 -0.000001867 21 6 0.000000447 -0.000016417 -0.000001233 22 6 -0.000003122 0.000001712 -0.000005146 23 6 0.000016189 -0.000000825 0.000020036 24 6 -0.000000395 -0.000003742 -0.000005368 25 6 0.000010913 0.000003097 0.000001005 26 6 -0.000006031 -0.000002800 -0.000009522 27 6 -0.000000449 -0.000002109 0.000014276 28 6 -0.000002952 0.000004723 -0.000013881 29 6 0.000004308 0.000003546 -0.000001274 30 6 -0.000004639 0.000006038 0.000016493 31 6 0.000016846 -0.000015379 -0.000025598 32 1 -0.000002028 -0.000006658 0.000001794 33 1 0.000001753 -0.000000189 -0.000001863 34 1 0.000001260 0.000000710 0.000002380 35 1 -0.000001806 0.000001284 -0.000002375 36 1 -0.000002679 -0.000000307 -0.000005480 37 1 0.000001948 -0.000001027 -0.000006308 38 1 0.000008001 0.000002448 0.000003134 39 1 -0.000002477 0.000004029 0.000001881 40 1 0.000004154 -0.000000470 0.000001195 41 1 0.000000607 0.000004209 0.000002568 42 1 0.000000647 -0.000001672 0.000006711 43 1 0.000001390 -0.000001973 -0.000002776 44 1 -0.000002509 0.000003212 0.000007308 45 1 -0.000000475 -0.000005309 0.000002117 46 1 -0.000002891 0.000002418 -0.000003240 47 1 -0.000000041 -0.000001087 -0.000001413 48 1 0.000000154 0.000003421 0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025598 RMS 0.000007334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023729 RMS 0.000003451 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.04D-08 DEPred=-3.77D-08 R= 8.07D-01 Trust test= 8.07D-01 RLast= 3.40D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00336 0.00530 0.00697 0.00753 Eigenvalues --- 0.00842 0.00952 0.01269 0.01493 0.01650 Eigenvalues --- 0.01686 0.01753 0.01820 0.01999 0.02089 Eigenvalues --- 0.02098 0.02151 0.02159 0.02172 0.02189 Eigenvalues --- 0.02194 0.02204 0.02213 0.02217 0.02218 Eigenvalues --- 0.02244 0.02250 0.02277 0.02286 0.02296 Eigenvalues --- 0.02387 0.02425 0.02498 0.02501 0.02684 Eigenvalues --- 0.02882 0.03816 0.04478 0.04914 0.05093 Eigenvalues --- 0.05463 0.05612 0.05688 0.05898 0.06455 Eigenvalues --- 0.07199 0.07654 0.08291 0.09282 0.12717 Eigenvalues --- 0.14738 0.15770 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16028 0.16075 0.16119 0.16281 0.17034 Eigenvalues --- 0.17580 0.19087 0.20456 0.21955 0.22340 Eigenvalues --- 0.22766 0.23096 0.23496 0.23725 0.24099 Eigenvalues --- 0.24298 0.24515 0.24768 0.24977 0.24992 Eigenvalues --- 0.25031 0.25204 0.25771 0.25870 0.26957 Eigenvalues --- 0.27644 0.28729 0.28958 0.29447 0.30412 Eigenvalues --- 0.31415 0.32487 0.32847 0.33655 0.34502 Eigenvalues --- 0.34534 0.34628 0.34659 0.34878 0.35135 Eigenvalues --- 0.35383 0.35490 0.35494 0.35590 0.35629 Eigenvalues --- 0.35679 0.35768 0.35861 0.35979 0.36049 Eigenvalues --- 0.36506 0.39420 0.40548 0.41967 0.42591 Eigenvalues --- 0.43036 0.43555 0.44871 0.45824 0.46547 Eigenvalues --- 0.46695 0.46859 0.47554 0.47650 0.47783 Eigenvalues --- 0.48289 0.48457 0.49437 0.49793 0.52554 Eigenvalues --- 0.52889 0.53356 0.54976 0.56753 0.61404 Eigenvalues --- 0.62883 0.66054 1.29087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.54861656D-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: 1.29502 -0.12181 -0.17320 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056331 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00003 0.00001 0.00004 3.29769 R2 3.24194 -0.00000 -0.00001 -0.00000 -0.00002 3.24192 R3 2.55537 0.00000 0.00000 0.00001 0.00001 2.55538 R4 2.53428 0.00001 -0.00001 0.00001 0.00001 2.53429 R5 2.65832 0.00000 -0.00001 -0.00000 -0.00001 2.65831 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00001 1.83769 R7 2.55766 0.00000 -0.00002 0.00000 -0.00002 2.55764 R8 2.73938 0.00000 -0.00000 0.00001 0.00001 2.73938 R9 2.53317 -0.00001 -0.00000 -0.00001 -0.00001 2.53316 R10 2.45178 -0.00000 0.00001 -0.00001 -0.00000 2.45178 R11 2.60645 0.00001 0.00001 0.00002 0.00003 2.60649 R12 2.49801 -0.00001 -0.00000 -0.00001 -0.00001 2.49800 R13 2.50125 0.00000 0.00001 0.00000 0.00001 2.50126 R14 2.56125 0.00000 0.00002 0.00001 0.00002 2.56128 R15 2.19208 -0.00001 0.00001 -0.00000 0.00000 2.19208 R16 2.94492 -0.00000 0.00001 -0.00001 -0.00000 2.94491 R17 2.92719 -0.00000 -0.00001 -0.00000 -0.00001 2.92719 R18 2.90272 -0.00000 0.00000 -0.00000 0.00000 2.90272 R19 2.89533 -0.00000 -0.00001 -0.00000 -0.00002 2.89531 R20 2.84881 0.00000 -0.00001 0.00000 -0.00001 2.84880 R21 2.06615 0.00001 -0.00001 0.00001 0.00000 2.06616 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63411 -0.00001 -0.00001 -0.00002 -0.00003 2.63408 R25 2.63586 0.00000 0.00001 0.00002 0.00003 2.63589 R26 2.06083 -0.00000 0.00001 -0.00000 0.00001 2.06083 R27 2.06463 0.00000 -0.00000 0.00001 0.00000 2.06464 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61509 0.00001 -0.00000 0.00002 0.00002 2.61511 R30 2.62809 -0.00000 -0.00001 -0.00001 -0.00002 2.62807 R31 2.04653 -0.00000 0.00000 -0.00001 -0.00000 2.04653 R32 2.58427 -0.00001 -0.00001 -0.00001 -0.00002 2.58425 R33 2.78873 -0.00001 -0.00001 -0.00001 -0.00002 2.78870 R34 2.61914 -0.00001 0.00000 -0.00002 -0.00002 2.61912 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61720 0.00000 0.00001 0.00001 0.00002 2.61722 R37 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 -0.00000 0.00000 0.00000 2.04151 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64665 -0.00001 0.00000 -0.00001 -0.00001 2.64664 R41 2.64617 -0.00001 -0.00000 -0.00001 -0.00001 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61824 0.00000 0.00002 0.00001 0.00002 2.61826 R44 2.04893 0.00001 -0.00001 0.00001 0.00000 2.04893 R45 2.61902 0.00001 0.00000 0.00001 0.00001 2.61902 R46 2.04742 0.00000 0.00000 0.00001 0.00001 2.04743 R47 2.64546 -0.00001 -0.00000 -0.00001 -0.00002 2.64545 R48 2.04839 0.00000 -0.00001 -0.00000 -0.00001 2.04839 R49 2.64436 -0.00000 0.00001 -0.00000 0.00001 2.64437 R50 2.04859 -0.00000 -0.00001 -0.00000 -0.00001 2.04858 R51 2.71208 0.00001 -0.00001 0.00002 0.00001 2.71209 A1 1.56199 0.00000 -0.00001 0.00000 -0.00001 1.56199 A2 1.87484 0.00001 -0.00002 0.00004 0.00002 1.87487 A3 2.09761 -0.00001 0.00001 -0.00004 -0.00003 2.09758 A4 1.91104 0.00000 0.00000 0.00001 0.00002 1.91106 A5 2.26768 0.00000 0.00001 0.00001 0.00002 2.26770 A6 1.95226 0.00000 -0.00002 0.00001 -0.00001 1.95224 A7 1.79219 0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79122 0.00000 -0.00002 0.00001 -0.00001 1.79121 A9 1.87558 0.00000 0.00002 -0.00002 0.00000 1.87558 A10 1.90166 -0.00000 0.00001 0.00000 0.00002 1.90167 A11 1.92929 0.00000 -0.00002 0.00002 -0.00000 1.92929 A12 1.92497 0.00000 -0.00002 -0.00001 -0.00004 1.92493 A13 1.91077 -0.00000 -0.00001 -0.00001 -0.00002 1.91075 A14 1.92111 0.00000 0.00002 0.00002 0.00004 1.92115 A15 1.94513 -0.00000 0.00002 -0.00000 0.00002 1.94515 A16 1.96072 0.00000 -0.00000 -0.00000 -0.00001 1.96071 A17 1.85600 0.00000 -0.00002 0.00002 -0.00000 1.85600 A18 1.92594 0.00000 -0.00002 0.00000 -0.00002 1.92592 A19 1.89807 -0.00000 0.00000 -0.00001 -0.00001 1.89806 A20 1.87429 -0.00000 0.00002 -0.00001 0.00001 1.87431 A21 1.93202 0.00000 -0.00002 0.00004 0.00002 1.93204 A22 1.89685 -0.00000 -0.00000 -0.00003 -0.00003 1.89682 A23 1.87800 -0.00000 0.00002 -0.00001 0.00001 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94866 0.00000 -0.00000 0.00000 -0.00000 1.94866 A26 1.90707 0.00000 -0.00001 -0.00000 -0.00001 1.90706 A27 2.14467 0.00000 0.00004 0.00001 0.00005 2.14472 A28 2.10706 0.00000 -0.00002 -0.00000 -0.00003 2.10704 A29 2.03144 -0.00000 -0.00001 -0.00001 -0.00002 2.03141 A30 1.92579 -0.00000 0.00001 0.00000 0.00001 1.92580 A31 1.92860 0.00000 0.00000 0.00002 0.00002 1.92862 A32 1.91843 0.00000 -0.00001 0.00001 -0.00000 1.91843 A33 1.90019 -0.00000 -0.00000 -0.00001 -0.00001 1.90017 A34 1.89801 -0.00000 0.00000 -0.00002 -0.00001 1.89799 A35 1.89217 -0.00000 -0.00000 -0.00000 -0.00001 1.89216 A36 1.98579 -0.00000 0.00001 -0.00001 -0.00000 1.98579 A37 2.11336 -0.00000 -0.00002 -0.00001 -0.00003 2.11334 A38 2.18399 0.00001 0.00001 0.00002 0.00003 2.18402 A39 2.08223 -0.00000 -0.00000 -0.00000 -0.00001 2.08222 A40 2.04237 -0.00000 -0.00001 -0.00001 -0.00002 2.04235 A41 2.15857 0.00000 0.00001 0.00001 0.00003 2.15860 A42 2.13258 -0.00000 0.00001 -0.00000 0.00001 2.13259 A43 2.06018 0.00000 -0.00000 0.00000 0.00000 2.06018 A44 2.09040 -0.00000 -0.00001 -0.00000 -0.00001 2.09039 A45 2.00375 -0.00000 0.00001 -0.00001 0.00000 2.00375 A46 2.07385 0.00000 0.00000 0.00000 0.00001 2.07386 A47 2.20550 0.00000 -0.00002 0.00000 -0.00001 2.20549 A48 2.04654 -0.00000 -0.00000 -0.00001 -0.00001 2.04654 A49 2.11171 -0.00000 0.00000 -0.00002 -0.00001 2.11169 A50 2.12494 0.00000 -0.00000 0.00002 0.00002 2.12496 A51 2.06628 0.00000 0.00000 0.00001 0.00001 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00001 -0.00001 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92756 -0.00001 0.00001 -0.00002 -0.00001 1.92756 A55 2.14143 0.00000 -0.00004 0.00000 -0.00003 2.14140 A56 2.21417 0.00000 0.00003 0.00001 0.00004 2.21421 A57 1.92097 0.00000 0.00001 0.00001 0.00001 1.92098 A58 2.11079 0.00000 0.00001 0.00000 0.00001 2.11080 A59 2.25133 -0.00000 -0.00002 -0.00001 -0.00003 2.25131 A60 2.06824 0.00000 0.00001 0.00001 0.00002 2.06825 A61 2.08400 -0.00000 0.00000 -0.00001 -0.00001 2.08399 A62 2.13095 0.00000 -0.00001 -0.00000 -0.00001 2.13094 A63 2.12094 -0.00000 -0.00000 -0.00000 -0.00000 2.12094 A64 2.08476 0.00000 -0.00001 0.00001 0.00000 2.08476 A65 2.07748 -0.00000 0.00001 -0.00001 0.00000 2.07748 A66 2.00263 -0.00000 0.00001 -0.00001 0.00000 2.00264 A67 2.12363 0.00001 -0.00001 0.00002 0.00001 2.12364 A68 2.15691 -0.00000 -0.00000 -0.00001 -0.00001 2.15689 A69 2.10726 0.00000 -0.00001 0.00000 -0.00001 2.10725 A70 2.10184 -0.00000 -0.00001 -0.00000 -0.00001 2.10183 A71 2.07402 0.00000 0.00001 0.00000 0.00002 2.07403 A72 2.10751 0.00000 0.00000 0.00001 0.00001 2.10752 A73 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07772 A74 2.09796 -0.00000 -0.00000 -0.00001 -0.00001 2.09795 A75 2.08851 0.00000 -0.00001 0.00001 -0.00000 2.08851 A76 2.09903 -0.00000 0.00000 -0.00001 -0.00001 2.09903 A77 2.09562 -0.00000 0.00001 0.00000 0.00001 2.09563 A78 2.08827 0.00000 -0.00002 -0.00000 -0.00002 2.08826 A79 2.09987 0.00000 0.00001 0.00000 0.00001 2.09988 A80 2.09504 -0.00000 0.00001 -0.00000 0.00001 2.09505 A81 2.09730 -0.00000 0.00002 -0.00001 0.00001 2.09732 A82 2.09246 0.00000 -0.00002 0.00001 -0.00001 2.09245 A83 2.09342 -0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14163 -0.00001 0.00001 -0.00006 -0.00005 3.14158 A85 3.14137 -0.00002 0.00011 -0.00084 -0.00073 3.14065 D1 0.00683 0.00000 -0.00000 0.00002 0.00001 0.00685 D2 3.13888 0.00000 -0.00001 0.00004 0.00002 3.13890 D3 -0.00524 -0.00000 -0.00000 -0.00004 -0.00004 -0.00527 D4 3.12269 -0.00000 -0.00004 -0.00003 -0.00007 3.12262 D5 -2.84395 0.00000 -0.00004 0.00030 0.00026 -2.84369 D6 -0.75822 0.00000 -0.00005 0.00028 0.00022 -0.75799 D7 1.35500 0.00001 -0.00003 0.00031 0.00028 1.35528 D8 3.03781 0.00000 0.00019 -0.00010 0.00009 3.03790 D9 0.00973 0.00000 -0.00002 -0.00003 -0.00005 0.00968 D10 -1.02739 -0.00000 0.00007 -0.00026 -0.00018 -1.02757 D11 1.05898 -0.00000 0.00007 -0.00026 -0.00019 1.05880 D12 3.12213 -0.00000 0.00007 -0.00028 -0.00021 3.12193 D13 1.97451 -0.00000 0.00033 -0.00035 -0.00002 1.97450 D14 -2.22230 -0.00000 0.00033 -0.00035 -0.00002 -2.22232 D15 -0.15916 -0.00001 0.00033 -0.00037 -0.00004 -0.15919 D16 -0.01590 -0.00000 0.00001 0.00007 0.00008 -0.01582 D17 3.13208 -0.00000 -0.00005 0.00002 -0.00003 3.13205 D18 -3.02946 0.00000 -0.00022 0.00015 -0.00007 -3.02953 D19 0.11852 0.00000 -0.00029 0.00011 -0.00018 0.11834 D20 -0.00635 -0.00000 0.00001 0.00001 0.00002 -0.00633 D21 -3.13794 -0.00000 0.00002 -0.00001 0.00001 -3.13794 D22 0.00219 -0.00000 -0.00001 -0.00004 -0.00005 0.00214 D23 -3.12653 -0.00000 0.00004 -0.00002 0.00001 -3.12652 D24 -0.00069 -0.00000 0.00002 -0.00001 0.00000 -0.00068 D25 3.13557 -0.00000 0.00001 0.00002 0.00003 3.13560 D26 0.01431 -0.00000 -0.00000 -0.00007 -0.00007 0.01424 D27 -3.13400 -0.00000 0.00007 -0.00002 0.00004 -3.13395 D28 -0.00844 0.00000 -0.00001 0.00005 0.00004 -0.00840 D29 3.13860 -0.00000 -0.00000 0.00002 0.00002 3.13862 D30 -0.92114 -0.00000 0.00003 -0.00002 0.00000 -0.92114 D31 1.25053 -0.00000 0.00002 -0.00003 -0.00001 1.25052 D32 -2.98701 -0.00000 0.00003 -0.00002 0.00000 -2.98701 D33 -2.99192 -0.00000 0.00001 -0.00001 0.00000 -2.99192 D34 -0.82026 0.00000 0.00000 -0.00001 -0.00001 -0.82026 D35 1.22539 0.00000 0.00001 -0.00001 0.00000 1.22540 D36 1.17489 -0.00000 0.00001 -0.00002 -0.00001 1.17488 D37 -2.93663 0.00000 -0.00000 -0.00002 -0.00002 -2.93665 D38 -0.89098 0.00000 0.00001 -0.00002 -0.00001 -0.89099 D39 1.23038 -0.00000 0.00003 -0.00007 -0.00004 1.23033 D40 -0.85383 0.00000 0.00004 -0.00005 -0.00002 -0.85385 D41 -2.96101 -0.00000 0.00004 -0.00005 -0.00001 -2.96102 D42 -2.99803 -0.00000 0.00004 -0.00010 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-0.00014 -0.00017 -3.12408 D61 1.05689 0.00000 -0.00004 -0.00014 -0.00017 1.05671 D62 -1.03078 -0.00000 -0.00003 -0.00015 -0.00018 -1.03096 D63 1.92985 0.00000 0.00012 -0.00002 0.00010 1.92995 D64 -1.22243 0.00000 0.00011 0.00000 0.00011 -1.22232 D65 -2.17110 0.00000 0.00014 -0.00002 0.00011 -2.17099 D66 0.95981 -0.00000 0.00012 -0.00000 0.00012 0.95993 D67 -0.10487 -0.00000 0.00014 -0.00004 0.00010 -0.10476 D68 3.02604 -0.00000 0.00013 -0.00002 0.00011 3.02616 D69 -0.00456 0.00000 0.00004 0.00006 0.00010 -0.00447 D70 3.13089 0.00000 0.00005 0.00002 0.00008 3.13096 D71 -3.14002 0.00000 -0.00002 0.00005 0.00002 -3.14000 D72 -0.00457 0.00000 -0.00001 0.00001 0.00000 -0.00457 D73 -3.13279 -0.00000 -0.00005 -0.00003 -0.00008 -3.13288 D74 0.01624 -0.00000 -0.00006 -0.00004 -0.00010 0.01614 D75 0.00281 -0.00000 0.00001 -0.00002 -0.00001 0.00280 D76 -3.13135 -0.00000 0.00000 -0.00003 -0.00003 -3.13137 D77 3.13848 0.00000 0.00002 -0.00002 -0.00001 3.13847 D78 -0.00160 0.00000 0.00002 -0.00002 0.00000 -0.00160 D79 0.00289 0.00000 0.00001 0.00001 0.00001 0.00291 D80 -3.13719 0.00000 0.00000 0.00002 0.00002 -3.13717 D81 0.00045 0.00000 -0.00001 0.00001 0.00000 0.00045 D82 -3.14078 -0.00000 0.00001 0.00000 0.00001 -3.14077 D83 3.13448 0.00000 -0.00000 0.00002 0.00002 3.13449 D84 -0.00675 0.00000 0.00002 0.00001 0.00003 -0.00673 D85 0.00296 0.00000 0.00000 0.00005 0.00005 0.00302 D86 -3.12355 0.00000 0.00004 0.00004 0.00009 -3.12346 D87 3.13055 0.00000 -0.00004 0.00003 -0.00001 3.13054 D88 0.00404 0.00000 -0.00000 0.00002 0.00002 0.00406 D89 -2.92845 0.00000 0.00068 0.00019 0.00087 -2.92758 D90 0.21472 0.00000 0.00064 0.00023 0.00087 0.21559 D91 0.22765 0.00000 0.00073 0.00021 0.00094 0.22859 D92 -2.91237 0.00000 0.00069 0.00025 0.00094 -2.91143 D93 -3.14125 0.00000 -0.00001 0.00001 -0.00000 -3.14126 D94 0.00070 -0.00000 -0.00000 -0.00002 -0.00002 0.00067 D95 -0.00119 0.00000 -0.00001 -0.00000 -0.00001 -0.00120 D96 3.14077 -0.00000 -0.00000 -0.00003 -0.00003 3.14074 D97 3.13966 -0.00000 0.00001 -0.00002 -0.00000 3.13966 D98 -0.00229 0.00000 0.00001 0.00001 0.00002 -0.00228 D99 -0.00229 -0.00000 -0.00000 -0.00001 -0.00001 -0.00230 D100 3.13894 0.00000 -0.00001 0.00002 0.00001 3.13895 D101 -3.13074 0.00000 -0.00001 0.00002 0.00000 -3.13074 D102 0.02386 0.00000 0.00002 0.00001 0.00003 0.02390 D103 0.00928 -0.00000 0.00003 -0.00003 0.00000 0.00929 D104 -3.11930 -0.00000 0.00006 -0.00003 0.00003 -3.11927 D105 3.13289 -0.00000 0.00002 -0.00001 0.00001 3.13290 D106 -0.00614 -0.00000 0.00002 -0.00001 0.00000 -0.00614 D107 -0.00717 0.00000 -0.00002 0.00003 0.00001 -0.00716 D108 3.13699 0.00000 -0.00002 0.00003 0.00001 3.13700 D109 -0.00519 -0.00000 -0.00002 -0.00000 -0.00002 -0.00522 D110 -3.14013 0.00000 0.00001 0.00000 0.00001 -3.14012 D111 3.12360 -0.00000 -0.00005 0.00000 -0.00005 3.12354 D112 -0.01135 0.00000 -0.00002 0.00001 -0.00001 -0.01136 D113 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00100 D114 -3.13859 -0.00000 -0.00001 -0.00001 -0.00002 -3.13861 D115 3.14000 0.00000 0.00001 0.00000 0.00001 3.14000 D116 0.00041 -0.00000 -0.00001 -0.00001 -0.00001 0.00039 D117 -0.00112 0.00000 0.00001 0.00003 0.00004 -0.00109 D118 -3.13991 0.00000 0.00002 0.00005 0.00007 -3.13983 D119 3.13383 0.00000 -0.00003 0.00003 0.00000 3.13383 D120 -0.00495 0.00000 -0.00001 0.00005 0.00003 -0.00492 D121 0.00321 -0.00000 0.00000 -0.00003 -0.00003 0.00318 D122 -3.14119 -0.00000 -0.00001 -0.00005 -0.00006 -3.14126 D123 -3.14038 -0.00000 0.00002 -0.00002 -0.00001 -3.14039 D124 -0.00160 -0.00000 0.00000 -0.00004 -0.00004 -0.00164 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003401 0.000006 NO RMS Displacement 0.000563 0.000004 NO Predicted change in Energy=-2.220235D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763119 -1.701363 2.596037 2 9 0 -3.550061 -0.999296 1.766397 3 9 0 -6.991715 -0.957237 -1.399660 4 8 0 -0.814845 0.236849 -1.265585 5 7 0 -2.119448 2.019073 0.701097 6 7 0 1.555760 -1.052510 0.249773 7 7 0 -1.849735 2.725757 -0.421249 8 7 0 -3.658561 3.572629 0.625226 9 7 0 8.633252 0.989926 -1.670648 10 6 0 -1.514194 -0.222196 -0.134638 11 6 0 -0.878713 -1.580720 0.288601 12 6 0 -1.367272 0.817498 1.004156 13 6 0 -2.998787 -0.432922 -0.467850 14 6 0 -0.818815 -2.561587 -0.886877 15 6 0 0.489473 -1.408292 0.897662 16 6 0 -3.943213 -0.805834 0.487105 17 6 0 -3.470754 -0.247752 -1.767300 18 6 0 2.659009 -0.984198 1.074772 19 6 0 -5.286244 -0.988283 0.207757 20 6 0 -4.809845 -0.420212 -2.100742 21 6 0 -3.203374 2.530067 1.301846 22 6 0 2.417521 -1.300440 2.383131 23 6 0 -5.695321 -0.787570 -1.101177 24 6 0 3.954098 -0.573984 0.498391 25 6 0 -2.799790 3.644871 -0.420871 26 6 0 5.152118 -0.725291 1.207874 27 6 0 3.990755 -0.018442 -0.786453 28 6 0 6.357583 -0.322765 0.656057 29 6 0 5.190815 0.385581 -1.349850 30 6 0 6.379846 0.235779 -0.627407 31 6 0 7.626071 0.652394 -1.204539 32 1 0 -1.530235 -1.997604 1.061368 33 1 0 -0.313141 1.081667 1.107649 34 1 0 -1.735182 0.429127 1.952688 35 1 0 -0.160104 -2.178523 -1.667037 36 1 0 -1.814918 -2.714341 -1.308931 37 1 0 -0.436298 -3.526831 -0.547049 38 1 0 -1.013199 1.183545 -1.366145 39 1 0 -2.757852 0.032918 -2.532700 40 1 0 -5.983276 -1.274601 0.984833 41 1 0 -5.163579 -0.274034 -3.113977 42 1 0 -3.612206 2.120899 2.214279 43 1 0 3.102400 -1.307481 3.218022 44 1 0 -2.867741 4.390904 -1.199396 45 1 0 5.152497 -1.171732 2.195947 46 1 0 3.064613 0.094735 -1.337205 47 1 0 7.280447 -0.444707 1.211412 48 1 0 5.210638 0.817344 -2.344023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448002 0.000000 3 F 8.755385 4.676609 0.000000 4 O 4.599866 4.266424 6.292658 0.000000 5 N 5.073622 3.506005 6.083633 2.957390 0.000000 6 N 2.560126 5.326574 8.705690 3.094920 4.810974 7 N 5.960739 4.642513 6.400132 2.824635 1.353443 8 N 7.158935 4.713443 5.977438 4.773817 2.188187 9 N 9.348082 12.814188 15.748158 9.486714 11.059154 10 C 3.851061 2.891811 5.669551 1.406717 2.467402 11 C 2.834507 3.107738 6.372421 2.392306 3.829894 12 C 3.662964 2.940462 6.368860 2.407085 1.449620 13 C 5.014807 2.369925 4.133600 2.419623 2.855163 14 C 3.920866 4.115862 6.398561 2.823948 5.019538 15 C 1.745065 4.152086 7.838962 3.014527 4.311837 16 C 5.234417 1.352251 3.588338 3.734407 3.369275 17 C 6.251190 3.613603 3.610498 2.745980 3.613518 18 C 2.534359 6.247490 9.962933 4.363014 5.656229 19 C 6.542718 2.333198 2.343797 4.864678 4.395017 20 C 7.399933 4.108182 2.353820 4.133913 4.586791 21 C 5.942474 3.576647 5.814718 4.189944 1.340489 22 C 1.715551 6.006920 10.146971 5.111221 5.867921 23 C 7.497724 3.587471 1.341088 4.989540 4.890021 24 C 3.981639 7.622409 11.115768 5.148969 6.607041 25 C 7.097766 5.187999 6.301560 4.033381 2.089234 26 C 4.705637 8.724388 12.422790 6.530571 7.788712 27 C 4.969014 8.021410 11.039566 4.836170 6.610511 28 C 6.079645 9.992595 13.521549 7.446449 8.794674 29 C 6.287277 9.382526 12.256414 6.008093 7.766250 30 C 6.759492 10.288769 13.446870 7.222940 8.785389 31 C 8.190523 11.681630 14.707436 8.451359 10.023692 32 H 2.775328 2.360801 6.080032 3.304432 4.075618 33 H 3.334500 3.904102 7.419372 2.568592 2.075274 34 H 3.345802 2.317085 6.386813 3.352801 2.059629 35 H 4.387918 4.966977 6.945066 2.534536 5.202587 36 H 4.787607 3.925525 5.467620 3.116335 5.151520 37 H 3.827522 4.629902 7.092479 3.850309 5.928568 38 H 5.213146 4.584025 6.350333 0.972466 2.489053 39 H 6.458244 4.491692 4.493304 2.328614 3.848353 40 H 6.949240 2.570441 2.608348 5.836226 5.085072 41 H 8.352681 5.191098 2.597640 4.752792 5.392575 42 H 5.822275 3.152788 5.827226 4.846063 2.128007 43 H 2.452396 6.815969 11.105712 6.150813 6.683455 44 H 8.043891 6.189972 6.756470 4.634106 3.130080 45 H 4.439282 8.714859 12.667135 7.040986 8.080656 46 H 4.898289 7.388042 10.111394 3.882721 5.893407 47 H 6.780261 10.858890 14.518093 8.493162 9.730810 48 H 7.108341 9.846095 12.366826 6.148695 8.027894 6 7 8 9 10 6 N 0.000000 7 N 5.130591 0.000000 8 N 6.980116 2.254807 0.000000 9 N 7.612520 10.698932 12.768324 0.000000 10 C 3.203406 2.980799 4.424523 10.334371 0.000000 11 C 2.491420 4.471299 5.864971 10.046112 1.558382 12 C 3.551075 2.430227 3.603380 10.353492 1.549000 13 C 4.652180 3.361509 4.204112 11.780304 1.536052 14 C 3.034452 5.406997 6.926704 10.127641 2.553853 15 C 1.297424 4.929684 6.487680 8.869544 2.546988 16 C 5.509617 4.204746 4.389880 12.885967 2.574361 17 C 5.475588 3.644353 4.511626 12.167504 2.548405 18 C 1.379293 6.027489 7.802465 6.864843 4.411229 19 C 6.842434 5.098954 4.860613 14.184290 3.864257 20 C 6.815105 4.634659 4.969823 13.523695 3.842668 21 C 6.049056 2.199930 1.323611 12.300955 3.534370 22 C 2.314156 6.502637 7.984724 7.766223 4.791675 23 C 7.380613 5.253028 5.112748 14.449630 4.328473 24 C 2.458215 6.739325 8.669663 5.389345 5.516039 25 C 6.440960 1.321883 1.355370 11.803607 4.085205 26 C 3.736150 7.974316 9.820370 4.831786 6.818735 27 C 2.841172 6.463384 8.567419 4.832327 5.547147 28 C 4.873920 8.821233 10.747009 3.509328 7.912028 29 C 4.223804 7.477170 9.610914 3.509775 6.841292 30 C 5.069609 8.600494 10.652384 2.595174 7.922653 31 C 6.470734 9.731561 11.799100 1.160000 9.244135 32 H 3.327951 4.960884 5.978921 10.940097 2.140738 33 H 2.963688 2.720604 4.198746 9.368314 2.164685 34 H 3.990672 3.305028 3.917034 10.997613 2.197723 35 H 2.808248 5.334679 7.111219 9.346774 2.830022 36 H 4.068503 5.512155 6.831250 11.091290 2.771315 37 H 3.274980 6.411590 7.884133 10.194131 3.500366 38 H 3.769707 1.992747 4.083041 9.653198 1.934868 39 H 5.246672 3.540379 4.828388 11.463693 2.713388 40 H 7.578041 5.921663 5.387880 15.027393 4.725829 41 H 7.554493 5.218342 5.571673 13.929585 4.711386 42 H 6.374769 3.227718 2.152849 12.896628 3.925450 43 H 3.356726 7.350847 8.732049 7.730944 5.807849 44 H 7.162277 2.101086 2.150400 12.002566 4.924073 45 H 4.091249 8.430385 10.129703 5.633736 7.125869 46 H 2.472105 5.649077 7.819716 5.649982 4.744690 47 H 5.836627 9.801921 11.668098 3.492066 8.899836 48 H 4.856157 7.562273 9.750423 3.492492 7.154397 11 12 13 14 15 11 C 0.000000 12 C 2.549933 0.000000 13 C 2.526732 2.528279 0.000000 14 C 1.532134 3.910886 3.075562 0.000000 15 C 1.507522 2.900514 3.870909 2.495253 0.000000 16 C 3.167177 3.088369 1.393895 3.838275 4.492240 17 C 3.566820 3.638732 1.394852 3.627914 4.912461 18 C 3.672790 4.411579 5.890183 4.293191 2.217682 19 C 4.447903 4.387874 2.448944 4.861217 5.831919 20 C 4.744421 4.798295 2.438530 4.689059 6.168428 21 C 4.830040 2.528396 3.457309 6.033372 5.413979 22 C 3.915454 4.551032 6.181997 4.770463 2.436313 23 C 5.075459 5.073528 2.792521 5.193590 6.529344 24 C 4.941011 5.523494 7.021120 5.352591 3.585960 25 C 5.612547 3.475177 4.082916 6.531581 6.171891 26 C 6.160174 6.702547 8.326511 6.588779 4.722603 27 C 5.225723 5.710826 7.009066 5.441474 4.126366 28 C 7.354010 7.816313 9.424276 7.674221 5.972559 29 C 6.587111 6.981146 8.277528 6.709382 5.511071 30 C 7.538264 7.938402 9.403796 7.727438 6.302801 31 C 8.918947 9.262063 10.705524 9.041388 7.719890 32 H 1.093363 2.820395 2.635030 2.149384 2.110287 33 H 2.842361 1.091645 3.462495 4.184153 2.624534 34 H 2.746308 1.088992 2.863361 4.224598 3.072178 35 H 2.167554 4.191500 3.541652 1.090546 2.755519 36 H 2.171102 4.245544 2.704411 1.092559 3.447468 37 H 2.163653 4.705969 4.018072 1.092473 2.726252 38 H 3.224505 2.424395 2.713385 3.780675 3.755059 39 H 3.754294 3.880545 2.130413 3.633188 4.938582 40 H 5.160911 5.068012 3.424307 5.641922 6.474716 41 H 5.625392 5.706348 3.422507 5.391646 7.024015 42 H 4.988206 2.864085 3.753944 6.272629 5.568882 43 H 4.950297 5.421688 7.181574 5.813683 3.495944 44 H 6.467663 4.458283 4.880741 7.254854 7.021340 45 H 6.338828 6.919883 8.607270 6.862366 4.846163 46 H 4.582599 5.064184 6.148091 4.726506 3.726266 47 H 8.289391 8.741805 10.415504 8.630298 6.866168 48 H 7.054192 7.381003 8.513393 7.063622 6.144215 16 17 18 19 20 16 C 0.000000 17 C 2.370025 0.000000 18 C 6.630724 6.796597 0.000000 19 C 1.383855 2.783027 7.992420 0.000000 20 C 2.756213 1.390716 8.135463 2.424629 0.000000 21 C 3.512748 4.148184 6.838799 4.232513 4.781475 22 C 6.655711 7.280523 1.367527 8.011098 8.550716 23 C 2.364922 2.384077 8.635292 1.385979 1.384973 24 C 7.900721 7.769698 1.475718 9.254189 9.142529 25 C 4.684081 4.173197 7.311889 5.295634 4.836030 26 C 9.124200 9.134201 2.510047 10.489461 10.501462 27 C 8.074019 7.529194 2.484027 9.380392 8.907263 28 C 10.313501 10.122969 3.780511 11.671444 11.503082 29 C 9.392782 8.694720 3.763659 10.680937 10.061130 30 C 10.435164 9.928115 4.269705 11.759825 11.305318 31 C 11.782887 11.147488 5.704857 13.092527 12.514219 32 H 2.751827 3.850839 4.310098 3.981831 4.821094 33 H 4.138256 4.472494 3.619745 5.461342 5.724488 34 H 2.923775 4.160372 4.698632 4.202842 5.158025 35 H 4.564704 3.833841 4.109906 5.586487 4.989975 36 H 3.376060 3.005987 5.356442 4.162897 3.854812 37 H 4.557604 4.631339 4.321599 5.525933 5.585066 38 H 3.997143 2.872126 4.913482 5.045088 4.186429 39 H 3.350792 1.082978 6.587167 3.865969 2.145364 40 H 2.151588 3.865414 8.647631 1.082441 3.409941 41 H 3.839258 2.163304 8.901845 3.399870 1.083116 42 H 3.414449 4.635028 7.090010 4.061471 5.148882 43 H 7.572993 8.317621 2.212381 8.918124 9.574974 44 H 5.568395 4.712035 8.037943 6.063406 5.266026 45 H 9.262071 9.535278 2.740380 10.627976 10.875412 46 H 7.297175 6.558453 2.673246 8.561346 7.928130 47 H 11.252803 11.157950 4.654826 12.618420 12.535794 48 H 9.718178 8.765478 4.630823 10.952461 10.099545 21 22 23 24 25 21 C 0.000000 22 C 6.887411 0.000000 23 C 4.794897 8.844301 0.000000 24 C 7.842836 2.537923 9.783431 0.000000 25 C 2.091273 7.716144 5.337925 8.016158 0.000000 26 C 8.967744 3.031509 11.090651 1.400540 9.218675 27 C 7.912736 3.763622 9.721661 1.400284 7.724314 28 C 9.998380 4.411658 12.189193 2.421717 10.037898 29 C 9.060504 4.946613 10.951990 2.422030 8.679617 30 C 10.041110 5.208006 12.127711 2.794171 9.794401 31 C 11.273177 6.619209 13.399391 4.229345 10.875093 32 H 4.832912 4.221123 4.846517 5.693992 5.970455 33 H 3.238677 3.841589 6.110714 4.617542 3.884561 34 H 2.644454 4.519029 5.146761 5.957274 4.136205 35 H 6.344020 4.880476 5.735293 4.918362 6.514046 36 H 6.020613 5.791717 4.337411 6.413197 6.496014 37 H 6.910944 4.656937 5.955496 5.393314 7.552174 38 H 3.705154 5.656598 5.087020 5.589226 3.184898 39 H 4.597607 7.261386 3.369152 7.389595 4.184230 40 H 4.722695 8.516413 2.161378 9.973910 6.025926 41 H 5.586133 9.420445 2.144256 9.811789 5.310191 42 H 1.080322 6.934816 4.877582 8.213136 3.150639 43 H 7.626356 1.079885 9.814565 2.942754 8.520751 44 H 3.135535 8.553356 5.900971 8.606397 1.080409 45 H 9.182773 2.744394 11.344328 2.162212 9.658482 46 H 7.223787 4.025685 8.807419 2.146574 6.916239 47 H 10.898072 5.074767 13.184696 3.404367 11.000009 48 H 9.328526 5.884938 11.093258 3.404997 8.709787 26 27 28 29 30 26 C 0.000000 27 C 2.413657 0.000000 28 C 1.385524 2.788426 0.000000 29 C 2.788815 1.385928 2.426266 0.000000 30 C 2.408159 2.407837 1.399910 1.399342 0.000000 31 C 3.719973 3.720261 2.453938 2.454134 1.435174 32 H 6.803976 6.149216 8.073849 7.527687 8.391028 33 H 5.757099 4.829221 6.831905 6.067731 6.965774 34 H 7.022985 6.363141 8.230398 7.673206 8.517509 35 H 6.212624 4.761408 7.163857 5.942018 7.048449 36 H 7.670086 6.422360 8.739027 7.661038 8.736238 37 H 6.492979 5.653752 7.607255 6.900425 7.786111 38 H 6.948407 5.178839 7.790167 6.255142 7.490068 39 H 8.782619 6.971063 9.663635 8.043931 9.336424 40 H 11.151165 10.207677 12.381877 11.535478 12.558955 41 H 11.193553 9.449049 12.122405 10.524291 11.819204 42 H 9.269683 8.449035 10.382497 9.654404 10.557933 43 H 2.929331 4.299606 4.257880 5.300320 5.283051 44 H 9.812672 8.164057 10.524637 9.000310 10.154314 45 H 1.084249 3.402121 2.131721 3.872902 3.385085 46 H 3.392277 1.083456 3.871828 2.146040 3.393299 47 H 2.146748 3.872369 1.083959 3.408226 2.157638 48 H 3.872870 2.147715 3.408198 1.084063 2.156857 31 32 33 34 35 31 C 0.000000 32 H 9.797692 0.000000 33 H 8.280191 3.311400 0.000000 34 H 9.881852 2.593353 1.778230 0.000000 35 H 8.297742 3.058461 4.283823 4.731081 0.000000 36 H 10.023876 2.492603 4.743930 4.530553 1.775881 37 H 9.104944 2.474316 4.898107 4.856480 1.774427 38 H 8.657091 4.034831 2.572959 3.479233 3.481639 39 H 10.486831 4.306668 4.508728 4.617526 3.519679 40 H 13.918368 4.512002 6.141458 4.678219 6.462107 41 H 12.964543 5.797015 6.571666 6.157876 5.545762 42 H 11.838230 4.756666 3.631593 2.540421 6.742897 43 H 6.622971 5.156427 4.672004 5.293305 5.938557 44 H 11.139864 6.907461 4.774881 5.187871 7.120910 45 H 4.583590 6.828488 6.011272 7.075454 6.645300 46 H 4.597334 5.589603 4.284923 5.828657 3.959203 47 H 2.675800 8.947745 7.746171 9.088160 8.164153 48 H 2.675808 8.059777 6.518898 8.176604 6.186954 36 37 38 39 40 36 H 0.000000 37 H 1.772343 0.000000 38 H 3.979892 4.815743 0.000000 39 H 3.151851 4.690867 2.393451 0.000000 40 H 4.970856 6.179657 6.022561 4.948333 0.000000 41 H 4.519603 6.286254 4.733403 2.493917 4.298056 42 H 6.246823 7.043308 4.522489 5.255796 4.320061 43 H 6.830270 5.623492 6.645146 8.319257 9.356160 44 H 7.183658 8.308310 3.708677 4.558708 6.824615 45 H 7.950390 6.656212 7.500110 9.294348 11.201911 46 H 5.630412 5.098673 4.220770 5.944252 9.440934 47 H 9.707165 8.493517 8.836265 10.724456 13.291592 48 H 7.931120 7.347712 6.310824 8.009230 11.864284 41 42 43 44 45 41 H 0.000000 42 H 6.044235 0.000000 43 H 10.463682 7.605736 0.000000 44 H 5.540590 4.166573 9.360970 0.000000 45 H 11.637121 9.362787 2.294769 10.334191 0.000000 46 H 8.425915 7.829322 4.766312 7.325905 4.294922 47 H 13.175428 11.235567 4.714546 11.496993 2.454800 48 H 10.459843 10.015985 6.316320 8.907340 4.956927 46 47 48 46 H 0.000000 47 H 4.955775 0.000000 48 H 2.478159 4.303254 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833475 0.0627133 0.0596628 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8904680626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8483534933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000003 0.000030 -0.000009 Rot= 1.000000 0.000012 0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3061 377. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606618 A.U. after 6 cycles NFock= 6 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 -0.000003899 -0.000004654 -0.000012102 2 9 0.000002521 -0.000002752 0.000000136 3 9 -0.000008891 0.000001189 -0.000001955 4 8 -0.000004623 0.000006832 -0.000004911 5 7 0.000005387 0.000012730 0.000031657 6 7 0.000000571 -0.000008483 0.000005878 7 7 -0.000003407 -0.000002220 -0.000004936 8 7 0.000014052 -0.000004012 0.000003821 9 7 -0.000011444 -0.000015082 0.000001247 10 6 -0.000003571 -0.000009294 0.000011013 11 6 0.000000427 0.000009399 -0.000005243 12 6 -0.000004662 -0.000006487 -0.000010133 13 6 -0.000001456 0.000001071 -0.000005299 14 6 -0.000001709 0.000001192 -0.000004689 15 6 0.000005328 0.000001546 0.000005856 16 6 0.000012320 0.000001361 0.000005540 17 6 0.000001982 0.000004956 0.000000573 18 6 -0.000001274 0.000001388 -0.000002597 19 6 -0.000014230 -0.000000072 -0.000011945 20 6 -0.000004240 0.000000905 0.000000965 21 6 -0.000008445 -0.000020818 -0.000011477 22 6 0.000003720 -0.000002388 0.000000434 23 6 0.000015548 0.000002537 0.000009433 24 6 0.000003626 -0.000002895 -0.000003206 25 6 -0.000002688 0.000005877 0.000005505 26 6 0.000001088 0.000002256 -0.000009473 27 6 -0.000001707 0.000004119 0.000002129 28 6 -0.000011794 -0.000002848 -0.000006850 29 6 0.000003277 -0.000003813 0.000006414 30 6 -0.000000534 -0.000010909 -0.000002420 31 6 0.000015124 0.000032968 -0.000002629 32 1 -0.000000126 -0.000006651 0.000002805 33 1 0.000001703 -0.000001544 -0.000001851 34 1 -0.000000904 -0.000000021 0.000002870 35 1 -0.000001842 0.000001748 -0.000000084 36 1 -0.000002552 0.000000940 -0.000004319 37 1 0.000000832 -0.000000281 -0.000006274 38 1 0.000004938 0.000004093 0.000001351 39 1 -0.000000290 0.000003201 0.000001882 40 1 0.000003094 -0.000001193 0.000001256 41 1 -0.000000441 0.000004514 0.000002020 42 1 -0.000001158 0.000002784 0.000007493 43 1 0.000002315 -0.000002436 -0.000003467 44 1 -0.000001781 0.000003379 0.000007197 45 1 -0.000000313 -0.000005655 0.000002483 46 1 -0.000001697 0.000001473 -0.000001588 47 1 0.000002107 -0.000001984 -0.000001180 48 1 -0.000000281 0.000004036 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032968 RMS 0.000006926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023643 RMS 0.000003424 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.35D-08 DEPred=-2.22D-08 R= 6.09D-01 Trust test= 6.09D-01 RLast= 2.16D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00118 0.00326 0.00526 0.00644 0.00715 Eigenvalues --- 0.00754 0.00944 0.01277 0.01487 0.01630 Eigenvalues --- 0.01736 0.01782 0.01836 0.02015 0.02094 Eigenvalues --- 0.02100 0.02152 0.02159 0.02178 0.02189 Eigenvalues --- 0.02194 0.02206 0.02214 0.02218 0.02220 Eigenvalues --- 0.02246 0.02255 0.02278 0.02286 0.02295 Eigenvalues --- 0.02419 0.02474 0.02501 0.02590 0.02713 Eigenvalues --- 0.03777 0.03936 0.04913 0.05088 0.05455 Eigenvalues --- 0.05611 0.05687 0.05852 0.06064 0.06588 Eigenvalues --- 0.07275 0.07781 0.08301 0.09287 0.12750 Eigenvalues --- 0.14712 0.15759 0.15934 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16035 0.16078 0.16140 0.16329 0.17126 Eigenvalues --- 0.17596 0.19196 0.20664 0.21973 0.22333 Eigenvalues --- 0.22784 0.23344 0.23564 0.23778 0.24121 Eigenvalues --- 0.24299 0.24607 0.24800 0.24979 0.25000 Eigenvalues --- 0.25053 0.25204 0.25842 0.25905 0.26945 Eigenvalues --- 0.27593 0.28886 0.29027 0.29556 0.30505 Eigenvalues --- 0.31392 0.32498 0.33061 0.33968 0.34511 Eigenvalues --- 0.34536 0.34635 0.34662 0.34967 0.35105 Eigenvalues --- 0.35473 0.35490 0.35496 0.35594 0.35656 Eigenvalues --- 0.35722 0.35753 0.35973 0.35982 0.36051 Eigenvalues --- 0.36835 0.39418 0.40572 0.41961 0.42621 Eigenvalues --- 0.43059 0.43650 0.45117 0.46074 0.46377 Eigenvalues --- 0.46680 0.46810 0.47573 0.47665 0.47792 Eigenvalues --- 0.48340 0.48975 0.49063 0.49625 0.52633 Eigenvalues --- 0.53184 0.53797 0.55072 0.56758 0.61335 Eigenvalues --- 0.62530 0.65897 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.67823608D-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: 1.42648 -0.44294 0.01645 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029698 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29769 -0.00001 0.00001 -0.00001 0.00001 3.29770 R2 3.24192 0.00000 -0.00001 0.00000 -0.00000 3.24192 R3 2.55538 0.00000 0.00001 0.00000 0.00001 2.55539 R4 2.53429 0.00001 0.00000 0.00001 0.00001 2.53430 R5 2.65831 0.00001 -0.00001 0.00001 0.00000 2.65831 R6 1.83769 0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55764 0.00001 -0.00001 0.00000 -0.00000 2.55763 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73939 R9 2.53316 -0.00001 -0.00000 -0.00000 -0.00001 2.53315 R10 2.45178 -0.00001 -0.00000 -0.00001 -0.00001 2.45177 R11 2.60649 -0.00000 0.00001 -0.00000 0.00001 2.60650 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49799 R13 2.50126 -0.00000 0.00001 -0.00000 0.00000 2.50126 R14 2.56128 -0.00001 0.00001 -0.00001 0.00000 2.56128 R15 2.19208 -0.00002 0.00000 -0.00001 -0.00000 2.19208 R16 2.94491 0.00000 -0.00000 -0.00000 -0.00001 2.94491 R17 2.92719 -0.00001 -0.00000 -0.00001 -0.00002 2.92717 R18 2.90272 -0.00001 -0.00000 -0.00002 -0.00002 2.90270 R19 2.89531 0.00000 -0.00001 0.00000 -0.00000 2.89531 R20 2.84880 0.00000 -0.00000 0.00000 0.00000 2.84880 R21 2.06616 0.00001 0.00000 0.00001 0.00001 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63408 -0.00000 -0.00001 -0.00001 -0.00003 2.63405 R25 2.63589 -0.00000 0.00001 0.00000 0.00001 2.63590 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61511 0.00001 0.00001 0.00001 0.00002 2.61513 R30 2.62807 0.00000 -0.00001 -0.00000 -0.00001 2.62806 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00001 -0.00000 -0.00001 2.58424 R33 2.78870 -0.00000 -0.00001 -0.00000 -0.00001 2.78869 R34 2.61912 -0.00001 -0.00001 -0.00001 -0.00002 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00001 0.00000 0.00001 2.61723 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04151 0.00000 0.00000 0.00000 0.00000 2.04151 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64664 -0.00001 -0.00000 -0.00000 -0.00001 2.64663 R41 2.64615 -0.00000 -0.00001 -0.00000 -0.00001 2.64615 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00001 -0.00000 0.00000 2.61827 R44 2.04893 0.00001 0.00000 0.00001 0.00001 2.04894 R45 2.61902 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04743 0.00000 0.00000 0.00000 0.00001 2.04744 R47 2.64545 -0.00000 -0.00001 -0.00000 -0.00001 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04858 0.00000 -0.00000 0.00000 -0.00000 2.04858 R51 2.71209 0.00001 0.00000 0.00001 0.00001 2.71210 A1 1.56199 0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87487 0.00001 0.00001 0.00003 0.00004 1.87491 A3 2.09758 -0.00001 -0.00001 -0.00003 -0.00004 2.09754 A4 1.91106 -0.00000 0.00001 -0.00000 0.00000 1.91106 A5 2.26770 0.00001 0.00001 0.00001 0.00002 2.26772 A6 1.95224 0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79218 0.00000 -0.00000 -0.00000 -0.00000 1.79218 A8 1.79121 0.00001 -0.00000 -0.00000 -0.00001 1.79120 A9 1.87558 0.00000 -0.00000 0.00002 0.00001 1.87560 A10 1.90167 -0.00000 0.00001 0.00001 0.00002 1.90169 A11 1.92929 0.00000 0.00000 0.00001 0.00001 1.92930 A12 1.92493 0.00001 -0.00001 0.00001 -0.00001 1.92493 A13 1.91075 -0.00000 -0.00001 -0.00001 -0.00002 1.91073 A14 1.92115 -0.00000 0.00002 -0.00003 -0.00002 1.92114 A15 1.94515 -0.00001 0.00001 -0.00001 -0.00001 1.94514 A16 1.96071 0.00000 -0.00000 0.00001 0.00001 1.96072 A17 1.85600 0.00000 -0.00000 0.00001 0.00001 1.85601 A18 1.92592 0.00000 -0.00001 0.00001 0.00001 1.92593 A19 1.89806 -0.00000 -0.00000 -0.00001 -0.00001 1.89804 A20 1.87431 -0.00000 0.00001 -0.00001 -0.00001 1.87430 A21 1.93204 -0.00000 0.00001 -0.00001 -0.00000 1.93204 A22 1.89682 0.00000 -0.00001 0.00000 -0.00001 1.89681 A23 1.87801 -0.00000 0.00000 -0.00001 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94866 0.00000 -0.00000 0.00001 0.00001 1.94867 A26 1.90706 0.00000 -0.00000 0.00001 0.00001 1.90707 A27 2.14472 -0.00001 0.00002 -0.00003 -0.00001 2.14471 A28 2.10704 0.00001 -0.00001 0.00002 0.00001 2.10705 A29 2.03141 0.00000 -0.00001 0.00001 -0.00000 2.03141 A30 1.92580 -0.00000 0.00001 -0.00000 0.00000 1.92580 A31 1.92862 0.00000 0.00001 0.00000 0.00001 1.92863 A32 1.91843 0.00000 -0.00000 0.00001 0.00001 1.91844 A33 1.90017 0.00000 -0.00001 -0.00000 -0.00001 1.90016 A34 1.89799 -0.00000 -0.00001 -0.00001 -0.00001 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89215 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11334 -0.00000 -0.00001 -0.00001 -0.00002 2.11332 A38 2.18402 0.00000 0.00001 0.00000 0.00002 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00001 -0.00001 2.08221 A40 2.04235 0.00000 -0.00001 0.00001 0.00000 2.04235 A41 2.15860 -0.00000 0.00001 -0.00000 0.00001 2.15861 A42 2.13259 -0.00000 0.00000 -0.00001 -0.00001 2.13258 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06019 A44 2.09039 0.00000 -0.00000 0.00000 0.00000 2.09039 A45 2.00375 -0.00000 0.00000 -0.00000 -0.00000 2.00375 A46 2.07386 0.00000 0.00000 -0.00000 0.00000 2.07386 A47 2.20549 0.00000 -0.00000 0.00000 -0.00000 2.20549 A48 2.04654 -0.00000 -0.00000 -0.00001 -0.00001 2.04653 A49 2.11169 -0.00000 -0.00001 -0.00001 -0.00002 2.11168 A50 2.12496 0.00000 0.00001 0.00002 0.00003 2.12498 A51 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92756 -0.00000 -0.00000 0.00000 0.00000 1.92756 A55 2.14140 0.00001 -0.00001 0.00001 -0.00000 2.14139 A56 2.21421 -0.00000 0.00002 -0.00002 -0.00000 2.21421 A57 1.92098 -0.00000 0.00001 -0.00000 0.00000 1.92098 A58 2.11080 0.00000 0.00000 0.00001 0.00001 2.11081 A59 2.25131 -0.00000 -0.00001 -0.00000 -0.00001 2.25129 A60 2.06825 -0.00000 0.00001 0.00000 0.00001 2.06826 A61 2.08399 -0.00000 -0.00000 -0.00001 -0.00001 2.08398 A62 2.13094 0.00000 -0.00000 0.00001 0.00000 2.13094 A63 2.12094 -0.00000 -0.00000 -0.00001 -0.00001 2.12093 A64 2.08476 0.00000 0.00000 0.00001 0.00001 2.08477 A65 2.07748 -0.00000 0.00000 -0.00000 0.00000 2.07749 A66 2.00264 -0.00001 0.00000 0.00000 0.00001 2.00264 A67 2.12364 0.00001 0.00000 0.00001 0.00001 2.12366 A68 2.15689 0.00000 -0.00001 -0.00001 -0.00002 2.15688 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10183 -0.00000 -0.00000 -0.00000 -0.00000 2.10183 A71 2.07403 0.00000 0.00001 0.00000 0.00001 2.07404 A72 2.10752 -0.00000 0.00000 -0.00000 0.00000 2.10752 A73 2.07772 0.00000 0.00000 0.00001 0.00001 2.07772 A74 2.09795 0.00000 -0.00001 -0.00000 -0.00001 2.09794 A75 2.08851 0.00000 -0.00000 0.00001 0.00001 2.08852 A76 2.09903 -0.00000 -0.00000 -0.00001 -0.00001 2.09902 A77 2.09563 -0.00000 0.00000 0.00000 0.00000 2.09563 A78 2.08826 0.00000 -0.00001 0.00000 -0.00000 2.08825 A79 2.09988 -0.00000 0.00001 -0.00000 0.00000 2.09989 A80 2.09505 -0.00000 0.00000 -0.00000 0.00000 2.09505 A81 2.09732 -0.00000 0.00000 -0.00001 -0.00000 2.09731 A82 2.09245 0.00000 -0.00000 0.00001 0.00000 2.09245 A83 2.09342 0.00000 -0.00000 0.00000 -0.00000 2.09341 A84 3.14158 -0.00000 -0.00002 -0.00002 -0.00004 3.14154 A85 3.14065 0.00002 -0.00032 0.00071 0.00039 3.14104 D1 0.00685 0.00000 0.00001 0.00007 0.00008 0.00693 D2 3.13890 0.00000 0.00001 0.00002 0.00003 3.13893 D3 -0.00527 -0.00000 -0.00002 -0.00005 -0.00007 -0.00534 D4 3.12262 -0.00000 -0.00003 -0.00004 -0.00007 3.12255 D5 -2.84369 0.00000 0.00011 0.00016 0.00027 -2.84342 D6 -0.75799 0.00001 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1.02054 D60 -3.12408 0.00000 -0.00007 -0.00004 -0.00011 -3.12420 D61 1.05671 0.00000 -0.00007 -0.00004 -0.00011 1.05660 D62 -1.03096 0.00000 -0.00007 -0.00005 -0.00012 -1.03108 D63 1.92995 0.00000 0.00004 0.00001 0.00005 1.93000 D64 -1.22232 0.00000 0.00004 -0.00005 -0.00000 -1.22232 D65 -2.17099 -0.00000 0.00004 0.00001 0.00006 -2.17093 D66 0.95993 -0.00000 0.00005 -0.00005 0.00000 0.95993 D67 -0.10476 -0.00000 0.00004 0.00000 0.00004 -0.10472 D68 3.02616 -0.00000 0.00004 -0.00006 -0.00002 3.02614 D69 -0.00447 -0.00000 0.00004 -0.00002 0.00002 -0.00445 D70 3.13096 -0.00000 0.00003 -0.00001 0.00002 3.13099 D71 -3.14000 -0.00000 0.00001 0.00000 0.00001 -3.13999 D72 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00455 D73 -3.13288 0.00000 -0.00003 0.00001 -0.00002 -3.13290 D74 0.01614 0.00000 -0.00004 0.00001 -0.00003 0.01611 D75 0.00280 -0.00000 -0.00000 -0.00001 -0.00001 0.00278 D76 -3.13137 -0.00000 -0.00001 -0.00001 -0.00002 -3.13140 D77 3.13847 0.00000 -0.00000 -0.00000 -0.00000 3.13847 D78 -0.00160 0.00000 -0.00000 0.00000 0.00000 -0.00160 D79 0.00291 -0.00000 0.00001 -0.00001 -0.00001 0.00290 D80 -3.13717 -0.00000 0.00001 -0.00001 -0.00000 -3.13717 D81 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D82 -3.14077 -0.00000 0.00000 -0.00000 0.00000 -3.14077 D83 3.13449 0.00000 0.00001 0.00000 0.00001 3.13451 D84 -0.00673 -0.00000 0.00001 0.00000 0.00001 -0.00672 D85 0.00302 -0.00000 0.00002 0.00002 0.00005 0.00306 D86 -3.12346 0.00000 0.00003 0.00001 0.00005 -3.12341 D87 3.13054 0.00000 -0.00000 0.00002 0.00002 3.13056 D88 0.00406 0.00000 0.00001 0.00001 0.00002 0.00408 D89 -2.92758 0.00000 0.00035 0.00009 0.00043 -2.92715 D90 0.21559 0.00000 0.00035 0.00010 0.00045 0.21604 D91 0.22859 0.00000 0.00037 0.00009 0.00047 0.22905 D92 -2.91143 0.00000 0.00038 0.00011 0.00048 -2.91094 D93 -3.14126 0.00000 -0.00000 -0.00000 -0.00001 -3.14126 D94 0.00067 0.00000 -0.00001 0.00000 -0.00001 0.00067 D95 -0.00120 0.00000 -0.00000 -0.00001 -0.00001 -0.00121 D96 3.14074 0.00000 -0.00001 0.00000 -0.00001 3.14073 D97 3.13966 -0.00000 -0.00000 0.00001 0.00001 3.13966 D98 -0.00228 -0.00000 0.00001 0.00000 0.00001 -0.00227 D99 -0.00230 0.00000 -0.00000 0.00001 0.00001 -0.00229 D100 3.13895 0.00000 0.00000 0.00000 0.00001 3.13896 D101 -3.13074 0.00000 0.00000 0.00001 0.00001 -3.13072 D102 0.02390 0.00000 0.00001 0.00001 0.00002 0.02392 D103 0.00929 -0.00000 -0.00000 -0.00000 -0.00000 0.00928 D104 -3.11927 -0.00000 0.00001 -0.00000 0.00001 -3.11926 D105 3.13290 -0.00000 0.00000 -0.00001 -0.00001 3.13289 D106 -0.00614 -0.00000 0.00000 -0.00001 -0.00001 -0.00615 D107 -0.00716 0.00000 0.00000 0.00000 0.00001 -0.00715 D108 3.13700 0.00000 0.00000 0.00000 0.00001 3.13700 D109 -0.00522 0.00000 -0.00001 0.00001 0.00000 -0.00521 D110 -3.14012 -0.00000 0.00001 -0.00001 -0.00000 -3.14012 D111 3.12354 0.00000 -0.00002 0.00001 -0.00001 3.12353 D112 -0.01136 -0.00000 -0.00001 -0.00001 -0.00001 -0.01137 D113 0.00100 -0.00000 0.00000 -0.00001 -0.00001 0.00099 D114 -3.13861 0.00000 -0.00001 0.00001 0.00001 -3.13860 D115 3.14000 -0.00000 0.00000 -0.00001 -0.00001 3.13999 D116 0.00039 0.00000 -0.00001 0.00001 0.00001 0.00040 D117 -0.00109 -0.00000 0.00002 -0.00002 -0.00000 -0.00109 D118 -3.13983 -0.00000 0.00003 -0.00003 -0.00000 -3.13984 D119 3.13383 0.00000 0.00000 0.00000 0.00000 3.13383 D120 -0.00492 -0.00000 0.00002 -0.00001 0.00000 -0.00492 D121 0.00318 0.00000 -0.00001 0.00002 0.00001 0.00319 D122 -3.14126 0.00000 -0.00003 0.00003 0.00001 -3.14125 D123 -3.14039 -0.00000 -0.00000 -0.00000 -0.00001 -3.14040 D124 -0.00164 0.00000 -0.00002 0.00001 -0.00001 -0.00165 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001595 0.000006 NO RMS Displacement 0.000297 0.000004 NO Predicted change in Energy=-1.338855D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763151 -1.701293 2.596090 2 9 0 -3.549946 -0.999501 1.766397 3 9 0 -6.991703 -0.957455 -1.399569 4 8 0 -0.814851 0.236843 -1.265576 5 7 0 -2.119467 2.019132 0.701002 6 7 0 1.555768 -1.052515 0.249795 7 7 0 -1.849498 2.725853 -0.421257 8 7 0 -3.658629 3.572623 0.624784 9 7 0 8.633321 0.989641 -1.670740 10 6 0 -1.514203 -0.222170 -0.134614 11 6 0 -0.878725 -1.580670 0.288694 12 6 0 -1.367329 0.817553 1.004148 13 6 0 -2.998784 -0.432938 -0.467814 14 6 0 -0.818885 -2.561612 -0.886722 15 6 0 0.489480 -1.408232 0.897712 16 6 0 -3.943154 -0.805977 0.487127 17 6 0 -3.470799 -0.247690 -1.767244 18 6 0 2.659025 -0.984165 1.074790 19 6 0 -5.286190 -0.988501 0.207806 20 6 0 -4.809884 -0.420216 -2.100656 21 6 0 -3.203623 2.530002 1.301436 22 6 0 2.417538 -1.300326 2.383164 23 6 0 -5.695311 -0.787718 -1.101092 24 6 0 3.954103 -0.573964 0.498394 25 6 0 -2.799553 3.644965 -0.421059 26 6 0 5.152177 -0.725716 1.207682 27 6 0 3.990699 -0.017968 -0.786251 28 6 0 6.357643 -0.323182 0.655865 29 6 0 5.190758 0.386065 -1.349648 30 6 0 6.379848 0.235818 -0.627396 31 6 0 7.626078 0.652447 -1.204524 32 1 0 -1.530229 -1.997513 1.061506 33 1 0 -0.313201 1.081718 1.107689 34 1 0 -1.735303 0.429227 1.952675 35 1 0 -0.160288 -2.178554 -1.666982 36 1 0 -1.815021 -2.714474 -1.308667 37 1 0 -0.436253 -3.526808 -0.546883 38 1 0 -1.012998 1.183590 -1.366058 39 1 0 -2.757943 0.033102 -2.532638 40 1 0 -5.983163 -1.274920 0.984897 41 1 0 -5.163655 -0.273979 -3.113869 42 1 0 -3.612694 2.120761 2.213730 43 1 0 3.102423 -1.307281 3.218052 44 1 0 -2.867318 4.391055 -1.199546 45 1 0 5.152596 -1.172521 2.195594 46 1 0 3.064511 0.095561 -1.336860 47 1 0 7.280549 -0.445469 1.211075 48 1 0 5.210533 0.818188 -2.343665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447889 0.000000 3 F 8.755362 4.676623 0.000000 4 O 4.599883 4.266398 6.292679 0.000000 5 N 5.073698 3.506206 6.083680 2.957365 0.000000 6 N 2.560128 5.326463 8.705671 3.094935 4.811024 7 N 5.960700 4.642802 6.400478 2.824631 1.353441 8 N 7.159077 4.713747 5.977374 4.773674 2.188187 9 N 9.348076 12.814156 15.748209 9.486771 11.059271 10 C 3.851089 2.891771 5.669548 1.406720 2.467395 11 C 2.834499 3.107537 6.372372 2.392319 3.829885 12 C 3.663033 2.940498 6.368838 2.407094 1.449621 13 C 5.014817 2.369910 4.133605 2.419627 2.855167 14 C 3.920838 4.115571 6.398439 2.823986 5.019522 15 C 1.745070 4.151944 7.838929 3.014526 4.311859 16 C 5.234369 1.352256 3.588345 3.734397 3.369394 17 C 6.251238 3.613599 3.610501 2.745997 3.613422 18 C 2.534357 6.247390 9.962918 4.363025 5.656280 19 C 6.542668 2.333210 2.343799 4.864688 4.395137 20 C 7.399953 4.108177 2.353823 4.133930 4.586726 21 C 5.942666 3.576803 5.814409 4.189792 1.340486 22 C 1.715549 6.006810 10.146943 5.111216 5.867955 23 C 7.497700 3.587469 1.341094 4.989556 4.890052 24 C 3.981629 7.622314 11.115755 5.148973 6.607076 25 C 7.097783 5.188364 6.301895 4.033305 2.089227 26 C 4.705632 8.724338 12.422773 6.530616 7.788949 27 C 4.968992 8.021269 11.039563 4.836113 6.610282 28 C 6.079638 9.992548 13.521544 7.446491 8.794878 29 C 6.287258 9.382401 12.256423 6.008051 7.766046 30 C 6.759478 10.288687 13.446879 7.222948 8.785398 31 C 8.190514 11.681559 14.707459 8.451375 10.023698 32 H 2.775299 2.360542 6.079994 3.304455 4.075611 33 H 3.334520 3.904086 7.419364 2.568628 2.075268 34 H 3.345948 2.317087 6.386719 3.352817 2.059628 35 H 4.387973 4.966693 6.944841 2.534506 5.202528 36 H 4.787550 3.925190 5.467487 3.116483 5.151552 37 H 3.827448 4.629647 7.092430 3.850314 5.928564 38 H 5.213048 4.584132 6.350599 0.972465 2.489005 39 H 6.458334 4.491685 4.493303 2.328640 3.848168 40 H 6.949136 2.570436 2.608374 5.836223 5.085226 41 H 8.352717 5.191092 2.597638 4.752812 5.392465 42 H 5.822569 3.152790 5.826582 4.845889 2.128004 43 H 2.452402 6.815867 11.105683 6.150794 6.683465 44 H 8.043871 6.190387 6.757006 4.634054 3.130077 45 H 4.439282 8.714837 12.667102 7.041053 8.081050 46 H 4.898269 7.387856 10.111391 3.882588 5.892932 47 H 6.780253 10.858865 14.518084 8.493224 9.731122 48 H 7.108316 9.845943 12.366842 6.148617 8.027525 6 7 8 9 10 6 N 0.000000 7 N 5.130517 0.000000 8 N 6.980147 2.254812 0.000000 9 N 7.612530 10.698838 12.768448 0.000000 10 C 3.203430 2.980843 4.424444 10.334428 0.000000 11 C 2.491429 4.471305 5.864917 10.046139 1.558378 12 C 3.551154 2.430201 3.603385 10.353629 1.548992 13 C 4.652180 3.361694 4.204008 11.780349 1.536043 14 C 3.034472 5.407042 6.926589 10.127698 2.553844 15 C 1.297421 4.929620 6.487697 8.869548 2.546995 16 C 5.509560 4.205042 4.389994 12.885975 2.574334 17 C 5.475633 3.644483 4.511305 12.167580 2.548411 18 C 1.379299 6.027369 7.802537 6.864842 4.411250 19 C 6.842386 5.099313 4.860728 14.184314 3.864247 20 C 6.815127 4.634869 4.969525 13.523767 3.842664 21 C 6.049146 2.199928 1.323612 12.301210 3.534237 22 C 2.314157 6.502499 7.984820 7.766212 4.791682 23 C 7.380593 5.253344 5.112660 14.449678 4.328463 24 C 2.458215 6.739165 8.669709 5.389349 5.516052 25 C 6.440899 1.321882 1.355372 11.803519 4.085206 26 C 3.736108 7.974348 9.820682 4.831783 6.818793 27 C 2.841227 6.462946 8.567122 4.832343 5.547096 28 C 4.873892 8.821223 10.747277 3.509317 7.912080 29 C 4.223847 7.476746 9.610629 3.509793 6.841254 30 C 5.069617 8.600286 10.652383 2.595179 7.922666 31 C 6.470750 9.731344 11.799085 1.159998 9.244155 32 H 3.327953 4.960918 5.978899 10.940110 2.140748 33 H 2.963777 2.720490 4.198773 9.368479 2.164681 34 H 3.990803 3.305009 3.917067 10.997798 2.197721 35 H 2.808353 5.334647 7.111021 9.346926 2.829960 36 H 4.068554 5.512335 6.831158 11.091412 2.771366 37 H 3.274900 6.411615 7.884061 10.194044 3.500367 38 H 3.769576 1.992726 4.082927 9.653078 1.934896 39 H 5.246770 3.540354 4.827914 11.463801 2.713406 40 H 7.577949 5.922046 5.388118 15.027383 4.725801 41 H 7.554535 5.218504 5.571263 13.929677 4.711385 42 H 6.374929 3.227716 2.152850 12.897031 3.925266 43 H 3.356724 7.350664 8.732143 7.730910 5.807845 44 H 7.162173 2.101092 2.150391 12.002347 4.924109 45 H 4.091175 8.430573 10.130228 5.633732 7.125956 46 H 2.472217 5.648385 7.819119 5.650000 4.744572 47 H 5.836581 9.802018 11.668522 3.492047 8.899910 48 H 4.856220 7.561671 9.749904 3.492521 7.154321 11 12 13 14 15 11 C 0.000000 12 C 2.549918 0.000000 13 C 2.526706 2.528250 0.000000 14 C 1.532133 3.910874 3.075499 0.000000 15 C 1.507523 2.900550 3.870897 2.495257 0.000000 16 C 3.167057 3.088371 1.393881 3.838069 4.492164 17 C 3.566870 3.638673 1.394859 3.627974 4.912500 18 C 3.672798 4.411656 5.890185 4.293219 2.217682 19 C 4.447803 4.387877 2.448947 4.861017 5.831853 20 C 4.744435 4.798236 2.438528 4.689060 6.168440 21 C 4.829951 2.528406 3.457054 6.033204 5.414027 22 C 3.915450 4.551079 6.181989 4.770475 2.436313 23 C 5.075409 5.073496 2.792519 5.193475 6.529310 24 C 4.941018 5.523563 7.021117 5.352635 3.585955 25 C 5.612539 3.475161 4.083035 6.531576 6.171847 26 C 6.160136 6.702766 8.326534 6.588674 4.722568 27 C 5.225786 5.710700 7.009028 5.441720 4.126391 28 C 7.353986 7.816506 9.424300 7.674158 5.972534 29 C 6.587172 6.981049 8.277499 6.709613 5.511093 30 C 7.538285 7.938458 9.403800 7.727524 6.302800 31 C 8.918980 9.262120 10.705536 9.041492 7.719898 32 H 1.093368 2.820358 2.635028 2.149375 2.110285 33 H 2.842337 1.091645 3.462477 4.184166 2.624546 34 H 2.746315 1.088992 2.863299 4.224585 3.072273 35 H 2.167553 4.191484 3.541502 1.090545 2.755585 36 H 2.171111 4.245558 2.704392 1.092562 3.447478 37 H 2.163659 4.705961 4.018065 1.092475 2.726206 38 H 3.224495 2.424337 2.713549 3.780737 3.754948 39 H 3.754415 3.880467 2.130421 3.633390 4.938674 40 H 5.160762 5.068011 3.424298 5.641657 6.474603 41 H 5.625433 5.706277 3.422505 5.391704 7.024048 42 H 4.988080 2.864106 3.753525 6.272383 5.568979 43 H 4.950295 5.421713 7.181561 5.813706 3.495946 44 H 6.467678 4.458267 4.880945 7.254896 7.021276 45 H 6.338746 6.920214 8.607307 6.862131 4.846103 46 H 4.582716 5.063872 6.148016 4.726939 3.726324 47 H 8.289344 8.742073 10.415542 8.630159 6.866129 48 H 7.054282 7.380794 8.513343 7.063965 6.144250 16 17 18 19 20 16 C 0.000000 17 C 2.370019 0.000000 18 C 6.630676 6.796638 0.000000 19 C 1.383865 2.783032 7.992379 0.000000 20 C 2.756203 1.390712 8.135484 2.424626 0.000000 21 C 3.512658 4.147741 6.838960 4.232373 4.781014 22 C 6.655655 7.280552 1.367522 8.011046 8.550724 23 C 2.364916 2.384081 8.635275 1.385968 1.384979 24 C 7.900673 7.769732 1.475711 9.254151 9.142547 25 C 4.684390 4.173194 7.311804 5.296022 4.836132 26 C 9.124182 9.134243 2.510032 10.489438 10.501481 27 C 8.073938 7.529214 2.484022 9.380339 8.907285 28 C 10.313485 10.123014 3.780499 11.671429 11.503108 29 C 9.392713 8.694745 3.763655 10.680896 10.061160 30 C 10.435127 9.928156 4.269698 11.759803 11.305352 31 C 11.782861 11.147537 5.704856 13.092519 12.514264 32 H 2.751705 3.850911 4.310092 3.981728 4.821129 33 H 4.138242 4.472470 3.619818 5.461338 5.724460 34 H 2.923725 4.160283 4.698774 4.202775 5.157916 35 H 4.564452 3.833767 4.110037 5.586227 4.989846 36 H 3.375824 3.006146 5.356485 4.162654 3.854877 37 H 4.557461 4.631453 4.321528 5.525798 5.585138 38 H 3.997310 2.872333 4.913314 5.045314 4.186666 39 H 3.350785 1.082975 6.587254 3.865972 2.145360 40 H 2.151585 3.865417 8.647545 1.082440 3.409947 41 H 3.839247 2.163297 8.901885 3.399865 1.083115 42 H 3.414112 4.634420 7.090290 4.061014 5.148181 43 H 7.572939 8.317641 2.212369 8.918073 9.574975 44 H 5.568791 4.712158 8.037789 6.063927 5.266298 45 H 9.262067 9.535321 2.740361 10.627955 10.875419 46 H 7.297059 6.558454 2.673253 8.561273 7.928147 47 H 11.252803 11.158000 4.654809 12.618413 12.535820 48 H 9.718090 8.765493 4.630821 10.952412 10.099577 21 22 23 24 25 21 C 0.000000 22 C 6.887598 0.000000 23 C 4.794572 8.844271 0.000000 24 C 7.842992 2.537911 9.783416 0.000000 25 C 2.091269 7.716062 5.338215 8.016023 0.000000 26 C 8.968159 3.031532 11.090639 1.400535 9.218767 27 C 7.912576 3.763572 9.721647 1.400280 7.723857 28 C 9.998761 4.411666 12.189191 2.421713 10.037938 29 C 9.060372 4.946570 10.951988 2.422030 8.679157 30 C 10.041245 5.207985 12.127715 2.794171 9.794196 31 C 11.273308 6.619193 13.399409 4.229352 10.874868 32 H 4.832826 4.221103 4.846478 5.693986 5.970489 33 H 3.238765 3.841603 6.110696 4.617620 3.884488 34 H 2.644491 4.519155 5.146660 5.957405 4.136208 35 H 6.343807 4.880590 5.735079 4.918513 6.513940 36 H 6.020414 5.791717 4.337294 6.413271 6.496123 37 H 6.910829 4.656879 5.955455 5.393247 7.552175 38 H 3.705022 5.656420 5.087270 5.589031 3.184834 39 H 4.597093 7.261456 3.369154 7.389671 4.184023 40 H 4.722656 8.516312 2.161382 9.973830 6.026388 41 H 5.585603 9.420470 2.144261 9.811827 5.310210 42 H 1.080323 6.935146 4.876945 8.213424 3.150637 43 H 7.626557 1.079886 9.814533 2.942729 8.520633 44 H 3.135527 8.553206 5.901434 8.606172 1.080409 45 H 9.183386 2.744460 11.344307 2.162209 9.658764 46 H 7.223338 4.025625 8.807397 2.146577 6.915505 47 H 10.898598 5.074785 13.184695 3.404360 11.000180 48 H 9.328187 5.884882 11.093256 3.404996 8.709107 26 27 28 29 30 26 C 0.000000 27 C 2.413650 0.000000 28 C 1.385526 2.788419 0.000000 29 C 2.788814 1.385929 2.426260 0.000000 30 C 2.408160 2.407837 1.399904 1.399343 0.000000 31 C 3.719981 3.720267 2.453941 2.454140 1.435181 32 H 6.803924 6.149264 8.073812 7.527733 8.391035 33 H 5.757358 4.829065 6.832134 6.067619 6.965844 34 H 7.023268 6.363081 8.230651 7.673169 8.517620 35 H 6.212626 4.761776 7.163899 5.942362 7.048640 36 H 7.670008 6.422651 8.738999 7.661329 8.736375 37 H 6.492701 5.653951 7.607026 6.900599 7.786082 38 H 6.948307 5.178504 7.790050 6.254830 7.489865 39 H 8.782699 6.971129 9.663715 8.043997 9.336502 40 H 11.151101 10.207586 12.381823 11.535401 12.558896 41 H 11.193581 9.449103 12.122443 10.524353 11.819261 42 H 9.270249 8.449002 10.383035 9.654408 10.558215 43 H 2.929385 4.299512 4.257900 5.300231 5.283005 44 H 9.812664 8.163497 10.524565 8.999725 10.153986 45 H 1.084254 3.402117 2.131732 3.872905 3.385091 46 H 3.392276 1.083459 3.871823 2.146039 3.393299 47 H 2.146745 3.872361 1.083959 3.408222 2.157635 48 H 3.872868 2.147717 3.408191 1.084062 2.156858 31 32 33 34 35 31 C 0.000000 32 H 9.797711 0.000000 33 H 8.280263 3.311337 0.000000 34 H 9.881963 2.593319 1.778235 0.000000 35 H 8.297947 3.058458 4.283871 4.731079 0.000000 36 H 10.024039 2.492561 4.743977 4.530515 1.775878 37 H 9.104936 2.474357 4.898087 4.856494 1.774420 38 H 8.656895 4.034849 2.572842 3.479192 3.481620 39 H 10.486914 4.306803 4.508695 4.617438 3.519743 40 H 13.918324 4.511832 6.141440 4.678143 6.461802 41 H 12.964611 5.797078 6.571634 6.157756 5.545680 42 H 11.838513 4.756518 3.631747 2.540479 6.742636 43 H 6.622928 5.156410 4.671984 5.293414 5.938683 44 H 11.139505 6.907529 4.774783 5.187874 7.120833 45 H 4.583604 6.828390 6.011661 7.075858 6.645174 46 H 4.597339 5.589700 4.284538 5.828429 3.959786 47 H 2.675805 8.947682 7.746485 9.088490 8.164120 48 H 2.675812 8.059853 6.518660 8.176457 6.187413 36 37 38 39 40 36 H 0.000000 37 H 1.772343 0.000000 38 H 3.980130 4.815758 0.000000 39 H 3.152203 4.691100 2.393609 0.000000 40 H 4.970529 6.179446 6.022773 4.948334 0.000000 41 H 4.519748 6.286385 4.733636 2.493909 4.298064 42 H 6.246472 7.043138 4.522344 5.255181 4.319700 43 H 6.830273 5.623457 6.644937 8.319312 9.356062 44 H 7.183856 8.308345 3.708647 4.558602 6.825215 45 H 7.950167 6.655756 7.500078 9.294425 11.201848 46 H 5.630890 5.099114 4.220277 5.944304 9.440825 47 H 9.707053 8.493180 8.836196 10.724539 13.291546 48 H 7.931540 7.348034 6.310433 8.009287 11.864200 41 42 43 44 45 41 H 0.000000 42 H 6.043474 0.000000 43 H 10.463698 7.606111 0.000000 44 H 5.540789 4.166566 9.360769 0.000000 45 H 11.637131 9.363564 2.294949 10.334378 0.000000 46 H 8.425974 7.828997 4.766196 7.325074 4.294923 47 H 13.175461 11.236262 4.714595 11.497054 2.454804 48 H 10.459915 10.015781 6.316204 8.906517 4.956930 46 47 48 46 H 0.000000 47 H 4.955771 0.000000 48 H 2.478156 4.303251 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833486 0.0627139 0.0596622 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8926739253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8505590986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000021 -0.000027 -0.000016 Rot= 1.000000 0.000012 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3417 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1296 819. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606619 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006963 0.000002145 -0.000011192 2 9 -0.000000819 -0.000002645 -0.000000771 3 9 -0.000004492 0.000001777 -0.000000063 4 8 -0.000002902 0.000003580 -0.000002520 5 7 0.000003835 -0.000001253 0.000021251 6 7 0.000004073 -0.000001255 0.000005826 7 7 0.000003638 0.000010559 0.000001433 8 7 0.000014811 -0.000009411 0.000001189 9 7 -0.000010191 -0.000000186 0.000004008 10 6 -0.000002521 -0.000009739 0.000011248 11 6 0.000001527 0.000003233 -0.000004419 12 6 -0.000006858 -0.000003346 -0.000006753 13 6 -0.000001264 0.000003394 -0.000017488 14 6 -0.000000769 -0.000001000 -0.000008050 15 6 0.000003675 -0.000005641 0.000007182 16 6 0.000003323 -0.000001805 0.000011355 17 6 0.000003318 0.000005403 0.000005552 18 6 -0.000008291 0.000001530 -0.000007045 19 6 -0.000004535 0.000000421 -0.000004114 20 6 -0.000005577 0.000000687 0.000002690 21 6 -0.000002733 -0.000010778 0.000000455 22 6 0.000007206 -0.000007132 0.000002533 23 6 0.000009673 0.000003283 0.000000205 24 6 0.000004404 -0.000001112 -0.000001457 25 6 -0.000011261 0.000004948 -0.000000180 26 6 0.000004204 0.000000714 -0.000007060 27 6 -0.000002206 0.000004230 -0.000004773 28 6 -0.000010860 -0.000002913 -0.000000604 29 6 0.000001619 -0.000002779 0.000008433 30 6 -0.000000191 0.000002861 -0.000003735 31 6 0.000012596 0.000003813 -0.000007340 32 1 0.000001349 -0.000003533 0.000000353 33 1 0.000000752 -0.000000568 -0.000000569 34 1 0.000000241 -0.000001617 0.000002033 35 1 -0.000001033 0.000002305 -0.000000375 36 1 -0.000001378 0.000002005 -0.000002949 37 1 -0.000000039 0.000000450 -0.000005530 38 1 0.000001266 0.000003281 0.000001826 39 1 0.000001806 0.000002804 0.000001287 40 1 0.000001237 -0.000001625 0.000000555 41 1 -0.000001256 0.000004483 0.000001504 42 1 -0.000001079 0.000002938 0.000007322 43 1 0.000002346 -0.000003486 -0.000003794 44 1 -0.000000517 0.000003017 0.000006179 45 1 -0.000000230 -0.000005287 0.000000032 46 1 -0.000000768 0.000000608 -0.000000260 47 1 0.000002384 -0.000001710 -0.000001643 48 1 -0.000000547 0.000004350 -0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021251 RMS 0.000005264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014146 RMS 0.000002563 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.53D-08 DEPred=-1.34D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.44D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00316 0.00454 0.00537 0.00714 Eigenvalues --- 0.00756 0.00944 0.01286 0.01488 0.01613 Eigenvalues --- 0.01770 0.01792 0.01821 0.02063 0.02099 Eigenvalues --- 0.02102 0.02152 0.02159 0.02185 0.02190 Eigenvalues --- 0.02194 0.02206 0.02211 0.02218 0.02219 Eigenvalues --- 0.02246 0.02254 0.02278 0.02286 0.02296 Eigenvalues --- 0.02435 0.02501 0.02549 0.02634 0.02715 Eigenvalues --- 0.03817 0.04711 0.04908 0.05135 0.05507 Eigenvalues --- 0.05615 0.05684 0.05957 0.06449 0.06702 Eigenvalues --- 0.07260 0.07707 0.08399 0.09294 0.12761 Eigenvalues --- 0.14761 0.15852 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16015 Eigenvalues --- 0.16050 0.16076 0.16159 0.16401 0.17110 Eigenvalues --- 0.17740 0.19125 0.20647 0.22021 0.22332 Eigenvalues --- 0.22788 0.23303 0.23640 0.23807 0.24152 Eigenvalues --- 0.24234 0.24545 0.24951 0.24980 0.25028 Eigenvalues --- 0.25181 0.25329 0.25864 0.26040 0.26942 Eigenvalues --- 0.27560 0.28964 0.29033 0.29579 0.30675 Eigenvalues --- 0.31470 0.32648 0.33202 0.33973 0.34505 Eigenvalues --- 0.34533 0.34585 0.34649 0.34911 0.35180 Eigenvalues --- 0.35482 0.35491 0.35525 0.35561 0.35643 Eigenvalues --- 0.35715 0.35811 0.35966 0.35996 0.36065 Eigenvalues --- 0.36474 0.39424 0.40350 0.41961 0.42615 Eigenvalues --- 0.43177 0.43577 0.45078 0.46009 0.46615 Eigenvalues --- 0.46785 0.47557 0.47603 0.47703 0.48067 Eigenvalues --- 0.48247 0.48749 0.49563 0.50124 0.52619 Eigenvalues --- 0.53265 0.54935 0.54977 0.56492 0.61024 Eigenvalues --- 0.62638 0.65385 1.29230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.25785260D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79790 -0.71674 -0.08116 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032674 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29770 -0.00001 0.00001 -0.00001 -0.00000 3.29770 R2 3.24192 0.00001 -0.00000 0.00001 0.00001 3.24192 R3 2.55539 -0.00000 0.00001 -0.00000 0.00001 2.55540 R4 2.53430 0.00000 0.00001 0.00000 0.00001 2.53431 R5 2.65831 0.00000 0.00000 0.00000 0.00000 2.65832 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55763 0.00001 -0.00000 0.00002 0.00001 2.55765 R8 2.73939 -0.00000 0.00000 -0.00000 -0.00000 2.73939 R9 2.53315 -0.00000 -0.00001 0.00000 -0.00001 2.53315 R10 2.45177 -0.00000 -0.00000 -0.00000 -0.00001 2.45176 R11 2.60650 -0.00001 0.00001 -0.00001 -0.00000 2.60650 R12 2.49799 0.00000 -0.00000 0.00000 0.00000 2.49799 R13 2.50126 -0.00000 0.00000 -0.00000 0.00000 2.50126 R14 2.56128 -0.00001 0.00001 -0.00001 -0.00000 2.56128 R15 2.19208 -0.00001 -0.00000 -0.00000 -0.00001 2.19207 R16 2.94491 0.00000 -0.00001 0.00000 -0.00000 2.94490 R17 2.92717 -0.00000 -0.00001 -0.00000 -0.00002 2.92715 R18 2.90270 -0.00000 -0.00001 -0.00001 -0.00002 2.90268 R19 2.89531 0.00000 -0.00000 0.00001 0.00000 2.89531 R20 2.84880 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00001 -0.00000 0.00001 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63405 0.00001 -0.00002 0.00001 -0.00001 2.63404 R25 2.63590 -0.00001 0.00001 -0.00001 0.00000 2.63590 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06464 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00002 -0.00000 0.00002 2.61514 R30 2.62806 0.00000 -0.00001 0.00000 -0.00001 2.62806 R31 2.04653 0.00000 -0.00000 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D115 3.13999 0.00000 -0.00001 0.00001 0.00000 3.14000 D116 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D118 -3.13984 -0.00000 0.00000 0.00001 0.00001 -3.13983 D119 3.13383 -0.00000 0.00000 -0.00001 -0.00001 3.13382 D120 -0.00492 -0.00000 0.00000 0.00000 0.00000 -0.00491 D121 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D122 -3.14125 0.00000 -0.00000 -0.00001 -0.00001 -3.14126 D123 -3.14040 -0.00000 -0.00001 0.00000 -0.00001 -3.14040 D124 -0.00165 -0.00000 -0.00001 -0.00001 -0.00002 -0.00167 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001743 0.000006 NO RMS Displacement 0.000327 0.000004 NO Predicted change in Energy=-7.547553D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763154 -1.701244 2.596157 2 9 0 -3.549818 -0.999783 1.766458 3 9 0 -6.991764 -0.957297 -1.399311 4 8 0 -0.814901 0.236710 -1.265595 5 7 0 -2.119365 2.019134 0.700836 6 7 0 1.555770 -1.052564 0.249837 7 7 0 -1.849154 2.725834 -0.421388 8 7 0 -3.658671 3.572450 0.624085 9 7 0 8.633266 0.989864 -1.670651 10 6 0 -1.514199 -0.222248 -0.134575 11 6 0 -0.878724 -1.580736 0.288769 12 6 0 -1.367295 0.817545 1.004108 13 6 0 -2.998784 -0.432977 -0.467723 14 6 0 -0.818922 -2.561704 -0.886628 15 6 0 0.489492 -1.408284 0.897762 16 6 0 -3.943097 -0.806109 0.487230 17 6 0 -3.470870 -0.247532 -1.767100 18 6 0 2.659028 -0.984189 1.074827 19 6 0 -5.286160 -0.988582 0.207965 20 6 0 -4.809977 -0.419990 -2.100448 21 6 0 -3.203767 2.529897 1.300910 22 6 0 2.417563 -1.300374 2.383198 23 6 0 -5.695346 -0.787619 -1.100876 24 6 0 3.954088 -0.573955 0.498423 25 6 0 -2.799336 3.644815 -0.421542 26 6 0 5.152223 -0.726135 1.207510 27 6 0 3.990603 -0.017484 -0.786014 28 6 0 6.357674 -0.323544 0.655704 29 6 0 5.190650 0.386608 -1.349397 30 6 0 6.379807 0.235940 -0.627343 31 6 0 7.626028 0.652620 -1.204470 32 1 0 -1.530206 -1.997566 1.061611 33 1 0 -0.313160 1.081690 1.107627 34 1 0 -1.735294 0.429315 1.952666 35 1 0 -0.160412 -2.178623 -1.666949 36 1 0 -1.815084 -2.714634 -1.308493 37 1 0 -0.436202 -3.526874 -0.546812 38 1 0 -1.012807 1.183517 -1.365976 39 1 0 -2.758049 0.033358 -2.532491 40 1 0 -5.983074 -1.275090 0.985074 41 1 0 -5.163813 -0.273603 -3.113615 42 1 0 -3.613051 2.120695 2.213128 43 1 0 3.102462 -1.307290 3.218075 44 1 0 -2.866963 4.390874 -1.200070 45 1 0 5.152697 -1.173337 2.195248 46 1 0 3.064365 0.096368 -1.336478 47 1 0 7.280629 -0.446166 1.210761 48 1 0 5.210362 0.819111 -2.343250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447716 0.000000 3 F 8.755339 4.676632 0.000000 4 O 4.599897 4.266384 6.292628 0.000000 5 N 5.073695 3.506509 6.083586 2.957281 0.000000 6 N 2.560126 5.326346 8.705693 3.094970 4.810961 7 N 5.960600 4.643183 6.400642 2.824553 1.353449 8 N 7.159152 4.714041 5.976809 4.773372 2.188183 9 N 9.348068 12.814053 15.748226 9.486790 11.059043 10 C 3.851060 2.891753 5.669530 1.406722 2.467374 11 C 2.834488 3.107381 6.372405 2.392328 3.829890 12 C 3.663022 2.940623 6.368762 2.407085 1.449621 13 C 5.014782 2.369910 4.133600 2.419593 2.855128 14 C 3.920861 4.115369 6.398511 2.823961 5.019490 15 C 1.745067 4.151811 7.838949 3.014559 4.311858 16 C 5.234275 1.352258 3.588351 3.734364 3.369514 17 C 6.251259 3.613605 3.610503 2.745936 3.613177 18 C 2.534354 6.247270 9.962925 4.363067 5.656224 19 C 6.542595 2.333218 2.343800 4.864656 4.395209 20 C 7.399966 4.108177 2.353824 4.133868 4.586492 21 C 5.942784 3.577028 5.813832 4.189551 1.340483 22 C 1.715551 6.006693 10.146945 5.111276 5.867981 23 C 7.497665 3.587465 1.341101 4.989501 4.889955 24 C 3.981623 7.622194 11.115755 5.148999 6.606960 25 C 7.097759 5.188724 6.301739 4.033061 2.089241 26 C 4.705646 8.724267 12.422776 6.530688 7.789045 27 C 4.968959 8.021096 11.039554 4.836060 6.609860 28 C 6.079644 9.992471 13.521546 7.446550 8.794906 29 C 6.287228 9.382240 12.256418 6.008006 7.765625 30 C 6.759469 10.288574 13.446883 7.222963 8.785202 31 C 8.190511 11.681455 14.707468 8.451390 10.023484 32 H 2.775273 2.360342 6.080041 3.304473 4.075678 33 H 3.334501 3.904170 7.419296 2.568641 2.075249 34 H 3.345983 2.317217 6.386620 3.352824 2.059640 35 H 4.388044 4.966490 6.944828 2.534419 5.202410 36 H 4.787542 3.924964 5.467586 3.116511 5.151558 37 H 3.827483 4.629472 7.092592 3.850276 5.928564 38 H 5.212905 4.584252 6.350757 0.972463 2.488863 39 H 6.458386 4.491686 4.493310 2.328563 3.847808 40 H 6.949013 2.570426 2.608398 5.836185 5.085366 41 H 8.352759 5.191091 2.597630 4.752750 5.392155 42 H 5.822809 3.152918 5.825757 4.845674 2.128013 43 H 2.452415 6.815760 11.105680 6.150850 6.683492 44 H 8.043817 6.190781 6.756968 4.633825 3.130095 45 H 4.439313 8.714801 12.667101 7.041157 8.081338 46 H 4.898224 7.387637 10.111374 3.882451 5.892261 47 H 6.780267 10.858816 14.518090 8.493307 9.731271 48 H 7.108276 9.845753 12.366831 6.148522 8.026919 6 7 8 9 10 6 N 0.000000 7 N 5.130335 0.000000 8 N 6.980058 2.254800 0.000000 9 N 7.612538 10.698383 12.768214 0.000000 10 C 3.203421 2.980880 4.424258 10.334398 0.000000 11 C 2.491434 4.471309 5.864799 10.046157 1.558377 12 C 3.551132 2.430184 3.603377 10.353514 1.548983 13 C 4.652176 3.361827 4.203682 11.780328 1.536030 14 C 3.034505 5.407022 6.926347 10.127793 2.553830 15 C 1.297418 4.929539 6.487671 8.869550 2.546994 16 C 5.509503 4.205330 4.389921 12.885918 2.574312 17 C 5.475693 3.644421 4.510576 12.167603 2.548399 18 C 1.379298 6.027159 7.802529 6.864842 4.411239 19 C 6.842357 5.099606 4.860544 14.184282 3.864232 20 C 6.815183 4.634859 4.968718 13.523801 3.842644 21 C 6.049130 2.199927 1.323612 12.301107 3.534058 22 C 2.314158 6.502378 7.984956 7.766199 4.791689 23 C 7.380603 5.253498 5.112116 14.449679 4.328438 24 C 2.458209 6.738863 8.669635 5.389353 5.516026 25 C 6.440735 1.321882 1.355370 11.803111 4.085108 26 C 3.736063 7.974251 9.820900 4.831783 6.818817 27 C 2.841265 6.462314 8.566644 4.832355 5.546994 28 C 4.873857 8.821047 10.747416 3.509314 7.912091 29 C 4.223875 7.476097 9.610136 3.509805 6.841162 30 C 5.069617 8.599872 10.652203 2.595182 7.922631 31 C 6.470757 9.730905 11.798875 1.159995 9.244123 32 H 3.327951 4.961000 5.978869 10.940118 2.140764 33 H 2.963739 2.720362 4.198826 9.368341 2.164674 34 H 3.990826 3.305011 3.917118 10.997712 2.197725 35 H 2.808443 5.334508 7.110661 9.347090 2.829896 36 H 4.068602 5.512423 6.830893 11.091550 2.771390 37 H 3.274876 6.411592 7.883889 10.194076 3.500366 38 H 3.769415 1.992603 4.082639 9.652826 1.934920 39 H 5.246867 3.540095 4.827035 11.463845 2.713393 40 H 7.577879 5.922400 5.388117 15.027318 4.725773 41 H 7.554626 5.218397 5.570276 13.929748 4.711369 42 H 6.375013 3.227723 2.152843 12.897085 3.925082 43 H 3.356721 7.350529 8.732329 7.730870 5.807850 44 H 7.161970 2.101105 2.150386 12.001816 4.924038 45 H 4.091099 8.430672 10.130708 5.633736 7.126018 46 H 2.472306 5.647491 7.818323 5.650015 4.744400 47 H 5.836532 9.801961 11.668837 3.492040 8.899947 48 H 4.856265 7.560815 9.749139 3.492538 7.154187 11 12 13 14 15 11 C 0.000000 12 C 2.549933 0.000000 13 C 2.526715 2.528210 0.000000 14 C 1.532134 3.910872 3.075510 0.000000 15 C 1.507524 2.900566 3.870898 2.495271 0.000000 16 C 3.166988 3.088392 1.393875 3.837977 4.492104 17 C 3.566966 3.638544 1.394860 3.628146 4.912565 18 C 3.672798 4.411636 5.890173 4.293250 2.217678 19 C 4.447771 4.387874 2.448946 4.860973 5.831820 20 C 4.744517 4.798105 2.438520 4.689223 6.168497 21 C 4.829861 2.528413 3.456690 6.033010 5.414052 22 C 3.915449 4.551112 6.181985 4.770488 2.436313 23 C 5.075430 5.073414 2.792507 5.193533 6.529319 24 C 4.941015 5.523505 7.021093 5.352675 3.585944 25 C 5.612457 3.475151 4.082927 6.531403 6.171772 26 C 6.160093 6.702868 8.326540 6.588573 4.722534 27 C 5.225826 5.710419 7.008957 5.441940 4.126403 28 C 7.353953 7.816561 9.424297 7.674091 5.972504 29 C 6.587210 6.980783 8.277434 6.709818 5.511102 30 C 7.538292 7.938356 9.403771 7.727596 6.302795 31 C 8.918994 9.262012 10.705510 9.041575 7.719899 32 H 1.093371 2.820407 2.635056 2.149375 2.110280 33 H 2.842341 1.091645 3.462444 4.184157 2.624551 34 H 2.746374 1.088995 2.863257 4.224633 3.072339 35 H 2.167551 4.191436 3.541438 1.090544 2.755638 36 H 2.171115 4.245577 2.704441 1.092564 3.447489 37 H 2.163671 4.705981 4.018119 1.092475 2.726193 38 H 3.224477 2.424231 2.713672 3.780746 3.754843 39 H 3.754554 3.880294 2.130420 3.633652 4.938775 40 H 5.160683 5.068027 3.424289 5.641552 6.474525 41 H 5.625549 5.706118 3.422498 5.391934 7.024137 42 H 4.988015 2.864149 3.753068 6.272201 5.569088 43 H 4.950297 5.421743 7.181555 5.813724 3.495949 44 H 6.467601 4.458261 4.880907 7.254727 7.021178 45 H 6.338665 6.920457 8.607333 6.861906 4.846044 46 H 4.582800 5.063403 6.147904 4.727328 3.726363 47 H 8.289292 8.742212 10.415557 8.630022 6.866089 48 H 7.054344 7.380406 8.513249 7.064271 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370023 0.000000 18 C 6.630614 6.796680 0.000000 19 C 1.383873 2.783040 7.992339 0.000000 20 C 2.756201 1.390709 8.135523 2.424627 0.000000 21 C 3.512495 4.147064 6.839027 4.232090 4.780270 22 C 6.655598 7.280596 1.367521 8.011005 8.550759 23 C 2.364910 2.384081 8.635270 1.385959 1.384981 24 C 7.900604 7.769758 1.475707 9.254105 9.142574 25 C 4.684525 4.172751 7.311672 5.296125 4.835704 26 C 9.124146 9.134281 2.510023 10.489414 10.501511 27 C 8.073826 7.529211 2.484017 9.380264 8.907297 28 C 10.313444 10.123044 3.780489 11.671401 11.503134 29 C 9.392609 8.694742 3.763649 10.680827 10.061174 30 C 10.435060 9.928173 4.269694 11.759761 11.305377 31 C 11.782800 11.147554 5.704859 13.092483 12.514291 32 H 2.751640 3.851025 4.310081 3.981701 4.821230 33 H 4.138250 4.472361 3.619785 5.461332 5.724347 34 H 2.923725 4.160169 4.698794 4.202745 5.157783 35 H 4.564317 3.833833 4.110140 5.586125 4.989907 36 H 3.375726 3.006416 5.356522 4.162603 3.855122 37 H 4.557424 4.631672 4.321505 5.525821 5.585375 38 H 3.997447 2.872433 4.913130 5.045478 4.186786 39 H 3.350785 1.082976 6.587327 3.865980 2.145365 40 H 2.151581 3.865424 8.647463 1.082439 3.409955 41 H 3.839244 2.163294 8.901956 3.399861 1.083114 42 H 3.413772 4.633673 7.090488 4.060490 5.147295 43 H 7.572885 8.317676 2.212360 8.918032 9.575002 44 H 5.568993 4.711798 8.037602 6.064126 5.265966 45 H 9.262054 9.535366 2.740347 10.627942 10.875449 46 H 7.296910 6.558429 2.673255 8.561173 7.928148 47 H 11.252781 11.158039 4.654798 12.618399 12.535850 48 H 9.717961 8.765470 4.630815 10.952325 10.099580 21 22 23 24 25 21 C 0.000000 22 C 6.887791 0.000000 23 C 4.794002 8.844262 0.000000 24 C 7.843008 2.537906 9.783403 0.000000 25 C 2.091279 7.716054 5.338055 8.015803 0.000000 26 C 8.968446 3.031560 11.090634 1.400532 9.218802 27 C 7.912228 3.763531 9.721617 1.400277 7.723247 28 C 9.998978 4.411678 12.189185 2.421708 10.037886 29 C 9.060025 4.946532 10.951962 2.422026 8.678520 30 C 10.041180 5.207974 12.127705 2.794172 9.793848 31 C 11.273223 6.619188 13.399403 4.229359 10.874485 32 H 4.832804 4.221084 4.846515 5.693973 5.970502 33 H 3.238868 3.841635 6.110624 4.617543 3.884461 34 H 2.644550 4.519225 5.146558 5.957385 4.136241 35 H 6.343529 4.880672 5.735053 4.918628 6.513631 36 H 6.020177 5.791719 4.337387 6.413329 6.496000 37 H 6.910714 4.656848 5.955594 5.393226 7.552034 38 H 3.704771 5.656276 5.087418 5.588805 3.184593 39 H 4.596340 7.261529 3.369160 7.389726 4.183352 40 H 4.722524 8.516225 2.161389 9.973745 6.026626 41 H 5.584749 9.420534 2.144262 9.811888 5.309614 42 H 1.080324 6.935484 4.876152 8.213583 3.150644 43 H 7.626797 1.079886 9.814520 2.942711 8.520643 44 H 3.135534 8.553147 5.901388 8.605879 1.080409 45 H 9.183913 2.744525 11.344304 2.162206 9.659037 46 H 7.222698 4.025572 8.807353 2.146579 6.914592 47 H 10.898974 5.074810 13.184695 3.404355 11.000283 48 H 9.327608 5.884833 11.093221 3.404992 8.708205 26 27 28 29 30 26 C 0.000000 27 C 2.413646 0.000000 28 C 1.385526 2.788414 0.000000 29 C 2.788807 1.385931 2.426250 0.000000 30 C 2.408160 2.407841 1.399900 1.399342 0.000000 31 C 3.719990 3.720277 2.453949 2.454146 1.435188 32 H 6.803873 6.149291 8.073770 7.527759 8.391033 33 H 5.757484 4.828710 6.832200 6.067292 6.965718 34 H 7.023404 6.362853 8.230737 7.672949 8.517553 35 H 6.212594 4.762089 7.163901 5.942652 7.048784 36 H 7.669926 6.422896 8.738956 7.661572 8.736480 37 H 6.492478 5.654170 7.606847 6.900793 7.786092 38 H 6.948179 5.178114 7.789891 6.254456 7.489608 39 H 8.782758 6.971160 9.663766 8.044024 9.336544 40 H 11.151039 10.207475 12.381760 11.535298 12.558819 41 H 11.193636 9.449161 12.122496 10.524412 11.819321 42 H 9.270692 8.448799 10.383411 9.654211 10.558304 43 H 2.929442 4.299433 4.257923 5.300153 5.282972 44 H 9.812623 8.162798 10.524427 8.998977 10.153534 45 H 1.084258 3.402115 2.131740 3.872903 3.385097 46 H 3.392276 1.083461 3.871821 2.146042 3.393304 47 H 2.146743 3.872358 1.083961 3.408216 2.157632 48 H 3.872862 2.147717 3.408183 1.084063 2.156856 31 32 33 34 35 31 C 0.000000 32 H 9.797716 0.000000 33 H 8.280133 3.311365 0.000000 34 H 9.881888 2.593413 1.778243 0.000000 35 H 8.298100 3.058457 4.283836 4.731090 0.000000 36 H 10.024161 2.492535 4.743995 4.530556 1.775877 37 H 9.104957 2.474399 4.898078 4.856589 1.774414 38 H 8.656639 4.034869 2.572662 3.479109 3.481544 39 H 10.486953 4.306950 4.508541 4.617299 3.519907 40 H 13.918255 4.511747 6.141445 4.678126 6.461655 41 H 12.964673 5.797211 6.571494 6.157600 5.545806 42 H 11.838585 4.756502 3.631933 2.540586 6.742392 43 H 6.622899 5.156397 4.672011 5.293480 5.938772 44 H 11.139005 6.907553 4.774733 5.187907 7.120512 45 H 4.583619 6.828300 6.011960 7.076139 6.645019 46 H 4.597348 5.589766 4.283946 5.828040 3.960300 47 H 2.675812 8.947621 7.746652 9.088661 8.164050 48 H 2.675814 8.059902 6.518190 8.176123 6.187811 36 37 38 39 40 36 H 0.000000 37 H 1.772345 0.000000 38 H 3.980267 4.815733 0.000000 39 H 3.152589 4.691391 2.393636 0.000000 40 H 4.970400 6.179400 6.022934 4.948342 0.000000 41 H 4.520075 6.286696 4.733739 2.493918 4.298071 42 H 6.246191 7.043058 4.522119 5.254418 4.319315 43 H 6.830277 5.623439 6.644778 8.319371 9.355976 44 H 7.183763 8.308194 3.708445 4.557977 6.825551 45 H 7.949954 6.655360 7.500034 9.294489 11.201797 46 H 5.631300 5.099551 4.219727 5.944319 9.440691 47 H 9.706935 8.492898 8.836092 10.724595 13.291496 48 H 7.931896 7.348365 6.309967 8.009295 11.864081 41 42 43 44 45 41 H 0.000000 42 H 6.042492 0.000000 43 H 10.463751 7.606517 0.000000 44 H 5.540263 4.166567 9.360722 0.000000 45 H 11.637178 9.364256 2.295121 10.334581 0.000000 46 H 8.426031 7.828505 4.766094 7.324073 4.294924 47 H 13.175513 11.236805 4.714650 11.497073 2.454809 48 H 10.459971 10.015354 6.316103 8.905478 4.956929 46 47 48 46 H 0.000000 47 H 4.955770 0.000000 48 H 2.478155 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833604 0.0627159 0.0596617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9095867425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8674710119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000009 -0.000007 0.000002 Rot= 1.000000 0.000011 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1651 1491. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3433 459. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606620 A.U. after 6 cycles NFock= 6 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 -0.000003173 -0.000006677 -0.000011059 2 9 -0.000000643 -0.000001511 -0.000003271 3 9 -0.000000097 0.000002211 0.000001647 4 8 0.000006515 -0.000001940 -0.000000320 5 7 0.000004951 -0.000000643 0.000013509 6 7 0.000006288 -0.000000358 0.000002436 7 7 0.000000126 0.000005170 -0.000003106 8 7 0.000004231 -0.000013269 -0.000001318 9 7 -0.000004172 0.000001474 -0.000000032 10 6 -0.000001163 -0.000006080 0.000003940 11 6 0.000001287 0.000000488 -0.000002800 12 6 -0.000003797 0.000000890 -0.000000740 13 6 -0.000002563 0.000002146 -0.000017615 14 6 -0.000000111 -0.000001693 -0.000008587 15 6 -0.000002636 0.000000258 0.000008659 16 6 -0.000005020 -0.000004797 0.000012323 17 6 0.000002626 0.000004140 0.000006036 18 6 -0.000008864 -0.000005503 -0.000009083 19 6 0.000004852 0.000000903 0.000003406 20 6 -0.000005949 0.000000752 0.000003532 21 6 -0.000000886 -0.000001951 0.000005406 22 6 0.000005398 0.000001908 0.000004288 23 6 0.000001787 0.000003648 -0.000007610 24 6 0.000004845 -0.000002056 -0.000000125 25 6 -0.000003445 0.000009187 0.000011409 26 6 0.000004880 -0.000000121 -0.000003362 27 6 -0.000001836 0.000005066 -0.000008016 28 6 -0.000006365 -0.000003880 0.000003284 29 6 -0.000000112 -0.000001247 0.000005834 30 6 0.000000874 0.000003407 -0.000007922 31 6 0.000003287 0.000001433 0.000000255 32 1 0.000001769 -0.000001065 -0.000002100 33 1 0.000000626 -0.000001565 0.000001756 34 1 -0.000000429 -0.000001981 0.000001058 35 1 -0.000000561 0.000002606 -0.000000957 36 1 -0.000000575 0.000002778 -0.000002276 37 1 -0.000000975 0.000001054 -0.000004393 38 1 -0.000002064 0.000004475 0.000001225 39 1 0.000000388 0.000002059 0.000001494 40 1 -0.000000733 -0.000001733 -0.000000444 41 1 -0.000001772 0.000004368 0.000000958 42 1 -0.000000221 0.000001319 0.000005958 43 1 0.000001921 -0.000003373 -0.000003410 44 1 0.000000501 0.000001241 0.000005483 45 1 -0.000000265 -0.000004085 -0.000002061 46 1 0.000000168 0.000000573 0.000000601 47 1 0.000001731 -0.000001785 -0.000002266 48 1 -0.000000627 0.000003757 -0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017615 RMS 0.000004444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009519 RMS 0.000002113 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -8.03D-09 DEPred=-7.55D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.48D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00321 0.00378 0.00534 0.00714 Eigenvalues --- 0.00754 0.00936 0.01290 0.01490 0.01558 Eigenvalues --- 0.01770 0.01813 0.01839 0.02097 0.02099 Eigenvalues --- 0.02137 0.02152 0.02159 0.02182 0.02189 Eigenvalues --- 0.02197 0.02207 0.02213 0.02218 0.02220 Eigenvalues --- 0.02246 0.02253 0.02277 0.02286 0.02298 Eigenvalues --- 0.02435 0.02494 0.02512 0.02720 0.03335 Eigenvalues --- 0.03839 0.04851 0.04913 0.05150 0.05516 Eigenvalues --- 0.05612 0.05688 0.05970 0.06489 0.06665 Eigenvalues --- 0.07382 0.07752 0.08463 0.09299 0.12764 Eigenvalues --- 0.14770 0.15911 0.15944 0.15982 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16025 0.16082 0.16112 0.16442 0.17034 Eigenvalues --- 0.17706 0.19159 0.20448 0.21996 0.22343 Eigenvalues --- 0.22763 0.23170 0.23584 0.23820 0.24142 Eigenvalues --- 0.24227 0.24649 0.24890 0.25001 0.25073 Eigenvalues --- 0.25127 0.25238 0.25886 0.26113 0.27022 Eigenvalues --- 0.27587 0.28932 0.28986 0.29811 0.31345 Eigenvalues --- 0.31713 0.32786 0.33426 0.33691 0.34507 Eigenvalues --- 0.34541 0.34620 0.34674 0.34860 0.35270 Eigenvalues --- 0.35393 0.35491 0.35501 0.35579 0.35639 Eigenvalues --- 0.35697 0.35843 0.35947 0.36036 0.36125 Eigenvalues --- 0.36349 0.39632 0.40445 0.41964 0.42610 Eigenvalues --- 0.43148 0.43457 0.45027 0.45899 0.46641 Eigenvalues --- 0.46766 0.47331 0.47637 0.47653 0.47936 Eigenvalues --- 0.48392 0.48855 0.49592 0.51500 0.52416 Eigenvalues --- 0.53071 0.54302 0.55496 0.56704 0.61137 Eigenvalues --- 0.63001 0.65927 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.51337961D-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: 1.68658 -0.68658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027939 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29770 -0.00001 -0.00000 -0.00001 -0.00002 3.29768 R2 3.24192 0.00000 0.00000 0.00001 0.00001 3.24193 R3 2.55540 -0.00000 0.00000 -0.00001 -0.00000 2.55540 R4 2.53431 -0.00000 0.00001 -0.00000 0.00001 2.53432 R5 2.65832 0.00000 0.00000 0.00000 0.00001 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55765 0.00001 0.00001 0.00001 0.00002 2.55767 R8 2.73939 0.00000 -0.00000 0.00000 0.00000 2.73939 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53314 R10 2.45176 0.00000 -0.00000 0.00000 0.00000 2.45176 R11 2.60650 -0.00001 -0.00000 -0.00001 -0.00001 2.60649 R12 2.49799 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 0.00000 -0.00000 -0.00000 2.50126 R14 2.56128 -0.00001 -0.00000 -0.00001 -0.00001 2.56127 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92715 0.00001 -0.00001 0.00002 0.00001 2.92716 R18 2.90268 0.00001 -0.00002 0.00002 0.00000 2.90268 R19 2.89531 0.00000 0.00000 0.00000 0.00000 2.89532 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63404 0.00001 -0.00001 0.00001 0.00001 2.63405 R25 2.63590 -0.00001 0.00000 -0.00001 -0.00001 2.63590 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61514 -0.00000 0.00001 -0.00001 0.00000 2.61514 R30 2.62806 0.00000 -0.00000 0.00001 0.00000 2.62806 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58424 0.00000 -0.00000 0.00000 0.00000 2.58424 R33 2.78868 0.00000 -0.00001 0.00000 -0.00000 2.78868 R34 2.61908 0.00000 -0.00001 0.00001 -0.00001 2.61908 R35 2.04551 0.00000 -0.00000 0.00000 -0.00000 2.04551 R36 2.61724 -0.00000 0.00000 -0.00001 -0.00000 2.61723 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64614 0.00000 -0.00000 0.00000 -0.00000 2.64614 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04895 0.00000 0.00001 0.00000 0.00001 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04745 -0.00000 0.00000 -0.00000 0.00000 2.04745 R47 2.64543 0.00000 -0.00001 0.00000 -0.00000 2.64543 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R51 2.71211 -0.00000 0.00001 -0.00000 0.00001 2.71212 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00002 -0.00001 0.00002 1.87496 A3 2.09751 0.00000 -0.00002 0.00001 -0.00001 2.09750 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00001 1.91105 A5 2.26774 -0.00000 0.00001 -0.00001 -0.00000 2.26773 A6 1.95224 0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00001 0.00000 0.00001 1.79220 A8 1.79122 0.00001 0.00001 0.00001 0.00002 1.79124 A9 1.87561 -0.00000 0.00001 -0.00002 -0.00001 1.87560 A10 1.90169 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 -0.00002 0.00002 -0.00000 1.92926 A12 1.92495 0.00000 0.00002 0.00000 0.00002 1.92497 A13 1.91076 0.00000 0.00002 0.00000 0.00002 1.91077 A14 1.92111 -0.00000 -0.00002 0.00000 -0.00002 1.92110 A15 1.94513 -0.00000 -0.00001 -0.00001 -0.00002 1.94511 A16 1.96072 -0.00000 -0.00000 -0.00000 -0.00000 1.96072 A17 1.85603 0.00000 0.00001 0.00000 0.00001 1.85604 A18 1.92594 0.00000 0.00001 0.00000 0.00001 1.92596 A19 1.89804 0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87429 -0.00000 -0.00001 0.00000 -0.00000 1.87428 A21 1.93203 0.00001 -0.00001 0.00003 0.00002 1.93204 A22 1.89679 -0.00000 -0.00002 0.00000 -0.00002 1.89677 A23 1.87802 -0.00000 0.00001 -0.00001 -0.00000 1.87802 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00001 -0.00001 -0.00000 1.94868 A26 1.90708 0.00000 0.00001 -0.00000 0.00000 1.90708 A27 2.14470 -0.00001 -0.00001 -0.00001 -0.00002 2.14468 A28 2.10704 0.00000 -0.00000 0.00001 0.00001 2.10705 A29 2.03142 0.00000 0.00001 0.00000 0.00001 2.03143 A30 1.92580 -0.00000 -0.00000 -0.00001 -0.00001 1.92579 A31 1.92864 -0.00000 0.00000 -0.00001 -0.00001 1.92863 A32 1.91846 0.00000 0.00001 0.00000 0.00001 1.91847 A33 1.90016 0.00000 -0.00000 0.00001 0.00000 1.90016 A34 1.89797 0.00000 -0.00001 0.00001 0.00000 1.89797 A35 1.89215 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11331 0.00000 -0.00001 0.00001 0.00000 2.11331 A38 2.18404 -0.00000 0.00001 -0.00001 -0.00000 2.18404 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 A41 2.15860 -0.00000 -0.00000 -0.00000 -0.00001 2.15860 A42 2.13257 -0.00000 -0.00001 0.00000 -0.00001 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00001 2.06018 A44 2.09041 0.00000 0.00001 0.00000 0.00001 2.09042 A45 2.00375 0.00000 0.00000 0.00000 0.00001 2.00376 A46 2.07386 0.00000 -0.00000 0.00000 0.00000 2.07386 A47 2.20549 -0.00000 -0.00000 -0.00001 -0.00001 2.20548 A48 2.04652 0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11166 0.00000 -0.00001 0.00001 -0.00001 2.11165 A50 2.12501 -0.00000 0.00002 -0.00001 0.00001 2.12502 A51 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 A52 2.12001 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92756 -0.00000 -0.00000 -0.00001 -0.00001 1.92755 A55 2.14141 0.00000 0.00001 0.00001 0.00003 2.14144 A56 2.21420 -0.00000 -0.00001 -0.00001 -0.00002 2.21418 A57 1.92098 -0.00000 -0.00000 -0.00001 -0.00001 1.92097 A58 2.11083 0.00000 0.00001 0.00001 0.00003 2.11085 A59 2.25128 -0.00000 -0.00001 -0.00000 -0.00001 2.25127 A60 2.06826 -0.00000 0.00000 -0.00000 -0.00000 2.06826 A61 2.08397 0.00000 -0.00001 0.00000 -0.00000 2.08396 A62 2.13095 0.00000 0.00001 0.00000 0.00001 2.13096 A63 2.12093 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07749 0.00000 0.00000 0.00000 0.00001 2.07749 A66 2.00263 -0.00000 -0.00001 -0.00001 -0.00002 2.00261 A67 2.12368 0.00000 0.00001 -0.00000 0.00001 2.12369 A68 2.15687 0.00000 -0.00001 0.00001 0.00001 2.15688 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10182 -0.00000 -0.00000 -0.00001 -0.00001 2.10181 A71 2.07405 0.00000 0.00001 0.00001 0.00001 2.07406 A72 2.10752 -0.00000 -0.00000 -0.00001 -0.00001 2.10751 A73 2.07773 0.00000 0.00000 -0.00000 0.00000 2.07773 A74 2.09794 0.00000 -0.00000 0.00001 0.00001 2.09794 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08853 A76 2.09901 0.00000 -0.00000 0.00001 0.00000 2.09902 A77 2.09563 -0.00000 -0.00000 -0.00001 -0.00001 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00001 2.08826 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 -0.00001 -0.00000 -0.00001 2.09730 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14152 0.00000 -0.00002 0.00002 0.00000 3.14152 A85 3.14102 -0.00000 -0.00002 0.00005 0.00003 3.14105 D1 0.00684 0.00000 -0.00006 0.00016 0.00010 0.00693 D2 3.13890 0.00000 -0.00002 0.00009 0.00007 3.13897 D3 -0.00524 -0.00000 0.00007 -0.00017 -0.00010 -0.00534 D4 3.12254 -0.00000 -0.00001 -0.00007 -0.00008 3.12246 D5 -2.84313 -0.00000 0.00020 -0.00006 0.00014 -2.84298 D6 -0.75738 0.00000 0.00023 -0.00007 0.00016 -0.75723 D7 1.35584 -0.00000 0.00019 -0.00006 0.00013 1.35597 D8 3.03770 -0.00000 -0.00014 0.00001 -0.00013 3.03756 D9 0.00980 -0.00000 -0.00001 0.00003 0.00002 0.00983 D10 -1.02793 -0.00000 -0.00012 0.00002 -0.00010 -1.02803 D11 1.05841 0.00000 -0.00014 0.00004 -0.00010 1.05831 D12 3.12154 -0.00000 -0.00013 0.00003 -0.00010 3.12144 D13 1.97374 -0.00000 -0.00029 -0.00001 -0.00030 1.97344 D14 -2.22311 -0.00000 -0.00031 0.00001 -0.00029 -2.22340 D15 -0.15998 -0.00000 -0.00030 0.00000 -0.00030 -0.16028 D16 -0.01599 0.00000 -0.00003 0.00007 0.00004 -0.01596 D17 3.13206 0.00000 0.00003 -0.00000 0.00003 3.13209 D18 -3.02934 0.00000 0.00013 0.00009 0.00022 -3.02912 D19 0.11872 0.00000 0.00019 0.00002 0.00021 0.11893 D20 -0.00635 -0.00000 0.00003 -0.00010 -0.00006 -0.00641 D21 -3.13796 -0.00000 -0.00001 -0.00003 -0.00004 -3.13800 D22 0.00219 -0.00000 0.00002 -0.00004 -0.00002 0.00217 D23 -3.12646 0.00000 0.00001 0.00004 0.00005 -3.12641 D24 -0.00071 -0.00000 0.00004 -0.00012 -0.00008 -0.00079 D25 3.13553 0.00000 -0.00002 0.00003 0.00001 3.13554 D26 0.01439 -0.00000 0.00005 -0.00013 -0.00008 0.01431 D27 -3.13401 -0.00000 -0.00001 -0.00006 -0.00007 -3.13408 D28 -0.00847 0.00000 -0.00006 0.00016 0.00010 -0.00837 D29 3.13859 0.00000 0.00001 0.00000 0.00001 3.13860 D30 -0.92116 -0.00000 0.00002 0.00001 0.00003 -0.92113 D31 1.25051 0.00000 0.00003 0.00001 0.00003 1.25055 D32 -2.98701 -0.00000 0.00002 0.00001 0.00004 -2.98698 D33 -2.99199 -0.00000 0.00001 0.00002 0.00004 -2.99195 D34 -0.82031 0.00000 0.00002 0.00002 0.00003 -0.82028 D35 1.22535 -0.00000 0.00001 0.00002 0.00004 1.22538 D36 1.17485 0.00000 0.00001 0.00002 0.00003 1.17488 D37 -2.93666 0.00000 0.00001 0.00002 0.00003 -2.93663 D38 -0.89100 0.00000 0.00001 0.00002 0.00003 -0.89097 D39 1.23017 0.00000 -0.00007 0.00001 -0.00006 1.23012 D40 -0.85396 0.00000 -0.00004 -0.00001 -0.00005 -0.85401 D41 -2.96116 0.00000 -0.00006 0.00000 -0.00005 -2.96121 D42 -2.99819 -0.00000 -0.00005 -0.00001 -0.00006 -2.99826 D43 1.20086 -0.00000 -0.00002 -0.00003 -0.00006 1.20080 D44 -0.90634 -0.00000 -0.00004 -0.00002 -0.00006 -0.90640 D45 -0.88802 0.00000 -0.00003 -0.00001 -0.00004 -0.88806 D46 -2.97216 -0.00000 -0.00000 -0.00003 -0.00003 -2.97219 D47 1.20383 -0.00000 -0.00002 -0.00002 -0.00003 1.20379 D48 -3.07147 -0.00000 -0.00009 0.00001 -0.00008 -3.07156 D49 0.06376 -0.00000 -0.00013 -0.00001 -0.00014 0.06362 D50 1.14884 0.00000 -0.00010 0.00002 -0.00008 1.14877 D51 -1.99911 0.00000 -0.00014 0.00000 -0.00013 -1.99925 D52 -0.96983 -0.00000 -0.00012 0.00002 -0.00010 -0.96993 D53 2.16541 -0.00000 -0.00016 -0.00000 -0.00016 2.16525 D54 1.11843 -0.00000 -0.00006 0.00006 0.00000 1.11843 D55 -0.98395 0.00000 -0.00006 0.00007 0.00001 -0.98395 D56 -3.07164 0.00000 -0.00007 0.00007 0.00000 -3.07164 D57 -1.07267 0.00000 -0.00006 0.00007 0.00001 -1.07266 D58 3.10814 0.00000 -0.00006 0.00008 0.00002 3.10815 D59 1.02045 0.00000 -0.00006 0.00008 0.00001 1.02046 D60 -3.12427 -0.00000 -0.00005 0.00006 0.00001 -3.12427 D61 1.05653 0.00000 -0.00005 0.00007 0.00002 1.05654 D62 -1.03116 0.00000 -0.00006 0.00007 0.00001 -1.03115 D63 1.92997 0.00000 -0.00002 0.00007 0.00005 1.93002 D64 -1.22229 0.00000 0.00002 0.00000 0.00002 -1.22226 D65 -2.17098 -0.00000 -0.00003 0.00006 0.00003 -2.17094 D66 0.95995 -0.00000 0.00001 -0.00001 0.00000 0.95996 D67 -0.10477 0.00000 -0.00004 0.00007 0.00004 -0.10474 D68 3.02615 0.00000 0.00001 0.00000 0.00001 3.02616 D69 -0.00446 -0.00000 -0.00001 -0.00002 -0.00003 -0.00450 D70 3.13097 -0.00000 -0.00001 -0.00003 -0.00005 3.13092 D71 -3.13995 0.00000 0.00002 -0.00000 0.00002 -3.13993 D72 -0.00452 -0.00000 0.00002 -0.00001 0.00001 -0.00451 D73 -3.13287 0.00000 0.00002 0.00003 0.00005 -3.13282 D74 0.01614 0.00000 0.00002 0.00004 0.00006 0.01620 D75 0.00276 0.00000 -0.00002 0.00001 -0.00001 0.00275 D76 -3.13142 0.00000 -0.00001 0.00002 0.00000 -3.13141 D77 3.13844 -0.00000 -0.00002 -0.00001 -0.00002 3.13842 D78 -0.00162 -0.00000 -0.00001 -0.00001 -0.00002 -0.00164 D79 0.00288 0.00000 -0.00001 0.00001 -0.00001 0.00287 D80 -3.13718 0.00000 -0.00001 0.00001 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14077 -0.00000 0.00000 -0.00001 -0.00001 -3.14078 D83 3.13451 -0.00000 0.00000 -0.00001 -0.00001 3.13450 D84 -0.00672 -0.00000 -0.00000 -0.00002 -0.00002 -0.00674 D85 0.00296 0.00000 -0.00007 0.00016 0.00009 0.00305 D86 -3.12339 0.00000 0.00002 0.00005 0.00006 -3.12332 D87 3.13047 0.00000 -0.00006 0.00007 0.00002 3.13049 D88 0.00412 -0.00000 0.00003 -0.00004 -0.00001 0.00411 D89 -2.92673 -0.00000 0.00029 0.00008 0.00037 -2.92636 D90 0.21646 0.00000 0.00029 0.00010 0.00039 0.21685 D91 0.22946 0.00000 0.00028 0.00017 0.00044 0.22990 D92 -2.91053 0.00000 0.00028 0.00019 0.00047 -2.91006 D93 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D94 0.00067 0.00000 -0.00000 0.00001 0.00000 0.00067 D95 -0.00121 0.00000 -0.00000 0.00001 0.00001 -0.00121 D96 3.14071 0.00000 -0.00001 0.00001 -0.00000 3.14071 D97 3.13967 -0.00000 0.00000 -0.00001 -0.00001 3.13966 D98 -0.00226 -0.00000 0.00001 -0.00001 -0.00000 -0.00226 D99 -0.00228 -0.00000 0.00001 -0.00001 0.00000 -0.00228 D100 3.13897 0.00000 0.00001 -0.00000 0.00001 3.13898 D101 -3.13070 0.00000 0.00001 0.00002 0.00004 -3.13067 D102 0.02395 0.00000 0.00002 0.00003 0.00006 0.02401 D103 0.00930 0.00000 0.00001 0.00001 0.00001 0.00931 D104 -3.11923 0.00000 0.00002 0.00001 0.00003 -3.11920 D105 3.13287 -0.00000 -0.00001 -0.00002 -0.00004 3.13284 D106 -0.00616 -0.00000 -0.00001 -0.00003 -0.00004 -0.00620 D107 -0.00716 -0.00000 -0.00001 -0.00001 -0.00001 -0.00717 D108 3.13699 -0.00000 -0.00001 -0.00001 -0.00001 3.13697 D109 -0.00522 0.00000 -0.00000 0.00000 -0.00000 -0.00522 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12351 -0.00000 -0.00002 -0.00001 -0.00002 3.12349 D112 -0.01139 -0.00000 -0.00001 -0.00001 -0.00002 -0.01140 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13859 0.00000 0.00001 0.00000 0.00001 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00041 0.00000 0.00001 0.00000 0.00001 0.00043 D117 -0.00109 -0.00000 -0.00000 -0.00000 -0.00001 -0.00110 D118 -3.13983 -0.00000 0.00001 -0.00001 -0.00001 -3.13983 D119 3.13382 -0.00000 -0.00001 -0.00001 -0.00001 3.13381 D120 -0.00491 -0.00000 0.00000 -0.00002 -0.00001 -0.00492 D121 0.00319 0.00000 0.00000 0.00000 0.00001 0.00320 D122 -3.14126 0.00000 -0.00001 0.00001 0.00001 -3.14125 D123 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00167 0.00000 -0.00001 0.00001 -0.00000 -0.00167 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001603 0.000006 NO RMS Displacement 0.000279 0.000004 NO Predicted change in Energy=-4.113973D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763167 -1.701359 2.596177 2 9 0 -3.549716 -0.999929 1.766514 3 9 0 -6.991852 -0.957061 -1.399044 4 8 0 -0.814897 0.236508 -1.265644 5 7 0 -2.119208 2.019136 0.700683 6 7 0 1.555764 -1.052684 0.249857 7 7 0 -1.848845 2.725808 -0.421534 8 7 0 -3.658628 3.572308 0.623536 9 7 0 8.633160 0.990203 -1.670538 10 6 0 -1.514184 -0.222362 -0.134577 11 6 0 -0.878733 -1.580843 0.288814 12 6 0 -1.367229 0.817508 1.004035 13 6 0 -2.998787 -0.433041 -0.467677 14 6 0 -0.818963 -2.561834 -0.886569 15 6 0 0.489489 -1.408389 0.897796 16 6 0 -3.943059 -0.806177 0.487319 17 6 0 -3.470937 -0.247484 -1.767010 18 6 0 2.659015 -0.984256 1.074845 19 6 0 -5.286151 -0.988558 0.208123 20 6 0 -4.810077 -0.419845 -2.100283 21 6 0 -3.203755 2.529852 1.300531 22 6 0 2.417553 -1.300358 2.383237 23 6 0 -5.695401 -0.787485 -1.100678 24 6 0 3.954058 -0.573970 0.498443 25 6 0 -2.799072 3.644743 -0.421898 26 6 0 5.152243 -0.726495 1.207366 27 6 0 3.990494 -0.017072 -0.785811 28 6 0 6.357674 -0.323811 0.655587 29 6 0 5.190526 0.387115 -1.349161 30 6 0 6.379738 0.236112 -0.627269 31 6 0 7.625939 0.652900 -1.204367 32 1 0 -1.530212 -1.997648 1.061673 33 1 0 -0.313080 1.081600 1.107549 34 1 0 -1.735265 0.429366 1.952617 35 1 0 -0.160449 -2.178775 -1.666895 36 1 0 -1.815135 -2.714738 -1.308422 37 1 0 -0.436266 -3.527012 -0.546748 38 1 0 -1.012660 1.183346 -1.366013 39 1 0 -2.758139 0.033407 -2.532423 40 1 0 -5.983029 -1.275074 0.985261 41 1 0 -5.163976 -0.273367 -3.113414 42 1 0 -3.613184 2.120702 2.212708 43 1 0 3.102452 -1.307163 3.218114 44 1 0 -2.866615 4.390762 -1.200474 45 1 0 5.152763 -1.174057 2.194944 46 1 0 3.064213 0.097032 -1.336151 47 1 0 7.280674 -0.446701 1.210512 48 1 0 5.210181 0.819959 -2.342868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755347 4.676633 0.000000 4 O 4.599922 4.266380 6.292629 0.000000 5 N 5.073763 3.506722 6.083524 2.957268 0.000000 6 N 2.560119 5.326252 8.705732 3.094963 4.810899 7 N 5.960621 4.643451 6.400748 2.824568 1.353460 8 N 7.159271 4.714193 5.976319 4.773193 2.188175 9 N 9.348056 12.813914 15.748223 9.486715 11.058698 10 C 3.851075 2.891738 5.669525 1.406726 2.467392 11 C 2.834482 3.107283 6.372456 2.392317 3.829917 12 C 3.663086 2.940697 6.368695 2.407089 1.449623 13 C 5.014792 2.369915 4.133595 2.419592 2.855153 14 C 3.920852 4.115265 6.398632 2.823904 5.019492 15 C 1.745059 4.151709 7.838982 3.014562 4.311854 16 C 5.234233 1.352257 3.588352 3.734363 3.369621 17 C 6.251304 3.613609 3.610504 2.745936 3.613066 18 C 2.534349 6.247158 9.962937 4.363052 5.656127 19 C 6.542564 2.333221 2.343799 4.864657 4.395266 20 C 7.400005 4.108178 2.353822 4.133870 4.586372 21 C 5.942922 3.577176 5.813428 4.189430 1.340481 22 C 1.715558 6.006572 10.146941 5.111265 5.867899 23 C 7.497667 3.587462 1.341106 4.989498 4.889906 24 C 3.981617 7.622077 11.115762 5.148962 6.606789 25 C 7.097826 5.188988 6.301652 4.032980 2.089259 26 C 4.705650 8.724191 12.422785 6.530690 7.789045 27 C 4.968934 8.020919 11.039546 4.835941 6.609408 28 C 6.079641 9.992380 13.521552 7.446533 8.794826 29 C 6.287203 9.382065 12.256412 6.007891 7.765150 30 C 6.759457 10.288442 13.446885 7.222900 8.784914 31 C 8.190501 11.681320 14.707471 8.451322 10.023159 32 H 2.775263 2.360220 6.080087 3.304472 4.075756 33 H 3.334544 3.904204 7.419242 2.568666 2.075238 34 H 3.346091 2.317273 6.386511 3.352831 2.059641 35 H 4.388027 4.966397 6.944955 2.534343 5.202367 36 H 4.787533 3.924865 5.467727 3.116433 5.151555 37 H 3.827483 4.629352 7.092727 3.850227 5.928586 38 H 5.212873 4.584328 6.350840 0.972465 2.488820 39 H 6.458449 4.491685 4.493317 2.328555 3.847639 40 H 6.948952 2.570423 2.608403 5.836184 5.085461 41 H 8.352822 5.191091 2.597621 4.752759 5.391987 42 H 5.823028 3.153008 5.825184 4.845569 2.128027 43 H 2.452437 6.815634 11.105661 6.150824 6.683372 44 H 8.043869 6.191058 6.756939 4.633748 3.130116 45 H 4.439322 8.714758 12.667104 7.041188 8.081514 46 H 4.898186 7.387415 10.111356 3.882257 5.891607 47 H 6.780275 10.858754 14.518101 8.493315 9.731293 48 H 7.108246 9.845548 12.366820 6.148365 8.026281 6 7 8 9 10 6 N 0.000000 7 N 5.130218 0.000000 8 N 6.979977 2.254783 0.000000 9 N 7.612544 10.697885 12.767853 0.000000 10 C 3.203406 2.980948 4.424126 10.334315 0.000000 11 C 2.491435 4.471349 5.864710 10.046165 1.558374 12 C 3.551097 2.430188 3.603361 10.353305 1.548987 13 C 4.652177 3.361968 4.203446 11.780267 1.536030 14 C 3.034523 5.407040 6.926169 10.127892 2.553812 15 C 1.297418 4.929506 6.487637 8.869552 2.546990 16 C 5.509465 4.205552 4.389828 12.885829 2.574301 17 C 5.475749 3.644441 4.510071 12.167594 2.548402 18 C 1.379293 6.026983 7.802472 6.864840 4.411210 19 C 6.842343 5.099809 4.860339 14.184219 3.864225 20 C 6.815246 4.634892 4.968129 13.523813 3.842644 21 C 6.049091 2.199929 1.323611 12.300826 3.533959 22 C 2.314159 6.502224 7.984949 7.766178 4.791662 23 C 7.380628 5.253614 5.111668 14.449656 4.328428 24 C 2.458205 6.738588 8.669501 5.389352 5.515977 25 C 6.440627 1.321882 1.355365 11.802610 4.085094 26 C 3.736025 7.974142 9.820999 4.831786 6.818813 27 C 2.841304 6.461731 8.566153 4.832358 5.546867 28 C 4.873829 8.820845 10.747421 3.509320 7.912066 29 C 4.223904 7.475474 9.609605 3.509805 6.841038 30 C 5.069622 8.599447 10.651925 2.595183 7.922559 31 C 6.470765 9.730432 11.798543 1.159992 9.244045 32 H 3.327951 4.961096 5.978840 10.940126 2.140774 33 H 2.963677 2.720311 4.198879 9.368101 2.164681 34 H 3.990831 3.305018 3.917125 10.997546 2.197727 35 H 2.808453 5.334467 7.110435 9.347192 2.829867 36 H 4.068614 5.512463 6.830656 11.091645 2.771357 37 H 3.274914 6.411616 7.883750 10.194244 3.500358 38 H 3.769307 1.992594 4.082473 9.652558 1.934935 39 H 5.246946 3.540013 4.826466 11.463856 2.713394 40 H 7.577842 5.922636 5.388024 15.027233 4.725761 41 H 7.554723 5.218368 5.569568 13.929805 4.711375 42 H 6.375045 3.227736 2.152833 12.896921 3.924984 43 H 3.356717 7.350323 8.732312 7.730818 5.807810 44 H 7.161844 2.101112 2.150387 12.001232 4.924035 45 H 4.091026 8.430743 10.131037 5.633750 7.126049 46 H 2.472385 5.646692 7.817577 5.650021 4.744208 47 H 5.836494 9.801862 11.668989 3.492043 8.899950 48 H 4.856314 7.560002 9.748372 3.492534 7.154025 11 12 13 14 15 11 C 0.000000 12 C 2.549952 0.000000 13 C 2.526729 2.528200 0.000000 14 C 1.532136 3.910874 3.075527 0.000000 15 C 1.507525 2.900570 3.870904 2.495284 0.000000 16 C 3.166955 3.088406 1.393878 3.837952 4.492063 17 C 3.567041 3.638473 1.394856 3.628273 4.912624 18 C 3.672795 4.411576 5.890156 4.293277 2.217674 19 C 4.447769 4.387858 2.448946 4.860999 5.831803 20 C 4.744593 4.798024 2.438513 4.689372 6.168557 21 C 4.829815 2.528411 3.456488 6.032902 5.414055 22 C 3.915455 4.551058 6.181966 4.770534 2.436316 23 C 5.075470 5.073351 2.792498 5.193631 6.529340 24 C 4.941012 5.523398 7.021061 5.352718 3.585941 25 C 5.612447 3.475157 4.082929 6.531336 6.171740 26 C 6.160059 6.702895 8.326535 6.588501 4.722509 27 C 5.225856 5.710102 7.008873 5.442137 4.126419 28 C 7.353926 7.816530 9.424278 7.674054 5.972484 29 C 6.587239 6.980466 8.277349 6.710011 5.511115 30 C 7.538298 7.938178 9.403721 7.727680 6.302796 31 C 8.919004 9.261814 10.705456 9.041675 7.719904 32 H 1.093372 2.820459 2.635075 2.149378 2.110279 33 H 2.842339 1.091645 3.462441 4.184141 2.624530 34 H 2.746421 1.088996 2.863226 4.224673 3.072380 35 H 2.167545 4.191408 3.541451 1.090543 2.755641 36 H 2.171112 4.245567 2.704445 1.092565 3.447497 37 H 2.163681 4.706004 4.018137 1.092475 2.726223 38 H 3.224458 2.424187 2.713745 3.780709 3.754780 39 H 3.754644 3.880204 2.130413 3.633802 4.938853 40 H 5.160656 5.068024 3.424288 5.641549 6.474482 41 H 5.625652 5.706022 3.422493 5.392129 7.024226 42 H 4.987989 2.864179 3.752806 6.272108 5.569148 43 H 4.950307 5.421662 7.181523 5.813787 3.495954 44 H 6.467590 4.458269 4.880936 7.254654 7.021134 45 H 6.338592 6.920613 8.607347 6.861717 4.845990 46 H 4.582859 5.062927 6.147780 4.727658 3.726394 47 H 8.289254 8.742258 10.415557 8.629928 6.866063 48 H 7.054395 7.379979 8.513138 7.064554 6.144296 16 17 18 19 20 16 C 0.000000 17 C 2.370029 0.000000 18 C 6.630556 6.796712 0.000000 19 C 1.383875 2.783046 7.992302 0.000000 20 C 2.756203 1.390710 8.135560 2.424627 0.000000 21 C 3.512403 4.146659 6.839003 4.231895 4.779802 22 C 6.655532 7.280619 1.367521 8.010955 8.550783 23 C 2.364907 2.384080 8.635270 1.385957 1.384979 24 C 7.900537 7.769776 1.475706 9.254060 9.142603 25 C 4.684663 4.172548 7.311538 5.296222 4.835493 26 C 9.124107 9.134309 2.510018 10.489387 10.501543 27 C 8.073711 7.529197 2.484014 9.380183 8.907307 28 C 10.313393 10.123062 3.780482 11.671365 11.503160 29 C 9.392495 8.694725 3.763643 10.680747 10.061184 30 C 10.434979 9.928175 4.269692 11.759705 11.305397 31 C 11.782716 11.147552 5.704860 13.092424 12.514309 32 H 2.751602 3.851095 4.310077 3.981694 4.821300 33 H 4.138252 4.472317 3.619693 5.461314 5.724291 34 H 2.923700 4.160086 4.698777 4.202685 5.157677 35 H 4.564296 3.833959 4.110157 5.586155 4.990060 36 H 3.375699 3.006547 5.356542 4.162638 3.855289 37 H 4.557393 4.631800 4.321566 5.525845 5.585533 38 H 3.997533 2.872490 4.912992 5.045571 4.186854 39 H 3.350787 1.082976 6.587380 3.865986 2.145374 40 H 2.151579 3.865429 8.647400 1.082439 3.409958 41 H 3.839245 2.163297 8.902026 3.399858 1.083114 42 H 3.413562 4.633216 7.090556 4.060133 5.146729 43 H 7.572810 8.317682 2.212354 8.917971 9.575009 44 H 5.569161 4.711634 8.037442 6.064271 5.265799 45 H 9.262035 9.535398 2.740333 10.627925 10.875476 46 H 7.296758 6.558393 2.673251 8.561067 7.928146 47 H 11.252751 11.158068 4.654794 12.618379 12.535882 48 H 9.717823 8.765436 4.630811 10.952227 10.099581 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793624 8.844248 0.000000 24 C 7.842917 2.537900 9.783395 0.000000 25 C 2.091294 7.715957 5.337988 8.015568 0.000000 26 C 8.968566 3.031587 11.090634 1.400530 9.218765 27 C 7.911818 3.763487 9.721586 1.400275 7.722664 28 C 9.999013 4.411686 12.189178 2.421703 10.037748 29 C 9.059588 4.946487 10.951932 2.422019 8.677881 30 C 10.040966 5.207955 12.127689 2.794170 9.793441 31 C 11.272965 6.619169 13.399386 4.229360 10.874016 32 H 4.832810 4.221090 4.846550 5.693971 5.970558 33 H 3.238932 3.841544 6.110575 4.617400 3.884465 34 H 2.644565 4.519212 5.146457 5.957323 4.136261 35 H 6.343382 4.880705 5.735153 4.918664 6.513502 36 H 6.020018 5.791759 4.337502 6.413363 6.495926 37 H 6.910646 4.656939 5.955698 5.393312 7.551987 38 H 3.704649 5.656150 5.087498 5.588617 3.184508 39 H 4.595905 7.261573 3.369164 7.389766 4.183030 40 H 4.722417 8.516147 2.161392 9.973677 6.026797 41 H 5.584211 9.420588 2.144257 9.811952 5.309296 42 H 1.080325 6.935599 4.875624 8.213593 3.150655 43 H 7.626799 1.079885 9.814492 2.942689 8.520508 44 H 3.135550 8.553027 5.901376 8.605606 1.080411 45 H 9.184243 2.744590 11.344303 2.162201 9.659212 46 H 7.222058 4.025508 8.807307 2.146579 6.913771 47 H 10.899139 5.074836 13.184698 3.404353 11.000271 48 H 9.326973 5.884776 11.093180 3.404987 8.707334 26 27 28 29 30 26 C 0.000000 27 C 2.413648 0.000000 28 C 1.385524 2.788414 0.000000 29 C 2.788803 1.385931 2.426244 0.000000 30 C 2.408161 2.407846 1.399900 1.399341 0.000000 31 C 3.719994 3.720283 2.453954 2.454148 1.435190 32 H 6.803842 6.149316 8.073747 7.527784 8.391038 33 H 5.757510 4.828317 6.832159 6.066911 6.965504 34 H 7.023473 6.362595 8.230748 7.672685 8.517419 35 H 6.212503 4.762311 7.163850 5.942868 7.048868 36 H 7.669854 6.423072 8.738917 7.661751 8.736557 37 H 6.492399 5.654470 7.606820 6.901089 7.786237 38 H 6.948079 5.177760 7.789750 6.254101 7.489362 39 H 8.782803 6.971173 9.663801 8.044035 9.336568 40 H 11.150989 10.207372 12.381702 11.535195 12.558740 41 H 11.193697 9.449220 12.122554 10.524473 11.819383 42 H 9.270920 8.448498 10.383558 9.653887 10.558202 43 H 2.929493 4.299346 4.257934 5.300060 5.282923 44 H 9.812548 8.162162 10.524241 8.998267 10.153064 45 H 1.084262 3.402114 2.131748 3.872901 3.385104 46 H 3.392277 1.083463 3.871823 2.146048 3.393311 47 H 2.146744 3.872360 1.083962 3.408210 2.157629 48 H 3.872859 2.147716 3.408178 1.084064 2.156854 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279901 3.311387 0.000000 34 H 9.881733 2.593497 1.778246 0.000000 35 H 8.298202 3.058454 4.283793 4.731100 0.000000 36 H 10.024255 2.492538 4.743971 4.530578 1.775878 37 H 9.105123 2.474407 4.898078 4.856660 1.774414 38 H 8.656379 4.034878 2.572600 3.479073 3.481473 39 H 10.486972 4.307031 4.508483 4.617211 3.520069 40 H 13.918174 4.511710 6.141432 4.678076 6.461659 41 H 12.964735 5.797304 6.571428 6.157481 5.546015 42 H 11.838443 4.756518 3.632052 2.540640 6.742270 43 H 6.622849 5.156412 4.671887 5.293441 5.938817 44 H 11.138461 6.907609 4.774732 5.187928 7.120372 45 H 4.583633 6.828233 6.012142 7.076342 6.644808 46 H 4.597358 5.589811 4.283357 5.827643 3.960699 47 H 2.675813 8.947587 7.746703 9.088749 8.163937 48 H 2.675813 8.059946 6.517687 8.175756 6.188136 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980244 4.815693 0.000000 39 H 3.152735 4.691544 2.393652 0.000000 40 H 4.970408 6.179390 6.023029 4.948347 0.000000 41 H 4.520290 6.286909 4.733798 2.493935 4.298070 42 H 6.246024 7.043017 4.522013 5.253967 4.319038 43 H 6.830334 5.623561 6.644623 8.319395 9.355887 44 H 7.183689 8.308134 3.708378 4.557675 6.825773 45 H 7.949772 6.655111 7.500014 9.294533 11.201759 46 H 5.631594 5.100020 4.219226 5.944317 9.440562 47 H 9.706841 8.492787 8.836002 10.724637 13.291454 48 H 7.932165 7.348780 6.309521 8.009290 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041862 0.000000 43 H 10.463786 7.606634 0.000000 44 H 5.539974 4.166575 9.360557 0.000000 45 H 11.637225 9.364699 2.295293 10.334723 0.000000 46 H 8.426088 7.827980 4.765980 7.323199 4.294920 47 H 13.175572 11.237086 4.714700 11.497016 2.454824 48 H 10.460031 10.014838 6.315988 8.904512 4.956928 46 47 48 46 H 0.000000 47 H 4.955773 0.000000 48 H 2.478161 4.303241 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833666 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9202734424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8781571777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000010 -0.000007 0.000005 Rot= 1.000000 0.000004 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1191 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606620 A.U. after 5 cycles NFock= 5 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 -0.000002654 0.000001863 -0.000004804 2 9 0.000000122 -0.000001450 -0.000003679 3 9 0.000002588 0.000002194 0.000002203 4 8 0.000006159 0.000000126 0.000000899 5 7 0.000006587 -0.000000289 0.000003441 6 7 0.000004516 0.000003402 -0.000000733 7 7 0.000006455 0.000003285 0.000001336 8 7 0.000004877 0.000002462 0.000011462 9 7 0.000000408 0.000004172 -0.000001547 10 6 -0.000000459 -0.000000455 -0.000000288 11 6 0.000001344 -0.000002939 -0.000001111 12 6 -0.000000959 0.000002286 0.000003391 13 6 -0.000001110 0.000002076 -0.000010193 14 6 -0.000000380 -0.000001240 -0.000007330 15 6 -0.000002814 -0.000006403 0.000004477 16 6 -0.000007773 -0.000003937 0.000008786 17 6 0.000001691 0.000002667 0.000004396 18 6 -0.000007602 -0.000000779 -0.000006025 19 6 0.000008935 0.000000569 0.000006648 20 6 -0.000004103 0.000001680 0.000002610 21 6 -0.000007868 -0.000002450 -0.000001728 22 6 0.000004826 -0.000006300 0.000000134 23 6 -0.000003708 0.000003410 -0.000009296 24 6 0.000003017 -0.000000581 0.000000711 25 6 -0.000009026 -0.000007188 0.000008854 26 6 0.000003685 -0.000001769 -0.000000904 27 6 -0.000000257 0.000003815 -0.000007834 28 6 -0.000001561 -0.000003204 0.000003636 29 6 -0.000001383 0.000000595 0.000001443 30 6 0.000000738 0.000004245 -0.000006590 31 6 -0.000003187 -0.000003241 0.000002340 32 1 0.000001589 0.000000040 -0.000002997 33 1 0.000000738 -0.000002741 0.000002301 34 1 -0.000000169 -0.000002482 0.000000657 35 1 -0.000000363 0.000002352 -0.000001942 36 1 0.000000005 0.000002457 -0.000002525 37 1 -0.000001257 0.000001388 -0.000003721 38 1 -0.000002555 0.000003080 0.000001047 39 1 -0.000000458 0.000002626 0.000001036 40 1 -0.000001464 -0.000001570 -0.000000896 41 1 -0.000001454 0.000004225 0.000000509 42 1 0.000000695 -0.000000942 0.000004158 43 1 0.000001573 -0.000005099 -0.000002892 44 1 0.000001349 0.000000764 0.000006476 45 1 -0.000000003 -0.000003211 -0.000003241 46 1 0.000000673 0.000001119 0.000000590 47 1 0.000000708 -0.000001815 -0.000002312 48 1 -0.000000710 0.000003187 -0.000000953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011462 RMS 0.000003785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006516 RMS 0.000001683 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.15D-09 DEPred=-4.11D-09 R= 7.65D-01 Trust test= 7.65D-01 RLast= 1.19D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00120 0.00326 0.00352 0.00542 0.00716 Eigenvalues --- 0.00758 0.00932 0.01298 0.01451 0.01498 Eigenvalues --- 0.01759 0.01817 0.01837 0.02088 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02167 0.02189 Eigenvalues --- 0.02196 0.02207 0.02215 0.02217 0.02223 Eigenvalues --- 0.02247 0.02253 0.02276 0.02286 0.02299 Eigenvalues --- 0.02438 0.02474 0.02508 0.02721 0.03817 Eigenvalues --- 0.04433 0.04918 0.05132 0.05353 0.05536 Eigenvalues --- 0.05612 0.05691 0.06023 0.06527 0.06699 Eigenvalues --- 0.07365 0.07812 0.08408 0.09321 0.12789 Eigenvalues --- 0.14734 0.15633 0.15909 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16018 Eigenvalues --- 0.16025 0.16094 0.16196 0.16321 0.16988 Eigenvalues --- 0.17653 0.19242 0.20209 0.21952 0.22356 Eigenvalues --- 0.22740 0.22971 0.23509 0.23869 0.24094 Eigenvalues --- 0.24355 0.24665 0.24750 0.25008 0.25080 Eigenvalues --- 0.25099 0.25243 0.25875 0.26125 0.27204 Eigenvalues --- 0.27609 0.28834 0.28991 0.29889 0.31097 Eigenvalues --- 0.31663 0.32595 0.33366 0.33942 0.34508 Eigenvalues --- 0.34540 0.34636 0.34714 0.34894 0.35187 Eigenvalues --- 0.35426 0.35493 0.35499 0.35596 0.35661 Eigenvalues --- 0.35691 0.35836 0.35897 0.36012 0.36062 Eigenvalues --- 0.36794 0.39677 0.40678 0.41969 0.42624 Eigenvalues --- 0.43102 0.43385 0.44809 0.45768 0.46647 Eigenvalues --- 0.46724 0.46964 0.47627 0.47679 0.47854 Eigenvalues --- 0.48513 0.48982 0.49610 0.51135 0.52368 Eigenvalues --- 0.52769 0.53500 0.55225 0.56905 0.61464 Eigenvalues --- 0.63719 0.67756 1.29197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.39036928D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95387 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)= 0.00004991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29768 -0.00000 0.00000 -0.00002 -0.00002 3.29767 R2 3.24193 0.00000 -0.00000 0.00001 0.00001 3.24194 R3 2.55540 -0.00000 0.00000 -0.00001 -0.00001 2.55539 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65833 0.00000 -0.00000 0.00001 0.00001 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55767 -0.00000 -0.00000 0.00001 0.00001 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00000 2.73939 R9 2.53314 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45176 0.00000 -0.00000 0.00000 0.00000 2.45177 R11 2.60649 -0.00000 0.00000 -0.00001 -0.00001 2.60648 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00001 0.00000 -0.00001 -0.00001 2.50126 R14 2.56127 -0.00000 0.00000 -0.00001 -0.00001 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92716 0.00000 -0.00000 0.00001 0.00001 2.92717 R18 2.90268 0.00000 -0.00000 0.00001 0.00001 2.90269 R19 2.89532 0.00000 -0.00000 0.00001 0.00001 2.89532 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63405 0.00001 -0.00000 0.00001 0.00001 2.63406 R25 2.63590 -0.00000 0.00000 -0.00001 -0.00001 2.63589 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61514 -0.00001 -0.00000 -0.00001 -0.00001 2.61514 R30 2.62806 0.00000 -0.00000 0.00001 0.00001 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58424 0.00000 -0.00000 0.00000 0.00000 2.58424 R33 2.78868 0.00000 0.00000 0.00001 0.00001 2.78869 R34 2.61908 0.00001 0.00000 0.00001 0.00001 2.61909 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04551 R36 2.61723 -0.00000 0.00000 -0.00001 -0.00001 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64614 0.00000 0.00000 0.00000 0.00000 2.64614 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00001 -0.00001 2.61826 R44 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04745 -0.00000 -0.00000 -0.00000 -0.00000 2.04745 R47 2.64543 0.00000 0.00000 0.00001 0.00001 2.64543 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04858 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71212 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87496 -0.00000 -0.00000 -0.00000 -0.00000 1.87496 A3 2.09750 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26773 -0.00000 0.00000 -0.00001 -0.00001 2.26772 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79220 -0.00000 -0.00000 -0.00001 -0.00001 1.79219 A8 1.79124 -0.00000 -0.00000 0.00000 0.00000 1.79124 A9 1.87560 -0.00000 0.00000 -0.00001 -0.00001 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92926 0.00000 0.00000 0.00002 0.00002 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91077 0.00000 -0.00000 0.00001 0.00000 1.91078 A14 1.92110 -0.00000 0.00000 -0.00001 -0.00001 1.92109 A15 1.94511 -0.00000 0.00000 -0.00001 -0.00001 1.94510 A16 1.96072 -0.00000 0.00000 -0.00001 -0.00001 1.96071 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 -0.00000 0.00001 0.00001 1.92597 A19 1.89804 -0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00001 0.00001 1.93205 A22 1.89677 0.00000 0.00000 0.00001 0.00001 1.89678 A23 1.87802 -0.00000 0.00000 -0.00001 -0.00001 1.87801 A24 1.90046 -0.00000 -0.00000 0.00000 0.00000 1.90046 A25 1.94868 -0.00000 0.00000 -0.00001 -0.00001 1.94867 A26 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14468 -0.00000 0.00000 -0.00002 -0.00002 2.14466 A28 2.10705 0.00000 -0.00000 0.00001 0.00001 2.10707 A29 2.03143 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92579 -0.00000 0.00000 -0.00001 -0.00001 1.92578 A31 1.92863 -0.00000 0.00000 -0.00001 -0.00001 1.92862 A32 1.91847 -0.00000 -0.00000 -0.00000 -0.00000 1.91847 A33 1.90016 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89797 0.00000 -0.00000 0.00001 0.00001 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11331 0.00000 -0.00000 0.00001 0.00001 2.11332 A38 2.18404 -0.00000 0.00000 -0.00001 -0.00001 2.18403 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04235 0.00000 -0.00000 0.00001 0.00001 2.04236 A41 2.15860 -0.00000 0.00000 -0.00001 -0.00001 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 -0.00000 0.00000 0.00000 2.09042 A45 2.00376 0.00000 -0.00000 0.00000 0.00000 2.00376 A46 2.07386 0.00000 -0.00000 0.00001 0.00001 2.07387 A47 2.20548 -0.00000 0.00000 -0.00001 -0.00001 2.20547 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11165 0.00000 0.00000 0.00001 0.00001 2.11166 A50 2.12502 -0.00000 -0.00000 -0.00001 -0.00001 2.12501 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09687 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00001 0.00001 2.14145 A56 2.21418 -0.00000 0.00000 -0.00001 -0.00001 2.21417 A57 1.92097 -0.00000 0.00000 -0.00001 -0.00001 1.92096 A58 2.11085 0.00000 -0.00000 0.00001 0.00001 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06826 -0.00000 0.00000 -0.00001 -0.00001 2.06826 A61 2.08396 0.00000 0.00000 0.00000 0.00000 2.08397 A62 2.13096 0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07749 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00261 0.00001 0.00000 0.00000 0.00001 2.00261 A67 2.12369 -0.00000 -0.00000 -0.00001 -0.00001 2.12368 A68 2.15688 -0.00000 -0.00000 0.00001 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 0.00000 -0.00000 0.00000 0.00000 2.07406 A72 2.10751 -0.00000 0.00000 -0.00001 -0.00000 2.10751 A73 2.07773 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0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13983 -0.00000 0.00000 -0.00001 -0.00001 -3.13984 D119 3.13381 -0.00000 0.00000 -0.00000 -0.00000 3.13381 D120 -0.00492 -0.00000 0.00000 -0.00001 -0.00001 -0.00493 D121 0.00320 0.00000 -0.00000 0.00001 0.00001 0.00320 D122 -3.14125 0.00000 -0.00000 0.00001 0.00001 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00167 0.00000 0.00000 0.00001 0.00001 -0.00166 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.062524D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763162 -1.701335 2.596181 2 9 0 -3.549678 -0.999931 1.766508 3 9 0 -6.991877 -0.956915 -1.398977 4 8 0 -0.814848 0.236476 -1.265646 5 7 0 -2.119183 2.019120 0.700681 6 7 0 1.555763 -1.052698 0.249859 7 7 0 -1.848849 2.725777 -0.421558 8 7 0 -3.658631 3.572260 0.623531 9 7 0 8.633138 0.990318 -1.670495 10 6 0 -1.514166 -0.222386 -0.134590 11 6 0 -0.878728 -1.580871 0.288805 12 6 0 -1.367211 0.817487 1.004027 13 6 0 -2.998777 -0.433047 -0.467694 14 6 0 -0.818965 -2.561860 -0.886585 15 6 0 0.489490 -1.408417 0.897798 16 6 0 -3.943043 -0.806161 0.487326 17 6 0 -3.470942 -0.247471 -1.767013 18 6 0 2.659013 -0.984270 1.074838 19 6 0 -5.286143 -0.988490 0.208152 20 6 0 -4.810097 -0.419786 -2.100263 21 6 0 -3.203756 2.529802 1.300514 22 6 0 2.417564 -1.300384 2.383231 23 6 0 -5.695412 -0.787394 -1.100644 24 6 0 3.954059 -0.573983 0.498435 25 6 0 -2.799113 3.644675 -0.421931 26 6 0 5.152237 -0.726467 1.207380 27 6 0 3.990501 -0.017111 -0.785833 28 6 0 6.357664 -0.323766 0.655613 29 6 0 5.190533 0.387091 -1.349168 30 6 0 6.379736 0.236135 -0.627255 31 6 0 7.625933 0.652954 -1.204335 32 1 0 -1.530212 -1.997670 1.061662 33 1 0 -0.313059 1.081561 1.107558 34 1 0 -1.735267 0.429344 1.952601 35 1 0 -0.160390 -2.178832 -1.666872 36 1 0 -1.815129 -2.714691 -1.308482 37 1 0 -0.436348 -3.527063 -0.546751 38 1 0 -1.012648 1.183305 -1.366051 39 1 0 -2.758145 0.033390 -2.532438 40 1 0 -5.983024 -1.274989 0.985295 41 1 0 -5.164014 -0.273291 -3.113386 42 1 0 -3.613167 2.120678 2.212712 43 1 0 3.102471 -1.307201 3.218101 44 1 0 -2.866672 4.390683 -1.200516 45 1 0 5.152747 -1.174010 2.194967 46 1 0 3.064224 0.096957 -1.336187 47 1 0 7.280661 -0.446621 1.210554 48 1 0 5.210195 0.819918 -2.342885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447574 0.000000 3 F 8.755345 4.676631 0.000000 4 O 4.599884 4.266375 6.292666 0.000000 5 N 5.073718 3.506704 6.083460 2.957288 0.000000 6 N 2.560112 5.326212 8.705744 3.094918 4.810876 7 N 5.960593 4.643420 6.400648 2.824582 1.353464 8 N 7.159218 4.714149 5.976160 4.773212 2.188172 9 N 9.348050 12.813863 15.748224 9.486655 11.058631 10 C 3.851054 2.891723 5.669526 1.406729 2.467401 11 C 2.834484 3.107261 6.372481 2.392310 3.829922 12 C 3.663046 2.940671 6.368657 2.407093 1.449622 13 C 5.014785 2.369917 4.133591 2.419614 2.855154 14 C 3.920878 4.115253 6.398690 2.823895 5.019497 15 C 1.745050 4.151674 7.838997 3.014542 4.311849 16 C 5.234211 1.352254 3.588350 3.734382 3.369599 17 C 6.251306 3.613609 3.610505 2.745980 3.613059 18 C 2.534347 6.247119 9.962941 4.363003 5.656103 19 C 6.542547 2.333220 2.343798 4.864679 4.395217 20 C 7.400012 4.108180 2.353821 4.133918 4.586345 21 C 5.942870 3.577125 5.813287 4.189440 1.340483 22 C 1.715562 6.006546 10.146952 5.111236 5.867891 23 C 7.497665 3.587465 1.341105 4.989533 4.889856 24 C 3.981618 7.622041 11.115769 5.148912 6.606766 25 C 7.097790 5.188928 6.301469 4.032987 2.089256 26 C 4.705647 8.724146 12.422790 6.530637 7.789001 27 C 4.968938 8.020890 11.039556 4.835897 6.609402 28 C 6.079634 9.992333 13.521556 7.446479 8.794776 29 C 6.287202 9.382034 12.256425 6.007850 7.765137 30 C 6.759455 10.288403 13.446894 7.222852 8.784878 31 C 8.190496 11.681277 14.707479 8.451272 10.023113 32 H 2.775271 2.360197 6.080106 3.304469 4.075757 33 H 3.334480 3.904168 7.419212 2.568669 2.075247 34 H 3.346063 2.317228 6.386450 3.352833 2.059631 35 H 4.388003 4.966405 6.945075 2.534366 5.202401 36 H 4.787574 3.924873 5.467786 3.116374 5.151519 37 H 3.827549 4.629297 7.092736 3.850234 5.928589 38 H 5.212862 4.584318 6.350811 0.972466 2.488853 39 H 6.458453 4.491683 4.493320 2.328607 3.847656 40 H 6.948939 2.570433 2.608391 5.836206 5.085413 41 H 8.352837 5.191093 2.597619 4.752815 5.391961 42 H 5.822979 3.152988 5.825080 4.845594 2.128036 43 H 2.452446 6.815616 11.105673 6.150798 6.683374 44 H 8.043835 6.190997 6.756738 4.633752 3.130112 45 H 4.439313 8.714705 12.667102 7.041130 8.081457 46 H 4.898189 7.387393 10.111368 3.882222 5.891625 47 H 6.780270 10.858705 14.518106 8.493259 9.731234 48 H 7.108248 9.845524 12.366837 6.148333 8.026279 6 7 8 9 10 6 N 0.000000 7 N 5.130210 0.000000 8 N 6.979955 2.254785 0.000000 9 N 7.612550 10.697838 12.767794 0.000000 10 C 3.203386 2.980944 4.424117 10.334285 0.000000 11 C 2.491431 4.471349 5.864696 10.046167 1.558373 12 C 3.551075 2.430193 3.603354 10.353257 1.548993 13 C 4.652169 3.361938 4.203411 11.780244 1.536036 14 C 3.034536 5.407033 6.926151 10.127919 2.553808 15 C 1.297420 4.929512 6.487625 8.869559 2.546985 16 C 5.509449 4.205509 4.389762 12.885801 2.574299 17 C 5.475758 3.644398 4.510019 12.167588 2.548413 18 C 1.379287 6.026979 7.802453 6.864840 4.411191 19 C 6.842334 5.099735 4.860224 14.184195 3.864220 20 C 6.815264 4.634825 4.968033 13.523819 3.842656 21 C 6.049066 2.199934 1.323607 12.300771 3.533946 22 C 2.314158 6.502237 7.984945 7.766169 4.791659 23 C 7.380635 5.253529 5.111539 14.449648 4.328431 24 C 2.458207 6.738586 8.669488 5.389349 5.515961 25 C 6.440618 1.321883 1.355362 11.802580 4.085072 26 C 3.736027 7.974123 9.820964 4.831789 6.818791 27 C 2.841311 6.461744 8.566161 4.832352 5.546856 28 C 4.873832 8.820821 10.747382 3.509327 7.912042 29 C 4.223912 7.475481 9.609607 3.509796 6.841027 30 C 5.069629 8.599433 10.651902 2.595181 7.922541 31 C 6.470773 9.730408 11.798510 1.159992 9.244024 32 H 3.327948 4.961091 5.978816 10.940131 2.140773 33 H 2.963647 2.720348 4.198895 9.368049 2.164686 34 H 3.990822 3.305017 3.917100 10.997516 2.197727 35 H 2.808419 5.334500 7.110464 9.347175 2.829891 36 H 4.068607 5.512392 6.830588 11.091638 2.771315 37 H 3.274993 6.411618 7.883721 10.194367 3.500352 38 H 3.769298 1.992617 4.082496 9.652519 1.934938 39 H 5.246958 3.539997 4.826450 11.463857 2.713408 40 H 7.577835 5.922564 5.387903 15.027210 4.725760 41 H 7.554753 5.218301 5.569469 13.929826 4.711392 42 H 6.375025 3.227745 2.152824 12.896860 3.924994 43 H 3.356715 7.350347 8.732321 7.730798 5.807813 44 H 7.161837 2.101107 2.150386 12.001209 4.924010 45 H 4.091022 8.430712 10.130986 5.633759 7.126020 46 H 2.472388 5.646728 7.817609 5.650014 4.744204 47 H 5.836499 9.801829 11.668938 3.492053 8.899925 48 H 4.856324 7.560020 9.748389 3.492518 7.154019 11 12 13 14 15 11 C 0.000000 12 C 2.549956 0.000000 13 C 2.526736 2.528202 0.000000 14 C 1.532139 3.910878 3.075531 0.000000 15 C 1.507526 2.900564 3.870907 2.495297 0.000000 16 C 3.166956 3.088385 1.393885 3.837964 4.492054 17 C 3.567060 3.638473 1.394851 3.628296 4.912641 18 C 3.672791 4.411556 5.890148 4.293285 2.217673 19 C 4.447777 4.387824 2.448944 4.861030 5.831799 20 C 4.744621 4.798013 2.438512 4.689417 6.168581 21 C 4.829797 2.528404 3.456450 6.032880 5.414039 22 C 3.915461 4.551055 6.181973 4.770549 2.436319 23 C 5.075491 5.073322 2.792495 5.193677 6.529353 24 C 4.941012 5.523380 7.021054 5.352727 3.585946 25 C 5.612428 3.475154 4.082863 6.531306 6.171737 26 C 6.160059 6.702861 8.326524 6.588521 4.722511 27 C 5.225857 5.710099 7.008867 5.442137 4.126430 28 C 7.353927 7.816492 9.424264 7.674076 5.972486 29 C 6.587242 6.980457 8.277344 6.710020 5.511126 30 C 7.538301 7.938151 9.403711 7.727699 6.302804 31 C 8.919008 9.261781 10.705443 9.041698 7.719912 32 H 1.093371 2.820461 2.635082 2.149383 2.110277 33 H 2.842337 1.091646 3.462446 4.184144 2.624515 34 H 2.746424 1.088996 2.863216 4.224676 3.072381 35 H 2.167543 4.191426 3.541502 1.090541 2.755616 36 H 2.171111 4.245540 2.704413 1.092565 3.447505 37 H 2.163682 4.706010 4.018113 1.092475 2.726272 38 H 3.224461 2.424213 2.713733 3.780695 3.754791 39 H 3.754659 3.880218 2.130407 3.633810 4.938873 40 H 5.160668 5.067991 3.424292 5.641584 6.474480 41 H 5.625686 5.706014 3.422493 5.392183 7.024259 42 H 4.987989 2.864183 3.752807 6.272110 5.569139 43 H 4.950315 5.421667 7.181536 5.813800 3.495958 44 H 6.467569 4.458265 4.880865 7.254619 7.021133 45 H 6.338587 6.920568 8.607331 6.861737 4.845984 46 H 4.582857 5.062942 6.147777 4.727643 3.726406 47 H 8.289257 8.742214 10.415543 8.629958 6.866067 48 H 7.054401 7.379980 8.513136 7.064560 6.144311 16 17 18 19 20 16 C 0.000000 17 C 2.370034 0.000000 18 C 6.630538 6.796715 0.000000 19 C 1.383871 2.783046 7.992288 0.000000 20 C 2.756208 1.390714 8.135571 2.424629 0.000000 21 C 3.512331 4.146608 6.838983 4.231781 4.779716 22 C 6.655526 7.280636 1.367523 8.010951 8.550804 23 C 2.364909 2.384079 8.635270 1.385961 1.384975 24 C 7.900522 7.769781 1.475710 9.254048 9.142617 25 C 4.684577 4.172457 7.311538 5.296087 4.835359 26 C 9.124086 9.134313 2.510019 10.489370 10.501555 27 C 8.073701 7.529204 2.484019 9.380176 8.907323 28 C 10.313370 10.123065 3.780481 11.671346 11.503172 29 C 9.392485 8.694735 3.763646 10.680740 10.061203 30 C 10.434962 9.928181 4.269694 11.759692 11.305413 31 C 11.782697 11.147556 5.704860 13.092409 12.514325 32 H 2.751601 3.851108 4.310077 3.981700 4.821321 33 H 4.138232 4.472327 3.619661 5.461282 5.724291 34 H 2.923659 4.160070 4.698774 4.202627 5.157646 35 H 4.564346 3.834050 4.110108 5.586231 4.990175 36 H 3.375712 3.006517 5.356540 4.162678 3.855301 37 H 4.557360 4.631795 4.321644 5.525825 5.585540 38 H 3.997524 2.872472 4.912984 5.045549 4.186835 39 H 3.350791 1.082976 6.587388 3.865986 2.145379 40 H 2.151580 3.865430 8.647389 1.082439 3.409955 41 H 3.839251 2.163303 8.902048 3.399859 1.083114 42 H 3.413527 4.633203 7.090536 4.060054 5.146683 43 H 7.572809 8.317701 2.212355 8.917971 9.575032 44 H 5.569073 4.711532 8.037447 6.064131 5.265649 45 H 9.262006 9.535396 2.740329 10.627901 10.875483 46 H 7.296754 6.558402 2.673254 8.561064 7.928164 47 H 11.252727 11.158070 4.654795 12.618359 12.535895 48 H 9.717818 8.765448 4.630815 10.952225 10.099604 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793505 8.844259 0.000000 24 C 7.842903 2.537899 9.783398 0.000000 25 C 2.091290 7.715974 5.337829 8.015578 0.000000 26 C 8.968533 3.031575 11.090634 1.400530 9.218758 27 C 7.911823 3.763494 9.721591 1.400278 7.722691 28 C 9.998975 4.411671 12.189177 2.421700 10.037739 29 C 9.059587 4.946487 10.951939 2.422017 8.677907 30 C 10.040943 5.207949 12.127692 2.794169 9.793446 31 C 11.272932 6.619160 13.399388 4.229357 10.874013 32 H 4.832784 4.221101 4.846568 5.693974 5.970529 33 H 3.238945 3.841524 6.110554 4.617375 3.884502 34 H 2.644541 4.519226 5.146407 5.957323 4.136245 35 H 6.343398 4.880661 5.735258 4.918616 6.513522 36 H 6.019955 5.791779 4.337541 6.413354 6.495824 37 H 6.910611 4.657007 5.955698 5.393400 7.551958 38 H 3.704670 5.656163 5.087472 5.588609 3.184519 39 H 4.595886 7.261592 3.369162 7.389775 4.182977 40 H 4.722301 8.516146 2.161390 9.973668 6.026663 41 H 5.584125 9.420618 2.144252 9.811978 5.309156 42 H 1.080326 6.935593 4.875546 8.213577 3.150649 43 H 7.626810 1.079885 9.814504 2.942685 8.520540 44 H 3.135547 8.553048 5.901205 8.605621 1.080410 45 H 9.184194 2.744566 11.344297 2.162200 9.659191 46 H 7.222084 4.025519 8.807314 2.146579 6.913819 47 H 10.899091 5.074820 13.184696 3.404353 11.000253 48 H 9.326984 5.884780 11.093190 3.404987 8.707373 26 27 28 29 30 26 C 0.000000 27 C 2.413652 0.000000 28 C 1.385521 2.788417 0.000000 29 C 2.788802 1.385930 2.426244 0.000000 30 C 2.408162 2.407847 1.399903 1.399339 0.000000 31 C 3.719993 3.720283 2.453955 2.454147 1.435189 32 H 6.803846 6.149319 8.073750 7.527789 8.391044 33 H 5.757464 4.828316 6.832112 6.066903 6.965474 34 H 7.023458 6.362606 8.230729 7.672690 8.517410 35 H 6.212463 4.762265 7.163815 5.942834 7.048838 36 H 7.669862 6.423040 8.738921 7.661724 8.736548 37 H 6.492503 5.654548 7.606931 6.901178 7.786344 38 H 6.948063 5.177755 7.789730 6.254094 7.489346 39 H 8.782811 6.971184 9.663810 8.044049 9.336579 40 H 11.150974 10.207367 12.381684 11.535190 12.558728 41 H 11.193722 9.449247 12.122581 10.524505 11.819414 42 H 9.270881 8.448501 10.383513 9.653882 10.558174 43 H 2.929470 4.299350 4.257907 5.300054 5.282908 44 H 9.812548 8.162195 10.524240 8.998300 10.153077 45 H 1.084262 3.402117 2.131748 3.872901 3.385107 46 H 3.392279 1.083462 3.871824 2.146051 3.393313 47 H 2.146745 3.872363 1.083963 3.408209 2.157629 48 H 3.872860 2.147716 3.408179 1.084066 2.156853 31 32 33 34 35 31 C 0.000000 32 H 9.797732 0.000000 33 H 8.279864 3.311379 0.000000 34 H 9.881717 2.593496 1.778246 0.000000 35 H 8.298180 3.058453 4.283799 4.731111 0.000000 36 H 10.024248 2.492565 4.743943 4.530563 1.775880 37 H 9.105237 2.474384 4.898097 4.856657 1.774416 38 H 8.656357 4.034881 2.572648 3.479093 3.481494 39 H 10.486983 4.307039 4.508512 4.617211 3.520151 40 H 13.918159 4.511721 6.141399 4.678020 6.461732 41 H 12.964766 5.797329 6.571435 6.157453 5.546147 42 H 11.838403 4.756512 3.632057 2.540625 6.742301 43 H 6.622828 5.156426 4.671875 5.293467 5.938768 44 H 11.138465 6.907578 4.774770 5.187912 7.120392 45 H 4.583634 6.828232 6.012080 7.076315 6.644765 46 H 4.597359 5.589812 4.283384 5.827669 3.960645 47 H 2.675811 8.947593 7.746646 9.088724 8.163907 48 H 2.675811 8.059953 6.517695 8.175769 6.188108 36 37 38 39 40 36 H 0.000000 37 H 1.772349 0.000000 38 H 3.980159 4.815697 0.000000 39 H 3.152665 4.691538 2.393642 0.000000 40 H 4.970463 6.179370 6.023012 4.948347 0.000000 41 H 4.520303 6.286929 4.733782 2.493944 4.298064 42 H 6.246002 7.042996 4.522047 5.253978 4.318951 43 H 6.830357 5.623623 6.644642 8.319418 9.355890 44 H 7.183574 8.308104 3.708380 4.557609 6.825632 45 H 7.949790 6.655213 7.499992 9.294536 11.201737 46 H 5.631539 5.100073 4.219233 5.944329 9.440562 47 H 9.706858 8.492907 8.835979 10.724646 13.291436 48 H 7.932127 7.348863 6.309519 8.009308 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041815 0.000000 43 H 10.463817 7.606639 0.000000 44 H 5.539811 4.166569 9.360594 0.000000 45 H 11.637245 9.364643 2.295251 10.334709 0.000000 46 H 8.426116 7.828006 4.765990 7.323252 4.294920 47 H 13.175600 11.237029 4.714670 11.497006 2.454828 48 H 10.460067 10.014847 6.315987 8.904559 4.956929 46 47 48 46 H 0.000000 47 H 4.955775 0.000000 48 H 2.478165 4.303240 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833712 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9251844661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8830679727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000003 0.000013 0.000006 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1268 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606620 A.U. after 5 cycles NFock= 5 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 0.000000637 -0.000003577 -0.000002239 2 9 -0.000000132 -0.000002110 -0.000001688 3 9 0.000002160 0.000002015 0.000001543 4 8 0.000000199 0.000001409 0.000000938 5 7 0.000003986 -0.000003797 0.000000004 6 7 0.000002959 0.000000168 -0.000003559 7 7 0.000002468 0.000000551 0.000003500 8 7 -0.000004295 -0.000001583 0.000005769 9 7 0.000001633 0.000003091 -0.000001795 10 6 0.000000346 0.000001673 -0.000000971 11 6 0.000000523 -0.000002748 -0.000000846 12 6 -0.000001350 0.000000321 0.000003171 13 6 0.000000849 0.000001895 -0.000003320 14 6 0.000000029 0.000000135 -0.000004306 15 6 -0.000002058 -0.000001292 0.000001011 16 6 -0.000004978 -0.000001862 0.000003043 17 6 0.000000631 0.000002001 0.000002361 18 6 -0.000003303 -0.000002471 -0.000003841 19 6 0.000006066 -0.000000039 0.000004702 20 6 -0.000001498 0.000002766 0.000001197 21 6 -0.000000296 0.000002765 0.000004293 22 6 0.000001051 -0.000002821 -0.000001033 23 6 -0.000003951 0.000002454 -0.000004954 24 6 0.000000925 0.000000125 -0.000000148 25 6 -0.000000489 -0.000000754 0.000009382 26 6 0.000001693 -0.000002514 -0.000000391 27 6 0.000000187 0.000001876 -0.000003991 28 6 0.000001088 -0.000002034 0.000001219 29 6 -0.000001765 0.000001894 -0.000001322 30 6 0.000000151 0.000001844 -0.000003266 31 6 -0.000003689 -0.000000839 0.000001770 32 1 0.000000939 -0.000000433 -0.000003037 33 1 0.000000035 -0.000001927 0.000001591 34 1 0.000000918 -0.000002653 0.000000920 35 1 -0.000000183 0.000002254 -0.000002891 36 1 0.000000193 0.000002074 -0.000002640 37 1 -0.000000791 0.000001105 -0.000003951 38 1 -0.000001811 0.000001218 0.000001994 39 1 -0.000000105 0.000003533 0.000000570 40 1 -0.000000900 -0.000001332 -0.000000668 41 1 -0.000000904 0.000004169 0.000000527 42 1 0.000001371 -0.000002512 0.000003446 43 1 0.000000755 -0.000004681 -0.000002316 44 1 0.000000421 0.000001030 0.000006396 45 1 0.000000453 -0.000002886 -0.000003606 46 1 0.000000252 0.000001561 -0.000000030 47 1 0.000000253 -0.000001950 -0.000002263 48 1 -0.000000669 0.000002886 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009382 RMS 0.000002479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003943 RMS 0.000000909 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.27D-09 DEPred=-2.06D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.75D-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 --- 0.00147 0.00325 0.00345 0.00540 0.00717 Eigenvalues --- 0.00759 0.00918 0.01289 0.01335 0.01493 Eigenvalues --- 0.01700 0.01823 0.01840 0.02083 0.02100 Eigenvalues --- 0.02147 0.02152 0.02159 0.02187 0.02191 Eigenvalues --- 0.02199 0.02207 0.02215 0.02216 0.02220 Eigenvalues --- 0.02247 0.02254 0.02277 0.02286 0.02300 Eigenvalues --- 0.02440 0.02465 0.02510 0.02722 0.03833 Eigenvalues --- 0.04824 0.04918 0.05187 0.05514 0.05613 Eigenvalues --- 0.05688 0.05939 0.06149 0.06501 0.06760 Eigenvalues --- 0.07609 0.07826 0.08344 0.09306 0.12782 Eigenvalues --- 0.14636 0.15565 0.15919 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16018 Eigenvalues --- 0.16057 0.16089 0.16272 0.16286 0.17205 Eigenvalues --- 0.17716 0.19238 0.20442 0.21975 0.22293 Eigenvalues --- 0.22709 0.22853 0.23410 0.23858 0.24092 Eigenvalues --- 0.24428 0.24648 0.24736 0.25003 0.25106 Eigenvalues --- 0.25133 0.25252 0.25846 0.26156 0.27119 Eigenvalues --- 0.27722 0.28813 0.29212 0.30112 0.31460 Eigenvalues --- 0.31734 0.32825 0.33653 0.34011 0.34510 Eigenvalues --- 0.34538 0.34659 0.34673 0.34915 0.35087 Eigenvalues --- 0.35465 0.35496 0.35498 0.35596 0.35675 Eigenvalues --- 0.35710 0.35773 0.35994 0.36048 0.36148 Eigenvalues --- 0.36731 0.40009 0.40667 0.41970 0.42639 Eigenvalues --- 0.42937 0.43620 0.44398 0.45602 0.46459 Eigenvalues --- 0.46674 0.46813 0.47624 0.47715 0.47821 Eigenvalues --- 0.48538 0.49315 0.49439 0.49744 0.52629 Eigenvalues --- 0.52897 0.53725 0.55250 0.56734 0.61593 Eigenvalues --- 0.63371 0.66472 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.96906052D-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= 1.47366525D-03 Quartic linear search produced a step of 0.08536. Iteration 1 RMS(Cart)= 0.00010593 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 3.29767 -0.00000 -0.00000 -0.00001 -0.00001 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24195 R3 2.55539 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73939 -0.00000 -0.00000 -0.00000 -0.00001 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45177 0.00000 0.00000 0.00000 0.00000 2.45177 R11 2.60648 -0.00000 -0.00000 -0.00001 -0.00001 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50126 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00001 0.00001 2.94490 R17 2.92717 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63406 0.00000 0.00000 0.00001 0.00001 2.63407 R25 2.63589 -0.00000 -0.00000 -0.00001 -0.00001 2.63588 R26 2.06082 0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61514 -0.00000 -0.00000 -0.00001 -0.00001 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58424 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61909 0.00000 0.00000 0.00001 0.00001 2.61910 R35 2.04551 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64614 0.00000 0.00000 0.00000 0.00001 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04745 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64543 0.00000 0.00000 0.00001 0.00001 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56200 A2 1.87496 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-0.00000 -0.00000 -3.13985 D119 3.13381 -0.00000 -0.00000 -0.00001 -0.00001 3.13380 D120 -0.00493 -0.00000 -0.00000 -0.00001 -0.00001 -0.00494 D121 0.00320 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000596 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-6.146019D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701338 2.596192 2 9 0 -3.549662 -0.999856 1.766540 3 9 0 -6.991888 -0.956830 -1.398909 4 8 0 -0.814845 0.236448 -1.265670 5 7 0 -2.119181 2.019117 0.700629 6 7 0 1.555772 -1.052699 0.249868 7 7 0 -1.848905 2.725734 -0.421649 8 7 0 -3.658724 3.572166 0.623431 9 7 0 8.633140 0.990390 -1.670441 10 6 0 -1.514151 -0.222392 -0.134597 11 6 0 -0.878714 -1.580875 0.288818 12 6 0 -1.367184 0.817508 1.003996 13 6 0 -2.998768 -0.433043 -0.467686 14 6 0 -0.818950 -2.561881 -0.886561 15 6 0 0.489500 -1.408415 0.897816 16 6 0 -3.943035 -0.806109 0.487360 17 6 0 -3.470939 -0.247487 -1.767002 18 6 0 2.659024 -0.984281 1.074839 19 6 0 -5.286138 -0.988408 0.208202 20 6 0 -4.810104 -0.419777 -2.100237 21 6 0 -3.203767 2.529779 1.300463 22 6 0 2.417588 -1.300406 2.383233 23 6 0 -5.695416 -0.787333 -1.100600 24 6 0 3.954072 -0.573989 0.498439 25 6 0 -2.799224 3.644577 -0.422044 26 6 0 5.152266 -0.726637 1.207324 27 6 0 3.990495 -0.016950 -0.785759 28 6 0 6.357693 -0.323922 0.655571 29 6 0 5.190528 0.387267 -1.349080 30 6 0 6.379747 0.236154 -0.627224 31 6 0 7.625944 0.652993 -1.204285 32 1 0 -1.530200 -1.997662 1.061678 33 1 0 -0.313033 1.081594 1.107501 34 1 0 -1.735221 0.429384 1.952584 35 1 0 -0.160330 -2.178888 -1.666827 36 1 0 -1.815105 -2.714673 -1.308491 37 1 0 -0.436388 -3.527096 -0.546700 38 1 0 -1.012693 1.183263 -1.366115 39 1 0 -2.758140 0.033335 -2.532439 40 1 0 -5.983027 -1.274871 0.985351 41 1 0 -5.164028 -0.273300 -3.113360 42 1 0 -3.613134 2.120688 2.212694 43 1 0 3.102508 -1.307232 3.218093 44 1 0 -2.866837 4.390538 -1.200670 45 1 0 5.152782 -1.174325 2.194845 46 1 0 3.064205 0.097236 -1.336063 47 1 0 7.280706 -0.446903 1.210459 48 1 0 5.210179 0.820226 -2.342740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447585 0.000000 3 F 8.755354 4.676627 0.000000 4 O 4.599908 4.266377 6.292656 0.000000 5 N 5.073752 3.506656 6.083387 2.957285 0.000000 6 N 2.560111 5.326213 8.705754 3.094929 4.810876 7 N 5.960648 4.643357 6.400515 2.824570 1.353465 8 N 7.159251 4.714019 5.975922 4.773192 2.188175 9 N 9.348038 12.813843 15.748235 9.486659 11.058602 10 C 3.851068 2.891726 5.669523 1.406730 2.467393 11 C 2.834485 3.107283 6.372499 2.392316 3.829921 12 C 3.663077 2.940662 6.368635 2.407092 1.449619 13 C 5.014796 2.369921 4.133586 2.419611 2.855122 14 C 3.920872 4.115295 6.398738 2.823895 5.019494 15 C 1.745046 4.151678 7.839008 3.014558 4.311853 16 C 5.234222 1.352251 3.588347 3.734383 3.369544 17 C 6.251313 3.613610 3.610504 2.745972 3.613025 18 C 2.534345 6.247117 9.962946 4.363018 5.656119 19 C 6.542555 2.333217 2.343797 4.864672 4.395146 20 C 7.400024 4.108183 2.353820 4.133912 4.586297 21 C 5.942889 3.577036 5.813167 4.189433 1.340485 22 C 1.715564 6.006556 10.146964 5.111266 5.867936 23 C 7.497676 3.587467 1.341103 4.989524 4.889789 24 C 3.981616 7.622038 11.115779 5.148928 6.606776 25 C 7.097836 5.188817 6.301242 4.032965 2.089252 26 C 4.705642 8.724157 12.422798 6.530670 7.789085 27 C 4.968935 8.020867 11.039568 4.835889 6.609317 28 C 6.079626 9.992338 13.521567 7.446509 8.794843 29 C 6.287196 9.382010 12.256440 6.007845 7.765056 30 C 6.759445 10.288391 13.446908 7.222864 8.784870 31 C 8.190483 11.681262 14.707495 8.451284 10.023097 32 H 2.775272 2.360227 6.080120 3.304471 4.075754 33 H 3.334538 3.904168 7.419189 2.568663 2.075251 34 H 3.346075 2.317225 6.386442 3.352831 2.059628 35 H 4.387968 4.966458 6.945171 2.534397 5.202422 36 H 4.787584 3.924934 5.467839 3.116323 5.151485 37 H 3.827548 4.629308 7.092750 3.850248 5.928584 38 H 5.212919 4.584294 6.350736 0.972467 2.488855 39 H 6.458455 4.491683 4.493322 2.328595 3.847640 40 H 6.948957 2.570439 2.608380 5.836205 5.085345 41 H 8.352849 5.191097 2.597619 4.752809 5.391918 42 H 5.822979 3.152915 5.825013 4.845596 2.128039 43 H 2.452454 6.815632 11.105688 6.150832 6.683431 44 H 8.043888 6.190874 6.756455 4.633720 3.130106 45 H 4.439304 8.714724 12.667099 7.041166 8.081597 46 H 4.898184 7.387353 10.111380 3.882185 5.891454 47 H 6.780265 10.858722 14.518118 8.493299 9.731344 48 H 7.108243 9.845491 12.366859 6.148317 8.026143 6 7 8 9 10 6 N 0.000000 7 N 5.130236 0.000000 8 N 6.979964 2.254791 0.000000 9 N 7.612551 10.697858 12.767824 0.000000 10 C 3.203381 2.980924 4.424079 10.334272 0.000000 11 C 2.491428 4.471344 5.864661 10.046167 1.558376 12 C 3.551065 2.430195 3.603349 10.353212 1.548995 13 C 4.652171 3.361871 4.203305 11.780241 1.536037 14 C 3.034535 5.407016 6.926104 10.127936 2.553813 15 C 1.297423 4.929535 6.487622 8.869559 2.546987 16 C 5.509455 4.205425 4.389606 12.885794 2.574303 17 C 5.475761 3.644313 4.509898 12.167596 2.548411 18 C 1.379283 6.027032 7.802495 6.864834 4.411190 19 C 6.842339 5.099621 4.860013 14.184190 3.864218 20 C 6.815275 4.634716 4.967861 13.523835 3.842657 21 C 6.049059 2.199936 1.323605 12.300746 3.533928 22 C 2.314159 6.502318 7.985013 7.766151 4.791675 23 C 7.380645 5.253405 5.111323 14.449655 4.328429 24 C 2.458210 6.738641 8.669538 5.389341 5.515960 25 C 6.440642 1.321884 1.355360 11.802633 4.085033 26 C 3.736015 7.974259 9.821109 4.831790 6.818807 27 C 2.841334 6.461694 8.566103 4.832344 5.546832 28 C 4.873824 8.820945 10.747518 3.509332 7.912054 29 C 4.223930 7.475438 9.609560 3.509788 6.841006 30 C 5.069632 8.599476 10.651948 2.595179 7.922535 31 C 6.470775 9.730444 11.798553 1.159992 9.244018 32 H 3.327944 4.961079 5.978767 10.940128 2.140774 33 H 2.963642 2.720368 4.198919 9.367993 2.164687 34 H 3.990796 3.305016 3.917089 10.997452 2.197728 35 H 2.808385 5.334518 7.110462 9.347162 2.829918 36 H 4.068593 5.512319 6.830490 11.091633 2.771293 37 H 3.275036 6.411609 7.883665 10.194450 3.500352 38 H 3.769342 1.992607 4.082478 9.652560 1.934933 39 H 5.246955 3.539938 4.826375 11.463867 2.713403 40 H 7.577849 5.922454 5.387684 15.027208 4.725765 41 H 7.554766 5.218195 5.569305 13.929852 4.711394 42 H 6.375003 3.227747 2.152818 12.896804 3.924988 43 H 3.356715 7.350444 8.732413 7.730765 5.807834 44 H 7.161869 2.101102 2.150386 12.001299 4.923961 45 H 4.090992 8.430904 10.131198 5.633766 7.126042 46 H 2.472427 5.646575 7.817450 5.650007 4.744157 47 H 5.836487 9.802000 11.669132 3.492059 8.899948 48 H 4.856352 7.559909 9.748271 3.492506 7.153989 11 12 13 14 15 11 C 0.000000 12 C 2.549966 0.000000 13 C 2.526746 2.528199 0.000000 14 C 1.532142 3.910887 3.075552 0.000000 15 C 1.507525 2.900566 3.870913 2.495301 0.000000 16 C 3.166977 3.088374 1.393891 3.838008 4.492062 17 C 3.567065 3.638465 1.394847 3.628311 4.912646 18 C 3.672785 4.411555 5.890150 4.293275 2.217670 19 C 4.447797 4.387803 2.448942 4.861080 5.831807 20 C 4.744635 4.798002 2.438511 4.689449 6.168592 21 C 4.829779 2.528398 3.456398 6.032862 5.414029 22 C 3.915463 4.551083 6.181988 4.770540 2.436320 23 C 5.075510 5.073305 2.792492 5.193723 6.529364 24 C 4.941011 5.523371 7.021058 5.352726 3.585949 25 C 5.612400 3.475147 4.082754 6.531262 6.171747 26 C 6.160041 6.702907 8.326537 6.588467 4.722499 27 C 5.225876 5.710015 7.008859 5.442205 4.126447 28 C 7.353913 7.816521 9.424276 7.674036 5.972478 29 C 6.587260 6.980377 8.277339 6.710083 5.511141 30 C 7.538302 7.938123 9.403713 7.727709 6.302806 31 C 8.919010 9.261745 10.705445 9.041714 7.719913 32 H 1.093370 2.820475 2.635087 2.149385 2.110273 33 H 2.842354 1.091645 3.462443 4.184153 2.624532 34 H 2.746428 1.088996 2.863222 4.224685 3.072365 35 H 2.167543 4.191442 3.541561 1.090541 2.755595 36 H 2.171110 4.245531 2.704413 1.092564 3.447507 37 H 2.163681 4.706020 4.018109 1.092474 2.726298 38 H 3.224471 2.424225 2.713690 3.780689 3.754832 39 H 3.754651 3.880214 2.130403 3.633802 4.938872 40 H 5.160698 5.067978 3.424294 5.641643 6.474497 41 H 5.625699 5.706006 3.422493 5.392212 7.024273 42 H 4.987978 2.864179 3.752788 6.272105 5.569118 43 H 4.950319 5.421706 7.181555 5.813790 3.495959 44 H 6.467533 4.458256 4.880737 7.254559 7.021146 45 H 6.338547 6.920657 8.607343 6.861629 4.845955 46 H 4.582893 5.062793 6.147757 4.727773 3.726433 47 H 8.289237 8.742275 10.415563 8.629892 6.866056 48 H 7.054432 7.379862 8.513127 7.064666 6.144335 16 17 18 19 20 16 C 0.000000 17 C 2.370038 0.000000 18 C 6.630540 6.796718 0.000000 19 C 1.383867 2.783045 7.992289 0.000000 20 C 2.756214 1.390716 8.135579 2.424631 0.000000 21 C 3.512236 4.146556 6.838994 4.231659 4.779640 22 C 6.655539 7.280649 1.367524 8.010962 8.550822 23 C 2.364912 2.384077 8.635276 1.385966 1.384972 24 C 7.900526 7.769789 1.475712 9.254052 9.142630 25 C 4.684435 4.172323 7.311598 5.295895 4.835178 26 C 9.124098 9.134324 2.510017 10.489378 10.501568 27 C 8.073692 7.529209 2.484023 9.380171 8.907338 28 C 10.313380 10.123079 3.780478 11.671354 11.503189 29 C 9.392477 8.694745 3.763646 10.680737 10.061223 30 C 10.434962 9.928193 4.269691 11.759692 11.305431 31 C 11.782696 11.147571 5.704854 13.092409 12.514346 32 H 2.751620 3.851106 4.310071 3.981719 4.821328 33 H 4.138226 4.472315 3.619673 5.461265 5.724277 34 H 2.923656 4.160072 4.698753 4.202620 5.157648 35 H 4.564418 3.834121 4.110058 5.586313 4.990263 36 H 3.375764 3.006497 5.356524 4.162742 3.855312 37 H 4.557370 4.631790 4.321674 5.525839 5.585544 38 H 3.997484 2.872409 4.913045 5.045489 4.186766 39 H 3.350796 1.082977 6.587387 3.865986 2.145383 40 H 2.151581 3.865430 8.647398 1.082440 3.409954 41 H 3.839257 2.163307 8.902059 3.399862 1.083115 42 H 3.413466 4.633191 7.090523 4.059976 5.146656 43 H 7.572826 8.317718 2.212355 8.917986 9.575053 44 H 5.568912 4.711363 8.037522 6.063909 5.265418 45 H 9.262019 9.535399 2.740321 10.627906 10.875485 46 H 7.296733 6.558403 2.673256 8.561051 7.928178 47 H 11.252744 11.158087 4.654794 12.618372 12.535913 48 H 9.717807 8.765461 4.630819 10.952221 10.099629 21 22 23 24 25 21 C 0.000000 22 C 6.887840 0.000000 23 C 4.793396 8.844274 0.000000 24 C 7.842912 2.537895 9.783408 0.000000 25 C 2.091283 7.716059 5.337621 8.015647 0.000000 26 C 8.968623 3.031573 11.090645 1.400531 9.218923 27 C 7.911735 3.763483 9.721599 1.400280 7.722652 28 C 9.999051 4.411662 12.189189 2.421697 10.037897 29 C 9.059504 4.946472 10.951950 2.422016 8.677880 30 C 10.040937 5.207933 12.127703 2.794163 9.793515 31 C 11.272920 6.619141 13.399400 4.229349 10.874079 32 H 4.832759 4.221102 4.846583 5.693973 5.970487 33 H 3.238953 3.841576 6.110535 4.617369 3.884525 34 H 2.644531 4.519232 5.146404 5.957295 4.136233 35 H 6.343411 4.880613 5.735349 4.918575 6.513524 36 H 6.019908 5.791776 4.337588 6.413340 6.495717 37 H 6.910581 4.657020 5.955710 5.393450 7.551916 38 H 3.704666 5.656240 5.087400 5.588672 3.184498 39 H 4.595863 7.261602 3.369162 7.389781 4.182885 40 H 4.722176 8.516165 2.161390 9.973678 6.026470 41 H 5.584059 9.420637 2.144250 9.811996 5.308978 42 H 1.080325 6.935602 4.875489 8.213560 3.150640 43 H 7.626864 1.079885 9.814523 2.942673 8.520648 44 H 3.135540 8.553149 5.900950 8.605713 1.080410 45 H 9.184346 2.744572 11.344299 2.162198 9.659417 46 H 7.221911 4.025504 8.807318 2.146580 6.913671 47 H 10.899215 5.074818 13.184711 3.404352 11.000466 48 H 9.326842 5.884765 11.093204 3.404987 8.707271 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385520 2.788421 0.000000 29 C 2.788807 1.385929 2.426250 0.000000 30 C 2.408162 2.407845 1.399906 1.399340 0.000000 31 C 3.719989 3.720279 2.453954 2.454145 1.435187 32 H 6.803827 6.149335 8.073734 7.527803 8.391042 33 H 5.757530 4.828207 6.832152 6.066800 6.965439 34 H 7.023481 6.362513 8.230734 7.672598 8.517362 35 H 6.212363 4.762311 7.163732 5.942877 7.048816 36 H 7.669803 6.423080 8.738871 7.661760 8.736539 37 H 6.492474 5.654695 7.606926 6.901321 7.786413 38 H 6.948167 5.177761 7.789828 6.254106 7.489402 39 H 8.782819 6.971190 9.663822 8.044061 9.336592 40 H 11.150990 10.207367 12.381698 11.535189 12.558733 41 H 11.193737 9.449272 12.122602 10.524536 11.819440 42 H 9.270936 8.448396 10.383552 9.653779 10.558138 43 H 2.929470 4.299323 4.257893 5.300021 5.282878 44 H 9.812743 8.162175 10.524435 8.998296 10.153180 45 H 1.084262 3.402122 2.131751 3.872906 3.385110 46 H 3.392283 1.083461 3.871828 2.146052 3.393313 47 H 2.146745 3.872368 1.083963 3.408213 2.157631 48 H 3.872866 2.147715 3.408186 1.084066 2.156854 31 32 33 34 35 31 C 0.000000 32 H 9.797731 0.000000 33 H 8.279819 3.311406 0.000000 34 H 9.881662 2.593511 1.778247 0.000000 35 H 8.298166 3.058453 4.283802 4.731121 0.000000 36 H 10.024243 2.492585 4.743931 4.530573 1.775881 37 H 9.105315 2.474363 4.898124 4.856658 1.774418 38 H 8.656409 4.034883 2.572671 3.479101 3.481524 39 H 10.487000 4.307025 4.508499 4.617213 3.520203 40 H 13.918163 4.511753 6.141391 4.678021 6.461819 41 H 12.964798 5.797334 6.571420 6.157457 5.546235 42 H 11.838359 4.756496 3.632057 2.540614 6.742322 43 H 6.622793 5.156432 4.671938 5.293484 5.938715 44 H 11.138569 6.907526 4.774796 5.187900 7.120382 45 H 4.583635 6.828192 6.012206 7.076381 6.644608 46 H 4.597358 5.589840 4.283188 5.827522 3.960778 47 H 2.675808 8.947572 7.746726 9.088761 8.163795 48 H 2.675811 8.059979 6.517542 8.175644 6.188207 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980087 4.815709 0.000000 39 H 3.152604 4.691520 2.393582 0.000000 40 H 4.970545 6.179393 6.022959 4.948348 0.000000 41 H 4.520304 6.286932 4.733712 2.493951 4.298062 42 H 6.245988 7.042970 4.522050 5.253984 4.318864 43 H 6.830356 5.623632 6.644727 8.319431 9.355914 44 H 7.183438 8.308049 3.708346 4.557482 6.825407 45 H 7.949685 6.655105 7.500116 9.294533 11.201751 46 H 5.631630 5.100297 4.219177 5.944333 9.440553 47 H 9.706784 8.492863 8.836098 10.724660 13.291456 48 H 7.932200 7.349061 6.309495 8.009325 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041796 0.000000 43 H 10.463839 7.606662 0.000000 44 H 5.539571 4.166561 9.360722 0.000000 45 H 11.637245 9.364760 2.295284 10.334966 0.000000 46 H 8.426144 7.827828 4.765956 7.323116 4.294920 47 H 13.175620 11.237114 4.714668 11.497260 2.454835 48 H 10.460107 10.014691 6.315949 8.904473 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627182 0.0596613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290922332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869754111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000009 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 5 cycles NFock= 5 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 0.000001753 -0.000004291 -0.000001227 2 9 0.000000545 -0.000002222 -0.000000656 3 9 0.000000742 0.000001983 0.000000875 4 8 0.000000486 0.000000881 0.000001389 5 7 0.000003029 -0.000001120 0.000002732 6 7 0.000000806 0.000000628 -0.000003464 7 7 -0.000001213 0.000000846 0.000005853 8 7 -0.000001022 0.000000828 0.000006445 9 7 0.000001523 0.000002366 -0.000001182 10 6 -0.000000130 0.000001124 -0.000001629 11 6 -0.000000451 -0.000000576 -0.000001733 12 6 -0.000000117 -0.000001249 0.000003259 13 6 0.000000373 0.000000390 0.000001418 14 6 -0.000000015 0.000001579 -0.000002412 15 6 -0.000000605 -0.000001383 -0.000002098 16 6 -0.000001908 -0.000000983 -0.000001043 17 6 -0.000000187 0.000001659 0.000000775 18 6 0.000000414 -0.000002941 -0.000002223 19 6 0.000002352 -0.000000242 0.000001794 20 6 -0.000000549 0.000003198 0.000000653 21 6 -0.000000591 -0.000001665 0.000003801 22 6 -0.000000579 -0.000002268 -0.000002270 23 6 -0.000002311 0.000001648 -0.000001117 24 6 -0.000000595 -0.000000129 -0.000001527 25 6 0.000000385 0.000000449 0.000003890 26 6 -0.000000044 -0.000002498 -0.000000986 27 6 0.000000003 0.000000358 -0.000000138 28 6 0.000002027 -0.000000708 -0.000001664 29 6 -0.000000758 0.000002358 -0.000002017 30 6 0.000000088 0.000000249 -0.000000506 31 6 -0.000002834 0.000000743 0.000000090 32 1 -0.000000142 -0.000000829 -0.000002700 33 1 0.000000118 -0.000001726 0.000001503 34 1 0.000001099 -0.000002738 0.000001224 35 1 -0.000000232 0.000002196 -0.000003178 36 1 -0.000000140 0.000001894 -0.000002881 37 1 -0.000000294 0.000000784 -0.000004153 38 1 -0.000000788 0.000001224 0.000001994 39 1 -0.000000880 0.000003423 0.000000580 40 1 -0.000000269 -0.000001111 -0.000000474 41 1 -0.000000567 0.000004191 0.000000808 42 1 0.000001388 -0.000003431 0.000003533 43 1 0.000000270 -0.000004373 -0.000002058 44 1 -0.000000011 0.000001674 0.000006563 45 1 0.000000615 -0.000002688 -0.000003336 46 1 -0.000000303 0.000001670 -0.000000462 47 1 0.000000017 -0.000001821 -0.000002311 48 1 -0.000000495 0.000002652 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002002 RMS 0.000000480 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.29D-10 DEPred=-6.15D-10 R= 8.61D-01 Trust test= 8.61D-01 RLast= 3.78D-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 --- 0.00164 0.00318 0.00363 0.00543 0.00690 Eigenvalues --- 0.00757 0.00925 0.01209 0.01331 0.01499 Eigenvalues --- 0.01672 0.01822 0.01869 0.02087 0.02100 Eigenvalues --- 0.02152 0.02158 0.02186 0.02190 0.02194 Eigenvalues --- 0.02204 0.02212 0.02215 0.02219 0.02235 Eigenvalues --- 0.02247 0.02257 0.02279 0.02289 0.02299 Eigenvalues --- 0.02451 0.02481 0.02512 0.02729 0.03848 Eigenvalues --- 0.04913 0.05114 0.05237 0.05540 0.05613 Eigenvalues --- 0.05686 0.05938 0.06147 0.06510 0.06798 Eigenvalues --- 0.07607 0.08080 0.08484 0.09306 0.12774 Eigenvalues --- 0.14692 0.15469 0.15921 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16016 0.16021 Eigenvalues --- 0.16047 0.16102 0.16205 0.16342 0.17151 Eigenvalues --- 0.17755 0.19171 0.20761 0.22013 0.22215 Eigenvalues --- 0.22777 0.23030 0.23329 0.23862 0.24062 Eigenvalues --- 0.24275 0.24577 0.24735 0.24986 0.25067 Eigenvalues --- 0.25142 0.25215 0.25858 0.26376 0.27357 Eigenvalues --- 0.27653 0.28852 0.29212 0.30603 0.31435 Eigenvalues --- 0.31831 0.33113 0.33525 0.33734 0.34510 Eigenvalues --- 0.34543 0.34600 0.34683 0.34877 0.35118 Eigenvalues --- 0.35463 0.35491 0.35506 0.35569 0.35647 Eigenvalues --- 0.35725 0.35823 0.35992 0.36068 0.36124 Eigenvalues --- 0.36368 0.40354 0.40393 0.41972 0.42653 Eigenvalues --- 0.43214 0.43614 0.44110 0.45596 0.46108 Eigenvalues --- 0.46698 0.46813 0.47593 0.47701 0.47766 Eigenvalues --- 0.48169 0.48917 0.49539 0.49975 0.52387 Eigenvalues --- 0.52807 0.53746 0.55011 0.56388 0.61069 Eigenvalues --- 0.63863 0.65118 1.29185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.85016594D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88879 0.11121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24195 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45177 0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56200 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87495 -0.00000 0.00000 -0.00001 -0.00000 1.87494 A3 2.09751 0.00000 -0.00000 0.00001 0.00001 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79124 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92498 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92108 0.00000 0.00000 0.00001 0.00001 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 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0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00001 -0.00001 2.14145 A56 2.21416 0.00000 0.00000 0.00000 0.00000 2.21416 A57 1.92095 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25126 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08397 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12091 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 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0.00001 0.00001 -0.00075 D25 3.13553 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00001 0.00001 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00842 -0.00000 -0.00000 -0.00001 -0.00001 -0.00844 D29 3.13860 0.00000 -0.00000 0.00000 0.00000 3.13860 D30 -0.92113 0.00000 -0.00000 0.00000 -0.00000 -0.92113 D31 1.25055 -0.00000 -0.00000 -0.00000 -0.00000 1.25055 D32 -2.98698 0.00000 -0.00000 -0.00000 -0.00000 -2.98698 D33 -2.99194 0.00000 -0.00000 0.00000 0.00000 -2.99194 D34 -0.82026 0.00000 -0.00000 0.00000 -0.00000 -0.82026 D35 1.22539 0.00000 -0.00000 0.00000 0.00000 1.22539 D36 1.17490 -0.00000 -0.00000 -0.00000 -0.00000 1.17490 D37 -2.93661 -0.00000 -0.00000 -0.00000 -0.00001 -2.93661 D38 -0.89095 -0.00000 -0.00000 -0.00000 -0.00000 -0.89096 D39 1.23015 0.00000 -0.00000 0.00001 0.00001 1.23016 D40 -0.85400 0.00000 -0.00000 0.00001 0.00001 -0.85399 D41 -2.96120 0.00000 -0.00000 0.00002 0.00002 -2.96118 D42 -2.99823 -0.00000 -0.00000 0.00001 0.00000 -2.99823 D43 1.20080 -0.00000 -0.00000 0.00001 0.00000 1.20081 D44 -0.90640 0.00000 -0.00000 0.00001 0.00001 -0.90639 D45 -0.88803 -0.00000 -0.00000 0.00001 0.00000 -0.88802 D46 -2.97218 -0.00000 -0.00000 0.00001 0.00000 -2.97217 D47 1.20381 -0.00000 -0.00000 0.00001 0.00001 1.20382 D48 -3.07152 -0.00000 -0.00000 0.00001 0.00001 -3.07151 D49 0.06361 -0.00000 -0.00000 0.00002 0.00002 0.06363 D50 1.14879 -0.00000 -0.00000 0.00002 0.00002 1.14881 D51 -1.99926 0.00000 -0.00000 0.00002 0.00002 -1.99923 D52 -0.96991 0.00000 -0.00000 0.00002 0.00002 -0.96989 D53 2.16523 0.00000 0.00000 0.00003 0.00003 2.16525 D54 1.11855 -0.00000 -0.00001 0.00002 0.00001 1.11857 D55 -0.98382 -0.00000 -0.00001 0.00002 0.00001 -0.98381 D56 -3.07151 0.00000 -0.00001 0.00002 0.00001 -3.07150 D57 -1.07253 0.00000 -0.00001 0.00002 0.00001 -1.07251 D58 3.10828 0.00000 -0.00001 0.00002 0.00001 3.10830 D59 1.02059 0.00000 -0.00001 0.00002 0.00002 1.02061 D60 -3.12414 -0.00000 -0.00001 0.00002 0.00001 -3.12413 D61 1.05667 -0.00000 -0.00001 0.00002 0.00001 1.05668 D62 -1.03102 -0.00000 -0.00001 0.00002 0.00001 -1.03101 D63 1.93001 -0.00000 -0.00000 -0.00001 -0.00001 1.93000 D64 -1.22225 -0.00000 -0.00000 -0.00001 -0.00001 -1.22225 D65 -2.17096 0.00000 -0.00000 -0.00001 -0.00001 -2.17097 D66 0.95997 0.00000 -0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 0.00000 -0.00000 -0.00000 -0.00001 -0.10475 D68 3.02619 0.00000 -0.00000 -0.00000 -0.00000 3.02618 D69 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13087 0.00000 0.00000 0.00000 0.00000 3.13087 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D72 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00000 -0.00000 -0.00000 -3.13278 D74 0.01625 -0.00000 -0.00000 -0.00000 -0.00000 0.01625 D75 0.00276 0.00000 0.00000 0.00001 0.00001 0.00276 D76 -3.13140 0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00047 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00300 0.00000 0.00000 0.00002 0.00002 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00410 -0.00000 0.00000 -0.00001 -0.00001 0.00409 D89 -2.92627 -0.00000 -0.00002 -0.00004 -0.00005 -2.92632 D90 0.21696 -0.00000 -0.00002 -0.00005 -0.00006 0.21690 D91 0.22999 0.00000 -0.00002 -0.00003 -0.00004 0.22995 D92 -2.90996 -0.00000 -0.00002 -0.00003 -0.00005 -2.91001 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 -0.00001 -0.00001 -3.13065 D102 0.02404 -0.00000 -0.00000 -0.00001 -0.00001 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 -0.00000 0.00000 -0.00000 -3.11918 D105 3.13281 0.00000 0.00000 0.00001 0.00001 3.13282 D106 -0.00622 0.00000 0.00000 0.00001 0.00001 -0.00622 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14123 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.612029D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701335 2.596189 2 9 0 -3.549684 -0.999831 1.766533 3 9 0 -6.991875 -0.956838 -1.398953 4 8 0 -0.814836 0.236461 -1.265657 5 7 0 -2.119177 2.019117 0.700668 6 7 0 1.555770 -1.052700 0.249862 7 7 0 -1.848913 2.725752 -0.421601 8 7 0 -3.658730 3.572162 0.623500 9 7 0 8.633139 0.990354 -1.670466 10 6 0 -1.514150 -0.222385 -0.134592 11 6 0 -0.878716 -1.580871 0.288812 12 6 0 -1.367180 0.817503 1.004014 13 6 0 -2.998766 -0.433035 -0.467692 14 6 0 -0.818946 -2.561868 -0.886573 15 6 0 0.489498 -1.408415 0.897811 16 6 0 -3.943044 -0.806095 0.487347 17 6 0 -3.470923 -0.247496 -1.767015 18 6 0 2.659020 -0.984277 1.074835 19 6 0 -5.286142 -0.988397 0.208176 20 6 0 -4.810085 -0.419787 -2.100263 21 6 0 -3.203764 2.529765 1.300513 22 6 0 2.417579 -1.300384 2.383233 23 6 0 -5.695408 -0.787334 -1.100633 24 6 0 3.954069 -0.573986 0.498436 25 6 0 -2.799241 3.644586 -0.421984 26 6 0 5.152256 -0.726569 1.207347 27 6 0 3.990500 -0.017021 -0.785795 28 6 0 6.357684 -0.323863 0.655589 29 6 0 5.190532 0.387187 -1.349122 30 6 0 6.379743 0.236139 -0.627239 31 6 0 7.625940 0.652967 -1.204306 32 1 0 -1.530205 -1.997660 1.061667 33 1 0 -0.313028 1.081585 1.107517 34 1 0 -1.735209 0.429365 1.952600 35 1 0 -0.160313 -2.178877 -1.666830 36 1 0 -1.815098 -2.714648 -1.308515 37 1 0 -0.436398 -3.527088 -0.546711 38 1 0 -1.012703 1.183271 -1.366107 39 1 0 -2.758116 0.033318 -2.532449 40 1 0 -5.983042 -1.274854 0.985318 41 1 0 -5.163996 -0.273322 -3.113393 42 1 0 -3.613119 2.120658 2.212741 43 1 0 3.102493 -1.307200 3.218097 44 1 0 -2.866861 4.390556 -1.200600 45 1 0 5.152768 -1.174200 2.194894 46 1 0 3.064215 0.097114 -1.336119 47 1 0 7.280691 -0.446794 1.210496 48 1 0 5.210190 0.820086 -2.342808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599895 4.266379 6.292657 0.000000 5 N 5.073729 3.506631 6.083412 2.957297 0.000000 6 N 2.560114 5.326232 8.705746 3.094917 4.810876 7 N 5.960636 4.643331 6.400527 2.824591 1.353464 8 N 7.159228 4.713972 5.975952 4.773211 2.188179 9 N 9.348038 12.813858 15.748216 9.486646 11.058613 10 C 3.851062 2.891729 5.669524 1.406729 2.467398 11 C 2.834486 3.107304 6.372494 2.392311 3.829920 12 C 3.663057 2.940656 6.368652 2.407094 1.449619 13 C 5.014795 2.369921 4.133587 2.419612 2.855135 14 C 3.920875 4.115320 6.398727 2.823892 5.019498 15 C 1.745047 4.151700 7.839005 3.014548 4.311847 16 C 5.234233 1.352251 3.588345 3.734385 3.369543 17 C 6.251304 3.613609 3.610504 2.745974 3.613061 18 C 2.534346 6.247135 9.962939 4.363002 5.656107 19 C 6.542565 2.333216 2.343797 4.864673 4.395152 20 C 7.400019 4.108184 2.353820 4.133913 4.586334 21 C 5.942862 3.576993 5.813200 4.189445 1.340486 22 C 1.715563 6.006570 10.146959 5.111243 5.867901 23 C 7.497681 3.587468 1.341102 4.989526 4.889814 24 C 3.981617 7.622055 11.115771 5.148913 6.606769 25 C 7.097821 5.188774 6.301249 4.032984 2.089254 26 C 4.705641 8.724169 12.422791 6.530649 7.789047 27 C 4.968938 8.020889 11.039555 4.835884 6.609356 28 C 6.079627 9.992350 13.521558 7.446489 8.794815 29 C 6.287199 9.382031 12.256424 6.007839 7.765094 30 C 6.759446 10.288406 13.446892 7.222849 8.784873 31 C 8.190483 11.681276 14.707477 8.451269 10.023104 32 H 2.775279 2.360253 6.080115 3.304465 4.075747 33 H 3.334517 3.904169 7.419202 2.568658 2.075251 34 H 3.346046 2.317227 6.386470 3.352832 2.059630 35 H 4.387962 4.966485 6.945169 2.534403 5.202437 36 H 4.787590 3.924959 5.467824 3.116313 5.151486 37 H 3.827555 4.629328 7.092727 3.850247 5.928583 38 H 5.212916 4.584282 6.350720 0.972467 2.488872 39 H 6.458441 4.491683 4.493321 2.328597 3.847686 40 H 6.948977 2.570441 2.608376 5.836207 5.085344 41 H 8.352840 5.191098 2.597622 4.752809 5.391963 42 H 5.822940 3.152867 5.825058 4.845600 2.128036 43 H 2.452450 6.815642 11.105682 6.150806 6.683388 44 H 8.043875 6.190831 6.756456 4.633739 3.130108 45 H 4.439303 8.714733 12.667097 7.041142 8.081533 46 H 4.898187 7.387381 10.111366 3.882193 5.891533 47 H 6.780265 10.858731 14.518109 8.493276 9.731298 48 H 7.108247 9.845515 12.366839 6.148318 8.026210 6 7 8 9 10 6 N 0.000000 7 N 5.130247 0.000000 8 N 6.979969 2.254791 0.000000 9 N 7.612547 10.697882 12.767852 0.000000 10 C 3.203379 2.980932 4.424083 10.334268 0.000000 11 C 2.491426 4.471350 5.864661 10.046161 1.558375 12 C 3.551063 2.430198 3.603351 10.353217 1.548997 13 C 4.652168 3.361878 4.203315 11.780234 1.536038 14 C 3.034526 5.407028 6.926111 10.127915 2.553813 15 C 1.297424 4.929539 6.487618 8.869556 2.546984 16 C 5.509462 4.205415 4.389590 12.885797 2.574307 17 C 5.475746 3.644346 4.509946 12.167576 2.548411 18 C 1.379283 6.027031 7.802487 6.864833 4.411183 19 C 6.842342 5.099614 4.860006 14.184186 3.864220 20 C 6.815261 4.634745 4.967913 13.523812 3.842658 21 C 6.049057 2.199934 1.323606 12.300763 3.533929 22 C 2.314160 6.502294 7.984979 7.766153 4.791661 23 C 7.380640 5.253416 5.111349 14.449641 4.328432 24 C 2.458210 6.738645 8.669538 5.389340 5.515955 25 C 6.440652 1.321884 1.355361 11.802667 4.085036 26 C 3.736021 7.974232 9.821072 4.831788 6.818795 27 C 2.841325 6.461748 8.566158 4.832343 5.546838 28 C 4.873827 8.820926 10.747493 3.509329 7.912044 29 C 4.223922 7.475491 9.609618 3.509788 6.841010 30 C 5.069628 8.599491 10.651965 2.595179 7.922531 31 C 6.470770 9.730463 11.798575 1.159993 9.244013 32 H 3.327946 4.961077 5.978756 10.940125 2.140770 33 H 2.963639 2.720374 4.198925 9.367999 2.164686 34 H 3.990788 3.305020 3.917092 10.997452 2.197731 35 H 2.808367 5.334543 7.110484 9.347129 2.829927 36 H 4.068582 5.512324 6.830493 11.091604 2.771288 37 H 3.275036 6.411620 7.883665 10.194440 3.500351 38 H 3.769348 1.992633 4.082498 9.652570 1.934928 39 H 5.246933 3.539990 4.826441 11.463840 2.713402 40 H 7.577859 5.922440 5.387662 15.027212 4.725769 41 H 7.554745 5.218234 5.569375 13.929818 4.711393 42 H 6.374992 3.227743 2.152820 12.896810 3.924984 43 H 3.356716 7.350411 8.732368 7.730772 5.807817 44 H 7.161881 2.101102 2.150388 12.001339 4.923964 45 H 4.091003 8.430849 10.131127 5.633762 7.126026 46 H 2.472411 5.646673 7.817548 5.650006 4.744172 47 H 5.836493 9.801962 11.669083 3.492055 8.899935 48 H 4.856341 7.559996 9.748366 3.492508 7.153999 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526744 2.528208 0.000000 14 C 1.532141 3.910886 3.075549 0.000000 15 C 1.507525 2.900559 3.870911 2.495297 0.000000 16 C 3.166986 3.088380 1.393892 3.838018 4.492071 17 C 3.567051 3.638483 1.394847 3.628289 4.912634 18 C 3.672783 4.411544 5.890144 4.293269 2.217669 19 C 4.447801 4.387812 2.448942 4.861083 5.831812 20 C 4.744624 4.798022 2.438512 4.689429 6.168583 21 C 4.829774 2.528397 3.456408 6.032862 5.414020 22 C 3.915461 4.551054 6.181978 4.770542 2.436318 23 C 5.075508 5.073322 2.792493 5.193715 6.529363 24 C 4.941009 5.523364 7.021053 5.352719 3.585948 25 C 5.612401 3.475150 4.082755 6.531269 6.171749 26 C 6.160046 6.702877 8.326528 6.588480 4.722503 27 C 5.225866 5.710043 7.008858 5.442166 4.126442 28 C 7.353916 7.816498 9.424268 7.674043 5.972481 29 C 6.587249 6.980402 8.277336 6.710045 5.511136 30 C 7.538296 7.938123 9.403706 7.727692 6.302803 31 C 8.919003 9.261748 10.705437 9.041693 7.719909 32 H 1.093369 2.820469 2.635082 2.149386 2.110275 33 H 2.842350 1.091645 3.462448 4.184148 2.624524 34 H 2.746420 1.088996 2.863236 4.224680 3.072351 35 H 2.167545 4.191448 3.541569 1.090541 2.755586 36 H 2.171109 4.245528 2.704406 1.092563 3.447504 37 H 2.163679 4.706015 4.018101 1.092474 2.726299 38 H 3.224468 2.424235 2.713677 3.780683 3.754833 39 H 3.754632 3.880234 2.130404 3.633769 4.938854 40 H 5.160709 5.067987 3.424296 5.641655 6.474510 41 H 5.625683 5.706028 3.422494 5.392183 7.024258 42 H 4.987964 2.864171 3.752799 6.272097 5.569099 43 H 4.950317 5.421670 7.181543 5.813793 3.495957 44 H 6.467535 4.458259 4.880736 7.254569 7.021149 45 H 6.338559 6.920607 8.607334 6.861664 4.845964 46 H 4.582875 5.062850 6.147761 4.727707 3.726423 47 H 8.289243 8.742240 10.415552 8.629910 6.866060 48 H 7.054417 7.379907 8.513127 7.064610 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370038 0.000000 18 C 6.630546 6.796702 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756215 1.390717 8.135566 2.424632 0.000000 21 C 3.512227 4.146598 6.838981 4.231662 4.779686 22 C 6.655542 7.280631 1.367524 8.010963 8.550808 23 C 2.364912 2.384077 8.635271 1.385967 1.384972 24 C 7.900531 7.769773 1.475712 9.254053 9.142615 25 C 4.684413 4.172357 7.311597 5.295876 4.835208 26 C 9.124101 9.134307 2.510020 10.489378 10.501554 27 C 8.073701 7.529193 2.484022 9.380173 8.907320 28 C 10.313382 10.123061 3.780480 11.671353 11.503173 29 C 9.392484 8.694726 3.763646 10.680736 10.061201 30 C 10.434965 9.928173 4.269690 11.759689 11.305410 31 C 11.782697 11.147549 5.704853 13.092405 12.514322 32 H 2.751629 3.851091 4.310073 3.981724 4.821317 33 H 4.138232 4.472325 3.619658 5.461273 5.724290 34 H 2.923673 4.160094 4.698735 4.202641 5.157676 35 H 4.564435 3.834112 4.110041 5.586324 4.990255 36 H 3.375774 3.006463 5.356516 4.162745 3.855282 37 H 4.557373 4.631761 4.321680 5.525833 5.585515 38 H 3.997470 2.872398 4.913045 5.045473 4.186752 39 H 3.350796 1.082977 6.587364 3.865985 2.145382 40 H 2.151581 3.865429 8.647410 1.082440 3.409953 41 H 3.839258 2.163307 8.902039 3.399864 1.083115 42 H 3.413461 4.633231 7.090500 4.059989 5.146707 43 H 7.572826 8.317699 2.212356 8.917986 9.575038 44 H 5.568888 4.711395 8.037524 6.063885 5.265445 45 H 9.262020 9.535384 2.740325 10.627908 10.875475 46 H 7.296746 6.558389 2.673254 8.561054 7.928159 47 H 11.252745 11.158069 4.654797 12.618370 12.535897 48 H 9.717815 8.765443 4.630818 10.952220 10.099605 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793426 8.844269 0.000000 24 C 7.842906 2.537896 9.783401 0.000000 25 C 2.091282 7.716034 5.337626 8.015655 0.000000 26 C 8.968582 3.031572 11.090639 1.400532 9.218895 27 C 7.911778 3.763488 9.721590 1.400281 7.722714 28 C 9.999020 4.411663 12.189181 2.421698 10.037880 29 C 9.059548 4.946477 10.951937 2.422016 8.677944 30 C 10.040944 5.207935 12.127690 2.794162 9.793539 31 C 11.272932 6.619142 13.399385 4.229347 10.874108 32 H 4.832745 4.221106 4.846581 5.693975 5.970478 33 H 3.238955 3.841541 6.110548 4.617360 3.884534 34 H 2.644532 4.519196 5.146432 5.957281 4.136237 35 H 6.343424 4.880604 5.735351 4.918556 6.513548 36 H 6.019907 5.791779 4.337575 6.413329 6.495716 37 H 6.910573 4.657035 5.955692 5.393454 7.551920 38 H 3.704680 5.656229 5.087385 5.588676 3.184518 39 H 4.595916 7.261578 3.369161 7.389757 4.182942 40 H 4.722167 8.516177 2.161389 9.973688 6.026440 41 H 5.584118 9.420618 2.144250 9.811973 5.309025 42 H 1.080325 6.935554 4.875530 8.213543 3.150640 43 H 7.626815 1.079885 9.814518 2.942676 8.520613 44 H 3.135540 8.553126 5.900950 8.605724 1.080410 45 H 9.184275 2.744568 11.344297 2.162199 9.659358 46 H 7.221993 4.025508 8.807309 2.146580 6.913778 47 H 10.899165 5.074818 13.184704 3.404353 11.000428 48 H 9.326919 5.884771 11.093190 3.404988 8.707373 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453952 2.454144 1.435186 32 H 6.803836 6.149328 8.073741 7.527796 8.391040 33 H 5.757493 4.828242 6.832124 6.066831 6.965440 34 H 7.023444 6.362532 8.230706 7.672617 8.517357 35 H 6.212365 4.762257 7.163727 5.942825 7.048786 36 H 7.669813 6.423036 8.738874 7.661715 8.736515 37 H 6.492510 5.654658 7.606953 6.901287 7.786408 38 H 6.948157 5.177790 7.789821 6.254132 7.489409 39 H 8.782795 6.971166 9.663797 8.044035 9.336565 40 H 11.150999 10.207376 12.381706 11.535196 12.558739 41 H 11.193717 9.449243 12.122578 10.524504 11.819409 42 H 9.270886 8.448427 10.383512 9.653811 10.558135 43 H 2.929467 4.299334 4.257894 5.300033 5.282885 44 H 9.812717 8.162242 10.524420 8.998367 10.153207 45 H 1.084261 3.402122 2.131749 3.872906 3.385108 46 H 3.392284 1.083461 3.871829 2.146051 3.393312 47 H 2.146746 3.872369 1.083963 3.408215 2.157632 48 H 3.872867 2.147715 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279822 3.311401 0.000000 34 H 9.881659 2.593500 1.778245 0.000000 35 H 8.298133 3.058454 4.283799 4.731121 0.000000 36 H 10.024215 2.492588 4.743923 4.530571 1.775881 37 H 9.105306 2.474357 4.898118 4.856644 1.774419 38 H 8.656417 4.034876 2.572684 3.479110 3.481529 39 H 10.486971 4.307006 4.508511 4.617235 3.520183 40 H 13.918166 4.511767 6.141400 4.678043 6.461836 41 H 12.964764 5.797319 6.571434 6.157486 5.546218 42 H 11.838361 4.756474 3.632051 2.540608 6.742325 43 H 6.622799 5.156435 4.671898 5.293440 5.938707 44 H 11.138602 6.907518 4.774804 5.187903 7.120409 45 H 4.583631 6.828208 6.012144 7.076324 6.644631 46 H 4.597356 5.589826 4.283260 5.827568 3.960693 47 H 2.675806 8.947582 7.746684 9.088720 8.163801 48 H 2.675811 8.059967 6.517596 8.175682 6.188136 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980067 4.815706 0.000000 39 H 3.152557 4.691484 2.393577 0.000000 40 H 4.970557 6.179396 6.022944 4.948347 0.000000 41 H 4.520263 6.286894 4.733699 2.493949 4.298062 42 H 6.245983 7.042952 4.522059 5.254031 4.318866 43 H 6.830360 5.623650 6.644714 8.319406 9.355924 44 H 7.183437 8.308057 3.708364 4.557540 6.825371 45 H 7.949717 6.655168 7.500096 9.294512 11.201763 46 H 5.631559 5.100225 4.219230 5.944310 9.440563 47 H 9.706799 8.492906 8.836084 10.724635 13.291464 48 H 7.932136 7.349003 6.309536 8.009299 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041859 0.000000 43 H 10.463820 7.606603 0.000000 44 H 5.539617 4.166562 9.360689 0.000000 45 H 11.637230 9.364678 2.295269 10.334908 0.000000 46 H 8.426113 7.827895 4.765968 7.323229 4.294921 47 H 13.175596 11.237055 4.714668 11.497223 2.454834 48 H 10.460071 10.014754 6.315964 8.904585 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288522540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867354260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 263 161. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000001066 -0.000002990 -0.000001795 2 9 0.000000689 -0.000002300 -0.000000310 3 9 0.000000009 0.000002066 0.000000598 4 8 -0.000000379 0.000002254 0.000001178 5 7 0.000000904 0.000000041 0.000002818 6 7 -0.000000130 -0.000000424 -0.000002151 7 7 -0.000000753 -0.000000467 0.000003537 8 7 -0.000001055 -0.000001288 0.000005525 9 7 0.000000262 0.000001993 -0.000000657 10 6 -0.000000209 0.000000491 -0.000000590 11 6 -0.000000112 -0.000000639 -0.000001923 12 6 0.000000111 -0.000001540 0.000001787 13 6 0.000000344 0.000000736 0.000001455 14 6 -0.000000252 0.000001440 -0.000002534 15 6 -0.000000091 -0.000001636 -0.000002340 16 6 -0.000000341 -0.000000462 -0.000000938 17 6 -0.000000280 0.000002234 0.000000568 18 6 0.000000813 -0.000000947 -0.000001308 19 6 0.000000431 -0.000000190 0.000000281 20 6 -0.000000551 0.000002935 0.000000606 21 6 -0.000000134 -0.000001246 0.000004701 22 6 0.000000259 -0.000003727 -0.000002590 23 6 -0.000000930 0.000001330 0.000000213 24 6 -0.000000217 -0.000000761 -0.000001733 25 6 0.000001905 0.000001033 0.000006044 26 6 -0.000000386 -0.000001971 -0.000001839 27 6 -0.000000111 0.000000435 0.000000121 28 6 0.000001046 -0.000000651 -0.000002438 29 6 -0.000000153 0.000001951 -0.000001161 30 6 -0.000000117 0.000000251 -0.000000359 31 6 -0.000000968 0.000001330 -0.000000779 32 1 -0.000000090 -0.000001419 -0.000002192 33 1 0.000000248 -0.000001526 0.000001390 34 1 0.000000659 -0.000002473 0.000001148 35 1 -0.000000432 0.000002147 -0.000002821 36 1 -0.000000359 0.000001680 -0.000003113 37 1 -0.000000162 0.000000651 -0.000004360 38 1 -0.000000281 0.000001558 0.000001811 39 1 -0.000000789 0.000003423 0.000000645 40 1 0.000000110 -0.000001099 -0.000000326 41 1 -0.000000550 0.000004210 0.000000954 42 1 0.000000836 -0.000003204 0.000003785 43 1 0.000000564 -0.000004500 -0.000002245 44 1 -0.000000179 0.000001544 0.000006585 45 1 0.000000495 -0.000003000 -0.000002743 46 1 -0.000000418 0.000001735 -0.000000485 47 1 0.000000125 -0.000001824 -0.000002256 48 1 -0.000000445 0.000002819 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006585 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000926 RMS 0.000000224 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.02D-10 DEPred=-1.61D-10 R= 6.32D-01 Trust test= 6.32D-01 RLast= 1.47D-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 --- 0.00181 0.00317 0.00363 0.00538 0.00597 Eigenvalues --- 0.00755 0.00926 0.01164 0.01340 0.01506 Eigenvalues --- 0.01656 0.01815 0.01899 0.02089 0.02100 Eigenvalues --- 0.02152 0.02159 0.02178 0.02190 0.02196 Eigenvalues --- 0.02207 0.02213 0.02216 0.02219 0.02247 Eigenvalues --- 0.02253 0.02276 0.02286 0.02300 0.02436 Eigenvalues --- 0.02465 0.02510 0.02690 0.03138 0.03889 Eigenvalues --- 0.04906 0.05086 0.05306 0.05570 0.05611 Eigenvalues --- 0.05685 0.05937 0.06376 0.06540 0.06866 Eigenvalues --- 0.07603 0.08118 0.08473 0.09314 0.12750 Eigenvalues --- 0.14736 0.15210 0.15728 0.15924 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16017 Eigenvalues --- 0.16023 0.16103 0.16113 0.16415 0.17191 Eigenvalues --- 0.17739 0.19275 0.20231 0.21952 0.22207 Eigenvalues --- 0.22748 0.23027 0.23160 0.23765 0.23960 Eigenvalues --- 0.24136 0.24663 0.24777 0.24911 0.25017 Eigenvalues --- 0.25191 0.25422 0.25881 0.26376 0.27501 Eigenvalues --- 0.27928 0.28908 0.29347 0.30424 0.31677 Eigenvalues --- 0.32417 0.32598 0.33835 0.34250 0.34511 Eigenvalues --- 0.34542 0.34630 0.34728 0.34874 0.35156 Eigenvalues --- 0.35371 0.35492 0.35505 0.35580 0.35651 Eigenvalues --- 0.35703 0.35812 0.36000 0.36059 0.36139 Eigenvalues --- 0.36599 0.40321 0.41275 0.41975 0.42620 Eigenvalues --- 0.43167 0.43467 0.44381 0.45788 0.46004 Eigenvalues --- 0.46728 0.46835 0.47347 0.47658 0.47799 Eigenvalues --- 0.47955 0.49155 0.49735 0.50532 0.51914 Eigenvalues --- 0.52927 0.53708 0.54722 0.56308 0.61430 Eigenvalues --- 0.64488 0.65069 1.28375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-5.34984391D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80833575D-03 Quartic linear search produced a step of -0.22475. Iteration 1 RMS(Cart)= 0.00005431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91104 0.00000 0.00000 -0.00000 -0.00000 1.91104 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00001 0.00000 1.92109 A15 1.94510 0.00000 -0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92597 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87429 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94867 0.00000 -0.00000 0.00000 0.00000 1.94867 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14466 0.00000 -0.00000 0.00000 0.00000 2.14467 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 -0.00000 0.00000 0.00000 1.92579 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06017 0.00000 -0.00000 0.00000 0.00000 2.06017 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92756 A55 2.14145 -0.00000 0.00000 -0.00001 -0.00000 2.14144 A56 2.21416 0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 -0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09796 -0.00000 0.00000 0.00000 0.00000 2.09796 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 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-3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.149294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701328 2.596201 2 9 0 -3.549687 -0.999796 1.766541 3 9 0 -6.991870 -0.956856 -1.398953 4 8 0 -0.814829 0.236445 -1.265659 5 7 0 -2.119164 2.019126 0.700651 6 7 0 1.555765 -1.052696 0.249869 7 7 0 -1.848903 2.725748 -0.421627 8 7 0 -3.658728 3.572160 0.623462 9 7 0 8.633128 0.990376 -1.670458 10 6 0 -1.514147 -0.222385 -0.134592 11 6 0 -0.878720 -1.580870 0.288828 12 6 0 -1.367171 0.817512 1.004006 13 6 0 -2.998763 -0.433036 -0.467690 14 6 0 -0.818955 -2.561882 -0.886543 15 6 0 0.489495 -1.408414 0.897823 16 6 0 -3.943045 -0.806081 0.487352 17 6 0 -3.470918 -0.247520 -1.767018 18 6 0 2.659017 -0.984277 1.074839 19 6 0 -5.286142 -0.988388 0.208180 20 6 0 -4.810079 -0.419816 -2.100267 21 6 0 -3.203756 2.529774 1.300487 22 6 0 2.417582 -1.300389 2.383237 23 6 0 -5.695405 -0.787346 -1.100634 24 6 0 3.954065 -0.573981 0.498439 25 6 0 -2.799230 3.644583 -0.422016 26 6 0 5.152265 -0.726658 1.207308 27 6 0 3.990479 -0.016919 -0.785750 28 6 0 6.357691 -0.323946 0.655550 29 6 0 5.190508 0.387295 -1.349077 30 6 0 6.379733 0.236154 -0.627236 31 6 0 7.625929 0.652986 -1.204301 32 1 0 -1.530213 -1.997645 1.061688 33 1 0 -0.313017 1.081591 1.107501 34 1 0 -1.735195 0.429385 1.952598 35 1 0 -0.160320 -2.178906 -1.666806 36 1 0 -1.815108 -2.714663 -1.308482 37 1 0 -0.436413 -3.527100 -0.546667 38 1 0 -1.012696 1.183254 -1.366122 39 1 0 -2.758110 0.033280 -2.532455 40 1 0 -5.983046 -1.274832 0.985324 41 1 0 -5.163986 -0.273369 -3.113401 42 1 0 -3.613110 2.120669 2.212717 43 1 0 3.102501 -1.307206 3.218097 44 1 0 -2.866850 4.390545 -1.200640 45 1 0 5.152787 -1.174369 2.194818 46 1 0 3.064183 0.097285 -1.336041 47 1 0 7.280709 -0.446949 1.210422 48 1 0 5.210155 0.820270 -2.342730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755359 4.676625 0.000000 4 O 4.599896 4.266378 6.292661 0.000000 5 N 5.073736 3.506624 6.083427 2.957299 0.000000 6 N 2.560115 5.326230 8.705737 3.094903 4.810862 7 N 5.960644 4.643321 6.400536 2.824594 1.353464 8 N 7.159235 4.713948 5.975952 4.773210 2.188180 9 N 9.348034 12.813849 15.748206 9.486631 11.058583 10 C 3.851067 2.891729 5.669525 1.406729 2.467397 11 C 2.834487 3.107305 6.372488 2.392310 3.829918 12 C 3.663064 2.940654 6.368661 2.407094 1.449618 13 C 5.014799 2.369920 4.133587 2.419614 2.855138 14 C 3.920869 4.115321 6.398715 2.823895 5.019498 15 C 1.745047 4.151702 7.839000 3.014544 4.311845 16 C 5.234240 1.352251 3.588344 3.734387 3.369546 17 C 6.251306 3.613608 3.610504 2.745977 3.613075 18 C 2.534345 6.247136 9.962933 4.362992 5.656099 19 C 6.542570 2.333215 2.343797 4.864675 4.395158 20 C 7.400020 4.108183 2.353820 4.133917 4.586350 21 C 5.942868 3.576973 5.813207 4.189443 1.340487 22 C 1.715562 6.006578 10.146959 5.111241 5.867907 23 C 7.497684 3.587469 1.341101 4.989529 4.889828 24 C 3.981615 7.622053 11.115763 5.148901 6.606754 25 C 7.097828 5.188760 6.301261 4.032987 2.089254 26 C 4.705643 8.724180 12.422786 6.530646 7.789076 27 C 4.968932 8.020869 11.039542 4.835854 6.609281 28 C 6.079627 9.992358 13.521552 7.446484 8.794833 29 C 6.287194 9.382010 12.256410 6.007811 7.765022 30 C 6.759442 10.288398 13.446881 7.222832 8.784846 31 C 8.190478 11.681266 14.707465 8.451252 10.023074 32 H 2.775282 2.360253 6.080106 3.304463 4.075740 33 H 3.334527 3.904170 7.419209 2.568652 2.075251 34 H 3.346048 2.317231 6.386486 3.352832 2.059632 35 H 4.387957 4.966486 6.945158 2.534408 5.202441 36 H 4.787585 3.924959 5.467809 3.116317 5.151488 37 H 3.827543 4.629327 7.092712 3.850249 5.928581 38 H 5.212922 4.584278 6.350723 0.972466 2.488876 39 H 6.458441 4.491682 4.493320 2.328603 3.847702 40 H 6.948984 2.570443 2.608374 5.836210 5.085350 41 H 8.352839 5.191097 2.597624 4.752813 5.391982 42 H 5.822941 3.152840 5.825062 4.845594 2.128035 43 H 2.452450 6.815652 11.105684 6.150805 6.683397 44 H 8.043882 6.190816 6.756465 4.633742 3.130107 45 H 4.439307 8.714755 12.667092 7.041146 8.081597 46 H 4.898179 7.387346 10.111349 3.882145 5.891406 47 H 6.780268 10.858747 14.518105 8.493276 9.731341 48 H 7.108241 9.845485 12.366823 6.148281 8.026103 6 7 8 9 10 6 N 0.000000 7 N 5.130235 0.000000 8 N 6.979957 2.254793 0.000000 9 N 7.612547 10.697854 12.767827 0.000000 10 C 3.203370 2.980930 4.424076 10.334257 0.000000 11 C 2.491426 4.471349 5.864652 10.046162 1.558375 12 C 3.551049 2.430198 3.603350 10.353194 1.548998 13 C 4.652160 3.361878 4.203304 11.780223 1.536039 14 C 3.034530 5.407030 6.926103 10.127929 2.553814 15 C 1.297425 4.929539 6.487615 8.869556 2.546983 16 C 5.509458 4.205412 4.389574 12.885788 2.574308 17 C 5.475735 3.644356 4.509947 12.167565 2.548411 18 C 1.379283 6.027026 7.802484 6.864831 4.411179 19 C 6.842336 5.099615 4.859993 14.184176 3.864220 20 C 6.815250 4.634757 4.967915 13.523801 3.842659 21 C 6.049043 2.199934 1.323606 12.300735 3.533923 22 C 2.314161 6.502303 7.984991 7.766148 4.791664 23 C 7.380632 5.253424 5.111346 14.449631 4.328433 24 C 2.458210 6.738633 8.669529 5.389338 5.515948 25 C 6.440639 1.321884 1.355362 11.802636 4.085033 26 C 3.736014 7.974264 9.821115 4.831786 6.818800 27 C 2.841333 6.461671 8.566080 4.832344 5.546812 28 C 4.873823 8.820949 10.747526 3.509326 7.912046 29 C 4.223928 7.475416 9.609540 3.509790 6.840986 30 C 5.069627 8.599466 10.651943 2.595178 7.922518 31 C 6.470769 9.730434 11.798549 1.159993 9.244000 32 H 3.327948 4.961071 5.978741 10.940128 2.140768 33 H 2.963622 2.720373 4.198930 9.367971 2.164685 34 H 3.990772 3.305021 3.917094 10.997425 2.197732 35 H 2.808370 5.334549 7.110482 9.347144 2.829929 36 H 4.068584 5.512326 6.830483 11.091617 2.771290 37 H 3.275044 6.411620 7.883655 10.194462 3.500350 38 H 3.769335 1.992637 4.082500 9.652551 1.934927 39 H 5.246922 3.540005 4.826448 11.463829 2.713404 40 H 7.577856 5.922439 5.387646 15.027205 4.725771 41 H 7.554732 5.218249 5.569384 13.929806 4.711394 42 H 6.374973 3.227742 2.152822 12.896781 3.924973 43 H 3.356717 7.350423 8.732385 7.730763 5.807821 44 H 7.161869 2.101101 2.150389 12.001307 4.923961 45 H 4.090990 8.430917 10.131214 5.633760 7.126039 46 H 2.472426 5.646537 7.817412 5.650009 4.744130 47 H 5.836487 9.802011 11.669149 3.492050 8.899943 48 H 4.856350 7.559880 9.748245 3.492511 7.153966 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526742 2.528212 0.000000 14 C 1.532141 3.910885 3.075547 0.000000 15 C 1.507524 2.900557 3.870909 2.495295 0.000000 16 C 3.166985 3.088384 1.393892 3.838015 4.492071 17 C 3.567045 3.638491 1.394847 3.628280 4.912629 18 C 3.672782 4.411536 5.890139 4.293268 2.217668 19 C 4.447797 4.387818 2.448942 4.861076 5.831810 20 C 4.744618 4.798032 2.438513 4.689418 6.168578 21 C 4.829766 2.528396 3.456401 6.032854 5.414015 22 C 3.915460 4.551059 6.181981 4.770535 2.436318 23 C 5.075503 5.073331 2.792495 5.193705 6.529360 24 C 4.941009 5.523350 7.021046 5.352723 3.585948 25 C 5.612398 3.475149 4.082754 6.531270 6.171747 26 C 6.160038 6.702897 8.326529 6.588454 4.722498 27 C 5.225874 5.709983 7.008839 5.442210 4.126447 28 C 7.353910 7.816511 9.424267 7.674025 5.972478 29 C 6.587256 6.980347 8.277316 6.710085 5.511139 30 C 7.538296 7.938101 9.403695 7.727701 6.302802 31 C 8.919002 9.261724 10.705425 9.041704 7.719908 32 H 1.093369 2.820464 2.635078 2.149385 2.110277 33 H 2.842348 1.091645 3.462449 4.184146 2.624522 34 H 2.746416 1.088996 2.863244 4.224677 3.072344 35 H 2.167545 4.191450 3.541568 1.090542 2.755584 36 H 2.171108 4.245529 2.704403 1.092563 3.447501 37 H 2.163677 4.706012 4.018097 1.092474 2.726295 38 H 3.224468 2.424237 2.713676 3.780685 3.754832 39 H 3.754627 3.880244 2.130404 3.633760 4.938849 40 H 5.160707 5.067993 3.424297 5.641650 6.474510 41 H 5.625675 5.706038 3.422495 5.392169 7.024250 42 H 4.987948 2.864165 3.752787 6.272081 5.569088 43 H 4.950316 5.421677 7.181547 5.813786 3.495957 44 H 6.467532 4.458258 4.880733 7.254569 7.021148 45 H 6.338543 6.920656 8.607340 6.861610 4.845954 46 H 4.582891 5.062750 6.147731 4.727788 3.726432 47 H 8.289234 8.742271 10.415556 8.629876 6.866056 48 H 7.054429 7.379828 8.513101 7.064672 6.144334 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796695 0.000000 19 C 1.383864 2.783043 7.992288 0.000000 20 C 2.756215 1.390717 8.135558 2.424632 0.000000 21 C 3.512216 4.146603 6.838975 4.231657 4.779694 22 C 6.655547 7.280630 1.367524 8.010966 8.550807 23 C 2.364913 2.384077 8.635266 1.385968 1.384972 24 C 7.900527 7.769764 1.475712 9.254047 9.142606 25 C 4.684408 4.172368 7.311592 5.295875 4.835223 26 C 9.124106 9.134301 2.510020 10.489380 10.501547 27 C 8.073684 7.529177 2.484021 9.380157 8.907306 28 C 10.313385 10.123054 3.780480 11.671353 11.503165 29 C 9.392466 8.694709 3.763645 10.680719 10.061186 30 C 10.434956 9.928160 4.269688 11.759680 11.305398 31 C 11.782687 11.147536 5.704850 13.092394 12.514309 32 H 2.751625 3.851083 4.310074 3.981717 4.821309 33 H 4.138236 4.472329 3.619650 5.461278 5.724296 34 H 2.923684 4.160105 4.698723 4.202653 5.157690 35 H 4.564433 3.834104 4.110039 5.586318 4.990244 36 H 3.375770 3.006453 5.356515 4.162736 3.855269 37 H 4.557368 4.631752 4.321680 5.525823 5.585503 38 H 3.997470 2.872401 4.913039 5.045473 4.186755 39 H 3.350796 1.082977 6.587356 3.865984 2.145381 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839258 2.163307 8.902029 3.399864 1.083115 42 H 3.413445 4.633231 7.090489 4.059980 5.146711 43 H 7.572834 8.317700 2.212356 8.917991 9.575039 44 H 5.568881 4.711404 8.037519 6.063882 5.265457 45 H 9.262032 9.535380 2.740324 10.627914 10.875468 46 H 7.296717 6.558366 2.673252 8.561029 7.928142 47 H 11.252754 11.158064 4.654797 12.618375 12.535891 48 H 9.717790 8.765423 4.630817 10.952197 10.099588 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793430 8.844271 0.000000 24 C 7.842893 2.537894 9.783395 0.000000 25 C 2.091282 7.716043 5.337635 8.015641 0.000000 26 C 8.968618 3.031577 11.090636 1.400532 9.218932 27 C 7.911703 3.763479 9.721576 1.400280 7.722632 28 C 9.999047 4.411666 12.189177 2.421698 10.037907 29 C 9.059475 4.946470 10.951923 2.422016 8.677862 30 C 10.040920 5.207931 12.127680 2.794160 9.793511 31 C 11.272904 6.619137 13.399374 4.229345 10.874077 32 H 4.832731 4.221108 4.846573 5.693977 5.970470 33 H 3.238958 3.841550 6.110555 4.617343 3.884534 34 H 2.644533 4.519195 5.146447 5.957264 4.136238 35 H 6.343421 4.880597 5.735342 4.918560 6.513553 36 H 6.019899 5.791773 4.337563 6.413333 6.495717 37 H 6.910563 4.657023 5.955680 5.393463 7.551919 38 H 3.704681 5.656234 5.087387 5.588664 3.184522 39 H 4.595925 7.261576 3.369160 7.389748 4.182960 40 H 4.722160 8.516183 2.161388 9.973686 6.026436 41 H 5.584130 9.420614 2.144251 9.811962 5.309046 42 H 1.080325 6.935558 4.875531 8.213526 3.150641 43 H 7.626829 1.079885 9.814521 2.942672 8.520626 44 H 3.135540 8.553135 5.900956 8.605711 1.080410 45 H 9.184352 2.744582 11.344296 2.162199 9.659436 46 H 7.221865 4.025495 8.807290 2.146580 6.913636 47 H 10.899220 5.074826 13.184702 3.404353 11.000484 48 H 9.326807 5.884761 11.093171 3.404988 8.707245 26 27 28 29 30 26 C 0.000000 27 C 2.413660 0.000000 28 C 1.385521 2.788423 0.000000 29 C 2.788810 1.385929 2.426254 0.000000 30 C 2.408161 2.407843 1.399906 1.399341 0.000000 31 C 3.719986 3.720276 2.453950 2.454144 1.435185 32 H 6.803832 6.149337 8.073739 7.527804 8.391042 33 H 5.757519 4.828167 6.832140 6.066763 6.965413 34 H 7.023460 6.362474 8.230714 7.672561 8.517332 35 H 6.212336 4.762309 7.163707 5.942870 7.048796 36 H 7.669788 6.423076 8.738856 7.661753 8.736523 37 H 6.492474 5.654723 7.606929 6.901347 7.786425 38 H 6.948168 5.177741 7.789828 6.254085 7.489390 39 H 8.782788 6.971151 9.663789 8.044019 9.336552 40 H 11.151005 10.207362 12.381709 11.535181 12.558731 41 H 11.193705 9.449230 12.122565 10.524489 11.819394 42 H 9.270918 8.448352 10.383535 9.653738 10.558108 43 H 2.929478 4.299318 4.257900 5.300018 5.282878 44 H 9.812756 8.162159 10.524449 8.998281 10.153180 45 H 1.084260 3.402122 2.131750 3.872908 3.385109 46 H 3.392284 1.083461 3.871830 2.146051 3.393312 47 H 2.146747 3.872369 1.083963 3.408217 2.157632 48 H 3.872869 2.147716 3.408189 1.084066 2.156856 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279794 3.311398 0.000000 34 H 9.881632 2.593494 1.778244 0.000000 35 H 8.298144 3.058454 4.283799 4.731120 0.000000 36 H 10.024225 2.492586 4.743922 4.530571 1.775881 37 H 9.105325 2.474356 4.898114 4.856637 1.774420 38 H 8.656397 4.034873 2.572682 3.479113 3.481533 39 H 10.486958 4.307000 4.508516 4.617246 3.520174 40 H 13.918158 4.511763 6.141407 4.678056 6.461832 41 H 12.964749 5.797309 6.571440 6.157501 5.546204 42 H 11.838332 4.756452 3.632052 2.540604 6.742314 43 H 6.622791 5.156438 4.671908 5.293442 5.938699 44 H 11.138571 6.907510 4.774804 5.187904 7.120414 45 H 4.583630 6.828196 6.012207 7.076369 6.644573 46 H 4.597356 5.589840 4.283133 5.827475 3.960792 47 H 2.675803 8.947577 7.746722 9.088746 8.163764 48 H 2.675812 8.059979 6.517500 8.175605 6.188209 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980069 4.815708 0.000000 39 H 3.152548 4.691475 2.393584 0.000000 40 H 4.970550 6.179388 6.022944 4.948347 0.000000 41 H 4.520247 6.286878 4.733703 2.493947 4.298061 42 H 6.245966 7.042932 4.522056 5.254035 4.318856 43 H 6.830354 5.623636 6.644719 8.319406 9.355933 44 H 7.183438 8.308056 3.708367 4.557555 6.825365 45 H 7.949665 6.655091 7.500124 9.294505 11.201774 46 H 5.631633 5.100338 4.219144 5.944291 9.440539 47 H 9.706765 8.492859 8.836102 10.724628 13.291473 48 H 7.932196 7.349094 6.309468 8.009281 11.863942 41 42 43 44 45 41 H 0.000000 42 H 6.041868 0.000000 43 H 10.463818 7.606612 0.000000 44 H 5.539637 4.166563 9.360702 0.000000 45 H 11.637216 9.364750 2.295304 10.334988 0.000000 46 H 8.426100 7.827771 4.765945 7.323084 4.294920 47 H 13.175584 11.237106 4.714682 11.497283 2.454837 48 H 10.460056 10.014646 6.315945 8.904450 4.956936 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478170 4.303247 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627183 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9297549316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8876380511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2865 1257. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000852 -0.000003993 -0.000002463 2 9 0.000000609 -0.000002305 -0.000000069 3 9 -0.000000461 0.000002047 0.000000413 4 8 -0.000000874 0.000002404 0.000000769 5 7 -0.000000494 -0.000000455 0.000002949 6 7 -0.000000350 -0.000001161 -0.000001362 7 7 0.000000417 0.000000822 0.000004454 8 7 0.000000720 -0.000000727 0.000006088 9 7 -0.000000712 0.000001740 -0.000000334 10 6 -0.000000103 0.000000020 0.000000199 11 6 -0.000000055 -0.000000262 -0.000001974 12 6 0.000000247 -0.000001720 0.000001139 13 6 0.000000158 0.000000904 0.000000764 14 6 -0.000000282 0.000001219 -0.000002775 15 6 0.000000155 -0.000000543 -0.000002090 16 6 0.000000601 -0.000000240 -0.000000603 17 6 -0.000000265 0.000002454 0.000000577 18 6 0.000000967 -0.000001221 -0.000001232 19 6 -0.000000582 -0.000000189 -0.000000477 20 6 -0.000000469 0.000002801 0.000000612 21 6 0.000000110 -0.000001705 0.000004365 22 6 0.000000392 -0.000003011 -0.000002435 23 6 -0.000000069 0.000001377 0.000000887 24 6 0.000000028 -0.000001072 -0.000001726 25 6 0.000000105 -0.000000234 0.000004883 26 6 -0.000000205 -0.000001601 -0.000002356 27 6 -0.000000172 0.000000650 -0.000000209 28 6 0.000000044 -0.000000916 -0.000002310 29 6 -0.000000119 0.000001578 -0.000000521 30 6 -0.000000313 0.000000428 -0.000000616 31 6 0.000000566 0.000001727 -0.000001282 32 1 0.000000075 -0.000001652 -0.000001913 33 1 0.000000346 -0.000001482 0.000001442 34 1 0.000000386 -0.000002396 0.000001101 35 1 -0.000000478 0.000002145 -0.000002645 36 1 -0.000000437 0.000001614 -0.000003184 37 1 -0.000000125 0.000000584 -0.000004533 38 1 -0.000000208 0.000001719 0.000001692 39 1 -0.000000587 0.000003475 0.000000734 40 1 0.000000318 -0.000001121 -0.000000194 41 1 -0.000000598 0.000004221 0.000001000 42 1 0.000000512 -0.000002947 0.000003838 43 1 0.000000702 -0.000004337 -0.000002302 44 1 -0.000000225 0.000001697 0.000006647 45 1 0.000000453 -0.000003097 -0.000002344 46 1 -0.000000407 0.000001664 -0.000000534 47 1 0.000000261 -0.000001791 -0.000002125 48 1 -0.000000434 0.000002891 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006647 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000906 RMS 0.000000189 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= -1.23D-11 DEPred=-5.15D-11 R= 2.38D-01 Trust test= 2.38D-01 RLast= 1.78D-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 --- 0.00164 0.00323 0.00358 0.00546 0.00608 Eigenvalues --- 0.00761 0.00920 0.01193 0.01365 0.01491 Eigenvalues --- 0.01663 0.01824 0.01901 0.02084 0.02100 Eigenvalues --- 0.02152 0.02159 0.02170 0.02190 0.02199 Eigenvalues --- 0.02207 0.02215 0.02217 0.02222 0.02247 Eigenvalues --- 0.02253 0.02276 0.02287 0.02309 0.02439 Eigenvalues --- 0.02465 0.02509 0.02717 0.03068 0.03873 Eigenvalues --- 0.04921 0.05063 0.05315 0.05552 0.05611 Eigenvalues --- 0.05694 0.05953 0.06413 0.06525 0.06874 Eigenvalues --- 0.07631 0.08299 0.08436 0.09312 0.12733 Eigenvalues --- 0.14701 0.15180 0.15594 0.15926 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16021 Eigenvalues --- 0.16025 0.16099 0.16138 0.16424 0.17216 Eigenvalues --- 0.17569 0.19249 0.19948 0.21939 0.22243 Eigenvalues --- 0.22716 0.22952 0.23244 0.23854 0.23989 Eigenvalues --- 0.24143 0.24697 0.24707 0.24942 0.25019 Eigenvalues --- 0.25186 0.25502 0.25857 0.26479 0.27417 Eigenvalues --- 0.27935 0.28831 0.29377 0.30555 0.31701 Eigenvalues --- 0.32404 0.32845 0.34028 0.34512 0.34539 Eigenvalues --- 0.34559 0.34652 0.34703 0.34928 0.35119 Eigenvalues --- 0.35458 0.35494 0.35505 0.35603 0.35681 Eigenvalues --- 0.35697 0.35798 0.36031 0.36081 0.36212 Eigenvalues --- 0.36661 0.40499 0.41712 0.41994 0.42696 Eigenvalues --- 0.43071 0.43419 0.44294 0.45657 0.46275 Eigenvalues --- 0.46645 0.46824 0.47330 0.47663 0.47841 Eigenvalues --- 0.47926 0.49106 0.49806 0.50182 0.51888 Eigenvalues --- 0.52996 0.53606 0.54639 0.56322 0.61668 Eigenvalues --- 0.64691 0.65027 1.28729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.49040894D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40280 0.59720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61512 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 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-3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.648075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701328 2.596194 2 9 0 -3.549686 -0.999803 1.766536 3 9 0 -6.991867 -0.956865 -1.398962 4 8 0 -0.814833 0.236468 -1.265656 5 7 0 -2.119176 2.019125 0.700667 6 7 0 1.555769 -1.052693 0.249865 7 7 0 -1.848918 2.725756 -0.421606 8 7 0 -3.658744 3.572155 0.623491 9 7 0 8.633142 0.990343 -1.670465 10 6 0 -1.514148 -0.222376 -0.134592 11 6 0 -0.878718 -1.580862 0.288819 12 6 0 -1.367176 0.817514 1.004013 13 6 0 -2.998764 -0.433028 -0.467691 14 6 0 -0.818951 -2.561866 -0.886559 15 6 0 0.489497 -1.408408 0.897816 16 6 0 -3.943044 -0.806083 0.487347 17 6 0 -3.470918 -0.247507 -1.767019 18 6 0 2.659020 -0.984275 1.074837 19 6 0 -5.286140 -0.988395 0.208174 20 6 0 -4.810077 -0.419810 -2.100270 21 6 0 -3.203769 2.529765 1.300509 22 6 0 2.417582 -1.300388 2.383234 23 6 0 -5.695402 -0.787350 -1.100639 24 6 0 3.954069 -0.573984 0.498438 25 6 0 -2.799249 3.644586 -0.421989 26 6 0 5.152261 -0.726607 1.207331 27 6 0 3.990494 -0.016981 -0.785776 28 6 0 6.357690 -0.323902 0.655571 29 6 0 5.190525 0.387226 -1.349106 30 6 0 6.379743 0.236137 -0.627240 31 6 0 7.625940 0.652962 -1.204308 32 1 0 -1.530211 -1.997644 1.061675 33 1 0 -0.313024 1.081599 1.107506 34 1 0 -1.735196 0.429378 1.952603 35 1 0 -0.160319 -2.178882 -1.666821 36 1 0 -1.815103 -2.714651 -1.308498 37 1 0 -0.436402 -3.527084 -0.546690 38 1 0 -1.012703 1.183277 -1.366111 39 1 0 -2.758111 0.033301 -2.532454 40 1 0 -5.983042 -1.274847 0.985316 41 1 0 -5.163984 -0.273359 -3.113403 42 1 0 -3.613120 2.120652 2.212737 43 1 0 3.102497 -1.307209 3.218096 44 1 0 -2.866873 4.390553 -1.200607 45 1 0 5.152778 -1.174268 2.194864 46 1 0 3.064204 0.097184 -1.336086 47 1 0 7.280701 -0.446863 1.210464 48 1 0 5.210179 0.820154 -2.342778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599898 4.266377 6.292659 0.000000 5 N 5.073734 3.506617 6.083426 2.957297 0.000000 6 N 2.560115 5.326232 8.705739 3.094914 4.810875 7 N 5.960641 4.643315 6.400535 2.824590 1.353463 8 N 7.159231 4.713942 5.975956 4.773208 2.188179 9 N 9.348037 12.813857 15.748214 9.486645 11.058617 10 C 3.851066 2.891728 5.669525 1.406728 2.467396 11 C 2.834487 3.107305 6.372485 2.392313 3.829917 12 C 3.663061 2.940652 6.368662 2.407093 1.449619 13 C 5.014797 2.369919 4.133587 2.419612 2.855134 14 C 3.920870 4.115321 6.398709 2.823899 5.019498 15 C 1.745048 4.151702 7.838997 3.014549 4.311847 16 C 5.234237 1.352251 3.588345 3.734385 3.369540 17 C 6.251303 3.613608 3.610504 2.745975 3.613073 18 C 2.534346 6.247137 9.962934 4.363001 5.656110 19 C 6.542566 2.333216 2.343797 4.864673 4.395155 20 C 7.400017 4.108183 2.353820 4.133915 4.586349 21 C 5.942864 3.576967 5.813211 4.189443 1.340487 22 C 1.715562 6.006575 10.146957 5.111245 5.867910 23 C 7.497680 3.587469 1.341101 4.989528 4.889826 24 C 3.981616 7.622055 11.115765 5.148911 6.606771 25 C 7.097825 5.188752 6.301260 4.032983 2.089253 26 C 4.705642 8.724175 12.422787 6.530651 7.789067 27 C 4.968934 8.020882 11.039548 4.835875 6.609335 28 C 6.079628 9.992356 13.521554 7.446490 8.794832 29 C 6.287197 9.382023 12.256417 6.007830 7.765076 30 C 6.759444 10.288404 13.446886 7.222846 8.784874 31 C 8.190481 11.681273 14.707471 8.451265 10.023104 32 H 2.775281 2.360253 6.080102 3.304465 4.075739 33 H 3.334529 3.904169 7.419209 2.568649 2.075250 34 H 3.346042 2.317230 6.386490 3.352831 2.059631 35 H 4.387961 4.966485 6.945151 2.534411 5.202440 36 H 4.787586 3.924960 5.467804 3.116324 5.151489 37 H 3.827544 4.629330 7.092708 3.850253 5.928581 38 H 5.212923 4.584277 6.350724 0.972466 2.488875 39 H 6.458441 4.491682 4.493320 2.328601 3.847702 40 H 6.948979 2.570443 2.608375 5.836208 5.085345 41 H 8.352835 5.191097 2.597624 4.752810 5.391982 42 H 5.822935 3.152834 5.825067 4.845594 2.128035 43 H 2.452448 6.815648 11.105681 6.150809 6.683400 44 H 8.043880 6.190809 6.756464 4.633738 3.130106 45 H 4.439306 8.714744 12.667093 7.041147 8.081566 46 H 4.898182 7.387367 10.111357 3.882176 5.891490 47 H 6.780267 10.858740 14.518106 8.493279 9.731325 48 H 7.108244 9.845503 12.366831 6.148305 8.026178 6 7 8 9 10 6 N 0.000000 7 N 5.130248 0.000000 8 N 6.979969 2.254793 0.000000 9 N 7.612547 10.697892 12.767868 0.000000 10 C 3.203377 2.980928 4.424076 10.334268 0.000000 11 C 2.491427 4.471348 5.864651 10.046162 1.558375 12 C 3.551059 2.430196 3.603350 10.353215 1.548997 13 C 4.652164 3.361873 4.203302 11.780232 1.536038 14 C 3.034527 5.407029 6.926103 10.127920 2.553815 15 C 1.297424 4.929541 6.487616 8.869556 2.546985 16 C 5.509460 4.205407 4.389571 12.885796 2.574307 17 C 5.475739 3.644353 4.509949 12.167574 2.548410 18 C 1.379284 6.027038 7.802494 6.864833 4.411184 19 C 6.842338 5.099611 4.859992 14.184185 3.864220 20 C 6.815253 4.634755 4.967920 13.523809 3.842658 21 C 6.049055 2.199935 1.323606 12.300771 3.533923 22 C 2.314160 6.502306 7.984992 7.766152 4.791665 23 C 7.380633 5.253422 5.111349 14.449639 4.328433 24 C 2.458210 6.738652 8.669547 5.389340 5.515955 25 C 6.440652 1.321884 1.355362 11.802680 4.085031 26 C 3.736019 7.974257 9.821102 4.831786 6.818799 27 C 2.841327 6.461731 8.566142 4.832345 5.546829 28 C 4.873826 8.820949 10.747523 3.509326 7.912048 29 C 4.223924 7.475476 9.609604 3.509791 6.841002 30 C 5.069627 8.599497 10.651975 2.595179 7.922528 31 C 6.470769 9.730469 11.798586 1.159993 9.244010 32 H 3.327948 4.961069 5.978739 10.940128 2.140769 33 H 2.963636 2.720370 4.198927 9.367995 2.164684 34 H 3.990777 3.305020 3.917094 10.997442 2.197733 35 H 2.808370 5.334548 7.110481 9.347136 2.829929 36 H 4.068583 5.512327 6.830485 11.091610 2.771293 37 H 3.275035 6.411619 7.883655 10.194442 3.500352 38 H 3.769348 1.992634 4.082498 9.652573 1.934928 39 H 5.246927 3.540003 4.826450 11.463839 2.713404 40 H 7.577856 5.922435 5.387644 15.027212 4.725770 41 H 7.554734 5.218249 5.569390 13.929813 4.711393 42 H 6.374983 3.227743 2.152822 12.896813 3.924973 43 H 3.356717 7.350426 8.732386 7.730770 5.807822 44 H 7.161883 2.101101 2.150388 12.001356 4.923959 45 H 4.090999 8.430887 10.131173 5.633759 7.126034 46 H 2.472415 5.646631 7.817506 5.650009 4.744156 47 H 5.836491 9.801995 11.669126 3.492050 8.899941 48 H 4.856343 7.559965 9.748337 3.492512 7.153987 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838014 4.492070 17 C 3.567043 3.638491 1.394848 3.628277 4.912628 18 C 3.672783 4.411543 5.890143 4.293268 2.217669 19 C 4.447795 4.387818 2.448942 4.861073 5.831809 20 C 4.744615 4.798032 2.438513 4.689413 6.168576 21 C 4.829765 2.528396 3.456400 6.032855 5.414017 22 C 3.915461 4.551060 6.181980 4.770536 2.436318 23 C 5.075500 5.073332 2.792495 5.193700 6.529358 24 C 4.941010 5.523362 7.021051 5.352720 3.585949 25 C 5.612396 3.475148 4.082748 6.531268 6.171749 26 C 6.160043 6.702888 8.326530 6.588469 4.722502 27 C 5.225869 5.710022 7.008851 5.442183 4.126443 28 C 7.353915 7.816508 9.424269 7.674035 5.972481 29 C 6.587252 6.980384 8.277328 6.710059 5.511137 30 C 7.538296 7.938119 9.403702 7.727694 6.302803 31 C 8.919003 9.261743 10.705433 9.041696 7.719909 32 H 1.093369 2.820465 2.635077 2.149384 2.110277 33 H 2.842351 1.091645 3.462447 4.184148 2.624527 34 H 2.746416 1.088995 2.863245 4.224677 3.072343 35 H 2.167545 4.191449 3.541565 1.090542 2.755585 36 H 2.171109 4.245531 2.704406 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726293 38 H 3.224470 2.424236 2.713676 3.780689 3.754837 39 H 3.754627 3.880244 2.130405 3.633760 4.938850 40 H 5.160705 5.067992 3.424296 5.641646 6.474508 41 H 5.625672 5.706038 3.422495 5.392163 7.024248 42 H 4.987948 2.864166 3.752787 6.272081 5.569089 43 H 4.950316 5.421678 7.181546 5.813786 3.495957 44 H 6.467531 4.458257 4.880728 7.254568 7.021150 45 H 6.338554 6.920630 8.607337 6.861642 4.845962 46 H 4.582881 5.062813 6.147749 4.727739 3.726425 47 H 8.289241 8.742256 10.415555 8.629896 6.866059 48 H 7.054421 7.379879 8.513117 7.064633 6.144329 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796698 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512213 4.146605 6.838984 4.231657 4.779698 22 C 6.655545 7.280630 1.367524 8.010964 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900531 7.769769 1.475712 9.254050 9.142610 25 C 4.684401 4.172366 7.311603 5.295871 4.835222 26 C 9.124104 9.134304 2.510020 10.489379 10.501550 27 C 8.073695 7.529186 2.484021 9.380166 8.907313 28 C 10.313385 10.123058 3.780480 11.671353 11.503168 29 C 9.392477 8.694719 3.763646 10.680729 10.061193 30 C 10.434963 9.928168 4.269689 11.759686 11.305404 31 C 11.782695 11.147544 5.704852 13.092401 12.514316 32 H 2.751624 3.851082 4.310075 3.981715 4.821305 33 H 4.138235 4.472327 3.619661 5.461278 5.724295 34 H 2.923685 4.160107 4.698726 4.202656 5.157693 35 H 4.564430 3.834099 4.110042 5.586314 4.990237 36 H 3.375770 3.006453 5.356516 4.162733 3.855265 37 H 4.557370 4.631751 4.321674 5.525823 5.585499 38 H 3.997469 2.872401 4.913050 5.045473 4.186756 39 H 3.350795 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413444 4.633233 7.090496 4.059981 5.146715 43 H 7.572831 8.317699 2.212356 8.917988 9.575037 44 H 5.568874 4.711401 8.037532 6.063877 5.265456 45 H 9.262027 9.535382 2.740325 10.627911 10.875471 46 H 7.296734 6.558379 2.673252 8.561044 7.928151 47 H 11.252750 11.158067 4.654797 12.618373 12.535893 48 H 9.717806 8.765434 4.630817 10.952211 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793433 8.844268 0.000000 24 C 7.842909 2.537895 9.783398 0.000000 25 C 2.091282 7.716046 5.337634 8.015661 0.000000 26 C 8.968606 3.031575 11.090637 1.400532 9.218923 27 C 7.911758 3.763483 9.721584 1.400280 7.722696 28 C 9.999043 4.411666 12.189179 2.421699 10.037906 29 C 9.059532 4.946475 10.951931 2.422017 8.677928 30 C 10.040948 5.207935 12.127686 2.794162 9.793546 31 C 11.272936 6.619141 13.399381 4.229347 10.874116 32 H 4.832729 4.221107 4.846569 5.693977 5.970467 33 H 3.238957 3.841555 6.110555 4.617358 3.884531 34 H 2.644534 4.519192 5.146451 5.957270 4.136237 35 H 6.343421 4.880601 5.735335 4.918560 6.513551 36 H 6.019901 5.791773 4.337559 6.413331 6.495717 37 H 6.910563 4.657022 5.955677 5.393452 7.551917 38 H 3.704681 5.656238 5.087388 5.588679 3.184519 39 H 4.595927 7.261578 3.369160 7.389754 4.182958 40 H 4.722158 8.516179 2.161388 9.973687 6.026431 41 H 5.584135 9.420613 2.144251 9.811965 5.309047 42 H 1.080325 6.935557 4.875534 8.213540 3.150641 43 H 7.626828 1.079885 9.814518 2.942675 8.520628 44 H 3.135540 8.553139 5.900954 8.605733 1.080410 45 H 9.184313 2.744574 11.344296 2.162199 9.659400 46 H 7.221951 4.025502 8.807301 2.146580 6.913734 47 H 10.899199 5.074823 13.184703 3.404353 11.000466 48 H 9.326888 5.884767 11.093182 3.404988 8.707341 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719986 3.720277 2.453950 2.454144 1.435186 32 H 6.803836 6.149332 8.073742 7.527799 8.391041 33 H 5.757509 4.828215 6.832137 6.066807 6.965434 34 H 7.023447 6.362506 8.230706 7.672593 8.517345 35 H 6.212356 4.762279 7.163721 5.942844 7.048791 36 H 7.669803 6.423053 8.738867 7.661731 8.736518 37 H 6.492490 5.654679 7.606937 6.901305 7.786408 38 H 6.948169 5.177778 7.789832 6.254121 7.489409 39 H 8.782793 6.971161 9.663795 8.044029 9.336560 40 H 11.151002 10.207370 12.381708 11.535190 12.558736 41 H 11.193708 9.449235 12.122570 10.524494 11.819400 42 H 9.270903 8.448403 10.383529 9.653790 10.558133 43 H 2.929473 4.299328 4.257900 5.300029 5.282885 44 H 9.812748 8.162226 10.524450 8.998353 10.153218 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279816 3.311402 0.000000 34 H 9.881647 2.593494 1.778245 0.000000 35 H 8.298137 3.058454 4.283800 4.731119 0.000000 36 H 10.024219 2.492585 4.743925 4.530572 1.775881 37 H 9.105306 2.474357 4.898117 4.856638 1.774419 38 H 8.656417 4.034875 2.572678 3.479112 3.481537 39 H 10.486967 4.307000 4.508514 4.617247 3.520171 40 H 13.918164 4.511759 6.141407 4.678058 6.461827 41 H 12.964755 5.797305 6.571439 6.157504 5.546195 42 H 11.838361 4.756450 3.632053 2.540605 6.742314 43 H 6.622799 5.156436 4.671913 5.293438 5.938703 44 H 11.138615 6.907507 4.774800 5.187903 7.120413 45 H 4.583631 6.828206 6.012176 7.076338 6.644611 46 H 4.597356 5.589831 4.283210 5.827527 3.960734 47 H 2.675804 8.947582 7.746706 9.088728 8.163788 48 H 2.675812 8.059972 6.517560 8.175649 6.188165 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152550 4.691475 2.393585 0.000000 40 H 4.970546 6.179387 6.022944 4.948347 0.000000 41 H 4.520243 6.286874 4.733704 2.493946 4.298062 42 H 6.245968 7.042933 4.522057 5.254038 4.318855 43 H 6.830354 5.623635 6.644723 8.319407 9.355927 44 H 7.183438 8.308055 3.708364 4.557553 6.825359 45 H 7.949697 6.655133 7.500114 9.294510 11.201768 46 H 5.631591 5.100266 4.219203 5.944303 9.440553 47 H 9.706785 8.492881 8.836099 10.724633 13.291468 48 H 7.932160 7.349034 6.309516 8.009292 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041873 0.000000 43 H 10.463816 7.606609 0.000000 44 H 5.539637 4.166563 9.360706 0.000000 45 H 11.637221 9.364710 2.295284 10.334953 0.000000 46 H 8.426105 7.827850 4.765959 7.323186 4.294920 47 H 13.175588 11.237083 4.714676 11.497266 2.454836 48 H 10.460062 10.014720 6.315958 8.904554 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292414578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871245910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2470 1008. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3419 3116. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000588 -0.000003612 -0.000002391 2 9 0.000000438 -0.000002262 -0.000000246 3 9 -0.000000355 0.000002008 0.000000467 4 8 -0.000000302 0.000001736 0.000000692 5 7 0.000000296 -0.000000827 0.000003378 6 7 -0.000000085 -0.000000556 -0.000001490 7 7 -0.000000096 0.000000717 0.000004387 8 7 0.000000460 -0.000000713 0.000005766 9 7 -0.000000568 0.000001858 -0.000000465 10 6 -0.000000131 0.000000099 0.000000211 11 6 0.000000001 -0.000000342 -0.000001930 12 6 0.000000295 -0.000001482 0.000001476 13 6 0.000000032 0.000000733 0.000000129 14 6 -0.000000266 0.000001174 -0.000002992 15 6 0.000000259 -0.000001072 -0.000001819 16 6 0.000000118 -0.000000543 -0.000000151 17 6 -0.000000281 0.000002431 0.000000698 18 6 0.000000349 -0.000001484 -0.000001731 19 6 -0.000000079 -0.000000171 -0.000000045 20 6 -0.000000585 0.000002803 0.000000704 21 6 0.000000221 -0.000001717 0.000004008 22 6 0.000000459 -0.000003170 -0.000002194 23 6 -0.000000186 0.000001583 0.000000403 24 6 0.000000159 -0.000000901 -0.000001569 25 6 -0.000000067 0.000000483 0.000005271 26 6 0.000000167 -0.000001683 -0.000002144 27 6 -0.000000156 0.000000870 -0.000000747 28 6 0.000000022 -0.000001083 -0.000001869 29 6 -0.000000303 0.000001561 -0.000000520 30 6 -0.000000240 0.000000587 -0.000000934 31 6 0.000000197 0.000001478 -0.000000968 32 1 0.000000181 -0.000001426 -0.000002078 33 1 0.000000341 -0.000001547 0.000001545 34 1 0.000000438 -0.000002459 0.000001086 35 1 -0.000000449 0.000002170 -0.000002706 36 1 -0.000000385 0.000001698 -0.000003088 37 1 -0.000000180 0.000000672 -0.000004475 38 1 -0.000000374 0.000001750 0.000001858 39 1 -0.000000565 0.000003417 0.000000773 40 1 0.000000223 -0.000001151 -0.000000191 41 1 -0.000000668 0.000004217 0.000000954 42 1 0.000000593 -0.000002833 0.000003776 43 1 0.000000714 -0.000004352 -0.000002302 44 1 -0.000000196 0.000001684 0.000006594 45 1 0.000000483 -0.000003101 -0.000002532 46 1 -0.000000323 0.000001660 -0.000000474 47 1 0.000000290 -0.000001839 -0.000002131 48 1 -0.000000487 0.000002935 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000001811 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 0.000000053 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= -6.91D-11 DEPred=-4.65D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.09D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00166 0.00325 0.00362 0.00542 0.00590 Eigenvalues --- 0.00758 0.00932 0.01213 0.01354 0.01487 Eigenvalues --- 0.01647 0.01826 0.01903 0.02084 0.02100 Eigenvalues --- 0.02152 0.02159 0.02165 0.02190 0.02198 Eigenvalues --- 0.02208 0.02214 0.02215 0.02222 0.02247 Eigenvalues --- 0.02254 0.02276 0.02287 0.02305 0.02444 Eigenvalues --- 0.02465 0.02509 0.02704 0.03046 0.03876 Eigenvalues --- 0.04922 0.05063 0.05326 0.05561 0.05611 Eigenvalues --- 0.05695 0.05965 0.06457 0.06535 0.06854 Eigenvalues --- 0.07629 0.08336 0.08389 0.09310 0.12695 Eigenvalues --- 0.14718 0.15180 0.15600 0.15926 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16019 Eigenvalues --- 0.16027 0.16092 0.16174 0.16353 0.17199 Eigenvalues --- 0.17523 0.19247 0.19913 0.21940 0.22276 Eigenvalues --- 0.22741 0.23012 0.23312 0.23856 0.24041 Eigenvalues --- 0.24143 0.24707 0.24715 0.24944 0.25016 Eigenvalues --- 0.25184 0.25407 0.25864 0.26520 0.27473 Eigenvalues --- 0.27924 0.28882 0.29354 0.30579 0.31734 Eigenvalues --- 0.32380 0.32879 0.33900 0.34486 0.34512 Eigenvalues --- 0.34536 0.34640 0.34669 0.34908 0.35090 Eigenvalues --- 0.35457 0.35494 0.35501 0.35596 0.35671 Eigenvalues --- 0.35711 0.35767 0.36017 0.36091 0.36211 Eigenvalues --- 0.36512 0.40584 0.41484 0.41978 0.42722 Eigenvalues --- 0.43067 0.43442 0.44437 0.45652 0.46291 Eigenvalues --- 0.46573 0.46816 0.47452 0.47667 0.47852 Eigenvalues --- 0.47907 0.49020 0.49720 0.49944 0.51896 Eigenvalues --- 0.52890 0.53608 0.54705 0.56356 0.61459 Eigenvalues --- 0.64737 0.65194 1.28927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.05252477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65703305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06017 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09796 -0.00000 0.00000 0.00000 0.00000 2.09796 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84314 -0.00000 0.00000 -0.00001 -0.00001 -2.84315 D6 -0.75739 -0.00000 0.00000 -0.00001 -0.00001 -0.75740 D7 1.35580 -0.00000 0.00000 -0.00001 -0.00001 1.35580 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00000 -0.00000 -0.00000 -1.02796 D11 1.05839 -0.00000 0.00000 -0.00000 -0.00000 1.05839 D12 3.12152 -0.00000 0.00000 -0.00000 -0.00000 3.12152 D13 1.97336 0.00000 0.00000 -0.00001 -0.00001 1.97335 D14 -2.22348 -0.00000 0.00000 -0.00001 -0.00001 -2.22349 D15 -0.16035 -0.00000 0.00000 -0.00001 -0.00001 -0.16035 D16 -0.01600 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02902 -0.00000 0.00000 0.00000 0.00000 -3.02902 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13799 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00842 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 0.00000 0.00000 0.00000 0.00000 -0.92113 D31 1.25055 0.00000 0.00000 0.00000 0.00000 1.25055 D32 -2.98698 0.00000 0.00000 0.00000 0.00000 -2.98698 D33 -2.99194 0.00000 0.00000 0.00000 0.00000 -2.99194 D34 -0.82026 0.00000 0.00000 0.00000 0.00000 -0.82026 D35 1.22539 0.00000 0.00000 0.00000 0.00000 1.22540 D36 1.17490 -0.00000 0.00000 0.00000 0.00000 1.17490 D37 -2.93661 -0.00000 0.00000 0.00000 0.00000 -2.93661 D38 -0.89096 -0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 -0.00000 0.00000 0.00000 0.00000 1.23017 D40 -0.85398 -0.00000 0.00000 0.00000 0.00000 -0.85398 D41 -2.96117 -0.00000 0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 0.00000 0.00000 0.00000 0.00000 -2.99822 D43 1.20082 0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90638 -0.00000 0.00000 0.00000 0.00000 -0.90638 D45 -0.88802 0.00000 0.00000 0.00000 0.00000 -0.88802 D46 -2.97217 0.00000 0.00000 0.00000 0.00000 -2.97217 D47 1.20382 0.00000 0.00000 0.00000 0.00000 1.20382 D48 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D49 0.06364 0.00000 0.00000 0.00000 0.00000 0.06364 D50 1.14881 0.00000 0.00000 0.00000 0.00000 1.14881 D51 -1.99922 0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 -0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00001 0.00001 1.93001 D64 -1.22225 -0.00000 0.00000 0.00000 0.00000 -1.22224 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17096 D66 0.95997 -0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10474 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02619 -0.00000 0.00000 0.00000 0.00000 3.02619 D69 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D74 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13139 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92629 0.00000 0.00000 0.00001 0.00001 -2.92628 D90 0.21693 0.00000 0.00000 0.00001 0.00001 0.21694 D91 0.22998 0.00000 0.00000 0.00001 0.00001 0.22999 D92 -2.90999 0.00000 0.00000 0.00001 0.00001 -2.90997 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.226496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701336 2.596193 2 9 0 -3.549683 -0.999792 1.766540 3 9 0 -6.991868 -0.956867 -1.398954 4 8 0 -0.814835 0.236465 -1.265660 5 7 0 -2.119174 2.019128 0.700662 6 7 0 1.555768 -1.052692 0.249865 7 7 0 -1.848920 2.725757 -0.421613 8 7 0 -3.658747 3.572153 0.623484 9 7 0 8.633142 0.990349 -1.670459 10 6 0 -1.514148 -0.222375 -0.134593 11 6 0 -0.878718 -1.580861 0.288819 12 6 0 -1.367172 0.817517 1.004009 13 6 0 -2.998763 -0.433028 -0.467690 14 6 0 -0.818950 -2.561867 -0.886558 15 6 0 0.489496 -1.408408 0.897816 16 6 0 -3.943043 -0.806077 0.487351 17 6 0 -3.470919 -0.247512 -1.767018 18 6 0 2.659020 -0.984277 1.074837 19 6 0 -5.286139 -0.988390 0.208180 20 6 0 -4.810079 -0.419815 -2.100267 21 6 0 -3.203768 2.529766 1.300503 22 6 0 2.417582 -1.300393 2.383233 23 6 0 -5.695403 -0.787351 -1.100634 24 6 0 3.954069 -0.573985 0.498439 25 6 0 -2.799255 3.644583 -0.421999 26 6 0 5.152263 -0.726623 1.207326 27 6 0 3.990492 -0.016966 -0.785768 28 6 0 6.357692 -0.323916 0.655567 29 6 0 5.190524 0.387243 -1.349096 30 6 0 6.379743 0.236140 -0.627237 31 6 0 7.625940 0.652966 -1.204303 32 1 0 -1.530211 -1.997643 1.061675 33 1 0 -0.313019 1.081602 1.107497 34 1 0 -1.735189 0.429385 1.952601 35 1 0 -0.160319 -2.178883 -1.666820 36 1 0 -1.815102 -2.714653 -1.308497 37 1 0 -0.436400 -3.527084 -0.546688 38 1 0 -1.012709 1.183273 -1.366120 39 1 0 -2.758113 0.033293 -2.532455 40 1 0 -5.983041 -1.274838 0.985323 41 1 0 -5.163986 -0.273369 -3.113401 42 1 0 -3.613117 2.120654 2.212733 43 1 0 3.102498 -1.307217 3.218096 44 1 0 -2.866882 4.390548 -1.200618 45 1 0 5.152780 -1.174297 2.194853 46 1 0 3.064201 0.097211 -1.336073 47 1 0 7.280704 -0.446889 1.210455 48 1 0 5.210176 0.820185 -2.342763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599903 4.266376 6.292658 0.000000 5 N 5.073742 3.506613 6.083426 2.957298 0.000000 6 N 2.560114 5.326231 8.705738 3.094916 4.810873 7 N 5.960652 4.643310 6.400533 2.824592 1.353463 8 N 7.159239 4.713932 5.975949 4.773208 2.188179 9 N 9.348037 12.813854 15.748216 9.486648 11.058612 10 C 3.851070 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107307 6.372483 2.392313 3.829918 12 C 3.663069 2.940650 6.368663 2.407093 1.449619 13 C 5.014798 2.369919 4.133587 2.419611 2.855134 14 C 3.920867 4.115326 6.398710 2.823898 5.019498 15 C 1.745048 4.151701 7.838996 3.014551 4.311848 16 C 5.234237 1.352251 3.588345 3.734384 3.369538 17 C 6.251304 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247135 9.962933 4.363005 5.656111 19 C 6.542565 2.333216 2.343797 4.864672 4.395153 20 C 7.400016 4.108183 2.353820 4.133914 4.586351 21 C 5.942871 3.576958 5.813207 4.189442 1.340487 22 C 1.715562 6.006574 10.146955 5.111250 5.867915 23 C 7.497679 3.587469 1.341101 4.989526 4.889827 24 C 3.981616 7.622053 11.115765 5.148915 6.606770 25 C 7.097835 5.188744 6.301253 4.032983 2.089253 26 C 4.705642 8.724174 12.422787 6.530656 7.789073 27 C 4.968934 8.020877 11.039549 4.835876 6.609325 28 C 6.079628 9.992354 13.521554 7.446495 8.794836 29 C 6.287196 9.382019 12.256418 6.007831 7.765065 30 C 6.759444 10.288401 13.446887 7.222848 8.784870 31 C 8.190481 11.681270 14.707473 8.451268 10.023101 32 H 2.775281 2.360256 6.080099 3.304465 4.075740 33 H 3.334541 3.904168 7.419210 2.568648 2.075251 34 H 3.346047 2.317230 6.386492 3.352831 2.059631 35 H 4.387958 4.966488 6.945152 2.534408 5.202440 36 H 4.787583 3.924968 5.467805 3.116323 5.151491 37 H 3.827538 4.629337 7.092710 3.850251 5.928582 38 H 5.212933 4.584274 6.350718 0.972466 2.488876 39 H 6.458442 4.491682 4.493320 2.328600 3.847704 40 H 6.948978 2.570444 2.608374 5.836207 5.085343 41 H 8.352834 5.191097 2.597624 4.752808 5.391984 42 H 5.822939 3.152824 5.825065 4.845593 2.128035 43 H 2.452448 6.815647 11.105680 6.150815 6.683405 44 H 8.043891 6.190801 6.756455 4.633738 3.130106 45 H 4.439306 8.714745 12.667092 7.041153 8.081577 46 H 4.898182 7.387360 10.111358 3.882174 5.891471 47 H 6.780267 10.858739 14.518106 8.493284 9.731333 48 H 7.108243 9.845498 12.366833 6.148304 8.026162 6 7 8 9 10 6 N 0.000000 7 N 5.130250 0.000000 8 N 6.979968 2.254793 0.000000 9 N 7.612548 10.697891 12.767867 0.000000 10 C 3.203376 2.980929 4.424074 10.334267 0.000000 11 C 2.491427 4.471349 5.864650 10.046163 1.558375 12 C 3.551056 2.430197 3.603350 10.353209 1.548997 13 C 4.652164 3.361872 4.203298 11.780233 1.536037 14 C 3.034527 5.407030 6.926101 10.127921 2.553815 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509460 4.205404 4.389562 12.885796 2.574307 17 C 5.475739 3.644354 4.509946 12.167576 2.548410 18 C 1.379284 6.027042 7.802497 6.864833 4.411185 19 C 6.842337 5.099608 4.859983 14.184184 3.864219 20 C 6.815252 4.634756 4.967916 13.523812 3.842657 21 C 6.049052 2.199935 1.323606 12.300767 3.533921 22 C 2.314160 6.502314 7.984998 7.766151 4.791667 23 C 7.380633 5.253421 5.111343 14.449641 4.328432 24 C 2.458210 6.738655 8.669549 5.389340 5.515955 25 C 6.440654 1.321884 1.355362 11.802682 4.085029 26 C 3.736018 7.974267 9.821112 4.831786 6.818801 27 C 2.841328 6.461723 8.566133 4.832345 5.546826 28 C 4.873826 8.820958 10.747531 3.509326 7.912049 29 C 4.223925 7.475469 9.609595 3.509791 6.840999 30 C 5.069628 8.599498 10.651975 2.595179 7.922527 31 C 6.470770 9.730470 11.798586 1.159993 9.244009 32 H 3.327948 4.961071 5.978737 10.940128 2.140769 33 H 2.963632 2.720370 4.198929 9.367987 2.164683 34 H 3.990772 3.305019 3.917093 10.997434 2.197733 35 H 2.808371 5.334548 7.110478 9.347139 2.829928 36 H 4.068584 5.512328 6.830483 11.091612 2.771294 37 H 3.275034 6.411620 7.883653 10.194443 3.500352 38 H 3.769353 1.992636 4.082498 9.652579 1.934927 39 H 5.246927 3.540007 4.826450 11.463842 2.713403 40 H 7.577856 5.922431 5.387633 15.027211 4.725770 41 H 7.554734 5.218250 5.569389 13.929817 4.711392 42 H 6.374978 3.227742 2.152822 12.896807 3.924971 43 H 3.356717 7.350435 8.732394 7.730770 5.807824 44 H 7.161886 2.101101 2.150388 12.001361 4.923958 45 H 4.090997 8.430903 10.131190 5.633760 7.126037 46 H 2.472418 5.646614 7.817488 5.650010 4.744151 47 H 5.836490 9.802008 11.669140 3.492050 8.899943 48 H 4.856345 7.559951 9.748320 3.492513 7.153983 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166984 3.088382 1.393891 3.838018 4.492070 17 C 3.567042 3.638492 1.394848 3.628276 4.912627 18 C 3.672783 4.411543 5.890143 4.293267 2.217669 19 C 4.447795 4.387818 2.448942 4.861076 5.831808 20 C 4.744613 4.798033 2.438513 4.689412 6.168575 21 C 4.829764 2.528396 3.456397 6.032853 5.414016 22 C 3.915461 4.551063 6.181981 4.770534 2.436318 23 C 5.075499 5.073333 2.792495 5.193701 6.529356 24 C 4.941010 5.523359 7.021051 5.352719 3.585949 25 C 5.612396 3.475148 4.082744 6.531266 6.171751 26 C 6.160042 6.702891 8.326530 6.588464 4.722501 27 C 5.225870 5.710012 7.008850 5.442189 4.126444 28 C 7.353914 7.816508 9.424270 7.674032 5.972480 29 C 6.587253 6.980374 8.277327 6.710065 5.511137 30 C 7.538296 7.938114 9.403702 7.727695 6.302803 31 C 8.919003 9.261738 10.705434 9.041697 7.719909 32 H 1.093369 2.820467 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184147 2.624528 34 H 2.746417 1.088995 2.863247 4.224678 3.072341 35 H 2.167545 4.191448 3.541566 1.090542 2.755586 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780687 3.754841 39 H 3.754624 3.880245 2.130405 3.633756 4.938849 40 H 5.160705 5.067992 3.424296 5.641650 6.474507 41 H 5.625669 5.706039 3.422494 5.392160 7.024246 42 H 4.987945 2.864166 3.752784 6.272079 5.569086 43 H 4.950316 5.421682 7.181547 5.813784 3.495957 44 H 6.467530 4.458257 4.880723 7.254566 7.021153 45 H 6.338552 6.920637 8.607339 6.861633 4.845960 46 H 4.582883 5.062795 6.147746 4.727750 3.726426 47 H 8.289239 8.742260 10.415556 8.629890 6.866059 48 H 7.054423 7.379864 8.513115 7.064642 6.144330 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796699 0.000000 19 C 1.383865 2.783044 7.992288 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512207 4.146604 6.838985 4.231650 4.779697 22 C 6.655544 7.280631 1.367524 8.010963 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769770 1.475712 9.254050 9.142611 25 C 4.684394 4.172362 7.311609 5.295862 4.835218 26 C 9.124104 9.134305 2.510020 10.489378 10.501550 27 C 8.073693 7.529187 2.484021 9.380165 8.907314 28 C 10.313385 10.123059 3.780480 11.671353 11.503170 29 C 9.392475 8.694720 3.763646 10.680728 10.061195 30 C 10.434962 9.928169 4.269689 11.759685 11.305406 31 C 11.782694 11.147546 5.704852 13.092401 12.514319 32 H 2.751624 3.851079 4.310075 3.981713 4.821302 33 H 4.138235 4.472327 3.619660 5.461278 5.724294 34 H 2.923687 4.160109 4.698722 4.202658 5.157696 35 H 4.564433 3.834097 4.110042 5.586316 4.990236 36 H 3.375776 3.006452 5.356515 4.162738 3.855264 37 H 4.557374 4.631749 4.321671 5.525827 5.585498 38 H 3.997465 2.872396 4.913058 5.045468 4.186751 39 H 3.350796 1.082977 6.587362 3.865984 2.145381 40 H 2.151582 3.865429 8.647408 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413437 4.633233 7.090494 4.059975 5.146715 43 H 7.572830 8.317700 2.212356 8.917986 9.575037 44 H 5.568867 4.711397 8.037539 6.063868 5.265451 45 H 9.262028 9.535383 2.740325 10.627910 10.875471 46 H 7.296731 6.558379 2.673252 8.561042 7.928152 47 H 11.252751 11.158068 4.654797 12.618373 12.535894 48 H 9.717803 8.765436 4.630817 10.952209 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887815 0.000000 23 C 4.793430 8.844268 0.000000 24 C 7.842908 2.537895 9.783398 0.000000 25 C 2.091282 7.716054 5.337627 8.015666 0.000000 26 C 8.968612 3.031575 11.090637 1.400531 9.218935 27 C 7.911748 3.763482 9.721584 1.400280 7.722689 28 C 9.999048 4.411666 12.189180 2.421699 10.037918 29 C 9.059521 4.946474 10.951931 2.422017 8.677922 30 C 10.040945 5.207934 12.127686 2.794162 9.793549 31 C 11.272933 6.619141 13.399382 4.229347 10.874119 32 H 4.832728 4.221107 4.846567 5.693976 5.970466 33 H 3.238960 3.841560 6.110555 4.617355 3.884533 34 H 2.644533 4.519191 5.146453 5.957265 4.136237 35 H 6.343419 4.880600 5.735336 4.918560 6.513548 36 H 6.019900 5.791772 4.337561 6.413331 6.495715 37 H 6.910562 4.657017 5.955678 5.393450 7.551916 38 H 3.704681 5.656248 5.087383 5.588687 3.184518 39 H 4.595928 7.261579 3.369160 7.389756 4.182957 40 H 4.722150 8.516177 2.161388 9.973686 6.026421 41 H 5.584135 9.420612 2.144251 9.811966 5.309044 42 H 1.080325 6.935558 4.875532 8.213537 3.150641 43 H 7.626834 1.079885 9.814517 2.942675 8.520639 44 H 3.135540 8.553149 5.900946 8.605740 1.080410 45 H 9.184326 2.744576 11.344296 2.162199 9.659419 46 H 7.221932 4.025500 8.807301 2.146580 6.913718 47 H 10.899208 5.074823 13.184703 3.404353 11.000482 48 H 9.326871 5.884766 11.093183 3.404988 8.707327 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803835 6.149333 8.073741 7.527800 8.391041 33 H 5.757513 4.828200 6.832138 6.066793 6.965427 34 H 7.023446 6.362494 8.230703 7.672580 8.517337 35 H 6.212351 4.762287 7.163718 5.942850 7.048793 36 H 7.669799 6.423059 8.738863 7.661736 8.736520 37 H 6.492481 5.654685 7.606930 6.901311 7.786408 38 H 6.948180 5.177780 7.789842 6.254123 7.489416 39 H 8.782795 6.971163 9.663797 8.044032 9.336563 40 H 11.151001 10.207369 12.381707 11.535189 12.558735 41 H 11.193709 9.449237 12.122571 10.524497 11.819402 42 H 9.270907 8.448390 10.383530 9.653778 10.558128 43 H 2.929474 4.299326 4.257901 5.300027 5.282884 44 H 9.812763 8.162222 10.524465 8.998349 10.153223 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279809 3.311405 0.000000 34 H 9.881639 2.593497 1.778245 0.000000 35 H 8.298140 3.058454 4.283797 4.731119 0.000000 36 H 10.024220 2.492585 4.743926 4.530576 1.775881 37 H 9.105307 2.474358 4.898116 4.856640 1.774419 38 H 8.656424 4.034875 2.572680 3.479114 3.481534 39 H 10.486970 4.306996 4.508513 4.617249 3.520167 40 H 13.918163 4.511759 6.141407 4.678060 6.461831 41 H 12.964758 5.797301 6.571438 6.157506 5.546193 42 H 11.838355 4.756448 3.632054 2.540605 6.742311 43 H 6.622799 5.156436 4.671921 5.293438 5.938702 44 H 11.138620 6.907506 4.774802 5.187903 7.120410 45 H 4.583631 6.828204 6.012187 7.076341 6.644603 46 H 4.597357 5.589833 4.283186 5.827510 3.960748 47 H 2.675804 8.947581 7.746710 9.088728 8.163782 48 H 2.675812 8.059973 6.517540 8.175633 6.188176 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815710 0.000000 39 H 3.152547 4.691472 2.393580 0.000000 40 H 4.970553 6.179393 6.022939 4.948347 0.000000 41 H 4.520240 6.286871 4.733698 2.493945 4.298062 42 H 6.245968 7.042931 4.522056 5.254039 4.318847 43 H 6.830352 5.623630 6.644735 8.319409 9.355926 44 H 7.183436 8.308054 3.708364 4.557553 6.825348 45 H 7.949689 6.655118 7.500128 9.294512 11.201767 46 H 5.631602 5.100280 4.219198 5.944305 9.440551 47 H 9.706779 8.492871 8.836111 10.724635 13.291468 48 H 7.932170 7.349044 6.309514 8.009295 11.863953 41 42 43 44 45 41 H 0.000000 42 H 6.041874 0.000000 43 H 10.463816 7.606611 0.000000 44 H 5.539633 4.166563 9.360719 0.000000 45 H 11.637220 9.364719 2.295289 10.334975 0.000000 46 H 8.426107 7.827830 4.765956 7.323172 4.294920 47 H 13.175589 11.237089 4.714678 11.497286 2.454836 48 H 10.460066 10.014702 6.315956 8.904542 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293053763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871884958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2223. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2598 192. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000493 -0.000003319 -0.000002297 2 9 0.000000402 -0.000002287 -0.000000318 3 9 -0.000000386 0.000002006 0.000000435 4 8 -0.000000186 0.000001802 0.000000651 5 7 0.000000203 -0.000000792 0.000003300 6 7 -0.000000149 -0.000000372 -0.000001542 7 7 -0.000000159 0.000000435 0.000003972 8 7 0.000000215 -0.000001009 0.000005587 9 7 -0.000000413 0.000001897 -0.000000544 10 6 -0.000000160 0.000000141 0.000000222 11 6 0.000000003 -0.000000296 -0.000001829 12 6 0.000000314 -0.000001446 0.000001476 13 6 -0.000000113 0.000000649 0.000000322 14 6 -0.000000280 0.000001159 -0.000003050 15 6 0.000000361 -0.000001401 -0.000001940 16 6 0.000000190 -0.000000508 -0.000000141 17 6 -0.000000433 0.000002397 0.000000530 18 6 0.000000336 -0.000001459 -0.000001711 19 6 -0.000000114 -0.000000188 -0.000000094 20 6 -0.000000501 0.000002875 0.000000662 21 6 0.000000367 -0.000001655 0.000004283 22 6 0.000000526 -0.000003382 -0.000002173 23 6 -0.000000173 0.000001561 0.000000523 24 6 0.000000091 -0.000000791 -0.000001554 25 6 0.000000297 0.000000806 0.000005644 26 6 0.000000288 -0.000001736 -0.000002073 27 6 -0.000000158 0.000000905 -0.000000841 28 6 0.000000076 -0.000000967 -0.000001935 29 6 -0.000000143 0.000001507 -0.000000467 30 6 -0.000000082 0.000000625 -0.000001047 31 6 -0.000000302 0.000001332 -0.000000726 32 1 0.000000188 -0.000001392 -0.000002114 33 1 0.000000298 -0.000001477 0.000001574 34 1 0.000000456 -0.000002540 0.000001093 35 1 -0.000000449 0.000002162 -0.000002697 36 1 -0.000000384 0.000001725 -0.000003062 37 1 -0.000000202 0.000000691 -0.000004450 38 1 -0.000000258 0.000001795 0.000001897 39 1 -0.000000586 0.000003396 0.000000793 40 1 0.000000234 -0.000001170 -0.000000176 41 1 -0.000000705 0.000004230 0.000000948 42 1 0.000000550 -0.000002835 0.000003759 43 1 0.000000727 -0.000004347 -0.000002320 44 1 -0.000000175 0.000001653 0.000006570 45 1 0.000000468 -0.000003042 -0.000002531 46 1 -0.000000316 0.000001592 -0.000000497 47 1 0.000000258 -0.000001790 -0.000002098 48 1 -0.000000517 0.000002861 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000076 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= 1.82D-12 DEPred=-4.23D-12 R=-4.30D-01 Trust test=-4.30D-01 RLast= 3.34D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00192 0.00328 0.00342 0.00534 0.00622 Eigenvalues --- 0.00779 0.00919 0.01214 0.01395 0.01487 Eigenvalues --- 0.01648 0.01823 0.01900 0.02081 0.02101 Eigenvalues --- 0.02152 0.02159 0.02165 0.02194 0.02198 Eigenvalues --- 0.02208 0.02214 0.02218 0.02224 0.02248 Eigenvalues --- 0.02254 0.02277 0.02287 0.02303 0.02441 Eigenvalues --- 0.02466 0.02509 0.02707 0.03017 0.03880 Eigenvalues --- 0.04921 0.05058 0.05294 0.05553 0.05611 Eigenvalues --- 0.05692 0.05934 0.06430 0.06517 0.06895 Eigenvalues --- 0.07624 0.08340 0.08372 0.09304 0.12658 Eigenvalues --- 0.14680 0.15200 0.15593 0.15923 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16021 Eigenvalues --- 0.16031 0.16083 0.16187 0.16361 0.17225 Eigenvalues --- 0.17529 0.19182 0.19646 0.21942 0.22230 Eigenvalues --- 0.22720 0.22933 0.23303 0.23855 0.24020 Eigenvalues --- 0.24168 0.24689 0.24729 0.24974 0.25012 Eigenvalues --- 0.25179 0.25384 0.25852 0.26586 0.27390 Eigenvalues --- 0.27912 0.28872 0.29356 0.30592 0.31754 Eigenvalues --- 0.32406 0.32777 0.33706 0.34512 0.34533 Eigenvalues --- 0.34537 0.34616 0.34681 0.34877 0.35065 Eigenvalues --- 0.35440 0.35491 0.35502 0.35589 0.35655 Eigenvalues --- 0.35723 0.35760 0.36015 0.36101 0.36231 Eigenvalues --- 0.36425 0.40419 0.41462 0.41983 0.42704 Eigenvalues --- 0.43024 0.43475 0.44312 0.45604 0.46382 Eigenvalues --- 0.46526 0.46807 0.47476 0.47661 0.47835 Eigenvalues --- 0.47920 0.48856 0.49610 0.49874 0.51945 Eigenvalues --- 0.52852 0.53616 0.54667 0.56364 0.61351 Eigenvalues --- 0.64944 0.65384 1.28960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.52644276D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03629 0.96371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94510 0.00000 -0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 -0.00000 0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A51 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -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 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.526145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701333 2.596192 2 9 0 -3.549684 -0.999799 1.766538 3 9 0 -6.991867 -0.956865 -1.398958 4 8 0 -0.814835 0.236469 -1.265658 5 7 0 -2.119177 2.019127 0.700666 6 7 0 1.555769 -1.052693 0.249865 7 7 0 -1.848921 2.725758 -0.421607 8 7 0 -3.658750 3.572151 0.623489 9 7 0 8.633144 0.990342 -1.670463 10 6 0 -1.514148 -0.222374 -0.134592 11 6 0 -0.878718 -1.580861 0.288818 12 6 0 -1.367174 0.817516 1.004012 13 6 0 -2.998763 -0.433027 -0.467690 14 6 0 -0.818949 -2.561865 -0.886560 15 6 0 0.489497 -1.408407 0.897815 16 6 0 -3.943043 -0.806080 0.487349 17 6 0 -3.470918 -0.247507 -1.767018 18 6 0 2.659021 -0.984276 1.074837 19 6 0 -5.286139 -0.988393 0.208176 20 6 0 -4.810078 -0.419810 -2.100268 21 6 0 -3.203772 2.529763 1.300507 22 6 0 2.417582 -1.300390 2.383233 23 6 0 -5.695402 -0.787350 -1.100637 24 6 0 3.954070 -0.573985 0.498438 25 6 0 -2.799256 3.644584 -0.421992 26 6 0 5.152262 -0.726610 1.207331 27 6 0 3.990495 -0.016980 -0.785775 28 6 0 6.357691 -0.323905 0.655572 29 6 0 5.190527 0.387227 -1.349104 30 6 0 6.379744 0.236136 -0.627239 31 6 0 7.625942 0.652961 -1.204307 32 1 0 -1.530210 -1.997644 1.061674 33 1 0 -0.313022 1.081601 1.107502 34 1 0 -1.735192 0.429382 1.952603 35 1 0 -0.160319 -2.178879 -1.666822 36 1 0 -1.815101 -2.714651 -1.308499 37 1 0 -0.436398 -3.527082 -0.546692 38 1 0 -1.012708 1.183277 -1.366115 39 1 0 -2.758112 0.033301 -2.532454 40 1 0 -5.983041 -1.274843 0.985319 41 1 0 -5.163985 -0.273361 -3.113402 42 1 0 -3.613121 2.120650 2.212736 43 1 0 3.102497 -1.307214 3.218096 44 1 0 -2.866883 4.390550 -1.200610 45 1 0 5.152778 -1.174272 2.194863 46 1 0 3.064205 0.097187 -1.336084 47 1 0 7.280702 -0.446868 1.210464 48 1 0 5.210181 0.820157 -2.342776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073738 3.506614 6.083425 2.957297 0.000000 6 N 2.560114 5.326232 8.705739 3.094917 4.810876 7 N 5.960648 4.643312 6.400533 2.824591 1.353463 8 N 7.159236 4.713935 5.975948 4.773207 2.188179 9 N 9.348037 12.813857 15.748216 9.486648 11.058619 10 C 3.851068 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107306 6.372484 2.392313 3.829918 12 C 3.663066 2.940651 6.368662 2.407092 1.449619 13 C 5.014797 2.369919 4.133587 2.419611 2.855134 14 C 3.920869 4.115324 6.398710 2.823899 5.019498 15 C 1.745048 4.151701 7.838996 3.014551 4.311848 16 C 5.234236 1.352251 3.588345 3.734384 3.369538 17 C 6.251303 3.613608 3.610504 2.745974 3.613073 18 C 2.534346 6.247136 9.962934 4.363004 5.656112 19 C 6.542565 2.333216 2.343797 4.864672 4.395153 20 C 7.400016 4.108183 2.353820 4.133914 4.586349 21 C 5.942868 3.576960 5.813205 4.189441 1.340487 22 C 1.715562 6.006574 10.146956 5.111249 5.867913 23 C 7.497679 3.587469 1.341101 4.989526 4.889825 24 C 3.981616 7.622054 11.115766 5.148915 6.606773 25 C 7.097831 5.188746 6.301252 4.032982 2.089253 26 C 4.705642 8.724174 12.422787 6.530654 7.789070 27 C 4.968935 8.020881 11.039550 4.835879 6.609336 28 C 6.079628 9.992354 13.521554 7.446494 8.794835 29 C 6.287197 9.382022 12.256418 6.007833 7.765077 30 C 6.759445 10.288403 13.446887 7.222849 8.784876 31 C 8.190482 11.681273 14.707473 8.451269 10.023107 32 H 2.775281 2.360254 6.080101 3.304466 4.075740 33 H 3.334536 3.904169 7.419209 2.568648 2.075251 34 H 3.346045 2.317230 6.386491 3.352831 2.059631 35 H 4.387960 4.966486 6.945150 2.534409 5.202439 36 H 4.787584 3.924964 5.467805 3.116324 5.151491 37 H 3.827541 4.629335 7.092711 3.850252 5.928582 38 H 5.212929 4.584275 6.350718 0.972466 2.488876 39 H 6.458441 4.491682 4.493320 2.328600 3.847702 40 H 6.948978 2.570444 2.608374 5.836207 5.085343 41 H 8.352835 5.191097 2.597624 4.752808 5.391982 42 H 5.822937 3.152827 5.825062 4.845592 2.128035 43 H 2.452448 6.815647 11.105680 6.150813 6.683403 44 H 8.043886 6.190803 6.756455 4.633738 3.130106 45 H 4.439306 8.714743 12.667092 7.041151 8.081569 46 H 4.898183 7.387366 10.111359 3.882179 5.891490 47 H 6.780267 10.858739 14.518106 8.493282 9.731328 48 H 7.108244 9.845502 12.366833 6.148308 8.026179 6 7 8 9 10 6 N 0.000000 7 N 5.130252 0.000000 8 N 6.979971 2.254793 0.000000 9 N 7.612548 10.697897 12.767874 0.000000 10 C 3.203378 2.980929 4.424074 10.334269 0.000000 11 C 2.491427 4.471349 5.864650 10.046162 1.558375 12 C 3.551059 2.430197 3.603350 10.353214 1.548997 13 C 4.652165 3.361872 4.203297 11.780234 1.536037 14 C 3.034526 5.407030 6.926101 10.127919 2.553815 15 C 1.297424 4.929543 6.487617 8.869557 2.546985 16 C 5.509460 4.205405 4.389564 12.885797 2.574307 17 C 5.475739 3.644353 4.509944 12.167576 2.548410 18 C 1.379284 6.027042 7.802498 6.864833 4.411185 19 C 6.842337 5.099609 4.859984 14.184185 3.864219 20 C 6.815253 4.634755 4.967914 13.523811 3.842657 21 C 6.049055 2.199935 1.323606 12.300774 3.533921 22 C 2.314160 6.502311 7.984997 7.766152 4.791666 23 C 7.380633 5.253420 5.111342 14.449641 4.328432 24 C 2.458210 6.738657 8.669551 5.389340 5.515955 25 C 6.440655 1.321884 1.355362 11.802688 4.085029 26 C 3.736018 7.974262 9.821108 4.831787 6.818800 27 C 2.841327 6.461734 8.566145 4.832345 5.546830 28 C 4.873826 8.820954 10.747529 3.509326 7.912049 29 C 4.223924 7.475480 9.609608 3.509791 6.841003 30 C 5.069628 8.599502 10.651980 2.595179 7.922529 31 C 6.470770 9.730474 11.798592 1.159993 9.244011 32 H 3.327948 4.961071 5.978738 10.940128 2.140769 33 H 2.963635 2.720370 4.198929 9.367993 2.164683 34 H 3.990776 3.305019 3.917093 10.997440 2.197733 35 H 2.808370 5.334548 7.110478 9.347137 2.829928 36 H 4.068584 5.512329 6.830483 11.091610 2.771295 37 H 3.275032 6.411620 7.883653 10.194438 3.500352 38 H 3.769354 1.992635 4.082497 9.652581 1.934928 39 H 5.246928 3.540004 4.826447 11.463842 2.713403 40 H 7.577856 5.922432 5.387634 15.027212 4.725769 41 H 7.554734 5.218248 5.569385 13.929816 4.711392 42 H 6.374982 3.227743 2.152822 12.896815 3.924971 43 H 3.356717 7.350432 8.732391 7.730771 5.807823 44 H 7.161887 2.101101 2.150388 12.001367 4.923958 45 H 4.090999 8.430892 10.131179 5.633760 7.126035 46 H 2.472415 5.646633 7.817508 5.650010 4.744157 47 H 5.836491 9.802001 11.669133 3.492050 8.899942 48 H 4.856344 7.559968 9.748340 3.492513 7.153988 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166984 3.088382 1.393891 3.838016 4.492070 17 C 3.567043 3.638491 1.394848 3.628277 4.912628 18 C 3.672783 4.411544 5.890143 4.293267 2.217670 19 C 4.447795 4.387818 2.448942 4.861075 5.831808 20 C 4.744614 4.798032 2.438513 4.689413 6.168575 21 C 4.829764 2.528396 3.456396 6.032853 5.414017 22 C 3.915461 4.551062 6.181980 4.770535 2.436318 23 C 5.075499 5.073332 2.792495 5.193700 6.529357 24 C 4.941010 5.523362 7.021051 5.352719 3.585949 25 C 5.612396 3.475148 4.082744 6.531266 6.171750 26 C 6.160043 6.702889 8.326530 6.588468 4.722502 27 C 5.225869 5.710021 7.008852 5.442182 4.126443 28 C 7.353914 7.816508 9.424270 7.674034 5.972481 29 C 6.587252 6.980383 8.277329 6.710059 5.511137 30 C 7.538296 7.938119 9.403703 7.727693 6.302803 31 C 8.919003 9.261743 10.705434 9.041695 7.719909 32 H 1.093369 2.820466 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184148 2.624528 34 H 2.746417 1.088995 2.863246 4.224678 3.072342 35 H 2.167545 4.191448 3.541565 1.090542 2.755586 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424237 2.713673 3.780688 3.754840 39 H 3.754626 3.880244 2.130405 3.633759 4.938850 40 H 5.160705 5.067992 3.424296 5.641649 6.474507 41 H 5.625670 5.706038 3.422494 5.392162 7.024247 42 H 4.987946 2.864166 3.752783 6.272079 5.569087 43 H 4.950316 5.421680 7.181546 5.813785 3.495957 44 H 6.467530 4.458257 4.880723 7.254567 7.021153 45 H 6.338554 6.920631 8.607338 6.861641 4.845962 46 H 4.582881 5.062811 6.147749 4.727739 3.726425 47 H 8.289240 8.742257 10.415555 8.629894 6.866059 48 H 7.054421 7.379877 8.513118 7.064633 6.144329 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796699 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512207 4.146601 6.838986 4.231650 4.779694 22 C 6.655544 7.280630 1.367524 8.010963 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900531 7.769770 1.475712 9.254050 9.142611 25 C 4.684395 4.172361 7.311609 5.295864 4.835216 26 C 9.124104 9.134305 2.510020 10.489379 10.501550 27 C 8.073695 7.529188 2.484021 9.380166 8.907314 28 C 10.313385 10.123059 3.780480 11.671353 11.503169 29 C 9.392478 8.694720 3.763646 10.680729 10.061195 30 C 10.434963 9.928169 4.269689 11.759686 11.305405 31 C 11.782695 11.147546 5.704852 13.092402 12.514318 32 H 2.751624 3.851081 4.310075 3.981714 4.821303 33 H 4.138235 4.472326 3.619662 5.461278 5.724294 34 H 2.923686 4.160108 4.698724 4.202658 5.157694 35 H 4.564431 3.834097 4.110043 5.586314 4.990235 36 H 3.375773 3.006455 5.356516 4.162736 3.855266 37 H 4.557373 4.631751 4.321671 5.525826 5.585500 38 H 3.997465 2.872396 4.913057 5.045469 4.186751 39 H 3.350796 1.082977 6.587362 3.865984 2.145381 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413438 4.633230 7.090497 4.059975 5.146712 43 H 7.572830 8.317700 2.212356 8.917987 9.575037 44 H 5.568868 4.711396 8.037539 6.063869 5.265450 45 H 9.262027 9.535383 2.740325 10.627910 10.875471 46 H 7.296734 6.558381 2.673252 8.561044 7.928152 47 H 11.252750 11.158068 4.654797 12.618372 12.535894 48 H 9.717806 8.765436 4.630817 10.952211 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793428 8.844268 0.000000 24 C 7.842912 2.537895 9.783398 0.000000 25 C 2.091282 7.716052 5.337626 8.015668 0.000000 26 C 8.968609 3.031575 11.090637 1.400531 9.218930 27 C 7.911760 3.763484 9.721585 1.400280 7.722701 28 C 9.999046 4.411666 12.189180 2.421699 10.037914 29 C 9.059533 4.946475 10.951932 2.422017 8.677934 30 C 10.040951 5.207935 12.127687 2.794162 9.793553 31 C 11.272940 6.619141 13.399382 4.229347 10.874124 32 H 4.832728 4.221107 4.846568 5.693976 5.970466 33 H 3.238959 3.841558 6.110554 4.617358 3.884532 34 H 2.644533 4.519191 5.146452 5.957268 4.136237 35 H 6.343418 4.880601 5.735334 4.918560 6.513548 36 H 6.019900 5.791773 4.337560 6.413331 6.495716 37 H 6.910563 4.657019 5.955679 5.393448 7.551916 38 H 3.704680 5.656245 5.087383 5.588686 3.184518 39 H 4.595925 7.261579 3.369160 7.389756 4.182954 40 H 4.722151 8.516178 2.161388 9.973687 6.026423 41 H 5.584132 9.420612 2.144251 9.811966 5.309041 42 H 1.080325 6.935558 4.875530 8.213541 3.150641 43 H 7.626832 1.079885 9.814517 2.942675 8.520636 44 H 3.135540 8.553146 5.900946 8.605741 1.080410 45 H 9.184317 2.744574 11.344296 2.162199 9.659407 46 H 7.221951 4.025502 8.807302 2.146580 6.913738 47 H 10.899203 5.074823 13.184703 3.404353 11.000475 48 H 9.326889 5.884767 11.093184 3.404988 8.707346 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803836 6.149332 8.073742 7.527799 8.391041 33 H 5.757510 4.828212 6.832137 6.066804 6.965433 34 H 7.023445 6.362503 8.230704 7.672590 8.517342 35 H 6.212356 4.762280 7.163721 5.942844 7.048791 36 H 7.669802 6.423054 8.738866 7.661731 8.736518 37 H 6.492485 5.654675 7.606933 6.901301 7.786404 38 H 6.948176 5.177785 7.789839 6.254128 7.489417 39 H 8.782795 6.971163 9.663797 8.044031 9.336563 40 H 11.151001 10.207371 12.381707 11.535191 12.558736 41 H 11.193709 9.449237 12.122571 10.524497 11.819402 42 H 9.270905 8.448403 10.383530 9.653791 10.558134 43 H 2.929473 4.299328 4.257900 5.300029 5.282885 44 H 9.812757 8.162233 10.524460 8.998361 10.153227 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279815 3.311404 0.000000 34 H 9.881644 2.593497 1.778245 0.000000 35 H 8.298138 3.058454 4.283798 4.731119 0.000000 36 H 10.024219 2.492585 4.743926 4.530575 1.775881 37 H 9.105302 2.474358 4.898116 4.856640 1.774419 38 H 8.656425 4.034876 2.572679 3.479113 3.481534 39 H 10.486969 4.306998 4.508512 4.617248 3.520168 40 H 13.918164 4.511759 6.141407 4.678059 6.461828 41 H 12.964757 5.797303 6.571437 6.157505 5.546193 42 H 11.838363 4.756448 3.632055 2.540605 6.742311 43 H 6.622800 5.156436 4.671918 5.293437 5.938704 44 H 11.138625 6.907507 4.774802 5.187903 7.120410 45 H 4.583631 6.828206 6.012178 7.076336 6.644611 46 H 4.597357 5.589831 4.283205 5.827524 3.960735 47 H 2.675805 8.947582 7.746706 9.088726 8.163788 48 H 2.675812 8.059972 6.517556 8.175646 6.188166 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152551 4.691474 2.393580 0.000000 40 H 4.970550 6.179392 6.022940 4.948347 0.000000 41 H 4.520243 6.286873 4.733698 2.493945 4.298062 42 H 6.245967 7.042932 4.522056 5.254036 4.318848 43 H 6.830353 5.623631 6.644731 8.319408 9.355926 44 H 7.183437 8.308054 3.708364 4.557550 6.825351 45 H 7.949696 6.655128 7.500122 9.294512 11.201767 46 H 5.631592 5.100263 4.219208 5.944305 9.440553 47 H 9.706784 8.492876 8.836107 10.724634 13.291467 48 H 7.932161 7.349031 6.309522 8.009295 11.863956 41 42 43 44 45 41 H 0.000000 42 H 6.041871 0.000000 43 H 10.463816 7.606611 0.000000 44 H 5.539631 4.166563 9.360715 0.000000 45 H 11.637221 9.364712 2.295284 10.334963 0.000000 46 H 8.426107 7.827849 4.765959 7.323192 4.294920 47 H 13.175589 11.237085 4.714677 11.497277 2.454836 48 H 10.460064 10.014720 6.315958 8.904561 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292660893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871492110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3178 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000524 -0.000003382 -0.000002266 2 9 0.000000394 -0.000002263 -0.000000332 3 9 -0.000000356 0.000002000 0.000000452 4 8 -0.000000149 0.000001729 0.000000663 5 7 0.000000306 -0.000000814 0.000003297 6 7 -0.000000076 -0.000000294 -0.000001593 7 7 -0.000000174 0.000000447 0.000004017 8 7 0.000000183 -0.000000933 0.000005614 9 7 -0.000000419 0.000001909 -0.000000525 10 6 -0.000000153 0.000000178 0.000000179 11 6 -0.000000004 -0.000000330 -0.000001827 12 6 0.000000306 -0.000001413 0.000001546 13 6 -0.000000104 0.000000653 0.000000302 14 6 -0.000000277 0.000001176 -0.000003046 15 6 0.000000309 -0.000001372 -0.000001911 16 6 0.000000109 -0.000000534 -0.000000128 17 6 -0.000000414 0.000002355 0.000000548 18 6 0.000000307 -0.000001518 -0.000001754 19 6 -0.000000030 -0.000000166 -0.000000011 20 6 -0.000000501 0.000002865 0.000000664 21 6 0.000000359 -0.000001622 0.000004251 22 6 0.000000515 -0.000003354 -0.000002188 23 6 -0.000000231 0.000001583 0.000000443 24 6 0.000000099 -0.000000776 -0.000001543 25 6 0.000000229 0.000000761 0.000005608 26 6 0.000000245 -0.000001820 -0.000002069 27 6 -0.000000168 0.000000932 -0.000000791 28 6 0.000000136 -0.000001101 -0.000001811 29 6 -0.000000314 0.000001629 -0.000000541 30 6 -0.000000170 0.000000598 -0.000000994 31 6 -0.000000123 0.000001381 -0.000000825 32 1 0.000000182 -0.000001375 -0.000002140 33 1 0.000000296 -0.000001480 0.000001582 34 1 0.000000477 -0.000002544 0.000001094 35 1 -0.000000439 0.000002164 -0.000002715 36 1 -0.000000372 0.000001736 -0.000003050 37 1 -0.000000208 0.000000698 -0.000004437 38 1 -0.000000287 0.000001783 0.000001903 39 1 -0.000000595 0.000003369 0.000000785 40 1 0.000000212 -0.000001153 -0.000000179 41 1 -0.000000702 0.000004210 0.000000938 42 1 0.000000582 -0.000002838 0.000003753 43 1 0.000000712 -0.000004360 -0.000002319 44 1 -0.000000175 0.000001635 0.000006560 45 1 0.000000492 -0.000003100 -0.000002611 46 1 -0.000000304 0.000001668 -0.000000462 47 1 0.000000286 -0.000001860 -0.000002139 48 1 -0.000000512 0.000002946 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001811 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 0.000000061 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= -4.55D-13 DEPred=-1.53D-11 R= 2.98D-02 Trust test= 2.98D-02 RLast= 2.39D-05 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00131 0.00322 0.00383 0.00516 0.00599 Eigenvalues --- 0.00764 0.00940 0.01179 0.01375 0.01495 Eigenvalues --- 0.01663 0.01824 0.01903 0.02087 0.02100 Eigenvalues --- 0.02151 0.02159 0.02162 0.02191 0.02199 Eigenvalues --- 0.02206 0.02212 0.02215 0.02226 0.02247 Eigenvalues --- 0.02254 0.02275 0.02287 0.02302 0.02447 Eigenvalues --- 0.02464 0.02508 0.02710 0.03161 0.03879 Eigenvalues --- 0.04919 0.05048 0.05360 0.05545 0.05611 Eigenvalues --- 0.05695 0.06003 0.06451 0.06544 0.06855 Eigenvalues --- 0.07622 0.08326 0.08448 0.09312 0.12619 Eigenvalues --- 0.14752 0.15099 0.15600 0.15936 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16017 Eigenvalues --- 0.16030 0.16087 0.16187 0.16322 0.17218 Eigenvalues --- 0.17462 0.19291 0.20036 0.21940 0.22300 Eigenvalues --- 0.22754 0.23037 0.23354 0.23815 0.24043 Eigenvalues --- 0.24175 0.24714 0.24735 0.24960 0.25024 Eigenvalues --- 0.25184 0.25429 0.25884 0.26566 0.27484 Eigenvalues --- 0.27934 0.28869 0.29376 0.30631 0.31791 Eigenvalues --- 0.32445 0.32871 0.33549 0.34513 0.34534 Eigenvalues --- 0.34572 0.34609 0.34670 0.34892 0.35091 Eigenvalues --- 0.35444 0.35490 0.35505 0.35579 0.35655 Eigenvalues --- 0.35736 0.35745 0.36009 0.36095 0.36241 Eigenvalues --- 0.36359 0.40524 0.41538 0.41977 0.42717 Eigenvalues --- 0.43089 0.43467 0.44569 0.45695 0.46313 Eigenvalues --- 0.46488 0.46826 0.47455 0.47658 0.47825 Eigenvalues --- 0.47911 0.48900 0.49644 0.50005 0.51890 Eigenvalues --- 0.52804 0.53629 0.54719 0.56380 0.61191 Eigenvalues --- 0.64877 0.65260 1.28914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.82931688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56902 0.43098 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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3.14000 D116 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.409192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701338 2.596192 2 9 0 -3.549684 -0.999790 1.766540 3 9 0 -6.991867 -0.956863 -1.398956 4 8 0 -0.814833 0.236464 -1.265659 5 7 0 -2.119170 2.019126 0.700664 6 7 0 1.555767 -1.052695 0.249865 7 7 0 -1.848918 2.725754 -0.421612 8 7 0 -3.658741 3.572153 0.623489 9 7 0 8.633138 0.990355 -1.670459 10 6 0 -1.514147 -0.222377 -0.134593 11 6 0 -0.878720 -1.580864 0.288818 12 6 0 -1.367170 0.817515 1.004009 13 6 0 -2.998763 -0.433027 -0.467690 14 6 0 -0.818953 -2.561869 -0.886559 15 6 0 0.489496 -1.408412 0.897815 16 6 0 -3.943043 -0.806075 0.487350 17 6 0 -3.470917 -0.247512 -1.767019 18 6 0 2.659019 -0.984279 1.074837 19 6 0 -5.286140 -0.988387 0.208178 20 6 0 -4.810077 -0.419814 -2.100268 21 6 0 -3.203763 2.529766 1.300507 22 6 0 2.417581 -1.300397 2.383232 23 6 0 -5.695402 -0.787348 -1.100636 24 6 0 3.954067 -0.573985 0.498439 25 6 0 -2.799249 3.644583 -0.421995 26 6 0 5.152261 -0.726613 1.207330 27 6 0 3.990491 -0.016974 -0.785772 28 6 0 6.357688 -0.323905 0.655571 29 6 0 5.190522 0.387237 -1.349100 30 6 0 6.379740 0.236143 -0.627237 31 6 0 7.625937 0.652971 -1.204304 32 1 0 -1.530213 -1.997644 1.061675 33 1 0 -0.313016 1.081598 1.107497 34 1 0 -1.735186 0.429382 1.952602 35 1 0 -0.160323 -2.178886 -1.666822 36 1 0 -1.815106 -2.714654 -1.308497 37 1 0 -0.436404 -3.527087 -0.546690 38 1 0 -1.012706 1.183272 -1.366118 39 1 0 -2.758111 0.033292 -2.532456 40 1 0 -5.983042 -1.274833 0.985322 41 1 0 -5.163984 -0.273368 -3.113403 42 1 0 -3.613110 2.120655 2.212738 43 1 0 3.102497 -1.307221 3.218095 44 1 0 -2.866878 4.390548 -1.200614 45 1 0 5.152778 -1.174281 2.194859 46 1 0 3.064201 0.097196 -1.336080 47 1 0 7.280700 -0.446870 1.210462 48 1 0 5.210174 0.820172 -2.342769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073738 3.506610 6.083427 2.957297 0.000000 6 N 2.560114 5.326231 8.705737 3.094914 4.810870 7 N 5.960649 4.643306 6.400531 2.824590 1.353463 8 N 7.159235 4.713929 5.975951 4.773208 2.188179 9 N 9.348037 12.813852 15.748212 9.486642 11.058605 10 C 3.851068 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107307 6.372483 2.392313 3.829917 12 C 3.663065 2.940649 6.368664 2.407092 1.449619 13 C 5.014797 2.369919 4.133587 2.419612 2.855134 14 C 3.920868 4.115327 6.398708 2.823899 5.019498 15 C 1.745048 4.151702 7.838996 3.014550 4.311847 16 C 5.234237 1.352251 3.588345 3.734385 3.369537 17 C 6.251303 3.613608 3.610504 2.745975 3.613077 18 C 2.534346 6.247135 9.962932 4.363002 5.656107 19 C 6.542565 2.333216 2.343797 4.864673 4.395153 20 C 7.400015 4.108183 2.353820 4.133915 4.586353 21 C 5.942866 3.576955 5.813211 4.189442 1.340487 22 C 1.715562 6.006574 10.146955 5.111248 5.867911 23 C 7.497678 3.587469 1.341101 4.989527 4.889827 24 C 3.981616 7.622052 11.115763 5.148911 6.606765 25 C 7.097832 5.188741 6.301254 4.032983 2.089253 26 C 4.705642 8.724172 12.422785 6.530651 7.789063 27 C 4.968934 8.020876 11.039546 4.835872 6.609323 28 C 6.079628 9.992352 13.521552 7.446489 8.794826 29 C 6.287197 9.382017 12.256415 6.007827 7.765063 30 C 6.759445 10.288399 13.446884 7.222843 8.784863 31 C 8.190482 11.681268 14.707469 8.451263 10.023093 32 H 2.775281 2.360257 6.080099 3.304465 4.075739 33 H 3.334538 3.904168 7.419210 2.568646 2.075251 34 H 3.346043 2.317230 6.386495 3.352831 2.059631 35 H 4.387960 4.966488 6.945149 2.534409 5.202439 36 H 4.787583 3.924968 5.467803 3.116325 5.151491 37 H 3.827540 4.629338 7.092708 3.850252 5.928581 38 H 5.212931 4.584273 6.350718 0.972466 2.488876 39 H 6.458441 4.491683 4.493320 2.328601 3.847707 40 H 6.948978 2.570444 2.608374 5.836208 5.085342 41 H 8.352833 5.191097 2.597624 4.752809 5.391987 42 H 5.822935 3.152822 5.825071 4.845593 2.128035 43 H 2.452448 6.815646 11.105679 6.150812 6.683401 44 H 8.043888 6.190797 6.756455 4.633739 3.130106 45 H 4.439306 8.714743 12.667091 7.041148 8.081565 46 H 4.898182 7.387360 10.111355 3.882172 5.891475 47 H 6.780267 10.858737 14.518104 8.493278 9.731320 48 H 7.108244 9.845497 12.366829 6.148300 8.026162 6 7 8 9 10 6 N 0.000000 7 N 5.130247 0.000000 8 N 6.979965 2.254792 0.000000 9 N 7.612548 10.697884 12.767857 0.000000 10 C 3.203375 2.980927 4.424074 10.334263 0.000000 11 C 2.491427 4.471348 5.864649 10.046162 1.558375 12 C 3.551053 2.430197 3.603350 10.353203 1.548997 13 C 4.652163 3.361869 4.203298 11.780229 1.536037 14 C 3.034529 5.407029 6.926101 10.127924 2.553815 15 C 1.297424 4.929543 6.487616 8.869556 2.546985 16 C 5.509459 4.205400 4.389561 12.885792 2.574307 17 C 5.475737 3.644353 4.509949 12.167572 2.548410 18 C 1.379284 6.027039 7.802492 6.864833 4.411183 19 C 6.842336 5.099605 4.859983 14.184181 3.864219 20 C 6.815251 4.634755 4.967920 13.523807 3.842658 21 C 6.049049 2.199935 1.323606 12.300758 3.533921 22 C 2.314160 6.502311 7.984994 7.766152 4.791666 23 C 7.380632 5.253418 5.111344 14.449637 4.328432 24 C 2.458210 6.738650 8.669542 5.389340 5.515952 25 C 6.440651 1.321884 1.355362 11.802673 4.085029 26 C 3.736018 7.974258 9.821101 4.831786 6.818798 27 C 2.841327 6.461723 8.566131 4.832345 5.546825 28 C 4.873826 8.820948 10.747519 3.509326 7.912045 29 C 4.223924 7.475467 9.609592 3.509791 6.840997 30 C 5.069628 8.599491 10.651966 2.595179 7.922524 31 C 6.470770 9.730463 11.798577 1.159993 9.244006 32 H 3.327948 4.961069 5.978736 10.940128 2.140769 33 H 2.963628 2.720371 4.198929 9.367980 2.164683 34 H 3.990769 3.305020 3.917093 10.997428 2.197733 35 H 2.808373 5.334547 7.110478 9.347142 2.829928 36 H 4.068585 5.512327 6.830484 11.091615 2.771295 37 H 3.275036 6.411619 7.883653 10.194446 3.500352 38 H 3.769351 1.992635 4.082498 9.652573 1.934927 39 H 5.246925 3.540007 4.826454 11.463838 2.713404 40 H 7.577855 5.922427 5.387631 15.027208 4.725769 41 H 7.554732 5.218250 5.569393 13.929812 4.711392 42 H 6.374975 3.227742 2.152822 12.896798 3.924972 43 H 3.356717 7.350433 8.732389 7.730771 5.807823 44 H 7.161884 2.101101 2.150388 12.001351 4.923957 45 H 4.090999 8.430892 10.131175 5.633759 7.126034 46 H 2.472416 5.646619 7.817492 5.650010 4.744150 47 H 5.836491 9.801996 11.669124 3.492050 8.899938 48 H 4.856344 7.559952 9.748321 3.492513 7.153981 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075547 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838017 4.492070 17 C 3.567041 3.638493 1.394848 3.628274 4.912627 18 C 3.672783 4.411539 5.890141 4.293269 2.217669 19 C 4.447795 4.387818 2.448942 4.861075 5.831808 20 C 4.744612 4.798034 2.438513 4.689410 6.168574 21 C 4.829763 2.528396 3.456398 6.032853 5.414015 22 C 3.915461 4.551059 6.181979 4.770535 2.436318 23 C 5.075498 5.073333 2.792495 5.193699 6.529356 24 C 4.941010 5.523354 7.021048 5.352722 3.585948 25 C 5.612396 3.475148 4.082744 6.531267 6.171750 26 C 6.160043 6.702883 8.326528 6.588469 4.722502 27 C 5.225869 5.710010 7.008848 5.442188 4.126443 28 C 7.353914 7.816501 9.424267 7.674036 5.972480 29 C 6.587252 6.980371 8.277324 6.710064 5.511137 30 C 7.538296 7.938108 9.403699 7.727697 6.302803 31 C 8.919003 9.261732 10.705430 9.041699 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184147 2.624527 34 H 2.746416 1.088995 2.863248 4.224678 3.072340 35 H 2.167545 4.191448 3.541565 1.090542 2.755586 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780688 3.754841 39 H 3.754624 3.880246 2.130405 3.633755 4.938848 40 H 5.160705 5.067992 3.424296 5.641650 6.474507 41 H 5.625668 5.706041 3.422494 5.392158 7.024246 42 H 4.987945 2.864166 3.752787 6.272080 5.569085 43 H 4.950316 5.421678 7.181545 5.813785 3.495957 44 H 6.467530 4.458257 4.880722 7.254567 7.021153 45 H 6.338554 6.920628 8.607336 6.861641 4.845961 46 H 4.582881 5.062798 6.147744 4.727746 3.726425 47 H 8.289240 8.742250 10.415553 8.629896 6.866059 48 H 7.054421 7.379864 8.513112 7.064640 6.144329 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796697 0.000000 19 C 1.383865 2.783044 7.992288 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512206 4.146608 6.838980 4.231651 4.779701 22 C 6.655544 7.280629 1.367524 8.010963 8.550804 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900528 7.769767 1.475712 9.254048 9.142608 25 C 4.684392 4.172365 7.311605 5.295862 4.835220 26 C 9.124102 9.134302 2.510020 10.489377 10.501548 27 C 8.073691 7.529184 2.484021 9.380163 8.907311 28 C 10.313382 10.123056 3.780480 11.671351 11.503166 29 C 9.392473 8.694716 3.763646 10.680725 10.061191 30 C 10.434959 9.928165 4.269689 11.759683 11.305402 31 C 11.782691 11.147542 5.704852 13.092398 12.514315 32 H 2.751625 3.851078 4.310075 3.981714 4.821301 33 H 4.138235 4.472327 3.619656 5.461279 5.724295 34 H 2.923688 4.160111 4.698718 4.202660 5.157698 35 H 4.564432 3.834095 4.110044 5.586315 4.990233 36 H 3.375775 3.006451 5.356517 4.162737 3.855262 37 H 4.557374 4.631748 4.321674 5.525827 5.585496 38 H 3.997464 2.872397 4.913055 5.045468 4.186751 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647407 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413439 4.633238 7.090489 4.059978 5.146721 43 H 7.572830 8.317699 2.212356 8.917986 9.575036 44 H 5.568864 4.711399 8.037536 6.063866 5.265452 45 H 9.262026 9.535381 2.740325 10.627909 10.875469 46 H 7.296730 6.558376 2.673252 8.561040 7.928149 47 H 11.252748 11.158065 4.654797 12.618370 12.535891 48 H 9.717801 8.765432 4.630817 10.952207 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793433 8.844267 0.000000 24 C 7.842902 2.537895 9.783396 0.000000 25 C 2.091282 7.716051 5.337628 8.015660 0.000000 26 C 8.968601 3.031575 11.090635 1.400531 9.218924 27 C 7.911746 3.763483 9.721581 1.400280 7.722688 28 C 9.999036 4.411666 12.189177 2.421699 10.037906 29 C 9.059518 4.946475 10.951928 2.422017 8.677919 30 C 10.040937 5.207935 12.127683 2.794162 9.793540 31 C 11.272924 6.619141 13.399379 4.229347 10.874110 32 H 4.832727 4.221107 4.846567 5.693976 5.970465 33 H 3.238959 3.841557 6.110555 4.617349 3.884532 34 H 2.644533 4.519187 5.146455 5.957260 4.136237 35 H 6.343419 4.880601 5.735334 4.918563 6.513549 36 H 6.019901 5.791773 4.337559 6.413333 6.495716 37 H 6.910562 4.657019 5.955677 5.393454 7.551916 38 H 3.704682 5.656245 5.087383 5.588682 3.184519 39 H 4.595933 7.261578 3.369160 7.389753 4.182961 40 H 4.722151 8.516177 2.161388 9.973685 6.026419 41 H 5.584140 9.420611 2.144251 9.811963 5.309047 42 H 1.080325 6.935553 4.875537 8.213530 3.150641 43 H 7.626828 1.079885 9.814516 2.942675 8.520635 44 H 3.135540 8.553147 5.900946 8.605735 1.080410 45 H 9.184312 2.744575 11.344294 2.162199 9.659405 46 H 7.221935 4.025502 8.807298 2.146580 6.913722 47 H 10.899194 5.074823 13.184701 3.404353 11.000467 48 H 9.326870 5.884767 11.093179 3.404988 8.707327 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803836 6.149332 8.073742 7.527799 8.391041 33 H 5.757503 4.828198 6.832128 6.066790 6.965420 34 H 7.023438 6.362492 8.230696 7.672577 8.517331 35 H 6.212357 4.762286 7.163723 5.942850 7.048795 36 H 7.669803 6.423058 8.738868 7.661736 8.736522 37 H 6.492489 5.654684 7.606937 6.901310 7.786412 38 H 6.948173 5.177777 7.789835 6.254119 7.489410 39 H 8.782792 6.971159 9.663793 8.044027 9.336559 40 H 11.151000 10.207367 12.381705 11.535187 12.558733 41 H 11.193706 9.449234 12.122568 10.524493 11.819398 42 H 9.270895 8.448388 10.383519 9.653774 10.558120 43 H 2.929473 4.299328 4.257900 5.300029 5.282885 44 H 9.812753 8.162221 10.524453 8.998347 10.153215 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279802 3.311404 0.000000 34 H 9.881633 2.593496 1.778245 0.000000 35 H 8.298143 3.058454 4.283796 4.731119 0.000000 36 H 10.024223 2.492585 4.743926 4.530576 1.775881 37 H 9.105310 2.474358 4.898115 4.856639 1.774419 38 H 8.656417 4.034875 2.572679 3.479114 3.481535 39 H 10.486965 4.306996 4.508513 4.617251 3.520164 40 H 13.918160 4.511760 6.141407 4.678061 6.461829 41 H 12.964754 5.797301 6.571439 6.157509 5.546190 42 H 11.838346 4.756448 3.632054 2.540605 6.742312 43 H 6.622799 5.156436 4.671917 5.293433 5.938704 44 H 11.138611 6.907505 4.774802 5.187903 7.120411 45 H 4.583631 6.828206 6.012175 7.076332 6.644610 46 H 4.597357 5.589831 4.283189 5.827511 3.960743 47 H 2.675804 8.947582 7.746699 9.088718 8.163789 48 H 2.675812 8.059972 6.517539 8.175633 6.188173 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152545 4.691470 2.393582 0.000000 40 H 4.970552 6.179393 6.022938 4.948347 0.000000 41 H 4.520238 6.286868 4.733699 2.493945 4.298062 42 H 6.245969 7.042932 4.522057 5.254044 4.318850 43 H 6.830353 5.623631 6.644732 8.319407 9.355925 44 H 7.183437 8.308054 3.708364 4.557556 6.825346 45 H 7.949696 6.655129 7.500121 9.294509 11.201766 46 H 5.631598 5.100274 4.219198 5.944301 9.440549 47 H 9.706785 8.492880 8.836103 10.724631 13.291466 48 H 7.932167 7.349041 6.309511 8.009291 11.863951 41 42 43 44 45 41 H 0.000000 42 H 6.041881 0.000000 43 H 10.463815 7.606605 0.000000 44 H 5.539636 4.166564 9.360715 0.000000 45 H 11.637219 9.364705 2.295286 10.334962 0.000000 46 H 8.426103 7.827833 4.765958 7.323177 4.294920 47 H 13.175586 11.237074 4.714677 11.497271 2.454836 48 H 10.460060 10.014702 6.315958 8.904543 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627182 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296377641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875208791 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2225 2124. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000003629 -0.000002349 2 9 0.000000383 -0.000002286 -0.000000353 3 9 -0.000000380 0.000002008 0.000000442 4 8 -0.000000292 0.000001667 0.000000575 5 7 0.000000106 -0.000000846 0.000003211 6 7 0.000000021 -0.000000561 -0.000001592 7 7 0.000000244 0.000000821 0.000004282 8 7 0.000000332 -0.000000703 0.000005760 9 7 -0.000000458 0.000001859 -0.000000519 10 6 -0.000000045 0.000000163 0.000000230 11 6 0.000000014 -0.000000418 -0.000001791 12 6 0.000000309 -0.000001361 0.000001468 13 6 -0.000000087 0.000000655 0.000000225 14 6 -0.000000276 0.000001139 -0.000003051 15 6 0.000000154 -0.000000992 -0.000001833 16 6 0.000000178 -0.000000558 -0.000000077 17 6 -0.000000424 0.000002461 0.000000584 18 6 0.000000301 -0.000001503 -0.000001738 19 6 -0.000000066 -0.000000192 -0.000000044 20 6 -0.000000475 0.000002880 0.000000669 21 6 0.000000281 -0.000001686 0.000004123 22 6 0.000000504 -0.000003127 -0.000002156 23 6 -0.000000191 0.000001544 0.000000459 24 6 0.000000108 -0.000000849 -0.000001564 25 6 -0.000000121 0.000000326 0.000005465 26 6 0.000000216 -0.000001693 -0.000002038 27 6 -0.000000195 0.000000843 -0.000000797 28 6 0.000000107 -0.000001107 -0.000001679 29 6 -0.000000377 0.000001561 -0.000000596 30 6 -0.000000226 0.000000565 -0.000000993 31 6 0.000000081 0.000001474 -0.000000914 32 1 0.000000194 -0.000001406 -0.000002150 33 1 0.000000294 -0.000001489 0.000001607 34 1 0.000000439 -0.000002527 0.000001080 35 1 -0.000000433 0.000002181 -0.000002721 36 1 -0.000000365 0.000001730 -0.000003050 37 1 -0.000000204 0.000000692 -0.000004448 38 1 -0.000000291 0.000001804 0.000001902 39 1 -0.000000564 0.000003421 0.000000809 40 1 0.000000222 -0.000001186 -0.000000181 41 1 -0.000000714 0.000004235 0.000000953 42 1 0.000000541 -0.000002852 0.000003746 43 1 0.000000715 -0.000004359 -0.000002326 44 1 -0.000000146 0.000001632 0.000006586 45 1 0.000000480 -0.000003042 -0.000002589 46 1 -0.000000280 0.000001630 -0.000000464 47 1 0.000000294 -0.000001810 -0.000002131 48 1 -0.000000488 0.000002892 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000071 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= 6.91D-11 DEPred=-7.41D-12 R=-9.33D+00 Trust test=-9.33D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00186 0.00309 0.00330 0.00515 0.00651 Eigenvalues --- 0.00805 0.00916 0.01250 0.01346 0.01475 Eigenvalues --- 0.01625 0.01818 0.01919 0.02075 0.02101 Eigenvalues --- 0.02152 0.02159 0.02161 0.02191 0.02197 Eigenvalues --- 0.02208 0.02213 0.02216 0.02221 0.02251 Eigenvalues --- 0.02254 0.02277 0.02288 0.02303 0.02442 Eigenvalues --- 0.02466 0.02510 0.02720 0.03009 0.03876 Eigenvalues --- 0.04917 0.05091 0.05330 0.05552 0.05611 Eigenvalues --- 0.05692 0.05918 0.06457 0.06532 0.06986 Eigenvalues --- 0.07589 0.08277 0.08393 0.09307 0.12639 Eigenvalues --- 0.14627 0.15184 0.15548 0.15928 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16017 Eigenvalues --- 0.16031 0.16068 0.16201 0.16335 0.17192 Eigenvalues --- 0.17398 0.19220 0.19843 0.21943 0.22203 Eigenvalues --- 0.22691 0.22895 0.23259 0.23816 0.24006 Eigenvalues --- 0.24127 0.24688 0.24727 0.24997 0.25059 Eigenvalues --- 0.25162 0.25367 0.25835 0.26591 0.27267 Eigenvalues --- 0.27970 0.28887 0.29379 0.30517 0.31776 Eigenvalues --- 0.32368 0.32850 0.33507 0.34512 0.34527 Eigenvalues --- 0.34568 0.34629 0.34738 0.34872 0.35047 Eigenvalues --- 0.35442 0.35488 0.35509 0.35564 0.35638 Eigenvalues --- 0.35719 0.35751 0.36011 0.36093 0.36229 Eigenvalues --- 0.36386 0.40477 0.41510 0.41974 0.42715 Eigenvalues --- 0.43090 0.43488 0.44214 0.45552 0.46214 Eigenvalues --- 0.46493 0.46824 0.47474 0.47634 0.47764 Eigenvalues --- 0.47931 0.48697 0.49452 0.49905 0.51930 Eigenvalues --- 0.52787 0.53622 0.54677 0.56365 0.61252 Eigenvalues --- 0.64896 0.65737 1.29060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.57968048D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46530 0.53470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 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0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 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0.00000 0.00000 -0.75740 D7 1.35579 -0.00000 0.00000 0.00000 0.00000 1.35580 D8 3.03744 -0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 -0.00000 0.00000 -0.00000 0.00983 D10 -1.02796 -0.00000 -0.00000 -0.00000 -0.00001 -1.02796 D11 1.05839 -0.00000 -0.00000 -0.00001 -0.00001 1.05838 D12 3.12152 -0.00000 -0.00000 -0.00000 -0.00001 3.12152 D13 1.97335 -0.00000 -0.00000 -0.00001 -0.00001 1.97334 D14 -2.22348 -0.00000 -0.00000 -0.00001 -0.00001 -2.22350 D15 -0.16035 -0.00000 -0.00000 -0.00001 -0.00001 -0.16036 D16 -0.01600 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02902 0.00000 -0.00000 0.00001 0.00001 -3.02901 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13798 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 0.00000 -3.13409 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 -0.00000 -0.00000 -0.92113 D31 1.25055 -0.00000 0.00000 -0.00000 -0.00000 1.25054 D32 -2.98698 -0.00000 0.00000 -0.00000 -0.00000 -2.98699 D33 -2.99194 -0.00000 -0.00000 -0.00000 -0.00000 -2.99194 D34 -0.82026 -0.00000 -0.00000 -0.00000 -0.00000 -0.82027 D35 1.22539 -0.00000 -0.00000 -0.00000 -0.00000 1.22539 D36 1.17490 -0.00000 -0.00000 -0.00000 -0.00000 1.17489 D37 -2.93661 -0.00000 -0.00000 -0.00000 -0.00000 -2.93662 D38 -0.89096 -0.00000 -0.00000 -0.00000 -0.00000 -0.89096 D39 1.23017 -0.00000 -0.00000 0.00000 -0.00000 1.23017 D40 -0.85398 -0.00000 -0.00000 0.00000 -0.00000 -0.85398 D41 -2.96117 -0.00000 -0.00000 0.00000 -0.00000 -2.96117 D42 -2.99822 0.00000 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-3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 -0.00000 -0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 D64 -1.22224 -0.00000 -0.00000 -0.00000 -0.00001 -1.22225 D65 -2.17096 -0.00000 -0.00000 -0.00000 -0.00000 -2.17096 D66 0.95998 -0.00000 -0.00000 -0.00000 -0.00001 0.95997 D67 -0.10474 -0.00000 -0.00000 -0.00000 -0.00000 -0.10474 D68 3.02620 -0.00000 -0.00000 -0.00000 -0.00001 3.02619 D69 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D70 3.13088 0.00000 -0.00000 0.00000 0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D74 0.01624 -0.00000 0.00000 -0.00000 0.00000 0.01624 D75 0.00277 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92628 -0.00000 -0.00000 0.00001 0.00001 -2.92628 D90 0.21694 -0.00000 -0.00000 0.00001 0.00001 0.21694 D91 0.22998 -0.00000 -0.00000 0.00001 0.00001 0.22999 D92 -2.90998 -0.00000 -0.00000 0.00001 0.00000 -2.90998 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.314132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763183 -1.701323 2.596198 2 9 0 -3.549686 -0.999803 1.766536 3 9 0 -6.991861 -0.956875 -1.398970 4 8 0 -0.814832 0.236477 -1.265649 5 7 0 -2.119184 2.019130 0.700671 6 7 0 1.555770 -1.052685 0.249869 7 7 0 -1.848924 2.725764 -0.421599 8 7 0 -3.658769 3.572142 0.623481 9 7 0 8.633148 0.990321 -1.670476 10 6 0 -1.514148 -0.222369 -0.134587 11 6 0 -0.878716 -1.580854 0.288824 12 6 0 -1.367180 0.817521 1.004018 13 6 0 -2.998762 -0.433025 -0.467689 14 6 0 -0.818947 -2.561859 -0.886553 15 6 0 0.489499 -1.408399 0.897821 16 6 0 -3.943043 -0.806083 0.487346 17 6 0 -3.470914 -0.247503 -1.767018 18 6 0 2.659023 -0.984270 1.074839 19 6 0 -5.286137 -0.988401 0.208169 20 6 0 -4.810072 -0.419810 -2.100272 21 6 0 -3.203789 2.529756 1.300502 22 6 0 2.417586 -1.300383 2.383236 23 6 0 -5.695398 -0.787355 -1.100644 24 6 0 3.954072 -0.573983 0.498438 25 6 0 -2.799265 3.644583 -0.421992 26 6 0 5.152267 -0.726620 1.207325 27 6 0 3.990496 -0.016971 -0.785772 28 6 0 6.357696 -0.323920 0.655562 29 6 0 5.190528 0.387230 -1.349104 30 6 0 6.379747 0.236128 -0.627245 31 6 0 7.625945 0.652945 -1.204316 32 1 0 -1.530208 -1.997636 1.061681 33 1 0 -0.313028 1.081608 1.107511 34 1 0 -1.735199 0.429385 1.952609 35 1 0 -0.160319 -2.178873 -1.666816 36 1 0 -1.815099 -2.714648 -1.308490 37 1 0 -0.436394 -3.527075 -0.546684 38 1 0 -1.012706 1.183284 -1.366106 39 1 0 -2.758107 0.033309 -2.532452 40 1 0 -5.983041 -1.274855 0.985309 41 1 0 -5.163976 -0.273359 -3.113407 42 1 0 -3.613144 2.120639 2.212726 43 1 0 3.102502 -1.307207 3.218098 44 1 0 -2.866891 4.390550 -1.200610 45 1 0 5.152784 -1.174288 2.194855 46 1 0 3.064204 0.097205 -1.336077 47 1 0 7.280708 -0.446893 1.210450 48 1 0 5.210180 0.820166 -2.342774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599898 4.266376 6.292659 0.000000 5 N 5.073739 3.506617 6.083427 2.957297 0.000000 6 N 2.560114 5.326234 8.705737 3.094913 4.810879 7 N 5.960646 4.643316 6.400538 2.824592 1.353463 8 N 7.159239 4.713932 5.975935 4.773202 2.188179 9 N 9.348037 12.813863 15.748213 9.486648 11.058636 10 C 3.851068 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107303 6.372483 2.392313 3.829917 12 C 3.663066 2.940652 6.368664 2.407092 1.449619 13 C 5.014799 2.369919 4.133587 2.419612 2.855133 14 C 3.920868 4.115317 6.398704 2.823901 5.019498 15 C 1.745048 4.151702 7.838996 3.014548 4.311850 16 C 5.234240 1.352251 3.588344 3.734385 3.369540 17 C 6.251305 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247140 9.962934 4.363001 5.656118 19 C 6.542569 2.333216 2.343797 4.864673 4.395156 20 C 7.400019 4.108183 2.353820 4.133915 4.586348 21 C 5.942872 3.576957 5.813195 4.189437 1.340487 22 C 1.715562 6.006580 10.146958 5.111245 5.867919 23 C 7.497682 3.587469 1.341101 4.989527 4.889827 24 C 3.981616 7.622059 11.115764 5.148912 6.606782 25 C 7.097831 5.188748 6.301250 4.032979 2.089253 26 C 4.705642 8.724181 12.422787 6.530652 7.789084 27 C 4.968934 8.020884 11.039547 4.835875 6.609342 28 C 6.079628 9.992362 13.521553 7.446492 8.794851 29 C 6.287197 9.382026 12.256415 6.007831 7.765086 30 C 6.759445 10.288409 13.446885 7.222847 8.784889 31 C 8.190482 11.681279 14.707470 8.451268 10.023122 32 H 2.775281 2.360251 6.080102 3.304466 4.075737 33 H 3.334535 3.904170 7.419210 2.568647 2.075251 34 H 3.346048 2.317233 6.386493 3.352831 2.059631 35 H 4.387960 4.966480 6.945142 2.534411 5.202440 36 H 4.787583 3.924955 5.467798 3.116330 5.151490 37 H 3.827540 4.629328 7.092706 3.850253 5.928581 38 H 5.212926 4.584276 6.350721 0.972466 2.488875 39 H 6.458442 4.491683 4.493320 2.328601 3.847699 40 H 6.948983 2.570444 2.608374 5.836208 5.085346 41 H 8.352837 5.191097 2.597624 4.752810 5.391981 42 H 5.822944 3.152819 5.825046 4.845587 2.128035 43 H 2.452448 6.815654 11.105684 6.150809 6.683409 44 H 8.043886 6.190805 6.756454 4.633735 3.130106 45 H 4.439306 8.714751 12.667093 7.041149 8.081585 46 H 4.898182 7.387366 10.111355 3.882174 5.891490 47 H 6.780268 10.858747 14.518106 8.493282 9.731347 48 H 7.108244 9.845505 12.366829 6.148305 8.026185 6 7 8 9 10 6 N 0.000000 7 N 5.130253 0.000000 8 N 6.979974 2.254793 0.000000 9 N 7.612547 10.697910 12.767900 0.000000 10 C 3.203378 2.980929 4.424068 10.334272 0.000000 11 C 2.491426 4.471349 5.864645 10.046162 1.558375 12 C 3.551063 2.430197 3.603350 10.353228 1.548997 13 C 4.652164 3.361874 4.203287 11.780235 1.536037 14 C 3.034525 5.407032 6.926093 10.127913 2.553815 15 C 1.297424 4.929543 6.487617 8.869556 2.546985 16 C 5.509461 4.205409 4.389556 12.885800 2.574307 17 C 5.475737 3.644355 4.509929 12.167573 2.548410 18 C 1.379284 6.027045 7.802507 6.864833 4.411186 19 C 6.842337 5.099615 4.859975 14.184187 3.864219 20 C 6.815251 4.634758 4.967898 13.523807 3.842658 21 C 6.049060 2.199935 1.323606 12.300799 3.533916 22 C 2.314160 6.502312 7.985006 7.766152 4.791667 23 C 7.380632 5.253425 5.111328 14.449639 4.328432 24 C 2.458210 6.738662 8.669565 5.389340 5.515957 25 C 6.440657 1.321884 1.355363 11.802707 4.085027 26 C 3.736018 7.974272 9.821129 4.831787 6.818803 27 C 2.841328 6.461736 8.566153 4.832345 5.546831 28 C 4.873825 8.820967 10.747553 3.509326 7.912052 29 C 4.223924 7.475485 9.609621 3.509791 6.841004 30 C 5.069627 8.599512 10.652001 2.595179 7.922532 31 C 6.470769 9.730486 11.798616 1.159993 9.244014 32 H 3.327948 4.961070 5.978731 10.940127 2.140769 33 H 2.963641 2.720368 4.198932 9.368010 2.164683 34 H 3.990781 3.305020 3.917094 10.997455 2.197733 35 H 2.808370 5.334550 7.110470 9.347131 2.829927 36 H 4.068583 5.512332 6.830473 11.091605 2.771295 37 H 3.275030 6.411622 7.883646 10.194428 3.500352 38 H 3.769351 1.992636 4.082493 9.652584 1.934928 39 H 5.246926 3.540004 4.826431 11.463837 2.713404 40 H 7.577856 5.922438 5.387628 15.027215 4.725769 41 H 7.554731 5.218251 5.569367 13.929809 4.711392 42 H 6.374988 3.227743 2.152822 12.896842 3.924965 43 H 3.356717 7.350433 8.732404 7.730772 5.807825 44 H 7.161888 2.101101 2.150388 12.001385 4.923955 45 H 4.090998 8.430904 10.131204 5.633760 7.126039 46 H 2.472417 5.646629 7.817508 5.650010 4.744156 47 H 5.836490 9.802016 11.669162 3.492050 8.899946 48 H 4.856344 7.559971 9.748349 3.492513 7.153989 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166982 3.088384 1.393891 3.838010 4.492071 17 C 3.567043 3.638491 1.394848 3.628276 4.912628 18 C 3.672783 4.411550 5.890144 4.293265 2.217669 19 C 4.447793 4.387819 2.448942 4.861068 5.831809 20 C 4.744614 4.798033 2.438513 4.689410 6.168575 21 C 4.829759 2.528396 3.456386 6.032846 5.414018 22 C 3.915461 4.551066 6.181982 4.770533 2.436318 23 C 5.075498 5.073333 2.792495 5.193695 6.529357 24 C 4.941009 5.523370 7.021052 5.352716 3.585948 25 C 5.612393 3.475148 4.082740 6.531263 6.171750 26 C 6.160042 6.702901 8.326532 6.588461 4.722501 27 C 5.225869 5.710027 7.008851 5.442183 4.126443 28 C 7.353913 7.816521 9.424271 7.674027 5.972480 29 C 6.587252 6.980391 8.277329 6.710057 5.511137 30 C 7.538295 7.938130 9.403704 7.727688 6.302802 31 C 8.919002 9.261756 10.705435 9.041690 7.719909 32 H 1.093369 2.820464 2.635077 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184149 2.624529 34 H 2.746417 1.088995 2.863247 4.224677 3.072345 35 H 2.167545 4.191449 3.541560 1.090542 2.755586 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726291 38 H 3.224470 2.424237 2.713673 3.780690 3.754838 39 H 3.754628 3.880243 2.130405 3.633762 4.938849 40 H 5.160703 5.067994 3.424296 5.641641 6.474508 41 H 5.625671 5.706038 3.422494 5.392160 7.024247 42 H 4.987940 2.864166 3.752771 6.272069 5.569089 43 H 4.950316 5.421685 7.181549 5.813783 3.495957 44 H 6.467528 4.458257 4.880720 7.254564 7.021152 45 H 6.338552 6.920644 8.607340 6.861632 4.845960 46 H 4.582882 5.062812 6.147747 4.727744 3.726426 47 H 8.289239 8.742272 10.415558 8.629885 6.866058 48 H 7.054422 7.379884 8.513116 7.064634 6.144330 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796698 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512200 4.146589 6.838997 4.231642 4.779681 22 C 6.655549 7.280631 1.367524 8.010967 8.550806 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769768 1.475712 9.254052 9.142608 25 C 4.684394 4.172354 7.311614 5.295863 4.835210 26 C 9.124108 9.134304 2.510020 10.489381 10.501549 27 C 8.073696 7.529184 2.484021 9.380166 8.907310 28 C 10.313389 10.123058 3.780480 11.671356 11.503167 29 C 9.392479 8.694717 3.763646 10.680729 10.061191 30 C 10.434966 9.928167 4.269689 11.759687 11.305402 31 C 11.782698 11.147543 5.704852 13.092403 12.514315 32 H 2.751623 3.851083 4.310075 3.981714 4.821306 33 H 4.138236 4.472326 3.619670 5.461279 5.724294 34 H 2.923688 4.160109 4.698733 4.202660 5.157695 35 H 4.564424 3.834093 4.110041 5.586306 4.990230 36 H 3.375765 3.006455 5.356514 4.162727 3.855264 37 H 4.557368 4.631751 4.321667 5.525820 5.585499 38 H 3.997467 2.872397 4.913055 5.045471 4.186753 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413425 4.633216 7.090510 4.059961 5.146695 43 H 7.572836 8.317701 2.212356 8.917992 9.575039 44 H 5.568868 4.711390 8.037542 6.063870 5.265444 45 H 9.262031 9.535383 2.740325 10.627914 10.875470 46 H 7.296733 6.558376 2.673252 8.561042 7.928148 47 H 11.252755 11.158066 4.654797 12.618376 12.535892 48 H 9.717806 8.765432 4.630817 10.952210 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887825 0.000000 23 C 4.793417 8.844270 0.000000 24 C 7.842926 2.537895 9.783397 0.000000 25 C 2.091282 7.716056 5.337624 8.015676 0.000000 26 C 8.968631 3.031576 11.090637 1.400531 9.218945 27 C 7.911769 3.763483 9.721582 1.400280 7.722705 28 C 9.999070 4.411667 12.189179 2.421699 10.037932 29 C 9.059546 4.946474 10.951929 2.422017 8.677942 30 C 10.040971 5.207935 12.127685 2.794162 9.793567 31 C 11.272962 6.619142 13.399380 4.229347 10.874141 32 H 4.832721 4.221107 4.846569 5.693976 5.970463 33 H 3.238963 3.841563 6.110555 4.617369 3.884533 34 H 2.644534 4.519199 5.146454 5.957278 4.136237 35 H 6.343412 4.880600 5.735327 4.918557 6.513545 36 H 6.019890 5.791771 4.337554 6.413328 6.495712 37 H 6.910556 4.657015 5.955675 5.393443 7.551913 38 H 3.704677 5.656242 5.087386 5.588685 3.184515 39 H 4.595913 7.261578 3.369160 7.389753 4.182945 40 H 4.722145 8.516183 2.161388 9.973689 6.026424 41 H 5.584118 9.420613 2.144251 9.811963 5.309034 42 H 1.080325 6.935572 4.875514 8.213558 3.150641 43 H 7.626845 1.079885 9.814521 2.942675 8.520642 44 H 3.135540 8.553149 5.900944 8.605748 1.080410 45 H 9.184341 2.744576 11.344297 2.162199 9.659425 46 H 7.221952 4.025501 8.807298 2.146580 6.913734 47 H 10.899231 5.074824 13.184703 3.404353 11.000496 48 H 9.326898 5.884767 11.093180 3.404988 8.707350 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803835 6.149332 8.073740 7.527799 8.391041 33 H 5.757525 4.828220 6.832153 6.066815 6.965447 34 H 7.023459 6.362510 8.230719 7.672599 8.517355 35 H 6.212350 4.762280 7.163714 5.942843 7.048787 36 H 7.669796 6.423054 8.738859 7.661730 8.736514 37 H 6.492474 5.654674 7.606921 6.901298 7.786396 38 H 6.948178 5.177782 7.789842 6.254127 7.489418 39 H 8.782792 6.971159 9.663793 8.044027 9.336558 40 H 11.151005 10.207371 12.381711 11.535191 12.558739 41 H 11.193705 9.449231 12.122566 10.524490 11.819396 42 H 9.270930 8.448414 10.383558 9.653806 10.558157 43 H 2.929475 4.299327 4.257902 5.300028 5.282886 44 H 9.812771 8.162236 10.524477 8.998367 10.153240 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279830 3.311401 0.000000 34 H 9.881658 2.593493 1.778245 0.000000 35 H 8.298133 3.058454 4.283801 4.731120 0.000000 36 H 10.024214 2.492585 4.743927 4.530574 1.775881 37 H 9.105293 2.474359 4.898117 4.856639 1.774419 38 H 8.656427 4.034875 2.572678 3.479113 3.481536 39 H 10.486965 4.307002 4.508511 4.617249 3.520168 40 H 13.918167 4.511758 6.141409 4.678062 6.461819 41 H 12.964751 5.797306 6.571437 6.157506 5.546188 42 H 11.838388 4.756439 3.632059 2.540606 6.742303 43 H 6.622800 5.156436 4.671923 5.293446 5.938702 44 H 11.138641 6.907503 4.774802 5.187903 7.120407 45 H 4.583631 6.828204 6.012194 7.076352 6.644603 46 H 4.597357 5.589833 4.283208 5.827527 3.960741 47 H 2.675804 8.947580 7.746725 9.088743 8.163779 48 H 2.675812 8.059972 6.517564 8.175653 6.188167 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152557 4.691478 2.393581 0.000000 40 H 4.970539 6.179384 6.022942 4.948347 0.000000 41 H 4.520243 6.286873 4.733700 2.493945 4.298062 42 H 6.245953 7.042923 4.522052 5.254022 4.318835 43 H 6.830351 5.623627 6.644729 8.319408 9.355933 44 H 7.183435 8.308052 3.708361 4.557541 6.825353 45 H 7.949687 6.655114 7.500124 9.294510 11.201772 46 H 5.631597 5.100268 4.219203 5.944300 9.440552 47 H 9.706776 8.492862 8.836110 10.724631 13.291473 48 H 7.932163 7.349030 6.309520 8.009289 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041854 0.000000 43 H 10.463817 7.606629 0.000000 44 H 5.539624 4.166564 9.360719 0.000000 45 H 11.637218 9.364740 2.295289 10.334979 0.000000 46 H 8.426101 7.827852 4.765957 7.323186 4.294920 47 H 13.175585 11.237117 4.714679 11.497297 2.454836 48 H 10.460057 10.014732 6.315957 8.904564 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292633085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871464069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2704 1546. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3486. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2391 902. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000524 -0.000003465 -0.000002317 2 9 0.000000388 -0.000002241 -0.000000333 3 9 -0.000000379 0.000002025 0.000000447 4 8 -0.000000319 0.000001681 0.000000604 5 7 0.000000117 -0.000000858 0.000003232 6 7 -0.000000065 -0.000000470 -0.000001555 7 7 -0.000000149 0.000000335 0.000003937 8 7 0.000000366 -0.000000698 0.000005743 9 7 -0.000000351 0.000001995 -0.000000547 10 6 -0.000000027 0.000000095 0.000000236 11 6 0.000000000 -0.000000327 -0.000001792 12 6 0.000000265 -0.000001366 0.000001458 13 6 -0.000000120 0.000000676 0.000000235 14 6 -0.000000267 0.000001152 -0.000003082 15 6 0.000000267 -0.000001280 -0.000001916 16 6 0.000000208 -0.000000532 -0.000000066 17 6 -0.000000409 0.000002368 0.000000568 18 6 0.000000266 -0.000001455 -0.000001713 19 6 -0.000000101 -0.000000112 -0.000000051 20 6 -0.000000443 0.000002842 0.000000649 21 6 0.000000479 -0.000001568 0.000004238 22 6 0.000000549 -0.000003319 -0.000002173 23 6 -0.000000210 0.000001588 0.000000481 24 6 0.000000109 -0.000000857 -0.000001567 25 6 0.000000034 0.000000616 0.000005672 26 6 0.000000309 -0.000001746 -0.000002055 27 6 -0.000000143 0.000000902 -0.000000900 28 6 0.000000094 -0.000000988 -0.000001881 29 6 -0.000000158 0.000001538 -0.000000470 30 6 -0.000000053 0.000000685 -0.000001078 31 6 -0.000000428 0.000001232 -0.000000689 32 1 0.000000203 -0.000001410 -0.000002143 33 1 0.000000298 -0.000001471 0.000001617 34 1 0.000000452 -0.000002531 0.000001077 35 1 -0.000000441 0.000002161 -0.000002701 36 1 -0.000000378 0.000001735 -0.000003051 37 1 -0.000000209 0.000000698 -0.000004451 38 1 -0.000000275 0.000001819 0.000001893 39 1 -0.000000562 0.000003341 0.000000779 40 1 0.000000219 -0.000001134 -0.000000167 41 1 -0.000000711 0.000004200 0.000000940 42 1 0.000000581 -0.000002797 0.000003774 43 1 0.000000728 -0.000004339 -0.000002318 44 1 -0.000000161 0.000001622 0.000006571 45 1 0.000000468 -0.000003060 -0.000002556 46 1 -0.000000293 0.000001608 -0.000000477 47 1 0.000000251 -0.000001791 -0.000002108 48 1 -0.000000521 0.000002899 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000124 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -5.09D-11 DEPred=-1.31D-11 R= 3.88D+00 Trust test= 3.88D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00290 0.00397 0.00479 0.00656 Eigenvalues --- 0.00773 0.00931 0.01146 0.01363 0.01493 Eigenvalues --- 0.01698 0.01856 0.01936 0.02094 0.02100 Eigenvalues --- 0.02150 0.02156 0.02169 0.02190 0.02200 Eigenvalues --- 0.02209 0.02215 0.02219 0.02231 0.02248 Eigenvalues --- 0.02261 0.02276 0.02287 0.02309 0.02457 Eigenvalues --- 0.02508 0.02586 0.02707 0.03125 0.03884 Eigenvalues --- 0.04938 0.05034 0.05314 0.05532 0.05612 Eigenvalues --- 0.05688 0.05960 0.06433 0.06525 0.06891 Eigenvalues --- 0.07608 0.08357 0.08425 0.09310 0.12515 Eigenvalues --- 0.14780 0.15178 0.15664 0.15931 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16024 Eigenvalues --- 0.16035 0.16065 0.16187 0.16326 0.17198 Eigenvalues --- 0.17671 0.19145 0.19569 0.21951 0.22260 Eigenvalues --- 0.22753 0.22991 0.23392 0.23889 0.24028 Eigenvalues --- 0.24241 0.24707 0.24803 0.24889 0.25087 Eigenvalues --- 0.25185 0.25410 0.25870 0.26649 0.27262 Eigenvalues --- 0.27979 0.28803 0.29334 0.30547 0.31801 Eigenvalues --- 0.32419 0.32533 0.33146 0.34417 0.34513 Eigenvalues --- 0.34535 0.34584 0.34670 0.34846 0.35064 Eigenvalues --- 0.35405 0.35489 0.35508 0.35568 0.35645 Eigenvalues --- 0.35729 0.35765 0.36014 0.36108 0.36233 Eigenvalues --- 0.36270 0.40299 0.41299 0.41982 0.42709 Eigenvalues --- 0.43036 0.43480 0.44443 0.45670 0.46302 Eigenvalues --- 0.46463 0.46821 0.47447 0.47649 0.47784 Eigenvalues --- 0.47925 0.48778 0.49523 0.49988 0.51889 Eigenvalues --- 0.52761 0.53673 0.54718 0.56366 0.60955 Eigenvalues --- 0.64753 0.65237 1.28831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.44707925D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79231 0.20769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 0.00000 0.00000 1.92579 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04237 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 -0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A73 2.07772 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.806178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763171 -1.701354 2.596177 2 9 0 -3.549684 -0.999768 1.766538 3 9 0 -6.991872 -0.956836 -1.398953 4 8 0 -0.814833 0.236466 -1.265668 5 7 0 -2.119159 2.019118 0.700679 6 7 0 1.555767 -1.052710 0.249853 7 7 0 -1.848933 2.725747 -0.421603 8 7 0 -3.658730 3.572149 0.623545 9 7 0 8.633137 0.990369 -1.670445 10 6 0 -1.514145 -0.222379 -0.134603 11 6 0 -0.878721 -1.580872 0.288798 12 6 0 -1.367155 0.817504 1.004007 13 6 0 -2.998762 -0.433022 -0.467696 14 6 0 -0.818954 -2.561868 -0.886586 15 6 0 0.489493 -1.408427 0.897800 16 6 0 -3.943045 -0.806058 0.487348 17 6 0 -3.470917 -0.247513 -1.767024 18 6 0 2.659015 -0.984288 1.074829 19 6 0 -5.286142 -0.988362 0.208179 20 6 0 -4.810079 -0.419808 -2.100272 21 6 0 -3.203735 2.529760 1.300551 22 6 0 2.417572 -1.300404 2.383225 23 6 0 -5.695405 -0.787329 -1.100636 24 6 0 3.954065 -0.573990 0.498436 25 6 0 -2.799265 3.644576 -0.421960 26 6 0 5.152247 -0.726541 1.207363 27 6 0 3.990500 -0.017051 -0.785805 28 6 0 6.357675 -0.323829 0.655608 29 6 0 5.190532 0.387162 -1.349131 30 6 0 6.379738 0.236146 -0.627232 31 6 0 7.625935 0.652979 -1.204294 32 1 0 -1.530217 -1.997656 1.061650 33 1 0 -0.313000 1.081586 1.107482 34 1 0 -1.735160 0.429366 1.952601 35 1 0 -0.160315 -2.178884 -1.666841 36 1 0 -1.815104 -2.714643 -1.308532 37 1 0 -0.436414 -3.527091 -0.546721 38 1 0 -1.012721 1.183270 -1.366130 39 1 0 -2.758110 0.033281 -2.532465 40 1 0 -5.983047 -1.274798 0.985324 41 1 0 -5.163985 -0.273366 -3.113407 42 1 0 -3.613059 2.120648 2.212792 43 1 0 3.102482 -1.307227 3.218091 44 1 0 -2.866911 4.390542 -1.200578 45 1 0 5.152756 -1.174148 2.194919 46 1 0 3.064219 0.097060 -1.336140 47 1 0 7.280678 -0.446732 1.210527 48 1 0 5.210194 0.820040 -2.342825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755344 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073722 3.506584 6.083427 2.957302 0.000000 6 N 2.560115 5.326234 8.705738 3.094919 4.810869 7 N 5.960647 4.643272 6.400504 2.824594 1.353463 8 N 7.159212 4.713889 5.975955 4.773223 2.188180 9 N 9.348038 12.813845 15.748213 9.486640 11.058591 10 C 3.851064 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107321 6.372482 2.392313 3.829917 12 C 3.663051 2.940640 6.368668 2.407091 1.449619 13 C 5.014790 2.369919 4.133587 2.419612 2.855134 14 C 3.920873 4.115351 6.398716 2.823897 5.019501 15 C 1.745048 4.151706 7.838994 3.014553 4.311844 16 C 5.234231 1.352251 3.588344 3.734385 3.369524 17 C 6.251294 3.613607 3.610504 2.745974 3.613091 18 C 2.534346 6.247131 9.962930 4.363002 5.656093 19 C 6.542558 2.333216 2.343796 4.864672 4.395142 20 C 7.400007 4.108183 2.353820 4.133914 4.586364 21 C 5.942838 3.576925 5.813230 4.189455 1.340487 22 C 1.715562 6.006565 10.146947 5.111245 5.867889 23 C 7.497671 3.587469 1.341100 4.989527 4.889828 24 C 3.981617 7.622048 11.115762 5.148911 6.606751 25 C 7.097822 5.188698 6.301227 4.032992 2.089252 26 C 4.705641 8.724158 12.422783 6.530644 7.789013 27 C 4.968937 8.020884 11.039549 4.835883 6.609354 28 C 6.079627 9.992339 13.521550 7.446482 8.794780 29 C 6.287200 9.382022 12.256417 6.007835 7.765088 30 C 6.759446 10.288394 13.446884 7.222842 8.784850 31 C 8.190482 11.681262 14.707470 8.451261 10.023079 32 H 2.775283 2.360275 6.080094 3.304464 4.075737 33 H 3.334533 3.904166 7.419212 2.568639 2.075251 34 H 3.346014 2.317227 6.386509 3.352830 2.059631 35 H 4.387959 4.966512 6.945166 2.534413 5.202446 36 H 4.787589 3.924999 5.467813 3.116315 5.151492 37 H 3.827548 4.629361 7.092710 3.850253 5.928581 38 H 5.212939 4.584261 6.350699 0.972466 2.488885 39 H 6.458433 4.491683 4.493319 2.328602 3.847731 40 H 6.948974 2.570445 2.608372 5.836208 5.085325 41 H 8.352824 5.191098 2.597625 4.752809 5.392003 42 H 5.822892 3.152801 5.825117 4.845606 2.128034 43 H 2.452446 6.815634 11.105668 6.150809 6.683374 44 H 8.043882 6.190751 6.756412 4.633747 3.130105 45 H 4.439303 8.714723 12.667088 7.041137 8.081489 46 H 4.898187 7.387379 10.111360 3.882196 5.891549 47 H 6.780266 10.858717 14.518101 8.493268 9.731254 48 H 7.108248 9.845508 12.366834 6.148315 8.026215 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979967 2.254794 0.000000 9 N 7.612547 10.697894 12.767849 0.000000 10 C 3.203375 2.980923 4.424079 10.334258 0.000000 11 C 2.491426 4.471347 5.864651 10.046161 1.558375 12 C 3.551045 2.430198 3.603350 10.353184 1.548998 13 C 4.652164 3.361852 4.203303 11.780226 1.536037 14 C 3.034527 5.407027 6.926109 10.127924 2.553817 15 C 1.297424 4.929550 6.487612 8.869557 2.546984 16 C 5.509462 4.205371 4.389542 12.885789 2.574308 17 C 5.475736 3.644347 4.509979 12.167571 2.548409 18 C 1.379284 6.027045 7.802479 6.864833 4.411178 19 C 6.842338 5.099572 4.859965 14.184178 3.864219 20 C 6.815251 4.634742 4.967947 13.523808 3.842658 21 C 6.049043 2.199935 1.323605 12.300735 3.533929 22 C 2.314160 6.502308 7.984966 7.766153 4.791658 23 C 7.380633 5.253393 5.111349 14.449637 4.328433 24 C 2.458210 6.738659 8.669531 5.389340 5.515948 25 C 6.440662 1.321884 1.355363 11.802683 4.085028 26 C 3.736024 7.974230 9.821043 4.831786 6.818785 27 C 2.841321 6.461778 8.566175 4.832345 5.546832 28 C 4.873831 8.820925 10.747466 3.509325 7.912033 29 C 4.223919 7.475517 9.609632 3.509791 6.841002 30 C 5.069627 8.599502 10.651958 2.595179 7.922519 31 C 6.470769 9.730473 11.798568 1.159993 9.244001 32 H 3.327948 4.961064 5.978731 10.940128 2.140768 33 H 2.963619 2.720378 4.198929 9.367955 2.164681 34 H 3.990752 3.305020 3.917091 10.997398 2.197735 35 H 2.808366 5.334553 7.110496 9.347137 2.829933 36 H 4.068582 5.512316 6.830492 11.091611 2.771293 37 H 3.275039 6.411618 7.883657 10.194457 3.500352 38 H 3.769368 1.992641 4.082513 9.652584 1.934925 39 H 5.246924 3.540017 4.826500 11.463839 2.713404 40 H 7.577860 5.922390 5.387599 15.027206 4.725771 41 H 7.554731 5.218243 5.569434 13.929814 4.711392 42 H 6.374958 3.227742 2.152822 12.896758 3.924981 43 H 3.356717 7.350427 8.732352 7.730775 5.807813 44 H 7.161900 2.101101 2.150388 12.001377 4.923954 45 H 4.091010 8.430838 10.131083 5.633758 7.126016 46 H 2.472402 5.646720 7.817586 5.650009 4.744170 47 H 5.836498 9.801952 11.669044 3.492049 8.899922 48 H 4.856336 7.560032 9.748398 3.492513 7.153992 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528214 0.000000 14 C 1.532140 3.910886 3.075553 0.000000 15 C 1.507525 2.900551 3.870907 2.495294 0.000000 16 C 3.166992 3.088381 1.393892 3.838035 4.492072 17 C 3.567034 3.638501 1.394847 3.628267 4.912622 18 C 3.672783 4.411522 5.890138 4.293271 2.217670 19 C 4.447800 4.387818 2.448941 4.861091 5.831808 20 C 4.744607 4.798042 2.438514 4.689407 6.168571 21 C 4.829765 2.528395 3.456412 6.032863 5.414006 22 C 3.915461 4.551037 6.181972 4.770540 2.436318 23 C 5.075498 5.073338 2.792495 5.193707 6.529355 24 C 4.941010 5.523336 7.021046 5.352724 3.585949 25 C 5.612395 3.475148 4.082731 6.531268 6.171754 26 C 6.160050 6.702838 8.326519 6.588496 4.722507 27 C 5.225861 5.710025 7.008853 5.442159 4.126440 28 C 7.353920 7.816459 9.424259 7.674059 5.972484 29 C 6.587245 6.980380 8.277328 6.710040 5.511134 30 C 7.538295 7.938090 9.403696 7.727697 6.302803 31 C 8.919002 9.261713 10.705427 9.041699 7.719909 32 H 1.093369 2.820468 2.635072 2.149385 2.110277 33 H 2.842352 1.091645 3.462447 4.184143 2.624524 34 H 2.746413 1.088995 2.863257 4.224678 3.072323 35 H 2.167545 4.191448 3.541577 1.090542 2.755583 36 H 2.171109 4.245534 2.704412 1.092563 3.447502 37 H 2.163677 4.706012 4.018101 1.092474 2.726294 38 H 3.224473 2.424244 2.713659 3.780684 3.754853 39 H 3.754613 3.880257 2.130405 3.633737 4.938843 40 H 5.160714 5.067991 3.424297 5.641671 6.474511 41 H 5.625660 5.706050 3.422494 5.392149 7.024241 42 H 4.987946 2.864163 3.752813 6.272091 5.569068 43 H 4.950316 5.421653 7.181535 5.813791 3.495956 44 H 6.467528 4.458257 4.880704 7.254566 7.021160 45 H 6.338568 6.920564 8.607325 6.861688 4.845970 46 H 4.582865 5.062846 6.147758 4.727687 3.726418 47 H 8.289249 8.742194 10.415542 8.629931 6.866065 48 H 7.054410 7.379892 8.513121 7.064598 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630542 6.796693 0.000000 19 C 1.383864 2.783043 7.992285 0.000000 20 C 2.756214 1.390717 8.135556 2.424631 0.000000 21 C 3.512201 4.146643 6.838957 4.231651 4.779737 22 C 6.655536 7.280621 1.367524 8.010954 8.550797 23 C 2.364913 2.384077 8.635264 1.385969 1.384972 24 C 7.900526 7.769765 1.475712 9.254046 9.142607 25 C 4.684359 4.172370 7.311606 5.295824 4.835217 26 C 9.124093 9.134298 2.510021 10.489370 10.501546 27 C 8.073697 7.529187 2.484021 9.380167 8.907313 28 C 10.313374 10.123052 3.780481 11.671344 11.503165 29 C 9.392478 8.694719 3.763646 10.680729 10.061194 30 C 10.434957 9.928165 4.269690 11.759680 11.305402 31 C 11.782688 11.147541 5.704852 13.092395 12.514315 32 H 2.751629 3.851067 4.310076 3.981715 4.821291 33 H 4.138235 4.472329 3.619638 5.461278 5.724298 34 H 2.923696 4.160124 4.698688 4.202670 5.157714 35 H 4.564453 3.834099 4.110041 5.586336 4.990242 36 H 3.375798 3.006437 5.356518 4.162759 3.855255 37 H 4.557387 4.631736 4.321684 5.525837 5.585488 38 H 3.997450 2.872383 4.913068 5.045450 4.186735 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865428 8.647407 1.082440 3.409951 41 H 3.839257 2.163306 8.902026 3.399865 1.083115 42 H 3.413452 4.633285 7.090452 4.060003 5.146775 43 H 7.572818 8.317689 2.212357 8.917974 9.575026 44 H 5.568825 4.711394 8.037545 6.063818 5.265436 45 H 9.262013 9.535376 2.740327 10.627899 10.875467 46 H 7.296744 6.558383 2.673252 8.561051 7.928153 47 H 11.252735 11.158059 4.654798 12.618360 12.535889 48 H 9.717811 8.765437 4.630818 10.952214 10.099600 21 22 23 24 25 21 C 0.000000 22 C 6.887774 0.000000 23 C 4.793453 8.844260 0.000000 24 C 7.842879 2.537896 9.783395 0.000000 25 C 2.091281 7.716040 5.337604 8.015665 0.000000 26 C 8.968535 3.031570 11.090632 1.400532 9.218888 27 C 7.911773 3.763489 9.721585 1.400280 7.722746 28 C 9.998974 4.411664 12.189174 2.421699 10.037875 29 C 9.059540 4.946480 10.951931 2.422017 8.677975 30 C 10.040915 5.207936 12.127683 2.794162 9.793550 31 C 11.272902 6.619142 13.399378 4.229347 10.874120 32 H 4.832725 4.221108 4.846562 5.693978 5.970458 33 H 3.238956 3.841538 6.110557 4.617327 3.884537 34 H 2.644530 4.519150 5.146470 5.957230 4.136235 35 H 6.343434 4.880600 5.735350 4.918559 6.513561 36 H 6.019914 5.791778 4.337568 6.413333 6.495710 37 H 6.910566 4.657033 5.955679 5.393465 7.551916 38 H 3.704695 5.656254 5.087365 5.588697 3.184529 39 H 4.595977 7.261571 3.369160 7.389752 4.182987 40 H 4.722139 8.516171 2.161387 9.973684 6.026372 41 H 5.584185 9.420603 2.144251 9.811963 5.309054 42 H 1.080325 6.935499 4.875582 8.213492 3.150641 43 H 7.626783 1.079885 9.814506 2.942678 8.520619 44 H 3.135539 8.553143 5.900908 8.605750 1.080410 45 H 9.184214 2.744564 11.344290 2.162199 9.659338 46 H 7.222010 4.025510 8.807305 2.146579 6.913830 47 H 10.899107 5.074818 13.184696 3.404354 11.000412 48 H 9.326925 5.884774 11.093185 3.404988 8.707419 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407843 1.399906 1.399341 0.000000 31 C 3.719986 3.720277 2.453950 2.454144 1.435185 32 H 6.803844 6.149326 8.073748 7.527794 8.391042 33 H 5.757450 4.828215 6.832078 6.066798 6.965397 34 H 7.023380 6.362495 8.230642 7.672576 8.517302 35 H 6.212379 4.762248 7.163741 5.942818 7.048790 36 H 7.669828 6.423028 8.738888 7.661708 8.736519 37 H 6.492536 5.654654 7.606979 6.901287 7.786422 38 H 6.948170 5.177815 7.789833 6.254152 7.489423 39 H 8.782789 6.971162 9.663792 8.044030 9.336559 40 H 11.150993 10.207373 12.381699 11.535192 12.558732 41 H 11.193706 9.449234 12.122568 10.524494 11.819399 42 H 9.270812 8.448400 10.383440 9.653780 10.558081 43 H 2.929464 4.299339 4.257896 5.300040 5.282889 44 H 9.812727 8.162291 10.524433 8.998417 10.153238 45 H 1.084260 3.402122 2.131749 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872868 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279777 3.311411 0.000000 34 H 9.881603 2.593498 1.778245 0.000000 35 H 8.298137 3.058454 4.283789 4.731117 0.000000 36 H 10.024219 2.492588 4.743921 4.530582 1.775881 37 H 9.105320 2.474355 4.898114 4.856635 1.774419 38 H 8.656430 4.034874 2.572685 3.479119 3.481537 39 H 10.486966 4.306982 4.508517 4.617265 3.520159 40 H 13.918159 4.511767 6.141408 4.678071 6.461855 41 H 12.964755 5.797288 6.571442 6.157525 5.546194 42 H 11.838307 4.756447 3.632044 2.540599 6.742327 43 H 6.622803 5.156436 4.671897 5.293392 5.938703 44 H 11.138636 6.907496 4.774808 5.187901 7.120423 45 H 4.583629 6.828221 6.012100 7.076253 6.644653 46 H 4.597356 5.589819 4.283246 5.827545 3.960669 47 H 2.675804 8.947592 7.746633 9.088649 8.163820 48 H 2.675812 8.059963 6.517569 8.175650 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980058 4.815710 0.000000 39 H 3.152516 4.691450 2.393574 0.000000 40 H 4.970581 6.179411 6.022921 4.948346 0.000000 41 H 4.520222 6.286854 4.733683 2.493944 4.298061 42 H 6.245991 7.042936 4.522070 5.254094 4.318863 43 H 6.830359 5.623646 6.644740 8.319400 9.355915 44 H 7.183425 8.308054 3.708372 4.557575 6.825288 45 H 7.949741 6.655205 7.500107 9.294507 11.201757 46 H 5.631539 5.100204 4.219264 5.944306 9.440562 47 H 9.706819 8.492940 8.836092 10.724629 13.291456 48 H 7.932122 7.348994 6.309559 8.009296 11.863960 41 42 43 44 45 41 H 0.000000 42 H 6.041943 0.000000 43 H 10.463805 7.606540 0.000000 44 H 5.539630 4.166563 9.360709 0.000000 45 H 11.637220 9.364589 2.295259 10.334904 0.000000 46 H 8.426104 7.827891 4.765974 7.323296 4.294920 47 H 13.175587 11.236969 4.714667 11.497226 2.454835 48 H 10.460062 10.014740 6.315972 8.904652 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627181 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9302483405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8881314461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000002 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1513 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2232 2106. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000374 -0.000003307 -0.000002385 2 9 0.000000361 -0.000002315 -0.000000248 3 9 -0.000000777 0.000001991 0.000000283 4 8 -0.000000412 0.000001757 0.000000411 5 7 -0.000000535 -0.000000710 0.000003767 6 7 -0.000000419 -0.000000491 -0.000001230 7 7 -0.000000131 0.000000626 0.000004004 8 7 0.000000672 -0.000001054 0.000005417 9 7 -0.000000780 0.000001743 -0.000000385 10 6 -0.000000090 0.000000094 0.000000577 11 6 0.000000192 -0.000000433 -0.000001834 12 6 0.000000495 -0.000001476 0.000001114 13 6 -0.000000225 0.000000570 0.000000478 14 6 -0.000000370 0.000001247 -0.000002991 15 6 0.000000493 -0.000001047 -0.000002088 16 6 0.000000914 -0.000000333 -0.000000189 17 6 -0.000000604 0.000002517 0.000000295 18 6 0.000000529 -0.000001252 -0.000001591 19 6 -0.000000941 -0.000000185 -0.000000683 20 6 -0.000000313 0.000002851 0.000000597 21 6 0.000000653 -0.000002053 0.000004267 22 6 0.000000566 -0.000003437 -0.000002207 23 6 0.000000427 0.000001467 0.000001200 24 6 0.000000136 -0.000000956 -0.000001661 25 6 0.000000150 0.000000917 0.000005380 26 6 0.000000179 -0.000001544 -0.000002260 27 6 -0.000000227 0.000000800 -0.000000632 28 6 -0.000000161 -0.000001081 -0.000002063 29 6 -0.000000113 0.000001538 -0.000000320 30 6 -0.000000220 0.000000525 -0.000000896 31 6 0.000000450 0.000001658 -0.000001117 32 1 0.000000170 -0.000001564 -0.000002003 33 1 0.000000371 -0.000001415 0.000001620 34 1 0.000000350 -0.000002524 0.000001057 35 1 -0.000000485 0.000002154 -0.000002666 36 1 -0.000000443 0.000001695 -0.000003113 37 1 -0.000000163 0.000000654 -0.000004507 38 1 -0.000000085 0.000001882 0.000001943 39 1 -0.000000544 0.000003391 0.000000876 40 1 0.000000374 -0.000001164 -0.000000090 41 1 -0.000000718 0.000004212 0.000001008 42 1 0.000000404 -0.000002822 0.000003754 43 1 0.000000771 -0.000004406 -0.000002359 44 1 -0.000000232 0.000001693 0.000006563 45 1 0.000000489 -0.000003172 -0.000002487 46 1 -0.000000350 0.000001676 -0.000000488 47 1 0.000000313 -0.000001855 -0.000002121 48 1 -0.000000496 0.000002938 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000145 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= 2.73D-11 DEPred=-7.81D-11 R=-3.50D-01 Trust test=-3.50D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00322 0.00356 0.00535 0.00558 Eigenvalues --- 0.00775 0.00919 0.01166 0.01383 0.01482 Eigenvalues --- 0.01675 0.01844 0.01936 0.02095 0.02101 Eigenvalues --- 0.02151 0.02158 0.02178 0.02190 0.02199 Eigenvalues --- 0.02210 0.02215 0.02219 0.02222 0.02249 Eigenvalues --- 0.02259 0.02275 0.02287 0.02306 0.02464 Eigenvalues --- 0.02508 0.02630 0.02707 0.03121 0.03877 Eigenvalues --- 0.04921 0.05047 0.05327 0.05553 0.05611 Eigenvalues --- 0.05693 0.05934 0.06453 0.06556 0.06971 Eigenvalues --- 0.07574 0.08333 0.08361 0.09313 0.12567 Eigenvalues --- 0.14560 0.15186 0.15542 0.15928 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16018 Eigenvalues --- 0.16031 0.16070 0.16199 0.16306 0.17208 Eigenvalues --- 0.17603 0.19248 0.19766 0.21908 0.22237 Eigenvalues --- 0.22641 0.22935 0.23294 0.23842 0.24008 Eigenvalues --- 0.24207 0.24674 0.24710 0.24992 0.25049 Eigenvalues --- 0.25178 0.25456 0.25861 0.26626 0.27330 Eigenvalues --- 0.27992 0.29001 0.29382 0.30402 0.31861 Eigenvalues --- 0.32300 0.32737 0.33588 0.34483 0.34516 Eigenvalues --- 0.34538 0.34595 0.34685 0.34860 0.35031 Eigenvalues --- 0.35404 0.35488 0.35508 0.35560 0.35641 Eigenvalues --- 0.35724 0.35754 0.36005 0.36087 0.36204 Eigenvalues --- 0.36399 0.40389 0.41292 0.41985 0.42686 Eigenvalues --- 0.43025 0.43511 0.44147 0.45504 0.46255 Eigenvalues --- 0.46474 0.46817 0.47456 0.47621 0.47766 Eigenvalues --- 0.47941 0.48736 0.49430 0.49967 0.51916 Eigenvalues --- 0.52773 0.53648 0.54700 0.56391 0.61185 Eigenvalues --- 0.64960 0.65695 1.28824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.21790517D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66847 0.33153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 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-3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.882402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763174 -1.701355 2.596182 2 9 0 -3.549683 -0.999779 1.766541 3 9 0 -6.991873 -0.956850 -1.398948 4 8 0 -0.814836 0.236462 -1.265667 5 7 0 -2.119164 2.019123 0.700666 6 7 0 1.555766 -1.052702 0.249859 7 7 0 -1.848923 2.725749 -0.421613 8 7 0 -3.658725 3.572160 0.623515 9 7 0 8.633136 0.990374 -1.670447 10 6 0 -1.514147 -0.222380 -0.134600 11 6 0 -0.878721 -1.580869 0.288806 12 6 0 -1.367162 0.817509 1.004004 13 6 0 -2.998764 -0.433026 -0.467692 14 6 0 -0.818955 -2.561870 -0.886575 15 6 0 0.489494 -1.408421 0.897806 16 6 0 -3.943044 -0.806067 0.487351 17 6 0 -3.470920 -0.247514 -1.767020 18 6 0 2.659017 -0.984287 1.074833 19 6 0 -5.286141 -0.988375 0.208183 20 6 0 -4.810082 -0.419813 -2.100267 21 6 0 -3.203743 2.529769 1.300526 22 6 0 2.417576 -1.300410 2.383227 23 6 0 -5.695406 -0.787339 -1.100631 24 6 0 3.954065 -0.573989 0.498438 25 6 0 -2.799249 3.644583 -0.421982 26 6 0 5.152253 -0.726576 1.207347 27 6 0 3.990495 -0.017014 -0.785788 28 6 0 6.357680 -0.323863 0.655592 29 6 0 5.190526 0.387201 -1.349113 30 6 0 6.379738 0.236149 -0.627231 31 6 0 7.625935 0.652984 -1.204294 32 1 0 -1.530215 -1.997653 1.061661 33 1 0 -0.313008 1.081591 1.107486 34 1 0 -1.735173 0.429375 1.952598 35 1 0 -0.160322 -2.178883 -1.666835 36 1 0 -1.815107 -2.714651 -1.308515 37 1 0 -0.436407 -3.527089 -0.546710 38 1 0 -1.012712 1.183269 -1.366127 39 1 0 -2.758115 0.033284 -2.532461 40 1 0 -5.983043 -1.274815 0.985330 41 1 0 -5.163990 -0.273369 -3.113401 42 1 0 -3.613080 2.120660 2.212763 43 1 0 3.102490 -1.307239 3.218091 44 1 0 -2.866885 4.390549 -1.200600 45 1 0 5.152766 -1.174213 2.194891 46 1 0 3.064210 0.097125 -1.336110 47 1 0 7.280687 -0.446795 1.210498 48 1 0 5.210183 0.820109 -2.342795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755347 4.676626 0.000000 4 O 4.599905 4.266376 6.292657 0.000000 5 N 5.073737 3.506600 6.083427 2.957299 0.000000 6 N 2.560114 5.326231 8.705739 3.094918 4.810867 7 N 5.960653 4.643292 6.400519 2.824591 1.353463 8 N 7.159230 4.713918 5.975964 4.773216 2.188179 9 N 9.348038 12.813846 15.748215 9.486643 11.058591 10 C 3.851068 2.891728 5.669524 1.406728 2.467397 11 C 2.834487 3.107314 6.372483 2.392313 3.829918 12 C 3.663064 2.940645 6.368665 2.407092 1.449619 13 C 5.014794 2.369919 4.133587 2.419611 2.855134 14 C 3.920869 4.115340 6.398713 2.823895 5.019499 15 C 1.745048 4.151703 7.838995 3.014553 4.311846 16 C 5.234233 1.352251 3.588345 3.734384 3.369531 17 C 6.251299 3.613608 3.610504 2.745974 3.613083 18 C 2.534346 6.247131 9.962932 4.363006 5.656101 19 C 6.542561 2.333216 2.343797 4.864672 4.395148 20 C 7.400011 4.108183 2.353820 4.133914 4.586357 21 C 5.942859 3.576948 5.813226 4.189449 1.340487 22 C 1.715562 6.006568 10.146951 5.111252 5.867906 23 C 7.497674 3.587469 1.341101 4.989526 4.889827 24 C 3.981616 7.622048 11.115764 5.148914 6.606757 25 C 7.097833 5.188727 6.301249 4.032988 2.089253 26 C 4.705642 8.724163 12.422785 6.530650 7.789036 27 C 4.968936 8.020878 11.039550 4.835881 6.609336 28 C 6.079628 9.992343 13.521552 7.446489 8.794799 29 C 6.287198 9.382018 12.256419 6.007833 7.765071 30 C 6.759446 10.288394 13.446887 7.222845 8.784853 31 C 8.190483 11.681263 14.707472 8.451264 10.023081 32 H 2.775280 2.360266 6.080096 3.304465 4.075741 33 H 3.334542 3.904167 7.419210 2.568644 2.075251 34 H 3.346035 2.317228 6.386499 3.352830 2.059631 35 H 4.387960 4.966500 6.945157 2.534406 5.202439 36 H 4.787584 3.924985 5.467810 3.116319 5.151492 37 H 3.827541 4.629353 7.092713 3.850250 5.928582 38 H 5.212937 4.584269 6.350712 0.972466 2.488879 39 H 6.458438 4.491683 4.493320 2.328600 3.847717 40 H 6.948973 2.570443 2.608374 5.836207 5.085334 41 H 8.352829 5.191097 2.597624 4.752808 5.391994 42 H 5.822921 3.152820 5.825098 4.845601 2.128035 43 H 2.452447 6.815639 11.105673 6.150817 6.683395 44 H 8.043891 6.190782 6.756444 4.633744 3.130106 45 H 4.439305 8.714731 12.667091 7.041147 8.081526 46 H 4.898185 7.387369 10.111360 3.882187 5.891510 47 H 6.780267 10.858724 14.518104 8.493276 9.731283 48 H 7.108246 9.845500 12.366835 6.148309 8.026183 6 7 8 9 10 6 N 0.000000 7 N 5.130251 0.000000 8 N 6.979963 2.254792 0.000000 9 N 7.612548 10.697881 12.767839 0.000000 10 C 3.203375 2.980925 4.424080 10.334260 0.000000 11 C 2.491427 4.471348 5.864654 10.046162 1.558375 12 C 3.551047 2.430197 3.603350 10.353189 1.548997 13 C 4.652163 3.361862 4.203307 11.780228 1.536037 14 C 3.034529 5.407026 6.926109 10.127927 2.553815 15 C 1.297424 4.929546 6.487615 8.869557 2.546985 16 C 5.509459 4.205388 4.389561 12.885790 2.574307 17 C 5.475738 3.644351 4.509971 12.167574 2.548410 18 C 1.379284 6.027042 7.802484 6.864833 4.411182 19 C 6.842337 5.099591 4.859985 14.184180 3.864219 20 C 6.815252 4.634749 4.967943 13.523811 3.842657 21 C 6.049044 2.199935 1.323606 12.300736 3.533928 22 C 2.314160 6.502315 7.984984 7.766153 4.791664 23 C 7.380633 5.253407 5.111358 14.449639 4.328432 24 C 2.458210 6.738653 8.669532 5.389340 5.515951 25 C 6.440653 1.321884 1.355362 11.802666 4.085031 26 C 3.736022 7.974241 9.821065 4.831787 6.818792 27 C 2.841324 6.461747 8.566147 4.832345 5.546828 28 C 4.873829 8.820932 10.747484 3.509326 7.912039 29 C 4.223921 7.475487 9.609603 3.509791 6.840999 30 C 5.069628 8.599491 10.651952 2.595179 7.922522 31 C 6.470770 9.730461 11.798560 1.159993 9.244003 32 H 3.327948 4.961069 5.978740 10.940129 2.140769 33 H 2.963620 2.720374 4.198927 9.367962 2.164683 34 H 3.990759 3.305019 3.917092 10.997409 2.197734 35 H 2.808373 5.334544 7.110486 9.347144 2.829928 36 H 4.068586 5.512322 6.830495 11.091617 2.771294 37 H 3.275037 6.411617 7.883660 10.194452 3.500352 38 H 3.769357 1.992636 4.082506 9.652575 1.934927 39 H 5.246926 3.540011 4.826481 11.463842 2.713403 40 H 7.577856 5.922411 5.387627 15.027206 4.725769 41 H 7.554733 5.218247 5.569421 13.929818 4.711391 42 H 6.374966 3.227742 2.152822 12.896769 3.924980 43 H 3.356717 7.350437 8.732376 7.730774 5.807822 44 H 7.161889 2.101101 2.150388 12.001350 4.923959 45 H 4.091005 8.430863 10.131123 5.633759 7.126026 46 H 2.472408 5.646666 7.817535 5.650010 4.744161 47 H 5.836495 9.801969 11.669074 3.492050 8.899930 48 H 4.856340 7.559985 9.748349 3.492513 7.153986 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075550 0.000000 15 C 1.507525 2.900554 3.870907 2.495295 0.000000 16 C 3.166988 3.088381 1.393891 3.838027 4.492070 17 C 3.567037 3.638496 1.394848 3.628271 4.912625 18 C 3.672784 4.411531 5.890141 4.293271 2.217670 19 C 4.447798 4.387818 2.448942 4.861084 5.831808 20 C 4.744609 4.798037 2.438513 4.689408 6.168573 21 C 4.829767 2.528396 3.456410 6.032861 5.414012 22 C 3.915461 4.551053 6.181977 4.770536 2.436318 23 C 5.075498 5.073334 2.792495 5.193704 6.529355 24 C 4.941010 5.523344 7.021048 5.352723 3.585949 25 C 5.612397 3.475149 4.082743 6.531269 6.171752 26 C 6.160047 6.702859 8.326524 6.588485 4.722505 27 C 5.225865 5.710016 7.008851 5.442174 4.126441 28 C 7.353918 7.816477 9.424263 7.674050 5.972483 29 C 6.587249 6.980373 8.277327 6.710054 5.511135 30 C 7.538296 7.938096 9.403699 7.727700 6.302803 31 C 8.919003 9.261719 10.705429 9.041702 7.719909 32 H 1.093370 2.820469 2.635074 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184144 2.624526 34 H 2.746416 1.088995 2.863251 4.224678 3.072333 35 H 2.167545 4.191445 3.541569 1.090542 2.755586 36 H 2.171109 4.245534 2.704411 1.092564 3.447502 37 H 2.163677 4.706013 4.018102 1.092474 2.726293 38 H 3.224471 2.424239 2.713668 3.780684 3.754846 39 H 3.754618 3.880250 2.130405 3.633745 4.938846 40 H 5.160709 5.067990 3.424296 5.641662 6.474508 41 H 5.625664 5.706044 3.422494 5.392153 7.024244 42 H 4.987950 2.864166 3.752804 6.272090 5.569079 43 H 4.950316 5.421672 7.181542 5.813786 3.495956 44 H 6.467532 4.458258 4.880720 7.254568 7.021157 45 H 6.338562 6.920595 8.607332 6.861667 4.845967 46 H 4.582873 5.062820 6.147753 4.727716 3.726421 47 H 8.289245 8.742220 10.415548 8.629916 6.866062 48 H 7.054415 7.379874 8.513118 7.064620 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630543 6.796697 0.000000 19 C 1.383865 2.783043 7.992286 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512210 4.146629 6.838968 4.231658 4.779723 22 C 6.655540 7.280628 1.367524 8.010958 8.550802 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900526 7.769769 1.475712 9.254047 9.142610 25 C 4.684383 4.172373 7.311605 5.295851 4.835226 26 C 9.124096 9.134302 2.510020 10.489373 10.501549 27 C 8.073694 7.529188 2.484021 9.380166 8.907315 28 C 10.313377 10.123057 3.780481 11.671347 11.503168 29 C 9.392475 8.694721 3.763646 10.680728 10.061196 30 C 10.434957 9.928168 4.269690 11.759682 11.305405 31 C 11.782689 11.147544 5.704853 13.092397 12.514318 32 H 2.751627 3.851072 4.310075 3.981714 4.821295 33 H 4.138234 4.472328 3.619648 5.461278 5.724296 34 H 2.923689 4.160116 4.698704 4.202663 5.157703 35 H 4.564441 3.834094 4.110046 5.586325 4.990236 36 H 3.375788 3.006445 5.356519 4.162750 3.855260 37 H 4.557384 4.631743 4.321677 5.525836 5.585493 38 H 3.997459 2.872393 4.913062 5.045461 4.186747 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647406 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413452 4.633264 7.090471 4.059997 5.146751 43 H 7.572824 8.317697 2.212357 8.917980 9.575033 44 H 5.568853 4.711404 8.037540 6.063851 5.265453 45 H 9.262019 9.535381 2.740326 10.627904 10.875470 46 H 7.296737 6.558383 2.673252 8.561047 7.928154 47 H 11.252740 11.158064 4.654797 12.618365 12.535892 48 H 9.717805 8.765438 4.630817 10.952211 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887797 0.000000 23 C 4.793448 8.844263 0.000000 24 C 7.842888 2.537896 9.783396 0.000000 25 C 2.091282 7.716050 5.337624 8.015659 0.000000 26 C 8.968564 3.031573 11.090634 1.400532 9.218901 27 C 7.911755 3.763487 9.721585 1.400280 7.722712 28 C 9.998999 4.411665 12.189177 2.421699 10.037883 29 C 9.059522 4.946478 10.951932 2.422017 8.677939 30 C 10.040919 5.207936 12.127685 2.794162 9.793536 31 C 11.272904 6.619143 13.399380 4.229348 10.874104 32 H 4.832732 4.221107 4.846564 5.693977 5.970467 33 H 3.238956 3.841554 6.110556 4.617337 3.884533 34 H 2.644532 4.519174 5.146460 5.957245 4.136236 35 H 6.343426 4.880602 5.735341 4.918565 6.513552 36 H 6.019913 5.791774 4.337565 6.413335 6.495717 37 H 6.910569 4.657022 5.955681 5.393457 7.551918 38 H 3.704688 5.656253 5.087377 5.588689 3.184524 39 H 4.595956 7.261577 3.369160 7.389756 4.182977 40 H 4.722152 8.516172 2.161388 9.973683 6.026404 41 H 5.584166 9.420609 2.144251 9.811966 5.309057 42 H 1.080325 6.935531 4.875564 8.213509 3.150641 43 H 7.626812 1.079885 9.814511 2.942677 8.520634 44 H 3.135540 8.553149 5.900937 8.605738 1.080410 45 H 9.184260 2.744569 11.344293 2.162199 9.659367 46 H 7.221969 4.025507 8.807304 2.146580 6.913772 47 H 10.899143 5.074820 13.184699 3.404353 11.000431 48 H 9.326890 5.884771 11.093185 3.404988 8.707364 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149329 8.073745 7.527797 8.391042 33 H 5.757475 4.828204 6.832100 6.066790 6.965405 34 H 7.023408 6.362492 8.230667 7.672574 8.517315 35 H 6.212373 4.762270 7.163737 5.942838 7.048798 36 H 7.669818 6.423045 8.738881 7.661725 8.736524 37 H 6.492512 5.654666 7.606958 6.901297 7.786416 38 H 6.948171 5.177795 7.789832 6.254133 7.489414 39 H 8.782794 6.971165 9.663796 8.044033 9.336563 40 H 11.150994 10.207370 12.381700 11.535189 12.558731 41 H 11.193709 9.449238 12.122571 10.524498 11.819403 42 H 9.270851 8.448391 10.383474 9.653772 10.558094 43 H 2.929468 4.299335 4.257898 5.300035 5.282888 44 H 9.812734 8.162251 10.524435 8.998373 10.153217 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279785 3.311410 0.000000 34 H 9.881615 2.593500 1.778245 0.000000 35 H 8.298145 3.058454 4.283790 4.731117 0.000000 36 H 10.024225 2.492586 4.743924 4.530580 1.775881 37 H 9.105316 2.474358 4.898114 4.856640 1.774419 38 H 8.656420 4.034876 2.572680 3.479115 3.481531 39 H 10.486970 4.306988 4.508515 4.617256 3.520158 40 H 13.918159 4.511762 6.141406 4.678063 6.461841 41 H 12.964759 5.797293 6.571440 6.157514 5.546190 42 H 11.838319 4.756455 3.632048 2.540603 6.742321 43 H 6.622802 5.156435 4.671915 5.293419 5.938705 44 H 11.138611 6.907506 4.774804 5.187902 7.120414 45 H 4.583630 6.828214 6.012137 7.076293 6.644637 46 H 4.597356 5.589825 4.283215 5.827527 3.960707 47 H 2.675805 8.947587 7.746663 9.088682 8.163810 48 H 2.675812 8.059967 6.517549 8.175638 6.188150 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980067 4.815708 0.000000 39 H 3.152531 4.691459 2.393581 0.000000 40 H 4.970568 6.179406 6.022932 4.948347 0.000000 41 H 4.520231 6.286862 4.733695 2.493945 4.298062 42 H 6.245986 7.042941 4.522064 5.254070 4.318862 43 H 6.830354 5.623634 6.644740 8.319407 9.355918 44 H 7.183436 8.308056 3.708369 4.557570 6.825327 45 H 7.949721 6.655168 7.500113 9.294511 11.201760 46 H 5.631570 5.100235 4.219230 5.944308 9.440556 47 H 9.706805 8.492911 8.836095 10.724633 13.291458 48 H 7.932147 7.349015 6.309532 8.009297 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041914 0.000000 43 H 10.463812 7.606580 0.000000 44 H 5.539642 4.166563 9.360719 0.000000 45 H 11.637222 9.364645 2.295271 10.334928 0.000000 46 H 8.426108 7.827860 4.765968 7.323232 4.294920 47 H 13.175590 11.237016 4.714671 11.497239 2.454835 48 H 10.460067 10.014714 6.315966 8.904587 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296136062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874967428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003486 -0.000002374 2 9 0.000000370 -0.000002255 -0.000000404 3 9 -0.000000381 0.000002002 0.000000448 4 8 -0.000000216 0.000001714 0.000000584 5 7 0.000000112 -0.000000904 0.000003402 6 7 0.000000017 -0.000000398 -0.000001622 7 7 0.000000188 0.000000671 0.000004018 8 7 0.000000306 -0.000000890 0.000005710 9 7 -0.000000265 0.000001943 -0.000000611 10 6 -0.000000087 0.000000171 0.000000194 11 6 0.000000034 -0.000000372 -0.000001742 12 6 0.000000323 -0.000001404 0.000001456 13 6 -0.000000151 0.000000681 0.000000189 14 6 -0.000000266 0.000001122 -0.000003073 15 6 0.000000168 -0.000001260 -0.000001800 16 6 0.000000120 -0.000000563 -0.000000016 17 6 -0.000000396 0.000002418 0.000000605 18 6 0.000000231 -0.000001544 -0.000001781 19 6 0.000000021 -0.000000169 0.000000051 20 6 -0.000000483 0.000002871 0.000000664 21 6 0.000000283 -0.000001564 0.000004132 22 6 0.000000503 -0.000003204 -0.000002091 23 6 -0.000000233 0.000001569 0.000000390 24 6 0.000000098 -0.000000795 -0.000001539 25 6 -0.000000092 0.000000566 0.000005604 26 6 0.000000342 -0.000001737 -0.000001991 27 6 -0.000000171 0.000000918 -0.000000905 28 6 0.000000126 -0.000000988 -0.000001884 29 6 -0.000000129 0.000001544 -0.000000476 30 6 0.000000011 0.000000666 -0.000001154 31 6 -0.000000582 0.000001238 -0.000000601 32 1 0.000000222 -0.000001368 -0.000002156 33 1 0.000000301 -0.000001486 0.000001604 34 1 0.000000454 -0.000002552 0.000001079 35 1 -0.000000444 0.000002164 -0.000002704 36 1 -0.000000357 0.000001739 -0.000003039 37 1 -0.000000218 0.000000690 -0.000004430 38 1 -0.000000278 0.000001806 0.000001906 39 1 -0.000000563 0.000003380 0.000000820 40 1 0.000000205 -0.000001166 -0.000000178 41 1 -0.000000728 0.000004206 0.000000942 42 1 0.000000583 -0.000002822 0.000003722 43 1 0.000000725 -0.000004356 -0.000002325 44 1 -0.000000137 0.000001612 0.000006558 45 1 0.000000466 -0.000003045 -0.000002584 46 1 -0.000000305 0.000001595 -0.000000473 47 1 0.000000246 -0.000001804 -0.000002118 48 1 -0.000000526 0.000002847 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006558 RMS 0.000001805 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 0.000000061 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -5.59D-11 DEPred=-2.88D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00328 0.00344 0.00552 0.00578 Eigenvalues --- 0.00795 0.00917 0.01196 0.01370 0.01488 Eigenvalues --- 0.01701 0.01841 0.01925 0.02091 0.02101 Eigenvalues --- 0.02151 0.02158 0.02174 0.02192 0.02199 Eigenvalues --- 0.02212 0.02215 0.02217 0.02225 0.02249 Eigenvalues --- 0.02258 0.02276 0.02287 0.02307 0.02463 Eigenvalues --- 0.02508 0.02555 0.02710 0.03051 0.03886 Eigenvalues --- 0.04922 0.05112 0.05301 0.05545 0.05613 Eigenvalues --- 0.05694 0.05932 0.06436 0.06526 0.06935 Eigenvalues --- 0.07602 0.08350 0.08470 0.09320 0.12563 Eigenvalues --- 0.14723 0.15299 0.15743 0.15929 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16024 Eigenvalues --- 0.16036 0.16073 0.16229 0.16357 0.17188 Eigenvalues --- 0.17633 0.19126 0.19680 0.21956 0.22249 Eigenvalues --- 0.22756 0.22928 0.23371 0.23908 0.24070 Eigenvalues --- 0.24249 0.24706 0.24768 0.25004 0.25088 Eigenvalues --- 0.25194 0.25500 0.25854 0.26644 0.27273 Eigenvalues --- 0.28019 0.28899 0.29389 0.30776 0.31867 Eigenvalues --- 0.32446 0.32847 0.33536 0.34513 0.34533 Eigenvalues --- 0.34574 0.34616 0.34712 0.34888 0.35044 Eigenvalues --- 0.35438 0.35490 0.35510 0.35574 0.35643 Eigenvalues --- 0.35728 0.35795 0.36016 0.36113 0.36269 Eigenvalues --- 0.36398 0.40256 0.41351 0.42011 0.42702 Eigenvalues --- 0.43050 0.43520 0.44352 0.45642 0.46433 Eigenvalues --- 0.46654 0.46835 0.47589 0.47624 0.47796 Eigenvalues --- 0.48018 0.48795 0.49434 0.50012 0.52235 Eigenvalues --- 0.52762 0.53691 0.54726 0.56440 0.61159 Eigenvalues --- 0.65066 0.65752 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-9.89232128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40500 0.59500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 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-0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92632 -0.00000 -0.00002 -0.00000 -0.00002 -2.92634 D90 0.21690 -0.00000 -0.00002 -0.00000 -0.00002 0.21688 D91 0.22994 -0.00000 -0.00001 -0.00001 -0.00002 0.22992 D92 -2.91002 -0.00000 -0.00002 -0.00001 -0.00002 -2.91004 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.511342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701330 2.596190 2 9 0 -3.549691 -0.999802 1.766531 3 9 0 -6.991861 -0.956859 -1.398979 4 8 0 -0.814831 0.236483 -1.265648 5 7 0 -2.119182 2.019124 0.700688 6 7 0 1.555770 -1.052693 0.249862 7 7 0 -1.848930 2.725764 -0.421581 8 7 0 -3.658764 3.572141 0.623521 9 7 0 8.633146 0.990325 -1.670477 10 6 0 -1.514148 -0.222369 -0.134588 11 6 0 -0.878717 -1.580858 0.288813 12 6 0 -1.367177 0.817513 1.004024 13 6 0 -2.998761 -0.433021 -0.467693 14 6 0 -0.818948 -2.561855 -0.886570 15 6 0 0.489498 -1.408406 0.897812 16 6 0 -3.943045 -0.806079 0.487341 17 6 0 -3.470911 -0.247498 -1.767022 18 6 0 2.659022 -0.984275 1.074835 19 6 0 -5.286140 -0.988391 0.208163 20 6 0 -4.810069 -0.419800 -2.100278 21 6 0 -3.203780 2.529750 1.300532 22 6 0 2.417581 -1.300389 2.383231 23 6 0 -5.695398 -0.787344 -1.100651 24 6 0 3.954072 -0.573988 0.498435 25 6 0 -2.799269 3.644586 -0.421959 26 6 0 5.152257 -0.726553 1.207353 27 6 0 3.990505 -0.017046 -0.785805 28 6 0 6.357686 -0.323852 0.655590 29 6 0 5.190537 0.387156 -1.349137 30 6 0 6.379747 0.236126 -0.627248 31 6 0 7.625944 0.652946 -1.204318 32 1 0 -1.530209 -1.997645 1.061667 33 1 0 -0.313025 1.081600 1.107515 34 1 0 -1.735193 0.429370 1.952613 35 1 0 -0.160318 -2.178864 -1.666830 36 1 0 -1.815100 -2.714640 -1.308510 37 1 0 -0.436396 -3.527074 -0.546708 38 1 0 -1.012709 1.183291 -1.366101 39 1 0 -2.758103 0.033314 -2.532454 40 1 0 -5.983045 -1.274844 0.985302 41 1 0 -5.163972 -0.273347 -3.113413 42 1 0 -3.613128 2.120628 2.212757 43 1 0 3.102496 -1.307216 3.218095 44 1 0 -2.866899 4.390558 -1.200571 45 1 0 5.152768 -1.174163 2.194908 46 1 0 3.064221 0.097076 -1.336134 47 1 0 7.280691 -0.446768 1.210503 48 1 0 5.210197 0.820037 -2.342831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599894 4.266376 6.292658 0.000000 5 N 5.073727 3.506606 6.083426 2.957299 0.000000 6 N 2.560114 5.326238 8.705738 3.094915 4.810881 7 N 5.960638 4.643302 6.400528 2.824594 1.353463 8 N 7.159224 4.713918 5.975942 4.773209 2.188179 9 N 9.348039 12.813865 15.748209 9.486645 11.058636 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372484 2.392313 3.829917 12 C 3.663055 2.940649 6.368665 2.407092 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855134 14 C 3.920873 4.115327 6.398706 2.823901 5.019499 15 C 1.745048 4.151707 7.838997 3.014547 4.311848 16 C 5.234239 1.352251 3.588345 3.734384 3.369534 17 C 6.251300 3.613608 3.610504 2.745974 3.613078 18 C 2.534346 6.247143 9.962934 4.363000 5.656114 19 C 6.542569 2.333216 2.343797 4.864672 4.395150 20 C 7.400015 4.108183 2.353820 4.133914 4.586353 21 C 5.942856 3.576946 5.813205 4.189443 1.340487 22 C 1.715562 6.006580 10.146957 5.111241 5.867908 23 C 7.497681 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622062 11.115764 5.148911 6.606780 25 C 7.097821 5.188733 6.301245 4.032985 2.089253 26 C 4.705642 8.724175 12.422786 6.530644 7.789049 27 C 4.968937 8.020896 11.039547 4.835885 6.609382 28 C 6.079628 9.992357 13.521551 7.446484 8.794820 29 C 6.287200 9.382037 12.256414 6.007838 7.765121 30 C 6.759447 10.288412 13.446884 7.222846 8.784890 31 C 8.190484 11.681281 14.707468 8.451266 10.023122 32 H 2.775282 2.360261 6.080104 3.304466 4.075737 33 H 3.334526 3.904170 7.419210 2.568644 2.075251 34 H 3.346033 2.317231 6.386498 3.352831 2.059631 35 H 4.387964 4.966488 6.945144 2.534411 5.202441 36 H 4.787587 3.924965 5.467800 3.116328 5.151491 37 H 3.827548 4.629340 7.092707 3.850253 5.928581 38 H 5.212922 4.584272 6.350715 0.972466 2.488878 39 H 6.458436 4.491683 4.493320 2.328600 3.847710 40 H 6.948984 2.570443 2.608375 5.836207 5.085338 41 H 8.352832 5.191097 2.597624 4.752808 5.391988 42 H 5.822924 3.152812 5.825066 4.845593 2.128035 43 H 2.452447 6.815653 11.105681 6.150805 6.683397 44 H 8.043877 6.190790 6.756445 4.633741 3.130107 45 H 4.439305 8.714741 12.667094 7.041138 8.081525 46 H 4.898187 7.387388 10.111356 3.882197 5.891569 47 H 6.780267 10.858737 14.518103 8.493270 9.731297 48 H 7.108247 9.845521 12.366828 6.148318 8.026245 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979976 2.254793 0.000000 9 N 7.612547 10.697916 12.767899 0.000000 10 C 3.203379 2.980928 4.424072 10.334271 0.000000 11 C 2.491426 4.471350 5.864647 10.046161 1.558375 12 C 3.551063 2.430197 3.603350 10.353225 1.548997 13 C 4.652165 3.361869 4.203293 11.780233 1.536037 14 C 3.034524 5.407032 6.926098 10.127911 2.553815 15 C 1.297424 4.929544 6.487616 8.869556 2.546984 16 C 5.509463 4.205397 4.389552 12.885799 2.574307 17 C 5.475736 3.644354 4.509947 12.167569 2.548410 18 C 1.379284 6.027046 7.802501 6.864834 4.411185 19 C 6.842339 5.099602 4.859972 14.184186 3.864220 20 C 6.815250 4.634754 4.967915 13.523802 3.842657 21 C 6.049060 2.199935 1.323606 12.300795 3.533920 22 C 2.314160 6.502307 7.984992 7.766155 4.791663 23 C 7.380632 5.253416 5.111336 14.449636 4.328432 24 C 2.458210 6.738666 8.669561 5.389341 5.515956 25 C 6.440662 1.321884 1.355363 11.802712 4.085029 26 C 3.736023 7.974242 9.821085 4.831787 6.818794 27 C 2.841321 6.461785 8.566199 4.832345 5.546841 28 C 4.873830 8.820941 10.747513 3.509326 7.912044 29 C 4.223919 7.475530 9.609663 3.509791 6.841012 30 C 5.069627 8.599518 10.652000 2.595179 7.922531 31 C 6.470769 9.730493 11.798615 1.159993 9.244013 32 H 3.327947 4.961069 5.978732 10.940127 2.140769 33 H 2.963641 2.720370 4.198930 9.368006 2.164683 34 H 3.990778 3.305019 3.917093 10.997450 2.197734 35 H 2.808368 5.334551 7.110477 9.347127 2.829928 36 H 4.068582 5.512330 6.830479 11.091602 2.771295 37 H 3.275029 6.411622 7.883650 10.194427 3.500352 38 H 3.769355 1.992638 4.082500 9.652585 1.934927 39 H 5.246922 3.540010 4.826455 11.463831 2.713403 40 H 7.577859 5.922422 5.387618 15.027215 4.725770 41 H 7.554729 5.218250 5.569390 13.929803 4.711392 42 H 6.374985 3.227742 2.152822 12.896834 3.924970 43 H 3.356717 7.350427 8.732386 7.730778 5.807820 44 H 7.161895 2.101101 2.150388 12.001393 4.923957 45 H 4.091009 8.430850 10.131128 5.633759 7.126025 46 H 2.472403 5.646721 7.817599 5.650009 4.744177 47 H 5.836496 9.801971 11.669098 3.492051 8.899933 48 H 4.856336 7.560044 9.748424 3.492512 7.154002 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088383 1.393891 3.838016 4.492073 17 C 3.567040 3.638494 1.394848 3.628272 4.912625 18 C 3.672783 4.411545 5.890143 4.293267 2.217670 19 C 4.447797 4.387819 2.448942 4.861073 5.831811 20 C 4.744612 4.798035 2.438513 4.689407 6.168573 21 C 4.829761 2.528396 3.456395 6.032850 5.414016 22 C 3.915461 4.551056 6.181979 4.770537 2.436318 23 C 5.075499 5.073334 2.792495 5.193697 6.529357 24 C 4.941009 5.523366 7.021051 5.352716 3.585949 25 C 5.612395 3.475148 4.082740 6.531267 6.171751 26 C 6.160049 6.702872 8.326526 6.588485 4.722506 27 C 5.225862 5.710055 7.008857 5.442154 4.126439 28 C 7.353918 7.816497 9.424266 7.674046 5.972483 29 C 6.587246 6.980414 8.277333 6.710033 5.511134 30 C 7.538295 7.938128 9.403703 7.727687 6.302803 31 C 8.919001 9.261754 10.705434 9.041688 7.719909 32 H 1.093370 2.820464 2.635078 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184148 2.624528 34 H 2.746415 1.088995 2.863250 4.224677 3.072340 35 H 2.167545 4.191449 3.541562 1.090542 2.755586 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726292 38 H 3.224471 2.424238 2.713670 3.780689 3.754839 39 H 3.754623 3.880247 2.130405 3.633752 4.938845 40 H 5.160707 5.067992 3.424296 5.641648 6.474511 41 H 5.625668 5.706042 3.422494 5.392154 7.024244 42 H 4.987942 2.864166 3.752783 6.272075 5.569085 43 H 4.950316 5.421674 7.181545 5.813787 3.495956 44 H 6.467530 4.458257 4.880719 7.254568 7.021154 45 H 6.338566 6.920597 8.607332 6.861676 4.845970 46 H 4.582868 5.062870 6.147760 4.727687 3.726418 47 H 8.289247 8.742234 10.415549 8.629916 6.866063 48 H 7.054411 7.379924 8.513124 7.064593 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796695 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512199 4.146607 6.838989 4.231644 4.779699 22 C 6.655547 7.280626 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900534 7.769765 1.475712 9.254053 9.142606 25 C 4.684385 4.172363 7.311613 5.295853 4.835216 26 C 9.124103 9.134299 2.510020 10.489379 10.501546 27 C 8.073703 7.529185 2.484021 9.380172 8.907309 28 C 10.313385 10.123052 3.780481 11.671353 11.503163 29 C 9.392485 8.694717 3.763646 10.680734 10.061189 30 C 10.434966 9.928164 4.269690 11.759688 11.305399 31 C 11.782698 11.147539 5.704853 13.092403 12.514310 32 H 2.751628 3.851081 4.310075 3.981718 4.821304 33 H 4.138235 4.472327 3.619664 5.461279 5.724295 34 H 2.923691 4.160114 4.698724 4.202663 5.157701 35 H 4.564429 3.834089 4.110043 5.586311 4.990227 36 H 3.375772 3.006449 5.356516 4.162733 3.855260 37 H 4.557374 4.631746 4.321671 5.525826 5.585494 38 H 3.997462 2.872395 4.913055 5.045465 4.186749 39 H 3.350796 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413432 4.633237 7.090498 4.059971 5.146719 43 H 7.572833 8.317696 2.212357 8.917990 9.575034 44 H 5.568857 4.711396 8.037544 6.063856 5.265447 45 H 9.262024 9.535379 2.740327 10.627910 10.875469 46 H 7.296748 6.558380 2.673252 8.561053 7.928148 47 H 11.252747 11.158060 4.654798 12.618370 12.535888 48 H 9.717816 8.765433 4.630817 10.952217 10.099592 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793428 8.844268 0.000000 24 C 7.842920 2.537896 9.783397 0.000000 25 C 2.091282 7.716047 5.337620 8.015678 0.000000 26 C 8.968587 3.031572 11.090635 1.400532 9.218908 27 C 7.911808 3.763489 9.721584 1.400280 7.722756 28 C 9.999031 4.411665 12.189177 2.421699 10.037899 29 C 9.059582 4.946480 10.951930 2.422017 8.677989 30 C 10.040968 5.207938 12.127684 2.794163 9.793573 31 C 11.272959 6.619144 13.399378 4.229348 10.874146 32 H 4.832722 4.221107 4.846571 5.693976 5.970463 33 H 3.238960 3.841553 6.110555 4.617365 3.884533 34 H 2.644533 4.519185 5.146459 5.957272 4.136237 35 H 6.343418 4.880603 5.735328 4.918557 6.513550 36 H 6.019897 5.791774 4.337555 6.413328 6.495715 37 H 6.910559 4.657022 5.955676 5.393445 7.551916 38 H 3.704683 5.656239 5.087380 5.588687 3.184521 39 H 4.595934 7.261572 3.369160 7.389749 4.182962 40 H 4.722141 8.516183 2.161388 9.973691 6.026409 41 H 5.584139 9.420608 2.144251 9.811959 5.309044 42 H 1.080325 6.935552 4.875533 8.213548 3.150641 43 H 7.626826 1.079885 9.814518 2.942678 8.520631 44 H 3.135540 8.553143 5.900937 8.605753 1.080410 45 H 9.184269 2.744567 11.344296 2.162199 9.659359 46 H 7.222033 4.025510 8.807302 2.146580 6.913831 47 H 10.899170 5.074819 13.184699 3.404353 11.000440 48 H 9.326962 5.884774 11.093181 3.404988 8.707431 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149326 8.073746 7.527794 8.391041 33 H 5.757490 4.828255 6.832123 6.066843 6.965444 34 H 7.023428 6.362533 8.230692 7.672618 8.517351 35 H 6.212374 4.762247 7.163734 5.942814 7.048784 36 H 7.669818 6.423028 8.738877 7.661706 8.736512 37 H 6.492510 5.654637 7.606951 6.901266 7.786396 38 H 6.948163 5.177808 7.789828 6.254148 7.489420 39 H 8.782787 6.971156 9.663788 8.044024 9.336554 40 H 11.151003 10.207378 12.381709 11.535197 12.558740 41 H 11.193703 9.449227 12.122563 10.524485 11.819392 42 H 9.270882 8.448447 10.383515 9.653836 10.558150 43 H 2.929467 4.299339 4.257898 5.300040 5.282891 44 H 9.812736 8.162291 10.524446 8.998421 10.153249 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279827 3.311403 0.000000 34 H 9.881654 2.593493 1.778245 0.000000 35 H 8.298129 3.058454 4.283799 4.731119 0.000000 36 H 10.024211 2.492585 4.743926 4.530574 1.775881 37 H 9.105292 2.474359 4.898117 4.856637 1.774419 38 H 8.656429 4.034875 2.572678 3.479114 3.481536 39 H 10.486959 4.306997 4.508513 4.617254 3.520159 40 H 13.918168 4.511764 6.141408 4.678064 6.461826 41 H 12.964745 5.797304 6.571438 6.157512 5.546183 42 H 11.838380 4.756442 3.632055 2.540604 6.742309 43 H 6.622806 5.156435 4.671912 5.293430 5.938705 44 H 11.138650 6.907504 4.774803 5.187903 7.120413 45 H 4.583630 6.828217 6.012136 7.076301 6.644647 46 H 4.597356 5.589821 4.283281 5.827577 3.960672 47 H 2.675805 8.947588 7.746678 9.088702 8.163812 48 H 2.675812 8.059963 6.517612 8.175689 6.188119 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152545 4.691468 2.393581 0.000000 40 H 4.970548 6.179393 6.022936 4.948347 0.000000 41 H 4.520235 6.286866 4.733696 2.493945 4.298062 42 H 6.245962 7.042927 4.522058 5.254044 4.318840 43 H 6.830354 5.623634 6.644725 8.319402 9.355932 44 H 7.183437 8.308055 3.708367 4.557557 6.825334 45 H 7.949729 6.655179 7.500098 9.294506 11.201769 46 H 5.631544 5.100194 4.219255 5.944300 9.440564 47 H 9.706806 8.492909 8.836088 10.724625 13.291467 48 H 7.932121 7.348975 6.309556 8.009287 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041880 0.000000 43 H 10.463812 7.606604 0.000000 44 H 5.539632 4.166564 9.360711 0.000000 45 H 11.637219 9.364663 2.295263 10.334915 0.000000 46 H 8.426096 7.827924 4.765974 7.323288 4.294920 47 H 13.175582 11.237052 4.714670 11.497242 2.454834 48 H 10.460051 10.014788 6.315972 8.904653 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292925200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871756315 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2686. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2408 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3040 358. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000534 -0.000003516 -0.000002350 2 9 0.000000390 -0.000002258 -0.000000356 3 9 -0.000000344 0.000002003 0.000000452 4 8 -0.000000285 0.000001728 0.000000646 5 7 0.000000211 -0.000000860 0.000003031 6 7 0.000000067 -0.000000523 -0.000001534 7 7 0.000000039 0.000000513 0.000004153 8 7 0.000000258 -0.000000653 0.000005657 9 7 -0.000000406 0.000001913 -0.000000533 10 6 -0.000000058 0.000000131 0.000000228 11 6 0.000000012 -0.000000320 -0.000001803 12 6 0.000000242 -0.000001265 0.000001455 13 6 -0.000000108 0.000000709 0.000000237 14 6 -0.000000248 0.000001131 -0.000003077 15 6 0.000000184 -0.000001246 -0.000001843 16 6 0.000000141 -0.000000586 0.000000010 17 6 -0.000000436 0.000002431 0.000000567 18 6 0.000000258 -0.000001455 -0.000001750 19 6 -0.000000046 -0.000000153 -0.000000058 20 6 -0.000000526 0.000002848 0.000000695 21 6 0.000000432 -0.000001653 0.000004204 22 6 0.000000571 -0.000003232 -0.000002201 23 6 -0.000000190 0.000001584 0.000000419 24 6 0.000000107 -0.000000840 -0.000001548 25 6 0.000000017 0.000000423 0.000005669 26 6 0.000000235 -0.000001749 -0.000002096 27 6 -0.000000183 0.000000919 -0.000000806 28 6 0.000000088 -0.000001110 -0.000001767 29 6 -0.000000313 0.000001581 -0.000000515 30 6 -0.000000126 0.000000620 -0.000001029 31 6 -0.000000141 0.000001369 -0.000000836 32 1 0.000000198 -0.000001408 -0.000002149 33 1 0.000000263 -0.000001471 0.000001614 34 1 0.000000450 -0.000002563 0.000001098 35 1 -0.000000434 0.000002173 -0.000002702 36 1 -0.000000377 0.000001731 -0.000003036 37 1 -0.000000202 0.000000698 -0.000004442 38 1 -0.000000261 0.000001826 0.000001882 39 1 -0.000000579 0.000003365 0.000000781 40 1 0.000000221 -0.000001162 -0.000000181 41 1 -0.000000711 0.000004209 0.000000955 42 1 0.000000515 -0.000002838 0.000003799 43 1 0.000000719 -0.000004335 -0.000002324 44 1 -0.000000155 0.000001618 0.000006575 45 1 0.000000481 -0.000003089 -0.000002581 46 1 -0.000000285 0.000001658 -0.000000449 47 1 0.000000286 -0.000001843 -0.000002148 48 1 -0.000000506 0.000002945 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006575 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000041 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 5.23D-11 DEPred=-2.51D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00164 0.00321 0.00359 0.00518 0.00578 Eigenvalues --- 0.00783 0.00929 0.01166 0.01370 0.01494 Eigenvalues --- 0.01681 0.01839 0.01924 0.02096 0.02100 Eigenvalues --- 0.02149 0.02157 0.02171 0.02192 0.02199 Eigenvalues --- 0.02213 0.02216 0.02216 0.02224 0.02249 Eigenvalues --- 0.02258 0.02276 0.02287 0.02305 0.02462 Eigenvalues --- 0.02508 0.02554 0.02705 0.03095 0.03884 Eigenvalues --- 0.04923 0.05042 0.05323 0.05545 0.05611 Eigenvalues --- 0.05693 0.05982 0.06447 0.06546 0.06886 Eigenvalues --- 0.07609 0.08304 0.08430 0.09323 0.12525 Eigenvalues --- 0.14722 0.15090 0.15603 0.15930 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16019 Eigenvalues --- 0.16036 0.16084 0.16193 0.16339 0.17183 Eigenvalues --- 0.17556 0.19264 0.19647 0.21944 0.22271 Eigenvalues --- 0.22761 0.22995 0.23345 0.23871 0.24045 Eigenvalues --- 0.24194 0.24705 0.24725 0.25002 0.25041 Eigenvalues --- 0.25206 0.25512 0.25884 0.26577 0.27303 Eigenvalues --- 0.28026 0.28937 0.29399 0.30568 0.31878 Eigenvalues --- 0.32450 0.32796 0.33442 0.34510 0.34532 Eigenvalues --- 0.34536 0.34585 0.34675 0.34853 0.35059 Eigenvalues --- 0.35433 0.35488 0.35513 0.35561 0.35646 Eigenvalues --- 0.35732 0.35761 0.36015 0.36089 0.36230 Eigenvalues --- 0.36370 0.40446 0.41336 0.42009 0.42686 Eigenvalues --- 0.43061 0.43514 0.44422 0.45603 0.46268 Eigenvalues --- 0.46476 0.46836 0.47466 0.47622 0.47811 Eigenvalues --- 0.47922 0.48852 0.49505 0.50096 0.51850 Eigenvalues --- 0.52748 0.53681 0.54752 0.56364 0.61008 Eigenvalues --- 0.64924 0.65529 1.28793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.56658884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69472 0.30528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 -0.00000 0.00000 0.00000 2.10706 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 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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 0.000008 0.000004 NO Predicted change in Energy=-4.712677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701338 2.596186 2 9 0 -3.549687 -0.999798 1.766533 3 9 0 -6.991866 -0.956856 -1.398967 4 8 0 -0.814833 0.236477 -1.265654 5 7 0 -2.119177 2.019123 0.700680 6 7 0 1.555770 -1.052696 0.249861 7 7 0 -1.848929 2.725758 -0.421592 8 7 0 -3.658750 3.572148 0.623520 9 7 0 8.633144 0.990338 -1.670467 10 6 0 -1.514148 -0.222373 -0.134593 11 6 0 -0.878718 -1.580862 0.288810 12 6 0 -1.367173 0.817511 1.004017 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818949 -2.561859 -0.886573 15 6 0 0.489497 -1.408412 0.897809 16 6 0 -3.943044 -0.806077 0.487344 17 6 0 -3.470915 -0.247501 -1.767021 18 6 0 2.659020 -0.984278 1.074834 19 6 0 -5.286140 -0.988388 0.208170 20 6 0 -4.810075 -0.419803 -2.100274 21 6 0 -3.203768 2.529757 1.300531 22 6 0 2.417579 -1.300394 2.383230 23 6 0 -5.695401 -0.787343 -1.100644 24 6 0 3.954070 -0.573988 0.498436 25 6 0 -2.799263 3.644584 -0.421967 26 6 0 5.152256 -0.726559 1.207352 27 6 0 3.990503 -0.017037 -0.785800 28 6 0 6.357684 -0.323854 0.655592 29 6 0 5.190535 0.387169 -1.349130 30 6 0 6.379745 0.236132 -0.627242 31 6 0 7.625942 0.652956 -1.204310 32 1 0 -1.530211 -1.997648 1.061664 33 1 0 -0.313020 1.081597 1.107506 34 1 0 -1.735188 0.429371 1.952608 35 1 0 -0.160320 -2.178869 -1.666834 36 1 0 -1.815102 -2.714644 -1.308512 37 1 0 -0.436398 -3.527078 -0.546711 38 1 0 -1.012710 1.183285 -1.366109 39 1 0 -2.758108 0.033307 -2.532456 40 1 0 -5.983043 -1.274838 0.985311 41 1 0 -5.163980 -0.273352 -3.113408 42 1 0 -3.613111 2.120641 2.212761 43 1 0 3.102493 -1.307221 3.218094 44 1 0 -2.866896 4.390554 -1.200582 45 1 0 5.152767 -1.174176 2.194904 46 1 0 3.064219 0.097090 -1.336128 47 1 0 7.280689 -0.446775 1.210503 48 1 0 5.210194 0.820057 -2.342820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073730 3.506606 6.083425 2.957298 0.000000 6 N 2.560114 5.326235 8.705739 3.094917 4.810878 7 N 5.960643 4.643300 6.400524 2.824591 1.353463 8 N 7.159226 4.713922 5.975951 4.773211 2.188179 9 N 9.348039 12.813859 15.748213 9.486646 11.058623 10 C 3.851065 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107310 6.372484 2.392313 3.829917 12 C 3.663058 2.940648 6.368664 2.407091 1.449619 13 C 5.014795 2.369919 4.133588 2.419612 2.855133 14 C 3.920872 4.115330 6.398709 2.823900 5.019499 15 C 1.745048 4.151705 7.838997 3.014550 4.311848 16 C 5.234236 1.352251 3.588345 3.734385 3.369534 17 C 6.251300 3.613608 3.610504 2.745975 3.613078 18 C 2.534346 6.247138 9.962934 4.363002 5.656110 19 C 6.542565 2.333216 2.343797 4.864672 4.395150 20 C 7.400014 4.108183 2.353820 4.133914 4.586353 21 C 5.942856 3.576951 5.813214 4.189445 1.340487 22 C 1.715562 6.006575 10.146955 5.111245 5.867906 23 C 7.497678 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622057 11.115765 5.148913 6.606773 25 C 7.097824 5.188733 6.301246 4.032984 2.089253 26 C 4.705642 8.724170 12.422786 6.530647 7.789045 27 C 4.968937 8.020891 11.039549 4.835885 6.609369 28 C 6.079628 9.992352 13.521552 7.446487 8.794814 29 C 6.287199 9.382031 12.256417 6.007838 7.765107 30 C 6.759446 10.288406 13.446886 7.222847 8.784879 31 C 8.190484 11.681275 14.707471 8.451266 10.023111 32 H 2.775281 2.360261 6.080101 3.304466 4.075738 33 H 3.334531 3.904168 7.419210 2.568644 2.075251 34 H 3.346034 2.317230 6.386497 3.352830 2.059631 35 H 4.387963 4.966491 6.945148 2.534409 5.202440 36 H 4.787586 3.924970 5.467804 3.116327 5.151492 37 H 3.827546 4.629343 7.092711 3.850253 5.928582 38 H 5.212927 4.584271 6.350715 0.972466 2.488877 39 H 6.458438 4.491683 4.493320 2.328601 3.847710 40 H 6.948979 2.570443 2.608375 5.836207 5.085337 41 H 8.352832 5.191097 2.597624 4.752809 5.391988 42 H 5.822923 3.152821 5.825080 4.845597 2.128035 43 H 2.452447 6.815646 11.105678 6.150809 6.683395 44 H 8.043881 6.190789 6.756443 4.633740 3.130106 45 H 4.439305 8.714736 12.667093 7.041141 8.081524 46 H 4.898186 7.387382 10.111359 3.882195 5.891553 47 H 6.780267 10.858732 14.518104 8.493272 9.731293 48 H 7.108247 9.845515 12.366832 6.148317 8.026228 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612547 10.697907 12.767881 0.000000 10 C 3.203378 2.980926 4.424075 10.334268 0.000000 11 C 2.491427 4.471348 5.864650 10.046161 1.558375 12 C 3.551059 2.430197 3.603350 10.353216 1.548997 13 C 4.652165 3.361865 4.203299 11.780232 1.536037 14 C 3.034526 5.407029 6.926103 10.127915 2.553816 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509462 4.205394 4.389558 12.885797 2.574307 17 C 5.475738 3.644350 4.509954 12.167572 2.548410 18 C 1.379284 6.027045 7.802495 6.864834 4.411184 19 C 6.842339 5.099598 4.859980 14.184185 3.864220 20 C 6.815252 4.634750 4.967924 13.523807 3.842657 21 C 6.049056 2.199935 1.323606 12.300777 3.533924 22 C 2.314160 6.502309 7.984988 7.766155 4.791663 23 C 7.380633 5.253411 5.111345 14.449638 4.328432 24 C 2.458210 6.738662 8.669551 5.389341 5.515955 25 C 6.440660 1.321884 1.355362 11.802699 4.085029 26 C 3.736023 7.974242 9.821077 4.831787 6.818794 27 C 2.841322 6.461774 8.566184 4.832345 5.546838 28 C 4.873829 8.820939 10.747503 3.509326 7.912043 29 C 4.223920 7.475518 9.609645 3.509791 6.841009 30 C 5.069628 8.599511 10.651985 2.595179 7.922529 31 C 6.470769 9.730485 11.798598 1.159993 9.244011 32 H 3.327947 4.961068 5.978736 10.940127 2.140769 33 H 2.963636 2.720372 4.198928 9.367994 2.164683 34 H 3.990773 3.305019 3.917092 10.997439 2.197734 35 H 2.808370 5.334547 7.110481 9.347133 2.829928 36 H 4.068583 5.512326 6.830486 11.091607 2.771295 37 H 3.275030 6.411619 7.883655 10.194433 3.500352 38 H 3.769358 1.992635 4.082501 9.652583 1.934927 39 H 5.246926 3.540006 4.826462 11.463837 2.713404 40 H 7.577858 5.922419 5.387625 15.027212 4.725769 41 H 7.554732 5.218246 5.569400 13.929810 4.711392 42 H 6.374980 3.227743 2.152822 12.896814 3.924975 43 H 3.356717 7.350429 8.732380 7.730777 5.807820 44 H 7.161894 2.101101 2.150388 12.001382 4.923957 45 H 4.091008 8.430853 10.131124 5.633759 7.126025 46 H 2.472405 5.646706 7.817580 5.650009 4.744173 47 H 5.836496 9.801971 11.669089 3.492051 8.899932 48 H 4.856337 7.560028 9.748402 3.492512 7.153998 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838019 4.492072 17 C 3.567040 3.638494 1.394848 3.628273 4.912626 18 C 3.672784 4.411541 5.890143 4.293269 2.217670 19 C 4.447797 4.387818 2.448942 4.861077 5.831810 20 C 4.744612 4.798035 2.438513 4.689409 6.168574 21 C 4.829765 2.528396 3.456401 6.032856 5.414015 22 C 3.915461 4.551055 6.181978 4.770537 2.436318 23 C 5.075499 5.073333 2.792495 5.193700 6.529357 24 C 4.941010 5.523360 7.021051 5.352719 3.585949 25 C 5.612395 3.475148 4.082740 6.531267 6.171751 26 C 6.160048 6.702868 8.326526 6.588485 4.722506 27 C 5.225863 5.710044 7.008856 5.442160 4.126440 28 C 7.353918 7.816491 9.424265 7.674048 5.972483 29 C 6.587247 6.980403 8.277333 6.710039 5.511134 30 C 7.538296 7.938119 9.403703 7.727691 6.302803 31 C 8.919002 9.261744 10.705433 9.041692 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184147 2.624528 34 H 2.746416 1.088995 2.863250 4.224678 3.072339 35 H 2.167545 4.191448 3.541564 1.090542 2.755587 36 H 2.171109 4.245533 2.704409 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713670 3.780688 3.754842 39 H 3.754623 3.880248 2.130405 3.633752 4.938847 40 H 5.160707 5.067991 3.424296 5.641652 6.474509 41 H 5.625667 5.706042 3.422494 5.392156 7.024245 42 H 4.987947 2.864166 3.752793 6.272083 5.569084 43 H 4.950316 5.421673 7.181543 5.813787 3.495956 44 H 6.467530 4.458257 4.880718 7.254566 7.021155 45 H 6.338565 6.920596 8.607332 6.861674 4.845969 46 H 4.582870 5.062857 6.147759 4.727696 3.726419 47 H 8.289246 8.742230 10.415549 8.629917 6.866063 48 H 7.054412 7.379910 8.513124 7.064600 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796697 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512206 4.146614 6.838982 4.231652 4.779707 22 C 6.655544 7.280627 1.367524 8.010963 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900532 7.769768 1.475712 9.254051 9.142609 25 C 4.684385 4.172363 7.311610 5.295853 4.835216 26 C 9.124101 9.134302 2.510020 10.489377 10.501548 27 C 8.073701 7.529188 2.484021 9.380171 8.907313 28 C 10.313382 10.123055 3.780481 11.671351 11.503166 29 C 9.392483 8.694720 3.763646 10.680733 10.061193 30 C 10.434964 9.928167 4.269690 11.759687 11.305403 31 C 11.782696 11.147543 5.704853 13.092401 12.514315 32 H 2.751627 3.851079 4.310075 3.981716 4.821302 33 H 4.138235 4.472327 3.619659 5.461278 5.724295 34 H 2.923689 4.160113 4.698719 4.202662 5.157700 35 H 4.564433 3.834092 4.110045 5.586315 4.990231 36 H 3.375777 3.006450 5.356517 4.162739 3.855262 37 H 4.557377 4.631747 4.321672 5.525830 5.585496 38 H 3.997462 2.872395 4.913058 5.045465 4.186749 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413444 4.633248 7.090489 4.059985 5.146732 43 H 7.572829 8.317696 2.212357 8.917986 9.575034 44 H 5.568856 4.711395 8.037542 6.063855 5.265446 45 H 9.262022 9.535380 2.740327 10.627908 10.875470 46 H 7.296745 6.558383 2.673253 8.561052 7.928152 47 H 11.252744 11.158063 4.654797 12.618368 12.535890 48 H 9.717814 8.765437 4.630817 10.952216 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887804 0.000000 23 C 4.793436 8.844266 0.000000 24 C 7.842909 2.537896 9.783397 0.000000 25 C 2.091282 7.716047 5.337620 8.015672 0.000000 26 C 8.968578 3.031572 11.090635 1.400532 9.218905 27 C 7.911793 3.763488 9.721586 1.400280 7.722743 28 C 9.999020 4.411665 12.189177 2.421699 10.037894 29 C 9.059564 4.946479 10.951932 2.422017 8.677975 30 C 10.040953 5.207937 12.127685 2.794163 9.793562 31 C 11.272942 6.619144 13.399380 4.229348 10.874135 32 H 4.832727 4.221107 4.846568 5.693976 5.970464 33 H 3.238958 3.841553 6.110555 4.617357 3.884533 34 H 2.644533 4.519181 5.146458 5.957264 4.136236 35 H 6.343421 4.880604 5.735333 4.918560 6.513549 36 H 6.019904 5.791774 4.337560 6.413331 6.495715 37 H 6.910564 4.657022 5.955679 5.393448 7.551916 38 H 3.704685 5.656243 5.087380 5.588688 3.184520 39 H 4.595941 7.261575 3.369160 7.389753 4.182963 40 H 4.722148 8.516178 2.161388 9.973688 6.026408 41 H 5.584148 9.420609 2.144251 9.811963 5.309045 42 H 1.080325 6.935544 4.875547 8.213535 3.150641 43 H 7.626819 1.079885 9.814515 2.942678 8.520630 44 H 3.135540 8.553144 5.900935 8.605748 1.080410 45 H 9.184264 2.744567 11.344295 2.162199 9.659361 46 H 7.222015 4.025509 8.807304 2.146580 6.913814 47 H 10.899160 5.074819 13.184700 3.404353 11.000437 48 H 9.326941 5.884773 11.093184 3.404988 8.707413 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803841 6.149327 8.073745 7.527795 8.391041 33 H 5.757485 4.828241 6.832116 6.066828 6.965433 34 H 7.023422 6.362522 8.230685 7.672606 8.517341 35 H 6.212375 4.762254 7.163736 5.942822 7.048789 36 H 7.669819 6.423033 8.738879 7.661712 8.736516 37 H 6.492510 5.654644 7.606952 6.901273 7.786401 38 H 6.948166 5.177805 7.789830 6.254146 7.489420 39 H 8.782791 6.971161 9.663792 8.044029 9.336559 40 H 11.151000 10.207376 12.381706 11.535195 12.558737 41 H 11.193707 9.449233 12.122568 10.524492 11.819398 42 H 9.270871 8.448430 10.383501 9.653816 10.558132 43 H 2.929467 4.299338 4.257898 5.300038 5.282890 44 H 9.812735 8.162280 10.524443 8.998408 10.153240 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279816 3.311405 0.000000 34 H 9.881643 2.593496 1.778245 0.000000 35 H 8.298135 3.058454 4.283797 4.731118 0.000000 36 H 10.024216 2.492585 4.743926 4.530576 1.775881 37 H 9.105298 2.474359 4.898116 4.856639 1.774419 38 H 8.656428 4.034876 2.572679 3.479114 3.481535 39 H 10.486965 4.306996 4.508513 4.617254 3.520161 40 H 13.918165 4.511763 6.141407 4.678063 6.461830 41 H 12.964752 5.797301 6.571438 6.157511 5.546187 42 H 11.838361 4.756449 3.632052 2.540604 6.742315 43 H 6.622805 5.156435 4.671912 5.293426 5.938707 44 H 11.138640 6.907504 4.774803 5.187902 7.120411 45 H 4.583630 6.828216 6.012136 7.076298 6.644646 46 H 4.597356 5.589822 4.283263 5.827563 3.960682 47 H 2.675805 8.947587 7.746674 9.088696 8.163812 48 H 2.675812 8.059964 6.517595 8.175675 6.188128 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815711 0.000000 39 H 3.152544 4.691468 2.393581 0.000000 40 H 4.970554 6.179398 6.022935 4.948347 0.000000 41 H 4.520237 6.286867 4.733696 2.493945 4.298062 42 H 6.245974 7.042935 4.522060 5.254054 4.318853 43 H 6.830355 5.623635 6.644730 8.319404 9.355925 44 H 7.183436 8.308054 3.708366 4.557557 6.825333 45 H 7.949727 6.655176 7.500103 9.294509 11.201764 46 H 5.631552 5.100205 4.219250 5.944305 9.440562 47 H 9.706806 8.492909 8.836091 10.724630 13.291464 48 H 7.932129 7.348985 6.309551 8.009293 11.863962 41 42 43 44 45 41 H 0.000000 42 H 6.041893 0.000000 43 H 10.463812 7.606594 0.000000 44 H 5.539631 4.166563 9.360712 0.000000 45 H 11.637222 9.364655 2.295265 10.334918 0.000000 46 H 8.426102 7.827905 4.765972 7.323273 4.294920 47 H 13.175586 11.237038 4.714670 11.497241 2.454834 48 H 10.460058 10.014766 6.315970 8.904635 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293369712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872200975 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1621 1428. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003397 -0.000002264 2 9 0.000000378 -0.000002268 -0.000000370 3 9 -0.000000341 0.000001998 0.000000460 4 8 -0.000000280 0.000001595 0.000000619 5 7 0.000000220 -0.000000920 0.000003424 6 7 -0.000000007 -0.000000378 -0.000001630 7 7 0.000000012 0.000000615 0.000004181 8 7 0.000000214 -0.000000898 0.000005563 9 7 -0.000000420 0.000001884 -0.000000544 10 6 -0.000000041 0.000000189 0.000000167 11 6 0.000000022 -0.000000400 -0.000001770 12 6 0.000000284 -0.000001312 0.000001528 13 6 -0.000000128 0.000000644 0.000000223 14 6 -0.000000275 0.000001175 -0.000003077 15 6 0.000000209 -0.000001237 -0.000001882 16 6 0.000000127 -0.000000544 -0.000000106 17 6 -0.000000365 0.000002387 0.000000645 18 6 0.000000209 -0.000001520 -0.000001794 19 6 0.000000055 -0.000000181 0.000000053 20 6 -0.000000462 0.000002882 0.000000650 21 6 0.000000378 -0.000001685 0.000004120 22 6 0.000000522 -0.000003295 -0.000002136 23 6 -0.000000304 0.000001558 0.000000410 24 6 0.000000127 -0.000000786 -0.000001549 25 6 -0.000000010 0.000000788 0.000005590 26 6 0.000000264 -0.000001758 -0.000002016 27 6 -0.000000178 0.000000889 -0.000000832 28 6 0.000000127 -0.000001106 -0.000001689 29 6 -0.000000365 0.000001580 -0.000000603 30 6 -0.000000200 0.000000591 -0.000001010 31 6 -0.000000036 0.000001423 -0.000000862 32 1 0.000000202 -0.000001388 -0.000002164 33 1 0.000000306 -0.000001490 0.000001622 34 1 0.000000473 -0.000002543 0.000001065 35 1 -0.000000437 0.000002165 -0.000002716 36 1 -0.000000366 0.000001739 -0.000003044 37 1 -0.000000214 0.000000700 -0.000004430 38 1 -0.000000283 0.000001787 0.000001907 39 1 -0.000000568 0.000003404 0.000000799 40 1 0.000000198 -0.000001179 -0.000000189 41 1 -0.000000724 0.000004221 0.000000936 42 1 0.000000572 -0.000002862 0.000003695 43 1 0.000000715 -0.000004366 -0.000002321 44 1 -0.000000133 0.000001635 0.000006563 45 1 0.000000478 -0.000003049 -0.000002608 46 1 -0.000000292 0.000001635 -0.000000459 47 1 0.000000289 -0.000001821 -0.000002140 48 1 -0.000000496 0.000002898 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001807 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 0.000000054 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= -1.41D-11 DEPred=-4.71D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00316 0.00334 0.00538 0.00605 Eigenvalues --- 0.00795 0.00926 0.01235 0.01365 0.01487 Eigenvalues --- 0.01655 0.01831 0.01933 0.02091 0.02101 Eigenvalues --- 0.02151 0.02159 0.02173 0.02191 0.02199 Eigenvalues --- 0.02212 0.02214 0.02216 0.02221 0.02250 Eigenvalues --- 0.02257 0.02276 0.02288 0.02305 0.02468 Eigenvalues --- 0.02509 0.02549 0.02705 0.03105 0.03881 Eigenvalues --- 0.04921 0.05123 0.05320 0.05552 0.05611 Eigenvalues --- 0.05695 0.05948 0.06439 0.06539 0.06961 Eigenvalues --- 0.07593 0.08322 0.08428 0.09320 0.12588 Eigenvalues --- 0.14646 0.15267 0.15647 0.15935 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16035 0.16077 0.16211 0.16345 0.17167 Eigenvalues --- 0.17501 0.19239 0.19937 0.21952 0.22252 Eigenvalues --- 0.22746 0.22932 0.23319 0.23871 0.24052 Eigenvalues --- 0.24174 0.24700 0.24738 0.25000 0.25155 Eigenvalues --- 0.25213 0.25544 0.25862 0.26579 0.27303 Eigenvalues --- 0.28053 0.28920 0.29405 0.30563 0.31854 Eigenvalues --- 0.32414 0.32926 0.33641 0.34512 0.34529 Eigenvalues --- 0.34561 0.34617 0.34719 0.34870 0.35041 Eigenvalues --- 0.35451 0.35488 0.35521 0.35560 0.35641 Eigenvalues --- 0.35728 0.35761 0.36011 0.36088 0.36228 Eigenvalues --- 0.36434 0.40491 0.41360 0.42001 0.42699 Eigenvalues --- 0.43078 0.43522 0.44301 0.45656 0.46289 Eigenvalues --- 0.46579 0.46852 0.47529 0.47628 0.47805 Eigenvalues --- 0.47967 0.48795 0.49460 0.50051 0.52000 Eigenvalues --- 0.52735 0.53692 0.54786 0.56383 0.61094 Eigenvalues --- 0.65080 0.65910 1.29049 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.85012619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44129 0.55871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 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0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.304542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701322 2.596193 2 9 0 -3.549692 -0.999809 1.766530 3 9 0 -6.991859 -0.956866 -1.398984 4 8 0 -0.814830 0.236487 -1.265643 5 7 0 -2.119187 2.019126 0.700689 6 7 0 1.555771 -1.052690 0.249864 7 7 0 -1.848928 2.725767 -0.421577 8 7 0 -3.658772 3.572139 0.623512 9 7 0 8.633149 0.990313 -1.670484 10 6 0 -1.514148 -0.222367 -0.134585 11 6 0 -0.878716 -1.580855 0.288817 12 6 0 -1.367182 0.817515 1.004027 13 6 0 -2.998761 -0.433021 -0.467692 14 6 0 -0.818946 -2.561853 -0.886565 15 6 0 0.489499 -1.408402 0.897815 16 6 0 -3.943045 -0.806084 0.487340 17 6 0 -3.470910 -0.247495 -1.767021 18 6 0 2.659023 -0.984271 1.074836 19 6 0 -5.286139 -0.988399 0.208159 20 6 0 -4.810068 -0.419800 -2.100279 21 6 0 -3.203791 2.529749 1.300525 22 6 0 2.417583 -1.300382 2.383233 23 6 0 -5.695396 -0.787348 -1.100655 24 6 0 3.954073 -0.573986 0.498435 25 6 0 -2.799269 3.644587 -0.421961 26 6 0 5.152260 -0.726563 1.207347 27 6 0 3.990505 -0.017036 -0.785802 28 6 0 6.357689 -0.323865 0.655583 29 6 0 5.190537 0.387163 -1.349135 30 6 0 6.379749 0.236121 -0.627251 31 6 0 7.625947 0.652937 -1.204323 32 1 0 -1.530208 -1.997642 1.061672 33 1 0 -0.313030 1.081603 1.107522 34 1 0 -1.735201 0.429372 1.952615 35 1 0 -0.160318 -2.178861 -1.666827 36 1 0 -1.815098 -2.714640 -1.308503 37 1 0 -0.436392 -3.527071 -0.546703 38 1 0 -1.012707 1.183294 -1.366095 39 1 0 -2.758101 0.033320 -2.532452 40 1 0 -5.983044 -1.274856 0.985297 41 1 0 -5.163969 -0.273345 -3.113414 42 1 0 -3.613144 2.120625 2.212747 43 1 0 3.102498 -1.307207 3.218097 44 1 0 -2.866896 4.390560 -1.200574 45 1 0 5.152772 -1.174180 2.194900 46 1 0 3.064220 0.097095 -1.336126 47 1 0 7.280695 -0.446791 1.210492 48 1 0 5.210195 0.820051 -2.342826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599892 4.266376 6.292658 0.000000 5 N 5.073728 3.506612 6.083427 2.957298 0.000000 6 N 2.560114 5.326239 8.705737 3.094914 4.810885 7 N 5.960636 4.643310 6.400535 2.824593 1.353463 8 N 7.159227 4.713925 5.975939 4.773205 2.188179 9 N 9.348039 12.813870 15.748209 9.486647 11.058646 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372484 2.392313 3.829917 12 C 3.663056 2.940651 6.368664 2.407092 1.449619 13 C 5.014797 2.369919 4.133588 2.419612 2.855134 14 C 3.920873 4.115321 6.398703 2.823902 5.019499 15 C 1.745048 4.151707 7.838998 3.014546 4.311850 16 C 5.234241 1.352251 3.588345 3.734385 3.369537 17 C 6.251302 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247145 9.962934 4.362999 5.656118 19 C 6.542571 2.333216 2.343797 4.864673 4.395153 20 C 7.400017 4.108183 2.353820 4.133914 4.586351 21 C 5.942860 3.576952 5.813199 4.189439 1.340487 22 C 1.715562 6.006583 10.146959 5.111239 5.867911 23 C 7.497683 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622065 11.115764 5.148910 6.606786 25 C 7.097820 5.188741 6.301249 4.032982 2.089253 26 C 4.705642 8.724180 12.422786 6.530644 7.789060 27 C 4.968937 8.020898 11.039546 4.835883 6.609383 28 C 6.079628 9.992362 13.521552 7.446485 8.794832 29 C 6.287199 9.382039 12.256413 6.007838 7.765124 30 C 6.759446 10.288416 13.446883 7.222847 8.784898 31 C 8.190484 11.681286 14.707467 8.451267 10.023132 32 H 2.775282 2.360257 6.080105 3.304466 4.075737 33 H 3.334523 3.904170 7.419210 2.568646 2.075250 34 H 3.346037 2.317232 6.386495 3.352831 2.059631 35 H 4.387964 4.966483 6.945139 2.534411 5.202441 36 H 4.787587 3.924957 5.467797 3.116332 5.151491 37 H 3.827548 4.629334 7.092706 3.850254 5.928581 38 H 5.212919 4.584274 6.350718 0.972466 2.488877 39 H 6.458437 4.491683 4.493320 2.328601 3.847705 40 H 6.948986 2.570443 2.608375 5.836208 5.085342 41 H 8.352834 5.191097 2.597624 4.752809 5.391984 42 H 5.822931 3.152815 5.825055 4.845590 2.128035 43 H 2.452447 6.815656 11.105684 6.150803 6.683400 44 H 8.043875 6.190798 6.756452 4.633738 3.130106 45 H 4.439305 8.714745 12.667095 7.041138 8.081538 46 H 4.898186 7.387388 10.111355 3.882194 5.891564 47 H 6.780267 10.858743 14.518104 8.493271 9.731312 48 H 7.108247 9.845523 12.366826 6.148317 8.026245 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979979 2.254793 0.000000 9 N 7.612547 10.697921 12.767911 0.000000 10 C 3.203380 2.980929 4.424070 10.334274 0.000000 11 C 2.491426 4.471350 5.864646 10.046161 1.558375 12 C 3.551068 2.430197 3.603350 10.353235 1.548997 13 C 4.652165 3.361873 4.203290 11.780234 1.536037 14 C 3.034523 5.407033 6.926096 10.127908 2.553816 15 C 1.297424 4.929543 6.487617 8.869556 2.546985 16 C 5.509464 4.205404 4.389554 12.885802 2.574307 17 C 5.475737 3.644356 4.509938 12.167569 2.548410 18 C 1.379284 6.027045 7.802506 6.864834 4.411186 19 C 6.842340 5.099609 4.859974 14.184187 3.864220 20 C 6.815250 4.634758 4.967907 13.523802 3.842657 21 C 6.049065 2.199935 1.323606 12.300809 3.533918 22 C 2.314160 6.502305 7.984997 7.766155 4.791664 23 C 7.380632 5.253422 5.111332 14.449636 4.328432 24 C 2.458210 6.738666 8.669568 5.389341 5.515958 25 C 6.440663 1.321884 1.355362 11.802719 4.085028 26 C 3.736022 7.974247 9.821099 4.831787 6.818797 27 C 2.841322 6.461780 8.566199 4.832345 5.546841 28 C 4.873829 8.820947 10.747528 3.509326 7.912047 29 C 4.223920 7.475527 9.609665 3.509791 6.841013 30 C 5.069627 8.599521 10.652010 2.595179 7.922533 31 C 6.470769 9.730497 11.798626 1.159993 9.244016 32 H 3.327947 4.961070 5.978732 10.940126 2.140769 33 H 2.963647 2.720369 4.198931 9.368019 2.164683 34 H 3.990785 3.305019 3.917093 10.997462 2.197734 35 H 2.808368 5.334551 7.110473 9.347125 2.829927 36 H 4.068581 5.512333 6.830476 11.091599 2.771296 37 H 3.275026 6.411622 7.883648 10.194420 3.500352 38 H 3.769355 1.992637 4.082496 9.652587 1.934927 39 H 5.246923 3.540008 4.826443 11.463830 2.713404 40 H 7.577860 5.922431 5.387623 15.027217 4.725769 41 H 7.554729 5.218252 5.569379 13.929801 4.711392 42 H 6.374992 3.227743 2.152822 12.896852 3.924967 43 H 3.356717 7.350424 8.732391 7.730777 5.807820 44 H 7.161894 2.101101 2.150388 12.001397 4.923957 45 H 4.091007 8.430857 10.131146 5.633759 7.126028 46 H 2.472405 5.646711 7.817591 5.650009 4.744177 47 H 5.836495 9.801980 11.669116 3.492051 8.899937 48 H 4.856337 7.560038 9.748422 3.492512 7.154003 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838012 4.492073 17 C 3.567042 3.638492 1.394848 3.628273 4.912626 18 C 3.672783 4.411550 5.890144 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861069 5.831811 20 C 4.744613 4.798034 2.438513 4.689407 6.168574 21 C 4.829760 2.528396 3.456390 6.032848 5.414018 22 C 3.915461 4.551060 6.181980 4.770536 2.436318 23 C 5.075499 5.073333 2.792495 5.193695 6.529358 24 C 4.941009 5.523373 7.021052 5.352714 3.585949 25 C 5.612394 3.475148 4.082741 6.531266 6.171750 26 C 6.160047 6.702883 8.326528 6.588480 4.722505 27 C 5.225863 5.710058 7.008857 5.442156 4.126440 28 C 7.353917 7.816507 9.424268 7.674041 5.972483 29 C 6.587247 6.980419 8.277334 6.710034 5.511134 30 C 7.538295 7.938137 9.403704 7.727684 6.302803 31 C 8.919001 9.261763 10.705435 9.041685 7.719909 32 H 1.093370 2.820463 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184149 2.624529 34 H 2.746416 1.088995 2.863249 4.224677 3.072345 35 H 2.167545 4.191450 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424238 2.713672 3.780691 3.754837 39 H 3.754625 3.880245 2.130405 3.633757 4.938846 40 H 5.160706 5.067993 3.424296 5.641643 6.474511 41 H 5.625669 5.706040 3.422494 5.392156 7.024245 42 H 4.987941 2.864166 3.752776 6.272071 5.569089 43 H 4.950316 5.421677 7.181546 5.813786 3.495956 44 H 6.467529 4.458257 4.880721 7.254567 7.021152 45 H 6.338563 6.920609 8.607335 6.861668 4.845968 46 H 4.582871 5.062869 6.147759 4.727694 3.726420 47 H 8.289245 8.742247 10.415552 8.629909 6.866062 48 H 7.054413 7.379927 8.513124 7.064596 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796696 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512199 4.146597 6.838996 4.231642 4.779689 22 C 6.655549 7.280627 1.367524 8.010969 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900536 7.769766 1.475712 9.254054 9.142606 25 C 4.684391 4.172360 7.311613 5.295859 4.835214 26 C 9.124106 9.134300 2.510020 10.489381 10.501546 27 C 8.073704 7.529184 2.484021 9.380172 8.907308 28 C 10.313387 10.123053 3.780481 11.671355 11.503163 29 C 9.392486 8.694716 3.763646 10.680734 10.061188 30 C 10.434969 9.928164 4.269690 11.759689 11.305398 31 C 11.782701 11.147539 5.704853 13.092404 12.514310 32 H 2.751628 3.851084 4.310075 3.981718 4.821307 33 H 4.138236 4.472326 3.619669 5.461279 5.724294 34 H 2.923689 4.160111 4.698733 4.202661 5.157698 35 H 4.564425 3.834088 4.110042 5.586306 4.990225 36 H 3.375766 3.006453 5.356515 4.162727 3.855261 37 H 4.557371 4.631749 4.321668 5.525823 5.585497 38 H 3.997465 2.872396 4.913053 5.045468 4.186751 39 H 3.350796 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413428 4.633225 7.090508 4.059965 5.146706 43 H 7.572836 8.317697 2.212357 8.917993 9.575036 44 H 5.568864 4.711395 8.037542 6.063865 5.265448 45 H 9.262027 9.535379 2.740327 10.627912 10.875469 46 H 7.296747 6.558379 2.673252 8.561052 7.928147 47 H 11.252750 11.158061 4.654798 12.618373 12.535888 48 H 9.717817 8.765432 4.630817 10.952217 10.099590 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793422 8.844270 0.000000 24 C 7.842929 2.537896 9.783397 0.000000 25 C 2.091282 7.716047 5.337623 8.015680 0.000000 26 C 8.968603 3.031573 11.090636 1.400532 9.218916 27 C 7.911811 3.763488 9.721584 1.400280 7.722751 28 C 9.999048 4.411665 12.189177 2.421699 10.037908 29 C 9.059587 4.946479 10.951929 2.422017 8.677987 30 C 10.040980 5.207937 12.127684 2.794163 9.793577 31 C 11.272972 6.619144 13.399378 4.229348 10.874152 32 H 4.832722 4.221108 4.846572 5.693976 5.970463 33 H 3.238962 3.841555 6.110555 4.617373 3.884532 34 H 2.644533 4.519192 5.146456 5.957282 4.136237 35 H 6.343414 4.880603 5.735324 4.918556 6.513547 36 H 6.019893 5.791774 4.337553 6.413327 6.495715 37 H 6.910558 4.657021 5.955675 5.393440 7.551915 38 H 3.704679 5.656236 5.087383 5.588686 3.184518 39 H 4.595923 7.261573 3.369160 7.389748 4.182955 40 H 4.722143 8.516186 2.161388 9.973693 6.026418 41 H 5.584128 9.420609 2.144251 9.811959 5.309040 42 H 1.080325 6.935563 4.875522 8.213560 3.150641 43 H 7.626834 1.079885 9.814520 2.942678 8.520630 44 H 3.135540 8.553141 5.900943 8.605752 1.080410 45 H 9.184288 2.744568 11.344297 2.162199 9.659371 46 H 7.222028 4.025509 8.807301 2.146580 6.913819 47 H 10.899190 5.074820 13.184700 3.404353 11.000453 48 H 9.326963 5.884773 11.093180 3.404988 8.707425 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757502 4.828260 6.832136 6.066850 6.965455 34 H 7.023441 6.362539 8.230706 7.672625 8.517362 35 H 6.212369 4.762250 7.163729 5.942816 7.048782 36 H 7.669813 6.423030 8.738873 7.661708 8.736510 37 H 6.492500 5.654638 7.606941 6.901265 7.786390 38 H 6.948164 5.177805 7.789830 6.254147 7.489421 39 H 8.782786 6.971155 9.663787 8.044022 9.336553 40 H 11.151006 10.207378 12.381712 11.535198 12.558742 41 H 11.193702 9.449226 12.122562 10.524484 11.819390 42 H 9.270902 8.448453 10.383535 9.653844 10.558165 43 H 2.929468 4.299337 4.257899 5.300038 5.282890 44 H 9.812741 8.162284 10.524452 8.998415 10.153251 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279839 3.311401 0.000000 34 H 9.881666 2.593492 1.778245 0.000000 35 H 8.298127 3.058454 4.283802 4.731120 0.000000 36 H 10.024209 2.492585 4.743928 4.530573 1.775881 37 H 9.105286 2.474359 4.898117 4.856638 1.774419 38 H 8.656430 4.034875 2.572678 3.479114 3.481537 39 H 10.486959 4.307001 4.508512 4.617251 3.520161 40 H 13.918170 4.511763 6.141408 4.678063 6.461820 41 H 12.964744 5.797307 6.571438 6.157509 5.546182 42 H 11.838397 4.756440 3.632058 2.540605 6.742305 43 H 6.622805 5.156436 4.671913 5.293438 5.938706 44 H 11.138653 6.907504 4.774802 5.187903 7.120411 45 H 4.583630 6.828215 6.012150 7.076317 6.644640 46 H 4.597356 5.589823 4.283280 5.827578 3.960680 47 H 2.675805 8.947586 7.746693 9.088718 8.163805 48 H 2.675812 8.059965 6.517617 8.175694 6.188123 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815712 0.000000 39 H 3.152553 4.691473 2.393581 0.000000 40 H 4.970540 6.179389 6.022939 4.948347 0.000000 41 H 4.520239 6.286870 4.733698 2.493945 4.298062 42 H 6.245956 7.042925 4.522054 5.254032 4.318836 43 H 6.830354 5.623633 6.644722 8.319402 9.355935 44 H 7.183439 8.308054 3.708364 4.557551 6.825345 45 H 7.949722 6.655166 7.500101 9.294505 11.201771 46 H 5.631551 5.100201 4.219249 5.944299 9.440563 47 H 9.706799 8.492897 8.836091 10.724625 13.291470 48 H 7.932126 7.348977 6.309554 8.009286 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041866 0.000000 43 H 10.463813 7.606616 0.000000 44 H 5.539631 4.166563 9.360708 0.000000 45 H 11.637219 9.364686 2.295267 10.334924 0.000000 46 H 8.426095 7.827922 4.765971 7.323274 4.294920 47 H 13.175581 11.237076 4.714671 11.497252 2.454834 48 H 10.460049 10.014792 6.315969 8.904644 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291107335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869938441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1607 720. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2692 74. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000549 -0.000003498 -0.000002300 2 9 0.000000405 -0.000002247 -0.000000363 3 9 -0.000000327 0.000002020 0.000000478 4 8 -0.000000311 0.000001681 0.000000637 5 7 0.000000189 -0.000000859 0.000003109 6 7 0.000000027 -0.000000430 -0.000001594 7 7 -0.000000146 0.000000459 0.000003988 8 7 0.000000323 -0.000000685 0.000005748 9 7 -0.000000345 0.000001958 -0.000000545 10 6 0.000000023 0.000000152 0.000000191 11 6 0.000000012 -0.000000353 -0.000001796 12 6 0.000000267 -0.000001358 0.000001509 13 6 -0.000000079 0.000000690 0.000000214 14 6 -0.000000268 0.000001159 -0.000003094 15 6 0.000000206 -0.000001219 -0.000001854 16 6 0.000000104 -0.000000576 0.000000036 17 6 -0.000000425 0.000002382 0.000000547 18 6 0.000000221 -0.000001503 -0.000001776 19 6 -0.000000040 -0.000000132 -0.000000030 20 6 -0.000000483 0.000002848 0.000000692 21 6 0.000000399 -0.000001591 0.000004336 22 6 0.000000536 -0.000003258 -0.000002166 23 6 -0.000000251 0.000001582 0.000000386 24 6 0.000000112 -0.000000833 -0.000001552 25 6 0.000000097 0.000000504 0.000005575 26 6 0.000000268 -0.000001769 -0.000002054 27 6 -0.000000165 0.000000897 -0.000000836 28 6 0.000000119 -0.000001036 -0.000001838 29 6 -0.000000214 0.000001579 -0.000000508 30 6 -0.000000072 0.000000659 -0.000001063 31 6 -0.000000357 0.000001285 -0.000000742 32 1 0.000000187 -0.000001413 -0.000002146 33 1 0.000000298 -0.000001471 0.000001616 34 1 0.000000457 -0.000002555 0.000001092 35 1 -0.000000438 0.000002167 -0.000002704 36 1 -0.000000376 0.000001735 -0.000003046 37 1 -0.000000209 0.000000702 -0.000004435 38 1 -0.000000269 0.000001802 0.000001908 39 1 -0.000000576 0.000003355 0.000000786 40 1 0.000000209 -0.000001149 -0.000000180 41 1 -0.000000706 0.000004206 0.000000952 42 1 0.000000578 -0.000002823 0.000003770 43 1 0.000000712 -0.000004346 -0.000002317 44 1 -0.000000171 0.000001624 0.000006547 45 1 0.000000476 -0.000003067 -0.000002589 46 1 -0.000000303 0.000001630 -0.000000466 47 1 0.000000269 -0.000001815 -0.000002131 48 1 -0.000000513 0.000002912 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001807 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 0.000000074 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -1.27D-11 DEPred=-1.30D-11 R= 9.76D-01 Trust test= 9.76D-01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00300 0.00382 0.00489 0.00641 Eigenvalues --- 0.00787 0.00923 0.01153 0.01362 0.01495 Eigenvalues --- 0.01714 0.01856 0.01935 0.02094 0.02101 Eigenvalues --- 0.02149 0.02156 0.02170 0.02192 0.02200 Eigenvalues --- 0.02212 0.02216 0.02221 0.02227 0.02249 Eigenvalues --- 0.02260 0.02276 0.02287 0.02309 0.02462 Eigenvalues --- 0.02508 0.02603 0.02708 0.03109 0.03893 Eigenvalues --- 0.04940 0.05068 0.05310 0.05539 0.05611 Eigenvalues --- 0.05691 0.05979 0.06446 0.06536 0.06865 Eigenvalues --- 0.07613 0.08304 0.08432 0.09318 0.12476 Eigenvalues --- 0.14744 0.15192 0.15684 0.15929 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16023 Eigenvalues --- 0.16039 0.16078 0.16188 0.16350 0.17187 Eigenvalues --- 0.17616 0.19286 0.19636 0.21958 0.22266 Eigenvalues --- 0.22782 0.22998 0.23394 0.23919 0.24062 Eigenvalues --- 0.24198 0.24718 0.24832 0.24972 0.25118 Eigenvalues --- 0.25262 0.25508 0.25865 0.26596 0.27298 Eigenvalues --- 0.28073 0.28876 0.29393 0.30578 0.31869 Eigenvalues --- 0.32507 0.32712 0.33395 0.34501 0.34522 Eigenvalues --- 0.34539 0.34590 0.34683 0.34853 0.35064 Eigenvalues --- 0.35426 0.35489 0.35517 0.35566 0.35648 Eigenvalues --- 0.35734 0.35768 0.36015 0.36088 0.36228 Eigenvalues --- 0.36354 0.40331 0.41302 0.42001 0.42695 Eigenvalues --- 0.43080 0.43524 0.44517 0.45731 0.46349 Eigenvalues --- 0.46474 0.46833 0.47479 0.47627 0.47808 Eigenvalues --- 0.47940 0.48901 0.49543 0.50107 0.51890 Eigenvalues --- 0.52723 0.53707 0.54733 0.56369 0.61010 Eigenvalues --- 0.64862 0.65633 1.28837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.33979211D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71561605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09796 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00001 0.00001 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 0.00000 0.00000 -0.00003 -0.00003 -2.84317 D6 -0.75740 -0.00000 0.00000 -0.00003 -0.00003 -0.75743 D7 1.35580 -0.00000 0.00000 -0.00003 -0.00003 1.35577 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00003 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3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92113 0.00000 0.00000 0.00002 0.00002 -0.92112 D31 1.25054 0.00000 0.00000 0.00002 0.00002 1.25056 D32 -2.98699 0.00000 0.00000 0.00002 0.00002 -2.98697 D33 -2.99194 0.00000 0.00000 0.00002 0.00002 -2.99192 D34 -0.82027 0.00000 0.00000 0.00002 0.00002 -0.82025 D35 1.22539 0.00000 0.00000 0.00002 0.00002 1.22541 D36 1.17489 0.00000 0.00000 0.00002 0.00002 1.17491 D37 -2.93662 0.00000 0.00000 0.00002 0.00002 -2.93660 D38 -0.89096 0.00000 0.00000 0.00002 0.00002 -0.89094 D39 1.23017 -0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85397 0.00000 0.00000 0.00001 0.00001 -0.85396 D41 -2.96117 0.00000 0.00000 0.00001 0.00001 -2.96116 D42 -2.99822 -0.00000 0.00000 0.00001 0.00001 -2.99821 D43 1.20082 -0.00000 0.00000 0.00001 0.00001 1.20083 D44 -0.90637 -0.00000 0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 0.00000 0.00000 0.00001 0.00001 -0.88801 D46 -2.97216 0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20383 0.00000 0.00000 0.00001 0.00001 1.20384 D48 -3.07151 0.00000 0.00000 0.00002 0.00002 -3.07149 D49 0.06364 0.00000 0.00000 0.00002 0.00002 0.06366 D50 1.14881 0.00000 0.00000 0.00002 0.00002 1.14883 D51 -1.99922 0.00000 0.00000 0.00002 0.00002 -1.99920 D52 -0.96988 0.00000 0.00000 0.00002 0.00002 -0.96986 D53 2.16527 0.00000 0.00000 0.00002 0.00002 2.16529 D54 1.11856 -0.00000 0.00000 0.00001 0.00001 1.11857 D55 -0.98382 -0.00000 0.00000 0.00001 0.00001 -0.98381 D56 -3.07151 -0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07252 0.00000 0.00000 0.00001 0.00001 -1.07251 D58 3.10829 0.00000 0.00000 0.00001 0.00001 3.10829 D59 1.02060 0.00000 0.00000 0.00001 0.00001 1.02061 D60 -3.12414 0.00000 0.00000 0.00001 0.00001 -3.12413 D61 1.05667 0.00000 0.00000 0.00001 0.00001 1.05668 D62 -1.03102 0.00000 0.00000 0.00001 0.00001 -1.03101 D63 1.93000 0.00000 0.00000 0.00001 0.00001 1.93001 D64 -1.22225 0.00000 0.00000 0.00002 0.00002 -1.22224 D65 -2.17097 0.00000 0.00000 0.00001 0.00001 -2.17096 D66 0.95997 0.00000 0.00000 0.00002 0.00002 0.95998 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02618 0.00000 0.00000 0.00002 0.00002 3.02620 D69 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 -0.00000 0.00000 -0.00001 -0.00001 -2.92633 D90 0.21689 -0.00000 0.00000 -0.00000 -0.00000 0.21689 D91 0.22993 -0.00000 0.00000 0.00000 0.00000 0.22994 D92 -2.91003 0.00000 0.00000 0.00000 0.00000 -2.91003 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.156850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763169 -1.701371 2.596172 2 9 0 -3.549678 -0.999751 1.766546 3 9 0 -6.991879 -0.956836 -1.398931 4 8 0 -0.814836 0.236455 -1.265680 5 7 0 -2.119151 2.019120 0.700664 6 7 0 1.555765 -1.052710 0.249852 7 7 0 -1.848936 2.725737 -0.421628 8 7 0 -3.658713 3.572159 0.623538 9 7 0 8.633134 0.990395 -1.670425 10 6 0 -1.514144 -0.222383 -0.134609 11 6 0 -0.878723 -1.580875 0.288793 12 6 0 -1.367147 0.817506 1.003994 13 6 0 -2.998764 -0.433024 -0.467695 14 6 0 -0.818956 -2.561873 -0.886590 15 6 0 0.489491 -1.408432 0.897796 16 6 0 -3.943043 -0.806050 0.487356 17 6 0 -3.470924 -0.247525 -1.767023 18 6 0 2.659013 -0.984295 1.074829 19 6 0 -5.286142 -0.988352 0.208194 20 6 0 -4.810087 -0.419819 -2.100264 21 6 0 -3.203715 2.529773 1.300546 22 6 0 2.417570 -1.300420 2.383222 23 6 0 -5.695410 -0.787329 -1.100621 24 6 0 3.954063 -0.573992 0.498439 25 6 0 -2.799262 3.644572 -0.421981 26 6 0 5.152247 -0.726564 1.207357 27 6 0 3.990496 -0.017025 -0.785790 28 6 0 6.357675 -0.323845 0.655607 29 6 0 5.190527 0.387195 -1.349111 30 6 0 6.379735 0.236158 -0.627221 31 6 0 7.625932 0.652999 -1.204278 32 1 0 -1.530220 -1.997658 1.061645 33 1 0 -0.312991 1.081586 1.107462 34 1 0 -1.735146 0.429374 1.952593 35 1 0 -0.160316 -2.178889 -1.666845 36 1 0 -1.815107 -2.714646 -1.308536 37 1 0 -0.436417 -3.527096 -0.546724 38 1 0 -1.012725 1.183259 -1.366148 39 1 0 -2.758119 0.033260 -2.532470 40 1 0 -5.983044 -1.274780 0.985345 41 1 0 -5.163997 -0.273386 -3.113399 42 1 0 -3.613029 2.120672 2.212796 43 1 0 3.102481 -1.307249 3.218088 44 1 0 -2.866915 4.390531 -1.200604 45 1 0 5.152758 -1.174194 2.194904 46 1 0 3.064213 0.097102 -1.336119 47 1 0 7.280679 -0.446766 1.210519 48 1 0 5.210187 0.820095 -2.342796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447606 0.000000 3 F 8.755338 4.676626 0.000000 4 O 4.599910 4.266375 6.292658 0.000000 5 N 5.073734 3.506579 6.083427 2.957302 0.000000 6 N 2.560114 5.326229 8.705739 3.094921 4.810860 7 N 5.960662 4.643263 6.400494 2.824590 1.353463 8 N 7.159221 4.713886 5.975966 4.773227 2.188179 9 N 9.348037 12.813834 15.748220 9.486642 11.058569 10 C 3.851069 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107323 6.372481 2.392313 3.829917 12 C 3.663062 2.940638 6.368669 2.407091 1.449619 13 C 5.014790 2.369919 4.133587 2.419612 2.855134 14 C 3.920868 4.115361 6.398719 2.823892 5.019499 15 C 1.745048 4.151703 7.838992 3.014558 4.311843 16 C 5.234227 1.352251 3.588344 3.734385 3.369521 17 C 6.251294 3.613607 3.610504 2.745975 3.613094 18 C 2.534346 6.247124 9.962929 4.363009 5.656090 19 C 6.542552 2.333216 2.343796 4.864672 4.395139 20 C 7.400004 4.108183 2.353820 4.133915 4.586367 21 C 5.942844 3.576924 5.813243 4.189459 1.340487 22 C 1.715562 6.006558 10.146943 5.111255 5.867894 23 C 7.497666 3.587469 1.341101 4.989527 4.889828 24 C 3.981616 7.622039 11.115764 5.148916 6.606742 25 C 7.097835 5.188690 6.301224 4.032993 2.089253 26 C 4.705641 8.724151 12.422783 6.530651 7.789014 27 C 4.968937 8.020872 11.039553 4.835883 6.609328 28 C 6.079627 9.992330 13.521552 7.446489 8.794776 29 C 6.287199 9.382010 12.256423 6.007834 7.765059 30 C 6.759445 10.288384 13.446889 7.222845 8.784833 31 C 8.190482 11.681251 14.707476 8.451263 10.023060 32 H 2.775282 2.360278 6.080087 3.304464 4.075740 33 H 3.334551 3.904164 7.419212 2.568637 2.075251 34 H 3.346020 2.317226 6.386511 3.352830 2.059631 35 H 4.387956 4.966519 6.945173 2.534407 5.202443 36 H 4.787585 3.925014 5.467818 3.116308 5.151492 37 H 3.827541 4.629371 7.092712 3.850249 5.928581 38 H 5.212952 4.584259 6.350697 0.972466 2.488885 39 H 6.458435 4.491683 4.493319 2.328603 3.847736 40 H 6.948966 2.570445 2.608372 5.836208 5.085322 41 H 8.352822 5.191097 2.597625 4.752810 5.392007 42 H 5.822894 3.152807 5.825139 4.845611 2.128034 43 H 2.452447 6.815625 11.105663 6.150819 6.683382 44 H 8.043898 6.190742 6.756404 4.633747 3.130106 45 H 4.439304 8.714718 12.667086 7.041147 8.081501 46 H 4.898186 7.387366 10.111365 3.882191 5.891510 47 H 6.780266 10.858710 14.518102 8.493275 9.731256 48 H 7.108246 9.845495 12.366842 6.148311 8.026176 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979959 2.254793 0.000000 9 N 7.612548 10.697883 12.767821 0.000000 10 C 3.203373 2.980919 4.424083 10.334254 0.000000 11 C 2.491426 4.471345 5.864654 10.046162 1.558375 12 C 3.551035 2.430198 3.603350 10.353165 1.548998 13 C 4.652163 3.361844 4.203309 11.780226 1.536037 14 C 3.034530 5.407020 6.926114 10.127932 2.553816 15 C 1.297424 4.929552 6.487612 8.869557 2.546985 16 C 5.509459 4.205361 4.389545 12.885785 2.574307 17 C 5.475738 3.644341 4.509992 12.167579 2.548410 18 C 1.379284 6.027050 7.802474 6.864833 4.411179 19 C 6.842336 5.099561 4.859969 14.184177 3.864219 20 C 6.815253 4.634735 4.967962 13.523818 3.842658 21 C 6.049033 2.199935 1.323606 12.300705 3.533933 22 C 2.314160 6.502323 7.984969 7.766152 4.791661 23 C 7.380633 5.253383 5.111360 14.449642 4.328433 24 C 2.458210 6.738659 8.669519 5.389340 5.515946 25 C 6.440658 1.321884 1.355363 11.802667 4.085027 26 C 3.736023 7.974242 9.821042 4.831786 6.818786 27 C 2.841323 6.461759 8.566145 4.832345 5.546826 28 C 4.873830 8.820932 10.747460 3.509325 7.912033 29 C 4.223921 7.475496 9.609598 3.509791 6.840995 30 C 5.069628 8.599495 10.651936 2.595179 7.922516 31 C 6.470770 9.730463 11.798543 1.159993 9.243997 32 H 3.327948 4.961063 5.978736 10.940129 2.140768 33 H 2.963606 2.720381 4.198927 9.367930 2.164681 34 H 3.990739 3.305020 3.917090 10.997374 2.197735 35 H 2.808370 5.334544 7.110498 9.347146 2.829932 36 H 4.068585 5.512307 6.830499 11.091619 2.771292 37 H 3.275043 6.411613 7.883661 10.194468 3.500352 38 H 3.769370 1.992638 4.082517 9.652584 1.934925 39 H 5.246927 3.540014 4.826516 11.463851 2.713404 40 H 7.577857 5.922378 5.387601 15.027202 4.725770 41 H 7.554734 5.218237 5.569452 13.929829 4.711392 42 H 6.374946 3.227742 2.152823 12.896722 3.924988 43 H 3.356717 7.350445 8.732357 7.730773 5.807818 44 H 7.161899 2.101101 2.150388 12.001366 4.923952 45 H 4.091007 8.430861 10.131094 5.633758 7.126020 46 H 2.472405 5.646685 7.817545 5.650010 4.744160 47 H 5.836496 9.801967 11.669044 3.492049 8.899923 48 H 4.856339 7.559999 9.748352 3.492513 7.153984 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526740 2.528214 0.000000 14 C 1.532140 3.910885 3.075554 0.000000 15 C 1.507525 2.900549 3.870906 2.495294 0.000000 16 C 3.166992 3.088380 1.393892 3.838041 4.492069 17 C 3.567031 3.638503 1.394847 3.628264 4.912622 18 C 3.672783 4.411516 5.890138 4.293272 2.217670 19 C 4.447800 4.387818 2.448941 4.861098 5.831806 20 C 4.744605 4.798044 2.438514 4.689406 6.168570 21 C 4.829769 2.528396 3.456421 6.032868 5.414005 22 C 3.915461 4.551040 6.181972 4.770538 2.436318 23 C 5.075497 5.073339 2.792495 5.193710 6.529353 24 C 4.941010 5.523325 7.021046 5.352726 3.585949 25 C 5.612394 3.475149 4.082729 6.531266 6.171755 26 C 6.160049 6.702836 8.326520 6.588492 4.722506 27 C 5.225864 5.710001 7.008851 5.442172 4.126441 28 C 7.353919 7.816452 9.424260 7.674058 5.972484 29 C 6.587247 6.980355 8.277327 6.710053 5.511135 30 C 7.538296 7.938073 9.403696 7.727704 6.302803 31 C 8.919003 9.261695 10.705427 9.041706 7.719909 32 H 1.093369 2.820473 2.635068 2.149385 2.110277 33 H 2.842353 1.091645 3.462447 4.184141 2.624525 34 H 2.746414 1.088995 2.863258 4.224679 3.072318 35 H 2.167545 4.191444 3.541581 1.090542 2.755583 36 H 2.171109 4.245534 2.704415 1.092563 3.447502 37 H 2.163677 4.706012 4.018103 1.092474 2.726294 38 H 3.224473 2.424244 2.713658 3.780679 3.754858 39 H 3.754609 3.880260 2.130405 3.633729 4.938844 40 H 5.160715 5.067990 3.424297 5.641680 6.474507 41 H 5.625657 5.706053 3.422494 5.392145 7.024240 42 H 4.987952 2.864163 3.752827 6.272102 5.569064 43 H 4.950316 5.421658 7.181536 5.813788 3.495956 44 H 6.467527 4.458258 4.880699 7.254562 7.021163 45 H 6.338565 6.920570 8.607327 6.861677 4.845968 46 H 4.582869 5.062811 6.147754 4.727708 3.726420 47 H 8.289247 8.742192 10.415543 8.629926 6.866063 48 H 7.054413 7.379860 8.513119 7.064617 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630539 6.796696 0.000000 19 C 1.383864 2.783043 7.992281 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512207 4.146657 6.838948 4.231659 4.779753 22 C 6.655532 7.280624 1.367524 8.010949 8.550797 23 C 2.364913 2.384077 8.635263 1.385968 1.384972 24 C 7.900522 7.769770 1.475712 9.254043 9.142612 25 C 4.684353 4.172372 7.311608 5.295817 4.835218 26 C 9.124090 9.134303 2.510020 10.489367 10.501550 27 C 8.073692 7.529192 2.484021 9.380165 8.907320 28 C 10.313371 10.123058 3.780481 11.671341 11.503171 29 C 9.392473 8.694725 3.763646 10.680727 10.061202 30 C 10.434953 9.928171 4.269690 11.759678 11.305410 31 C 11.782684 11.147548 5.704852 13.092393 12.514324 32 H 2.751628 3.851060 4.310076 3.981712 4.821284 33 H 4.138234 4.472330 3.619632 5.461278 5.724299 34 H 2.923696 4.160127 4.698677 4.202671 5.157716 35 H 4.564460 3.834100 4.110043 5.586344 4.990245 36 H 3.375808 3.006431 5.356519 4.162769 3.855252 37 H 4.557393 4.631732 4.321685 5.525844 5.585485 38 H 3.997448 2.872383 4.913076 5.045447 4.186735 39 H 3.350796 1.082977 6.587363 3.865984 2.145380 40 H 2.151582 3.865428 8.647401 1.082440 3.409951 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413466 4.633304 7.090437 4.060020 5.146798 43 H 7.572814 8.317692 2.212357 8.917968 9.575027 44 H 5.568817 4.711393 8.037551 6.063808 5.265433 45 H 9.262011 9.535379 2.740327 10.627896 10.875469 46 H 7.296738 6.558388 2.673252 8.561048 7.928161 47 H 11.252732 11.158065 4.654798 12.618358 12.535894 48 H 9.717805 8.765444 4.630818 10.952213 10.099609 21 22 23 24 25 21 C 0.000000 22 C 6.887773 0.000000 23 C 4.793466 8.844257 0.000000 24 C 7.842864 2.537896 9.783396 0.000000 25 C 2.091281 7.716051 5.337600 8.015663 0.000000 26 C 8.968529 3.031571 11.090632 1.400532 9.218897 27 C 7.911742 3.763488 9.721588 1.400280 7.722724 28 C 9.998963 4.411664 12.189176 2.421699 10.037879 29 C 9.059505 4.946478 10.951936 2.422017 8.677949 30 C 10.040891 5.207935 12.127687 2.794162 9.793539 31 C 11.272874 6.619141 13.399383 4.229347 10.874106 32 H 4.832732 4.221108 4.846556 5.693978 5.970459 33 H 3.238953 3.841547 6.110558 4.617314 3.884538 34 H 2.644530 4.519146 5.146472 5.957214 4.136235 35 H 6.343437 4.880599 5.735357 4.918563 6.513557 36 H 6.019923 5.791776 4.337573 6.413336 6.495706 37 H 6.910572 4.657028 5.955681 5.393468 7.551915 38 H 3.704699 5.656267 5.087363 5.588702 3.184529 39 H 4.595992 7.261576 3.369160 7.389760 4.182993 40 H 4.722144 8.516163 2.161387 9.973679 6.026364 41 H 5.584202 9.420605 2.144251 9.811969 5.309058 42 H 1.080325 6.935491 4.875604 8.213471 3.150641 43 H 7.626783 1.079885 9.814503 2.942677 8.520634 44 H 3.135540 8.553158 5.900900 8.605752 1.080410 45 H 9.184219 2.744567 11.344289 2.162199 9.659358 46 H 7.221968 4.025508 8.807308 2.146579 6.913793 47 H 10.899101 5.074819 13.184698 3.404353 11.000423 48 H 9.326880 5.884772 11.093190 3.404988 8.707381 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719986 3.720277 2.453950 2.454144 1.435185 32 H 6.803842 6.149328 8.073747 7.527796 8.391043 33 H 5.757448 4.828183 6.832070 6.066765 6.965375 34 H 7.023372 6.362468 8.230630 7.672547 8.517281 35 H 6.212376 4.762264 7.163740 5.942833 7.048798 36 H 7.669824 6.423040 8.738887 7.661721 8.736525 37 H 6.492530 5.654672 7.606977 6.901304 7.786430 38 H 6.948182 5.177810 7.789842 6.254146 7.489425 39 H 8.782797 6.971171 9.663801 8.044040 9.336569 40 H 11.150988 10.207369 12.381694 11.535187 12.558727 41 H 11.193712 9.449245 12.122577 10.524507 11.819411 42 H 9.270799 8.448364 10.383421 9.653742 10.558051 43 H 2.929466 4.299336 4.257896 5.300036 5.282888 44 H 9.812742 8.162273 10.524444 8.998396 10.153232 45 H 1.084260 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279754 3.311418 0.000000 34 H 9.881580 2.593504 1.778245 0.000000 35 H 8.298145 3.058454 4.283782 4.731115 0.000000 36 H 10.024226 2.492587 4.743920 4.530587 1.775881 37 H 9.105330 2.474355 4.898113 4.856638 1.774419 38 H 8.656430 4.034875 2.572685 3.479119 3.481531 39 H 10.486977 4.306975 4.508519 4.617268 3.520155 40 H 13.918154 4.511765 6.141407 4.678071 6.461864 41 H 12.964768 5.797279 6.571444 6.157528 5.546195 42 H 11.838273 4.756457 3.632040 2.540598 6.742334 43 H 6.622801 5.156436 4.671908 5.293390 5.938702 44 H 11.138627 6.907495 4.774810 5.187901 7.120417 45 H 4.583630 6.828218 6.012111 7.076254 6.644642 46 H 4.597356 5.589822 4.283200 5.827511 3.960695 47 H 2.675804 8.947590 7.746632 9.088641 8.163816 48 H 2.675812 8.059965 6.517526 8.175615 6.188144 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980050 4.815706 0.000000 39 H 3.152503 4.691441 2.393576 0.000000 40 H 4.970594 6.179420 6.022918 4.948346 0.000000 41 H 4.520215 6.286848 4.733683 2.493944 4.298061 42 H 6.246007 7.042946 4.522075 5.254113 4.318877 43 H 6.830356 5.623641 6.644755 8.319406 9.355906 44 H 7.183418 8.308050 3.708372 4.557578 6.825276 45 H 7.949731 6.655189 7.500123 9.294513 11.201751 46 H 5.631559 5.100232 4.219249 5.944315 9.440557 47 H 9.706814 8.492933 8.836105 10.724638 13.291451 48 H 7.932140 7.349019 6.309546 8.009307 11.863956 41 42 43 44 45 41 H 0.000000 42 H 6.041967 0.000000 43 H 10.463807 7.606532 0.000000 44 H 5.539629 4.166563 9.360728 0.000000 45 H 11.637223 9.364586 2.295265 10.334930 0.000000 46 H 8.426116 7.827847 4.765970 7.323263 4.294920 47 H 13.175594 11.236956 4.714669 11.497244 2.454835 48 H 10.460078 10.014692 6.315968 8.904616 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9303366820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8882198001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000003 0.000004 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000393 -0.000003321 -0.000002361 2 9 0.000000353 -0.000002303 -0.000000258 3 9 -0.000000723 0.000001994 0.000000297 4 8 -0.000000486 0.000001739 0.000000335 5 7 -0.000000425 -0.000000825 0.000003765 6 7 -0.000000381 -0.000000515 -0.000001297 7 7 -0.000000009 0.000000626 0.000004151 8 7 0.000000443 -0.000001071 0.000005291 9 7 -0.000000705 0.000001759 -0.000000441 10 6 -0.000000061 0.000000131 0.000000557 11 6 0.000000132 -0.000000346 -0.000001691 12 6 0.000000429 -0.000001439 0.000001131 13 6 -0.000000262 0.000000533 0.000000467 14 6 -0.000000328 0.000001151 -0.000003029 15 6 0.000000426 -0.000001140 -0.000002137 16 6 0.000000826 -0.000000303 -0.000000311 17 6 -0.000000575 0.000002512 0.000000385 18 6 0.000000527 -0.000001266 -0.000001551 19 6 -0.000000762 -0.000000203 -0.000000558 20 6 -0.000000279 0.000002873 0.000000570 21 6 0.000000730 -0.000001965 0.000004161 22 6 0.000000576 -0.000003429 -0.000002215 23 6 0.000000285 0.000001444 0.000001178 24 6 0.000000087 -0.000000897 -0.000001641 25 6 0.000000068 0.000000989 0.000005542 26 6 0.000000241 -0.000001611 -0.000002215 27 6 -0.000000210 0.000000858 -0.000000697 28 6 -0.000000101 -0.000001074 -0.000001977 29 6 -0.000000165 0.000001521 -0.000000373 30 6 -0.000000197 0.000000539 -0.000000943 31 6 0.000000319 0.000001610 -0.000001018 32 1 0.000000241 -0.000001499 -0.000002038 33 1 0.000000362 -0.000001459 0.000001629 34 1 0.000000377 -0.000002517 0.000001009 35 1 -0.000000485 0.000002144 -0.000002661 36 1 -0.000000421 0.000001695 -0.000003098 37 1 -0.000000182 0.000000643 -0.000004489 38 1 -0.000000111 0.000001886 0.000001917 39 1 -0.000000484 0.000003445 0.000000882 40 1 0.000000348 -0.000001183 -0.000000103 41 1 -0.000000741 0.000004226 0.000000970 42 1 0.000000417 -0.000002837 0.000003739 43 1 0.000000772 -0.000004387 -0.000002347 44 1 -0.000000192 0.000001679 0.000006584 45 1 0.000000479 -0.000003143 -0.000002485 46 1 -0.000000333 0.000001663 -0.000000489 47 1 0.000000293 -0.000001854 -0.000002120 48 1 -0.000000506 0.000002927 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006584 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000133 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 4.73D-11 DEPred=-4.16D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00176 0.00322 0.00353 0.00533 0.00575 Eigenvalues --- 0.00788 0.00926 0.01178 0.01368 0.01486 Eigenvalues --- 0.01704 0.01846 0.01941 0.02096 0.02101 Eigenvalues --- 0.02150 0.02158 0.02180 0.02191 0.02200 Eigenvalues --- 0.02211 0.02216 0.02221 0.02222 0.02250 Eigenvalues --- 0.02260 0.02276 0.02288 0.02308 0.02466 Eigenvalues --- 0.02509 0.02669 0.02719 0.03139 0.03887 Eigenvalues --- 0.04928 0.05098 0.05325 0.05554 0.05612 Eigenvalues --- 0.05692 0.05963 0.06458 0.06559 0.07030 Eigenvalues --- 0.07576 0.08308 0.08414 0.09316 0.12534 Eigenvalues --- 0.14558 0.15225 0.15630 0.15930 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16022 Eigenvalues --- 0.16030 0.16069 0.16193 0.16338 0.17170 Eigenvalues --- 0.17593 0.19279 0.19868 0.21923 0.22245 Eigenvalues --- 0.22686 0.22929 0.23331 0.23879 0.24039 Eigenvalues --- 0.24208 0.24701 0.24723 0.24999 0.25096 Eigenvalues --- 0.25238 0.25540 0.25864 0.26562 0.27276 Eigenvalues --- 0.28059 0.28983 0.29419 0.30395 0.31864 Eigenvalues --- 0.32338 0.32783 0.33679 0.34498 0.34521 Eigenvalues --- 0.34547 0.34611 0.34704 0.34867 0.35035 Eigenvalues --- 0.35420 0.35488 0.35516 0.35560 0.35642 Eigenvalues --- 0.35727 0.35751 0.36006 0.36078 0.36217 Eigenvalues --- 0.36458 0.40356 0.41266 0.42004 0.42680 Eigenvalues --- 0.43026 0.43534 0.44129 0.45618 0.46308 Eigenvalues --- 0.46525 0.46835 0.47497 0.47628 0.47794 Eigenvalues --- 0.47953 0.48836 0.49501 0.50076 0.51884 Eigenvalues --- 0.52717 0.53685 0.54779 0.56381 0.61077 Eigenvalues --- 0.64979 0.65898 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.54857375D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75748928D-03 Quartic linear search produced a step of -0.76091. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09796 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14100 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 -0.00001 0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84317 -0.00000 0.00002 0.00001 0.00003 -2.84314 D6 -0.75743 0.00000 0.00002 0.00001 0.00003 -0.75740 D7 1.35577 0.00000 0.00002 0.00001 0.00003 1.35580 D8 3.03744 0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02793 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0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.691366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701345 2.596185 2 9 0 -3.549684 -0.999802 1.766535 3 9 0 -6.991870 -0.956848 -1.398958 4 8 0 -0.814835 0.236468 -1.265658 5 7 0 -2.119168 2.019122 0.700674 6 7 0 1.555768 -1.052703 0.249859 7 7 0 -1.848917 2.725754 -0.421600 8 7 0 -3.658735 3.572154 0.623510 9 7 0 8.633138 0.990361 -1.670457 10 6 0 -1.514148 -0.222378 -0.134594 11 6 0 -0.878720 -1.580868 0.288809 12 6 0 -1.367169 0.817507 1.004013 13 6 0 -2.998764 -0.433026 -0.467692 14 6 0 -0.818954 -2.561867 -0.886573 15 6 0 0.489495 -1.408418 0.897808 16 6 0 -3.943044 -0.806079 0.487347 17 6 0 -3.470919 -0.247501 -1.767018 18 6 0 2.659019 -0.984284 1.074833 19 6 0 -5.286141 -0.988387 0.208175 20 6 0 -4.810080 -0.419799 -2.100268 21 6 0 -3.203757 2.529762 1.300523 22 6 0 2.417578 -1.300400 2.383228 23 6 0 -5.695404 -0.787338 -1.100637 24 6 0 3.954067 -0.573990 0.498436 25 6 0 -2.799246 3.644585 -0.421976 26 6 0 5.152253 -0.726562 1.207351 27 6 0 3.990499 -0.017031 -0.785797 28 6 0 6.357681 -0.323852 0.655593 29 6 0 5.190530 0.387180 -1.349125 30 6 0 6.379740 0.236142 -0.627238 31 6 0 7.625937 0.652973 -1.204303 32 1 0 -1.530212 -1.997653 1.061665 33 1 0 -0.313015 1.081589 1.107501 34 1 0 -1.735185 0.429371 1.952605 35 1 0 -0.160329 -2.178876 -1.666837 36 1 0 -1.815108 -2.714655 -1.308507 37 1 0 -0.436398 -3.527084 -0.546711 38 1 0 -1.012705 1.183277 -1.366111 39 1 0 -2.758113 0.033308 -2.532455 40 1 0 -5.983043 -1.274836 0.985318 41 1 0 -5.163987 -0.273345 -3.113401 42 1 0 -3.613103 2.120649 2.212753 43 1 0 3.102492 -1.307225 3.218093 44 1 0 -2.866875 4.390553 -1.200592 45 1 0 5.152766 -1.174185 2.194901 46 1 0 3.064215 0.097097 -1.336124 47 1 0 7.280687 -0.446773 1.210504 48 1 0 5.210188 0.820074 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599899 4.266376 6.292658 0.000000 5 N 5.073730 3.506613 6.083426 2.957297 0.000000 6 N 2.560114 5.326232 8.705740 3.094917 4.810873 7 N 5.960642 4.643308 6.400528 2.824589 1.353463 8 N 7.159226 4.713934 5.975954 4.773209 2.188179 9 N 9.348038 12.813853 15.748213 9.486643 11.058603 10 C 3.851065 2.891728 5.669524 1.406728 2.467397 11 C 2.834487 3.107308 6.372485 2.392313 3.829918 12 C 3.663058 2.940651 6.368663 2.407091 1.449619 13 C 5.014794 2.369919 4.133587 2.419611 2.855135 14 C 3.920871 4.115327 6.398712 2.823898 5.019499 15 C 1.745048 4.151702 7.838997 3.014550 4.311847 16 C 5.234234 1.352251 3.588345 3.734384 3.369539 17 C 6.251301 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247134 9.962934 4.363002 5.656104 19 C 6.542563 2.333216 2.343797 4.864672 4.395154 20 C 7.400014 4.108183 2.353820 4.133914 4.586351 21 C 5.942858 3.576961 5.813213 4.189443 1.340487 22 C 1.715562 6.006570 10.146954 5.111245 5.867903 23 C 7.497677 3.587469 1.341101 4.989526 4.889826 24 C 3.981617 7.622052 11.115765 5.148912 6.606763 25 C 7.097824 5.188744 6.301252 4.032983 2.089253 26 C 4.705642 8.724166 12.422786 6.530646 7.789036 27 C 4.968937 8.020885 11.039550 4.835882 6.609353 28 C 6.079628 9.992347 13.521552 7.446485 8.794802 29 C 6.287199 9.382026 12.256418 6.007835 7.765088 30 C 6.759446 10.288400 13.446886 7.222845 8.784863 31 C 8.190483 11.681269 14.707471 8.451264 10.023092 32 H 2.775280 2.360258 6.080103 3.304466 4.075741 33 H 3.334529 3.904170 7.419209 2.568645 2.075251 34 H 3.346035 2.317232 6.386495 3.352831 2.059631 35 H 4.387966 4.966486 6.945147 2.534404 5.202436 36 H 4.787584 3.924966 5.467809 3.116329 5.151495 37 H 3.827544 4.629343 7.092719 3.850250 5.928582 38 H 5.212924 4.584274 6.350719 0.972466 2.488875 39 H 6.458439 4.491683 4.493320 2.328600 3.847704 40 H 6.948976 2.570443 2.608375 5.836207 5.085342 41 H 8.352832 5.191097 2.597624 4.752808 5.391984 42 H 5.822926 3.152831 5.825076 4.845595 2.128035 43 H 2.452447 6.815642 11.105677 6.150809 6.683391 44 H 8.043880 6.190800 6.756451 4.633738 3.130106 45 H 4.439305 8.714732 12.667093 7.041141 8.081519 46 H 4.898186 7.387377 10.111360 3.882192 5.891535 47 H 6.780266 10.858727 14.518104 8.493271 9.731281 48 H 7.108246 9.845509 12.366832 6.148313 8.026207 6 7 8 9 10 6 N 0.000000 7 N 5.130250 0.000000 8 N 6.979968 2.254793 0.000000 9 N 7.612548 10.697883 12.767853 0.000000 10 C 3.203377 2.980927 4.424076 10.334265 0.000000 11 C 2.491427 4.471348 5.864652 10.046163 1.558375 12 C 3.551056 2.430197 3.603350 10.353203 1.548997 13 C 4.652165 3.361869 4.203302 11.780230 1.536037 14 C 3.034528 5.407028 6.926104 10.127924 2.553815 15 C 1.297424 4.929542 6.487615 8.869557 2.546985 16 C 5.509461 4.205401 4.389567 12.885793 2.574306 17 C 5.475740 3.644350 4.509951 12.167573 2.548410 18 C 1.379284 6.027036 7.802488 6.864834 4.411183 19 C 6.842338 5.099604 4.859988 14.184182 3.864219 20 C 6.815254 4.634751 4.967922 13.523808 3.842657 21 C 6.049052 2.199935 1.323606 12.300755 3.533924 22 C 2.314160 6.502303 7.984984 7.766154 4.791662 23 C 7.380634 5.253416 5.111348 14.449638 4.328432 24 C 2.458210 6.738649 8.669539 5.389341 5.515953 25 C 6.440654 1.321884 1.355362 11.802670 4.085030 26 C 3.736023 7.974230 9.821066 4.831787 6.818792 27 C 2.841323 6.461755 8.566164 4.832345 5.546834 28 C 4.873829 8.820923 10.747487 3.509326 7.912040 29 C 4.223921 7.475496 9.609622 3.509791 6.841005 30 C 5.069628 8.599491 10.651963 2.595179 7.922526 31 C 6.470770 9.730462 11.798573 1.159993 9.244007 32 H 3.327947 4.961070 5.978740 10.940128 2.140769 33 H 2.963630 2.720371 4.198928 9.367979 2.164682 34 H 3.990772 3.305019 3.917093 10.997428 2.197734 35 H 2.808376 5.334541 7.110476 9.347146 2.829925 36 H 4.068586 5.512331 6.830491 11.091618 2.771298 37 H 3.275029 6.411618 7.883657 10.194440 3.500352 38 H 3.769352 1.992633 4.082499 9.652571 1.934927 39 H 5.246928 3.540002 4.826455 11.463839 2.713404 40 H 7.577857 5.922427 5.387637 15.027209 4.725769 41 H 7.554735 5.218244 5.569394 13.929813 4.711392 42 H 6.374978 3.227743 2.152822 12.896794 3.924975 43 H 3.356717 7.350423 8.732375 7.730774 5.807819 44 H 7.161886 2.101101 2.150388 12.001349 4.923958 45 H 4.091007 8.430845 10.131117 5.633759 7.126024 46 H 2.472406 5.646685 7.817559 5.650009 4.744169 47 H 5.836496 9.801956 11.669073 3.492050 8.899930 48 H 4.856339 7.560002 9.748374 3.492512 7.153994 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910885 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495295 0.000000 16 C 3.166985 3.088383 1.393891 3.838018 4.492070 17 C 3.567043 3.638492 1.394848 3.628277 4.912628 18 C 3.672784 4.411537 5.890142 4.293271 2.217670 19 C 4.447797 4.387819 2.448942 4.861077 5.831809 20 C 4.744614 4.798033 2.438513 4.689413 6.168575 21 C 4.829766 2.528396 3.456402 6.032856 5.414015 22 C 3.915461 4.551052 6.181977 4.770538 2.436318 23 C 5.075500 5.073332 2.792495 5.193702 6.529357 24 C 4.941010 5.523353 7.021049 5.352723 3.585949 25 C 5.612396 3.475148 4.082745 6.531267 6.171749 26 C 6.160048 6.702863 8.326524 6.588488 4.722505 27 C 5.225865 5.710034 7.008854 5.442168 4.126440 28 C 7.353919 7.816483 9.424264 7.674052 5.972483 29 C 6.587248 6.980391 8.277330 6.710047 5.511135 30 C 7.538297 7.938109 9.403700 7.727698 6.302803 31 C 8.919003 9.261733 10.705431 9.041700 7.719909 32 H 1.093370 2.820467 2.635077 2.149385 2.110276 33 H 2.842350 1.091645 3.462446 4.184145 2.624525 34 H 2.746417 1.088995 2.863249 4.224679 3.072340 35 H 2.167545 4.191445 3.541560 1.090542 2.755590 36 H 2.171109 4.245535 2.704411 1.092564 3.447503 37 H 2.163678 4.706013 4.018104 1.092474 2.726290 38 H 3.224470 2.424236 2.713673 3.780688 3.754839 39 H 3.754626 3.880245 2.130405 3.633758 4.938849 40 H 5.160706 5.067992 3.424296 5.641652 6.474508 41 H 5.625670 5.706039 3.422494 5.392162 7.024247 42 H 4.987949 2.864166 3.752793 6.272084 5.569085 43 H 4.950316 5.421670 7.181542 5.813789 3.495956 44 H 6.467530 4.458257 4.880723 7.254567 7.021152 45 H 6.338564 6.920593 8.607331 6.861675 4.845968 46 H 4.582871 5.062845 6.147757 4.727704 3.726420 47 H 8.289246 8.742222 10.415547 8.629921 6.866063 48 H 7.054414 7.379897 8.513121 7.064610 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512212 4.146610 6.838976 4.231656 4.779703 22 C 6.655541 7.280628 1.367524 8.010961 8.550803 23 C 2.364912 2.384077 8.635267 1.385967 1.384972 24 C 7.900529 7.769768 1.475712 9.254049 9.142609 25 C 4.684394 4.172363 7.311601 5.295862 4.835217 26 C 9.124098 9.134302 2.510020 10.489375 10.501549 27 C 8.073698 7.529188 2.484021 9.380169 8.907314 28 C 10.313379 10.123056 3.780481 11.671349 11.503167 29 C 9.392479 8.694720 3.763646 10.680731 10.061194 30 C 10.434961 9.928167 4.269690 11.759684 11.305404 31 C 11.782692 11.147543 5.704853 13.092399 12.514316 32 H 2.751626 3.851081 4.310075 3.981716 4.821304 33 H 4.138235 4.472325 3.619652 5.461279 5.724293 34 H 2.923689 4.160111 4.698716 4.202661 5.157698 35 H 4.564428 3.834091 4.110052 5.586312 4.990230 36 H 3.375776 3.006459 5.356520 4.162739 3.855270 37 H 4.557380 4.631753 4.321671 5.525834 5.585504 38 H 3.997465 2.872397 4.913052 5.045469 4.186752 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647408 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413448 4.633242 7.090485 4.059987 5.146725 43 H 7.572826 8.317696 2.212357 8.917983 9.575034 44 H 5.568866 4.711396 8.037533 6.063866 5.265448 45 H 9.262019 9.535381 2.740326 10.627906 10.875471 46 H 7.296742 6.558383 2.673253 8.561050 7.928153 47 H 11.252741 11.158063 4.654797 12.618366 12.535891 48 H 9.717810 8.765437 4.630817 10.952214 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887801 0.000000 23 C 4.793436 8.844266 0.000000 24 C 7.842899 2.537896 9.783397 0.000000 25 C 2.091282 7.716042 5.337626 8.015658 0.000000 26 C 8.968569 3.031572 11.090635 1.400532 9.218892 27 C 7.911776 3.763488 9.721585 1.400280 7.722722 28 C 9.999007 4.411664 12.189177 2.421699 10.037876 29 C 9.059544 4.946479 10.951932 2.422017 8.677950 30 C 10.040935 5.207936 12.127685 2.794163 9.793539 31 C 11.272922 6.619143 13.399380 4.229348 10.874108 32 H 4.832731 4.221106 4.846570 5.693976 5.970467 33 H 3.238958 3.841548 6.110554 4.617347 3.884532 34 H 2.644533 4.519180 5.146455 5.957259 4.136237 35 H 6.343417 4.880610 5.735330 4.918569 6.513544 36 H 6.019908 5.791775 4.337564 6.413336 6.495721 37 H 6.910567 4.657021 5.955686 5.393448 7.551917 38 H 3.704682 5.656239 5.087384 5.588680 3.184518 39 H 4.595933 7.261577 3.369160 7.389755 4.182958 40 H 4.722155 8.516175 2.161388 9.973685 6.026420 41 H 5.584141 9.420610 2.144251 9.811965 5.309043 42 H 1.080325 6.935543 4.875543 8.213527 3.150641 43 H 7.626815 1.079885 9.814514 2.942677 8.520624 44 H 3.135540 8.553138 5.900943 8.605733 1.080410 45 H 9.184259 2.744567 11.344294 2.162199 9.659352 46 H 7.221997 4.025509 8.807304 2.146580 6.913791 47 H 10.899148 5.074819 13.184699 3.404353 11.000420 48 H 9.326918 5.884772 11.093184 3.404988 8.707383 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391042 33 H 5.757477 4.828227 6.832106 6.066813 6.965420 34 H 7.023418 6.362513 8.230678 7.672596 8.517332 35 H 6.212383 4.762266 7.163746 5.942835 7.048801 36 H 7.669822 6.423042 8.738885 7.661723 8.736525 37 H 6.492509 5.654649 7.606953 6.901279 7.786405 38 H 6.948158 5.177794 7.789821 6.254133 7.489409 39 H 8.782792 6.971163 9.663794 8.044030 9.336560 40 H 11.150997 10.207373 12.381702 11.535192 12.558734 41 H 11.193709 9.449235 12.122570 10.524495 11.819400 42 H 9.270864 8.448417 10.383490 9.653799 10.558117 43 H 2.929467 4.299336 4.257897 5.300037 5.282888 44 H 9.812720 8.162257 10.524423 8.998380 10.153214 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279801 3.311404 0.000000 34 H 9.881633 2.593498 1.778245 0.000000 35 H 8.298147 3.058454 4.283794 4.731118 0.000000 36 H 10.024226 2.492583 4.743927 4.530578 1.775881 37 H 9.105304 2.474361 4.898112 4.856641 1.774419 38 H 8.656416 4.034876 2.572676 3.479112 3.481530 39 H 10.486967 4.306999 4.508511 4.617251 3.520161 40 H 13.918162 4.511762 6.141407 4.678062 6.461827 41 H 12.964755 5.797304 6.571437 6.157508 5.546186 42 H 11.838343 4.756453 3.632053 2.540605 6.742312 43 H 6.622803 5.156434 4.671907 5.293425 5.938713 44 H 11.138610 6.907507 4.774802 5.187903 7.120405 45 H 4.583630 6.828215 6.012131 7.076296 6.644652 46 H 4.597356 5.589824 4.283247 5.827554 3.960696 47 H 2.675805 8.947587 7.746664 9.088690 8.163822 48 H 2.675812 8.059966 6.517578 8.175663 6.188142 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815708 0.000000 39 H 3.152555 4.691474 2.393582 0.000000 40 H 4.970552 6.179401 6.022939 4.948347 0.000000 41 H 4.520247 6.286877 4.733699 2.493945 4.298062 42 H 6.245976 7.042939 4.522058 5.254046 4.318858 43 H 6.830355 5.623634 6.644724 8.319406 9.355922 44 H 7.183442 8.308054 3.708364 4.557552 6.825346 45 H 7.949728 6.655172 7.500097 9.294511 11.201761 46 H 5.631563 5.100211 4.219237 5.944306 9.440560 47 H 9.706811 8.492910 8.836082 10.724631 13.291460 48 H 7.932143 7.348994 6.309537 8.009294 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041884 0.000000 43 H 10.463813 7.606592 0.000000 44 H 5.539630 4.166563 9.360705 0.000000 45 H 11.637223 9.364652 2.295266 10.334908 0.000000 46 H 8.426105 7.827890 4.765970 7.323248 4.294920 47 H 13.175588 11.237029 4.714669 11.497222 2.454834 48 H 10.460061 10.014746 6.315968 8.904602 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295441953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874273281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3365 3147. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000549 -0.000003484 -0.000002325 2 9 0.000000385 -0.000002285 -0.000000437 3 9 -0.000000321 0.000001991 0.000000476 4 8 -0.000000188 0.000001647 0.000000638 5 7 0.000000184 -0.000000957 0.000003221 6 7 0.000000083 -0.000000260 -0.000001604 7 7 0.000000002 0.000000608 0.000004149 8 7 0.000000239 -0.000000821 0.000005668 9 7 -0.000000350 0.000001917 -0.000000571 10 6 -0.000000030 0.000000187 0.000000107 11 6 0.000000057 -0.000000467 -0.000001723 12 6 0.000000312 -0.000001252 0.000001561 13 6 -0.000000110 0.000000749 0.000000155 14 6 -0.000000251 0.000001148 -0.000003076 15 6 0.000000116 -0.000001265 -0.000001802 16 6 -0.000000005 -0.000000525 0.000000061 17 6 -0.000000342 0.000002324 0.000000631 18 6 0.000000207 -0.000001606 -0.000001864 19 6 0.000000143 -0.000000173 0.000000114 20 6 -0.000000545 0.000002865 0.000000693 21 6 0.000000381 -0.000001620 0.000004221 22 6 0.000000525 -0.000003186 -0.000002115 23 6 -0.000000291 0.000001601 0.000000291 24 6 0.000000119 -0.000000775 -0.000001519 25 6 0.000000012 0.000000617 0.000005553 26 6 0.000000276 -0.000001762 -0.000002012 27 6 -0.000000178 0.000000895 -0.000000837 28 6 0.000000146 -0.000001115 -0.000001681 29 6 -0.000000352 0.000001617 -0.000000581 30 6 -0.000000163 0.000000603 -0.000001069 31 6 -0.000000186 0.000001371 -0.000000786 32 1 0.000000164 -0.000001375 -0.000002195 33 1 0.000000299 -0.000001463 0.000001664 34 1 0.000000446 -0.000002604 0.000001058 35 1 -0.000000418 0.000002161 -0.000002710 36 1 -0.000000366 0.000001768 -0.000003044 37 1 -0.000000245 0.000000697 -0.000004419 38 1 -0.000000347 0.000001797 0.000001853 39 1 -0.000000561 0.000003379 0.000000800 40 1 0.000000176 -0.000001167 -0.000000195 41 1 -0.000000716 0.000004208 0.000000942 42 1 0.000000576 -0.000002851 0.000003728 43 1 0.000000713 -0.000004381 -0.000002320 44 1 -0.000000129 0.000001625 0.000006560 45 1 0.000000488 -0.000003087 -0.000002642 46 1 -0.000000290 0.000001646 -0.000000450 47 1 0.000000285 -0.000001850 -0.000002157 48 1 -0.000000504 0.000002912 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000036 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -8.69D-11 DEPred=-4.69D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00326 0.00362 0.00514 0.00575 Eigenvalues --- 0.00793 0.00928 0.01182 0.01369 0.01494 Eigenvalues --- 0.01704 0.01844 0.01934 0.02096 0.02101 Eigenvalues --- 0.02150 0.02157 0.02174 0.02191 0.02200 Eigenvalues --- 0.02212 0.02216 0.02219 0.02221 0.02249 Eigenvalues --- 0.02259 0.02276 0.02288 0.02308 0.02465 Eigenvalues --- 0.02509 0.02606 0.02709 0.03143 0.03888 Eigenvalues --- 0.04928 0.05107 0.05331 0.05559 0.05612 Eigenvalues --- 0.05692 0.05982 0.06456 0.06549 0.06908 Eigenvalues --- 0.07603 0.08311 0.08409 0.09326 0.12501 Eigenvalues --- 0.14751 0.15249 0.15648 0.15929 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16019 Eigenvalues --- 0.16035 0.16079 0.16177 0.16368 0.17155 Eigenvalues --- 0.17565 0.19294 0.19865 0.21963 0.22261 Eigenvalues --- 0.22793 0.22980 0.23352 0.23893 0.24034 Eigenvalues --- 0.24191 0.24724 0.24787 0.25003 0.25113 Eigenvalues --- 0.25267 0.25599 0.25865 0.26546 0.27337 Eigenvalues --- 0.28120 0.28936 0.29429 0.30520 0.31860 Eigenvalues --- 0.32543 0.32811 0.33541 0.34509 0.34534 Eigenvalues --- 0.34565 0.34611 0.34698 0.34853 0.35055 Eigenvalues --- 0.35428 0.35489 0.35522 0.35562 0.35647 Eigenvalues --- 0.35730 0.35756 0.36009 0.36074 0.36219 Eigenvalues --- 0.36419 0.40406 0.41324 0.42011 0.42679 Eigenvalues --- 0.43094 0.43530 0.44409 0.45750 0.46259 Eigenvalues --- 0.46495 0.46842 0.47473 0.47639 0.47811 Eigenvalues --- 0.47936 0.48905 0.49549 0.50125 0.51893 Eigenvalues --- 0.52711 0.53704 0.54752 0.56376 0.61059 Eigenvalues --- 0.64907 0.65751 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.64523183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83878178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 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-0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.668912D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701347 2.596188 2 9 0 -3.549685 -0.999783 1.766540 3 9 0 -6.991868 -0.956860 -1.398957 4 8 0 -0.814834 0.236465 -1.265661 5 7 0 -2.119169 2.019126 0.700666 6 7 0 1.555767 -1.052695 0.249864 7 7 0 -1.848920 2.725754 -0.421611 8 7 0 -3.658739 3.572155 0.623498 9 7 0 8.633137 0.990362 -1.670457 10 6 0 -1.514147 -0.222376 -0.134594 11 6 0 -0.878720 -1.580864 0.288815 12 6 0 -1.367168 0.817514 1.004009 13 6 0 -2.998763 -0.433026 -0.467691 14 6 0 -0.818954 -2.561868 -0.886563 15 6 0 0.489495 -1.408414 0.897813 16 6 0 -3.943044 -0.806070 0.487350 17 6 0 -3.470917 -0.247514 -1.767020 18 6 0 2.659019 -0.984282 1.074836 19 6 0 -5.286140 -0.988381 0.208178 20 6 0 -4.810077 -0.419816 -2.100270 21 6 0 -3.203758 2.529766 1.300514 22 6 0 2.417581 -1.300404 2.383230 23 6 0 -5.695403 -0.787346 -1.100636 24 6 0 3.954067 -0.573987 0.498438 25 6 0 -2.799252 3.644583 -0.421989 26 6 0 5.152259 -0.726601 1.207335 27 6 0 3.990493 -0.016989 -0.785777 28 6 0 6.357686 -0.323891 0.655577 29 6 0 5.190523 0.387223 -1.349105 30 6 0 6.379739 0.236145 -0.627236 31 6 0 7.625936 0.652975 -1.204302 32 1 0 -1.530214 -1.997646 1.061671 33 1 0 -0.313014 1.081597 1.107495 34 1 0 -1.735183 0.429381 1.952602 35 1 0 -0.160324 -2.178882 -1.666826 36 1 0 -1.815107 -2.714653 -1.308501 37 1 0 -0.436403 -3.527085 -0.546696 38 1 0 -1.012709 1.183272 -1.366120 39 1 0 -2.758110 0.033287 -2.532458 40 1 0 -5.983043 -1.274824 0.985323 41 1 0 -5.163983 -0.273372 -3.113405 42 1 0 -3.613102 2.120655 2.212746 43 1 0 3.102497 -1.307233 3.218093 44 1 0 -2.866882 4.390549 -1.200609 45 1 0 5.152775 -1.174257 2.194870 46 1 0 3.064204 0.097170 -1.336090 47 1 0 7.280696 -0.446844 1.210473 48 1 0 5.210177 0.820148 -2.342779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599904 4.266376 6.292658 0.000000 5 N 5.073742 3.506605 6.083429 2.957298 0.000000 6 N 2.560114 5.326232 8.705737 3.094914 4.810869 7 N 5.960654 4.643300 6.400529 2.824591 1.353463 8 N 7.159237 4.713921 5.975956 4.773211 2.188179 9 N 9.348038 12.813851 15.748211 9.486642 11.058601 10 C 3.851070 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107311 6.372482 2.392313 3.829917 12 C 3.663069 2.940647 6.368665 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855134 14 C 3.920867 4.115332 6.398708 2.823898 5.019498 15 C 1.745048 4.151704 7.838995 3.014551 4.311847 16 C 5.234238 1.352251 3.588345 3.734384 3.369534 17 C 6.251302 3.613608 3.610504 2.745974 3.613081 18 C 2.534346 6.247136 9.962932 4.363003 5.656107 19 C 6.542566 2.333216 2.343797 4.864672 4.395151 20 C 7.400015 4.108183 2.353820 4.133914 4.586356 21 C 5.942868 3.576949 5.813216 4.189445 1.340487 22 C 1.715562 6.006575 10.146954 5.111250 5.867913 23 C 7.497678 3.587469 1.341101 4.989527 4.889828 24 C 3.981616 7.622053 11.115763 5.148912 6.606764 25 C 7.097836 5.188733 6.301252 4.032985 2.089253 26 C 4.705642 8.724172 12.422785 6.530650 7.789056 27 C 4.968935 8.020879 11.039546 4.835875 6.609330 28 C 6.079628 9.992351 13.521551 7.446489 8.794819 29 C 6.287197 9.382019 12.256414 6.007828 7.765067 30 C 6.759445 10.288399 13.446884 7.222843 8.784861 31 C 8.190482 11.681268 14.707469 8.451262 10.023090 32 H 2.775281 2.360262 6.080098 3.304465 4.075739 33 H 3.334543 3.904167 7.419211 2.568645 2.075251 34 H 3.346045 2.317229 6.386497 3.352831 2.059631 35 H 4.387960 4.966492 6.945148 2.534407 5.202438 36 H 4.787582 3.924974 5.467803 3.116324 5.151492 37 H 3.827537 4.629346 7.092709 3.850251 5.928581 38 H 5.212935 4.584271 6.350715 0.972466 2.488878 39 H 6.458440 4.491683 4.493320 2.328601 3.847713 40 H 6.948980 2.570444 2.608374 5.836207 5.085338 41 H 8.352832 5.191097 2.597624 4.752809 5.391992 42 H 5.822934 3.152817 5.825080 4.845596 2.128035 43 H 2.452448 6.815648 11.105679 6.150815 6.683404 44 H 8.043892 6.190789 6.756451 4.633740 3.130106 45 H 4.439306 8.714742 12.667091 7.041148 8.081554 46 H 4.898183 7.387364 10.111355 3.882177 5.891489 47 H 6.780267 10.858735 14.518103 8.493277 9.731309 48 H 7.108244 9.845499 12.366829 6.148302 8.026171 6 7 8 9 10 6 N 0.000000 7 N 5.130248 0.000000 8 N 6.979964 2.254793 0.000000 9 N 7.612548 10.697884 12.767854 0.000000 10 C 3.203374 2.980927 4.424075 10.334262 0.000000 11 C 2.491427 4.471348 5.864650 10.046162 1.558375 12 C 3.551051 2.430197 3.603350 10.353200 1.548997 13 C 4.652162 3.361868 4.203300 11.780228 1.536037 14 C 3.034529 5.407029 6.926102 10.127924 2.553815 15 C 1.297424 4.929544 6.487615 8.869557 2.546985 16 C 5.509459 4.205396 4.389558 12.885792 2.574307 17 C 5.475736 3.644355 4.509958 12.167571 2.548410 18 C 1.379284 6.027042 7.802492 6.864833 4.411183 19 C 6.842336 5.099600 4.859981 14.184181 3.864219 20 C 6.815250 4.634755 4.967929 13.523806 3.842657 21 C 6.049047 2.199935 1.323606 12.300753 3.533923 22 C 2.314160 6.502316 7.984995 7.766153 4.791667 23 C 7.380631 5.253416 5.111348 14.449636 4.328432 24 C 2.458210 6.738653 8.669541 5.389340 5.515952 25 C 6.440651 1.321884 1.355363 11.802672 4.085029 26 C 3.736020 7.974254 9.821092 4.831786 6.818796 27 C 2.841325 6.461733 8.566139 4.832345 5.546826 28 C 4.873827 8.820944 10.747510 3.509326 7.912044 29 C 4.223922 7.475475 9.609599 3.509791 6.840998 30 C 5.069628 8.599492 10.651964 2.595179 7.922523 31 C 6.470770 9.730463 11.798574 1.159993 9.244005 32 H 3.327948 4.961069 5.978737 10.940128 2.140769 33 H 2.963625 2.720372 4.198929 9.367975 2.164683 34 H 3.990766 3.305019 3.917092 10.997423 2.197734 35 H 2.808374 5.334545 7.110479 9.347143 2.829927 36 H 4.068586 5.512327 6.830487 11.091616 2.771295 37 H 3.275035 6.411619 7.883655 10.194446 3.500352 38 H 3.769353 1.992636 4.082501 9.652574 1.934927 39 H 5.246923 3.540012 4.826466 11.463836 2.713403 40 H 7.577856 5.922421 5.387626 15.027207 4.725770 41 H 7.554730 5.218252 5.569405 13.929811 4.711392 42 H 6.374972 3.227742 2.152822 12.896791 3.924974 43 H 3.356717 7.350439 8.732391 7.730772 5.807824 44 H 7.161885 2.101101 2.150388 12.001353 4.923957 45 H 4.091002 8.430883 10.131161 5.633759 7.126032 46 H 2.472412 5.646637 7.817510 5.650010 4.744154 47 H 5.836493 9.801988 11.669110 3.492050 8.899936 48 H 4.856342 7.559965 9.748333 3.492513 7.153983 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075547 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838021 4.492071 17 C 3.567039 3.638495 1.394848 3.628270 4.912625 18 C 3.672783 4.411538 5.890142 4.293269 2.217670 19 C 4.447796 4.387818 2.448942 4.861078 5.831808 20 C 4.744610 4.798037 2.438513 4.689407 6.168573 21 C 4.829764 2.528396 3.456401 6.032855 5.414014 22 C 3.915461 4.551060 6.181980 4.770534 2.436318 23 C 5.075498 5.073334 2.792495 5.193699 6.529356 24 C 4.941010 5.523352 7.021049 5.352721 3.585949 25 C 5.612396 3.475148 4.082743 6.531266 6.171751 26 C 6.160045 6.702877 8.326527 6.588474 4.722503 27 C 5.225867 5.710014 7.008848 5.442182 4.126442 28 C 7.353916 7.816494 9.424266 7.674041 5.972481 29 C 6.587250 6.980373 8.277325 6.710059 5.511136 30 C 7.538296 7.938106 9.403699 7.727697 6.302803 31 C 8.919003 9.261729 10.705429 9.041700 7.719909 32 H 1.093370 2.820467 2.635075 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184146 2.624527 34 H 2.746416 1.088995 2.863250 4.224678 3.072338 35 H 2.167545 4.191446 3.541564 1.090542 2.755587 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424239 2.713670 3.780686 3.754843 39 H 3.754620 3.880249 2.130405 3.633748 4.938846 40 H 5.160707 5.067991 3.424296 5.641654 6.474508 41 H 5.625665 5.706043 3.422494 5.392153 7.024243 42 H 4.987946 2.864166 3.752792 6.272082 5.569083 43 H 4.950316 5.421680 7.181546 5.813784 3.495957 44 H 6.467530 4.458257 4.880720 7.254566 7.021154 45 H 6.338557 6.920619 8.607336 6.861650 4.845964 46 H 4.582877 5.062807 6.147747 4.727734 3.726423 47 H 8.289242 8.742242 10.415551 8.629903 6.866060 48 H 7.054418 7.379869 8.513113 7.064631 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796697 0.000000 19 C 1.383865 2.783044 7.992288 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512205 4.146616 6.838979 4.231651 4.779710 22 C 6.655545 7.280629 1.367524 8.010963 8.550804 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900529 7.769767 1.475712 9.254048 9.142608 25 C 4.684387 4.172369 7.311607 5.295856 4.835223 26 C 9.124101 9.134302 2.510020 10.489377 10.501547 27 C 8.073692 7.529184 2.484021 9.380164 8.907311 28 C 10.313382 10.123055 3.780481 11.671350 11.503166 29 C 9.392474 8.694716 3.763646 10.680726 10.061191 30 C 10.434959 9.928165 4.269690 11.759683 11.305401 31 C 11.782690 11.147541 5.704852 13.092397 12.514314 32 H 2.751626 3.851076 4.310075 3.981715 4.821299 33 H 4.138234 4.472328 3.619655 5.461279 5.724296 34 H 2.923689 4.160114 4.698716 4.202662 5.157701 35 H 4.564434 3.834090 4.110045 5.586316 4.990229 36 H 3.375779 3.006447 5.356517 4.162740 3.855259 37 H 4.557379 4.631744 4.321672 5.525831 5.585494 38 H 3.997462 2.872395 4.913059 5.045464 4.186749 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647408 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413441 4.633248 7.090486 4.059983 5.146732 43 H 7.572831 8.317699 2.212356 8.917986 9.575036 44 H 5.568858 4.711402 8.037540 6.063859 5.265454 45 H 9.262025 9.535381 2.740326 10.627909 10.875469 46 H 7.296732 6.558377 2.673252 8.561042 7.928149 47 H 11.252746 11.158063 4.654797 12.618369 12.535890 48 H 9.717802 8.765431 4.630817 10.952207 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793438 8.844267 0.000000 24 C 7.842900 2.537895 9.783396 0.000000 25 C 2.091282 7.716054 5.337626 8.015662 0.000000 26 C 8.968591 3.031574 11.090635 1.400531 9.218919 27 C 7.911752 3.763485 9.721582 1.400280 7.722699 28 C 9.999026 4.411666 12.189177 2.421699 10.037900 29 C 9.059522 4.946476 10.951928 2.422017 8.677928 30 C 10.040934 5.207935 12.127683 2.794162 9.793541 31 C 11.272920 6.619142 13.399378 4.229347 10.874110 32 H 4.832728 4.221107 4.846566 5.693977 5.970465 33 H 3.238959 3.841559 6.110556 4.617347 3.884533 34 H 2.644532 4.519186 5.146458 5.957257 4.136237 35 H 6.343419 4.880602 5.735332 4.918564 6.513548 36 H 6.019904 5.791772 4.337559 6.413333 6.495716 37 H 6.910564 4.657017 5.955678 5.393452 7.551916 38 H 3.704684 5.656250 5.087380 5.588686 3.184520 39 H 4.595943 7.261577 3.369160 7.389752 4.182969 40 H 4.722148 8.516178 2.161388 9.973685 6.026411 41 H 5.584151 9.420610 2.144251 9.811963 5.309053 42 H 1.080325 6.935550 4.875546 8.213526 3.150642 43 H 7.626829 1.079885 9.814516 2.942676 8.520640 44 H 3.135540 8.553151 5.900942 8.605738 1.080410 45 H 9.184297 2.744573 11.344295 2.162199 9.659395 46 H 7.221950 4.025504 8.807299 2.146580 6.913742 47 H 10.899179 5.074822 13.184700 3.404353 11.000457 48 H 9.326880 5.884769 11.093179 3.404988 8.707342 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803838 6.149331 8.073743 7.527798 8.391042 33 H 5.757496 4.828203 6.832120 6.066792 6.965417 34 H 7.023430 6.362494 8.230688 7.672578 8.517327 35 H 6.212364 4.762280 7.163729 5.942845 7.048796 36 H 7.669808 6.423053 8.738872 7.661732 8.736523 37 H 6.492494 5.654675 7.606942 6.901302 7.786410 38 H 6.948174 5.177784 7.789835 6.254125 7.489412 39 H 8.782791 6.971159 9.663792 8.044027 9.336558 40 H 11.151000 10.207368 12.381705 11.535187 12.558733 41 H 11.193706 9.449233 12.122567 10.524492 11.819397 42 H 9.270883 8.448392 10.383506 9.653776 10.558114 43 H 2.929472 4.299331 4.257900 5.300032 5.282887 44 H 9.812749 8.162234 10.524449 8.998358 10.153218 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279798 3.311406 0.000000 34 H 9.881628 2.593497 1.778245 0.000000 35 H 8.298144 3.058454 4.283794 4.731118 0.000000 36 H 10.024224 2.492585 4.743926 4.530577 1.775881 37 H 9.105309 2.474359 4.898115 4.856639 1.774419 38 H 8.656419 4.034876 2.572680 3.479115 3.481532 39 H 10.486964 4.306992 4.508515 4.617254 3.520156 40 H 13.918160 4.511762 6.141407 4.678062 6.461832 41 H 12.964752 5.797297 6.571440 6.157512 5.546184 42 H 11.838340 4.756449 3.632052 2.540604 6.742313 43 H 6.622801 5.156436 4.671921 5.293433 5.938704 44 H 11.138613 6.907505 4.774803 5.187903 7.120410 45 H 4.583631 6.828210 6.012164 7.076321 6.644621 46 H 4.597356 5.589829 4.283201 5.827519 3.960730 47 H 2.675805 8.947584 7.746688 9.088707 8.163798 48 H 2.675812 8.059970 6.517545 8.175636 6.188164 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815709 0.000000 39 H 3.152539 4.691463 2.393582 0.000000 40 H 4.970556 6.179400 6.022935 4.948347 0.000000 41 H 4.520232 6.286863 4.733697 2.493945 4.298062 42 H 6.245973 7.042934 4.522059 5.254054 4.318851 43 H 6.830351 5.623628 6.644738 8.319407 9.355926 44 H 7.183437 8.308054 3.708366 4.557564 6.825336 45 H 7.949704 6.655141 7.500119 9.294509 11.201767 46 H 5.631588 5.100257 4.219211 5.944301 9.440551 47 H 9.706792 8.492888 8.836101 10.724630 13.291465 48 H 7.932160 7.349029 6.309519 8.009290 11.863952 41 42 43 44 45 41 H 0.000000 42 H 6.041894 0.000000 43 H 10.463814 7.606603 0.000000 44 H 5.539641 4.166564 9.360722 0.000000 45 H 11.637219 9.364688 2.295280 10.334953 0.000000 46 H 8.426102 7.827845 4.765962 7.323199 4.294920 47 H 13.175585 11.237057 4.714675 11.497262 2.454835 48 H 10.460059 10.014709 6.315961 8.904561 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627182 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295165594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873996807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3593 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000516 -0.000003482 -0.000002373 2 9 0.000000379 -0.000002247 -0.000000313 3 9 -0.000000412 0.000002014 0.000000433 4 8 -0.000000321 0.000001741 0.000000639 5 7 0.000000118 -0.000000966 0.000003368 6 7 -0.000000275 -0.000000624 -0.000001515 7 7 0.000000138 0.000000529 0.000004070 8 7 0.000000254 -0.000000847 0.000005600 9 7 -0.000000507 0.000001872 -0.000000495 10 6 -0.000000098 0.000000117 0.000000307 11 6 0.000000010 -0.000000181 -0.000001739 12 6 0.000000347 -0.000001436 0.000001383 13 6 -0.000000192 0.000000659 0.000000264 14 6 -0.000000233 0.000001115 -0.000003089 15 6 0.000000453 -0.000001195 -0.000001985 16 6 0.000000256 -0.000000536 -0.000000269 17 6 -0.000000351 0.000002433 0.000000700 18 6 0.000000104 -0.000001404 -0.000001829 19 6 -0.000000049 -0.000000165 -0.000000005 20 6 -0.000000453 0.000002873 0.000000604 21 6 0.000000475 -0.000001560 0.000004131 22 6 0.000000565 -0.000003337 -0.000001993 23 6 -0.000000232 0.000001531 0.000000528 24 6 0.000000208 -0.000000809 -0.000001556 25 6 -0.000000127 0.000000689 0.000005703 26 6 0.000000349 -0.000001752 -0.000002024 27 6 -0.000000197 0.000000942 -0.000000924 28 6 0.000000052 -0.000001057 -0.000001786 29 6 -0.000000213 0.000001537 -0.000000517 30 6 -0.000000205 0.000000608 -0.000001029 31 6 -0.000000004 0.000001419 -0.000000877 32 1 0.000000249 -0.000001398 -0.000002158 33 1 0.000000236 -0.000001468 0.000001606 34 1 0.000000477 -0.000002528 0.000001041 35 1 -0.000000454 0.000002148 -0.000002676 36 1 -0.000000364 0.000001725 -0.000003054 37 1 -0.000000214 0.000000676 -0.000004445 38 1 -0.000000246 0.000001792 0.000001898 39 1 -0.000000580 0.000003402 0.000000800 40 1 0.000000218 -0.000001178 -0.000000185 41 1 -0.000000737 0.000004230 0.000000928 42 1 0.000000547 -0.000002826 0.000003724 43 1 0.000000748 -0.000004334 -0.000002302 44 1 -0.000000144 0.000001625 0.000006565 45 1 0.000000453 -0.000003034 -0.000002552 46 1 -0.000000316 0.000001601 -0.000000466 47 1 0.000000283 -0.000001792 -0.000002116 48 1 -0.000000507 0.000002879 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000063 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 6.82D-11 DEPred=-7.67D-12 R=-8.89D+00 Trust test=-8.89D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00182 0.00325 0.00346 0.00559 0.00581 Eigenvalues --- 0.00806 0.00922 0.01208 0.01373 0.01491 Eigenvalues --- 0.01704 0.01844 0.01934 0.02096 0.02101 Eigenvalues --- 0.02150 0.02159 0.02178 0.02192 0.02200 Eigenvalues --- 0.02213 0.02216 0.02219 0.02225 0.02251 Eigenvalues --- 0.02259 0.02276 0.02288 0.02310 0.02471 Eigenvalues --- 0.02510 0.02618 0.02719 0.03083 0.03898 Eigenvalues --- 0.04931 0.05118 0.05306 0.05554 0.05612 Eigenvalues --- 0.05692 0.05961 0.06448 0.06541 0.06945 Eigenvalues --- 0.07614 0.08321 0.08464 0.09322 0.12507 Eigenvalues --- 0.14679 0.15253 0.15668 0.15931 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16021 Eigenvalues --- 0.16039 0.16081 0.16190 0.16385 0.17146 Eigenvalues --- 0.17578 0.19270 0.19716 0.21957 0.22235 Eigenvalues --- 0.22775 0.22936 0.23350 0.23929 0.24036 Eigenvalues --- 0.24209 0.24717 0.24767 0.24989 0.25096 Eigenvalues --- 0.25264 0.25602 0.25855 0.26576 0.27276 Eigenvalues --- 0.28132 0.28950 0.29433 0.30584 0.31859 Eigenvalues --- 0.32457 0.32837 0.33562 0.34513 0.34531 Eigenvalues --- 0.34559 0.34626 0.34697 0.34878 0.35041 Eigenvalues --- 0.35418 0.35489 0.35523 0.35566 0.35643 Eigenvalues --- 0.35729 0.35768 0.36008 0.36092 0.36230 Eigenvalues --- 0.36431 0.40440 0.41385 0.42010 0.42710 Eigenvalues --- 0.43060 0.43512 0.44267 0.45710 0.46292 Eigenvalues --- 0.46614 0.46859 0.47518 0.47633 0.47813 Eigenvalues --- 0.47959 0.48875 0.49550 0.50124 0.52006 Eigenvalues --- 0.52705 0.53703 0.54809 0.56386 0.61015 Eigenvalues --- 0.65221 0.65870 1.29065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.83966477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81743062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92579 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 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2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00001 0.00001 3.13895 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00001 0.00001 3.12250 D5 -2.84315 0.00000 0.00000 -0.00001 -0.00001 -2.84316 D6 -0.75740 -0.00000 0.00000 -0.00001 -0.00001 -0.75741 D7 1.35579 -0.00000 0.00000 -0.00001 -0.00001 1.35578 D8 3.03744 0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00000 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0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 -0.00001 -0.00001 -0.92114 D31 1.25055 -0.00000 0.00000 -0.00001 -0.00001 1.25054 D32 -2.98698 -0.00000 0.00000 -0.00001 -0.00001 -2.98699 D33 -2.99193 -0.00000 0.00000 -0.00001 -0.00001 -2.99194 D34 -0.82026 0.00000 0.00000 -0.00001 -0.00001 -0.82027 D35 1.22540 -0.00000 0.00000 -0.00001 -0.00001 1.22539 D36 1.17490 -0.00000 0.00000 -0.00001 -0.00001 1.17489 D37 -2.93661 0.00000 0.00000 -0.00001 -0.00001 -2.93662 D38 -0.89096 -0.00000 0.00000 -0.00001 -0.00001 -0.89097 D39 1.23017 -0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85397 -0.00000 0.00000 0.00001 0.00001 -0.85397 D41 -2.96117 -0.00000 0.00000 0.00001 0.00001 -2.96116 D42 -2.99822 0.00000 0.00000 0.00000 0.00000 -2.99821 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20083 D44 -0.90637 -0.00000 0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 0.00000 0.00000 0.00001 0.00001 -0.88801 D46 -2.97216 0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20383 0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06365 -0.00000 0.00000 -0.00000 -0.00000 0.06365 D50 1.14882 -0.00000 0.00000 -0.00000 -0.00000 1.14882 D51 -1.99922 -0.00000 0.00000 -0.00000 -0.00000 -1.99922 D52 -0.96988 -0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 -0.00000 -0.00000 2.16527 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98381 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07252 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 0.00000 0.00000 0.00001 0.00001 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93001 -0.00000 0.00000 -0.00003 -0.00003 1.92998 D64 -1.22224 -0.00000 0.00000 -0.00002 -0.00002 -1.22226 D65 -2.17095 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0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00001 -0.00001 -3.12334 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92630 -0.00000 0.00000 -0.00010 -0.00010 -2.92640 D90 0.21692 -0.00000 0.00000 -0.00011 -0.00011 0.21681 D91 0.22997 -0.00000 0.00000 -0.00011 -0.00011 0.22986 D92 -2.91000 -0.00000 0.00000 -0.00011 -0.00011 -2.91011 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00001 -0.00001 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00001 0.00001 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000516 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-5.723664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701320 2.596188 2 9 0 -3.549699 -0.999813 1.766519 3 9 0 -6.991852 -0.956849 -1.399009 4 8 0 -0.814825 0.236504 -1.265633 5 7 0 -2.119190 2.019119 0.700719 6 7 0 1.555773 -1.052695 0.249858 7 7 0 -1.848941 2.725773 -0.421541 8 7 0 -3.658787 3.572122 0.623563 9 7 0 8.633152 0.990290 -1.670499 10 6 0 -1.514146 -0.222362 -0.134583 11 6 0 -0.878715 -1.580854 0.288808 12 6 0 -1.367181 0.817507 1.004042 13 6 0 -2.998758 -0.433013 -0.467696 14 6 0 -0.818944 -2.561843 -0.886582 15 6 0 0.489499 -1.408406 0.897808 16 6 0 -3.943047 -0.806080 0.487329 17 6 0 -3.470901 -0.247479 -1.767026 18 6 0 2.659023 -0.984271 1.074832 19 6 0 -5.286139 -0.988392 0.208141 20 6 0 -4.810058 -0.419781 -2.100292 21 6 0 -3.203795 2.529729 1.300565 22 6 0 2.417580 -1.300376 2.383230 23 6 0 -5.695391 -0.787334 -1.100674 24 6 0 3.954074 -0.573989 0.498430 25 6 0 -2.799289 3.644585 -0.421913 26 6 0 5.152250 -0.726478 1.207380 27 6 0 3.990518 -0.017130 -0.785846 28 6 0 6.357680 -0.323785 0.655614 29 6 0 5.190551 0.387062 -1.349183 30 6 0 6.379751 0.236107 -0.627262 31 6 0 7.625949 0.652919 -1.204337 32 1 0 -1.530208 -1.997647 1.061659 33 1 0 -0.313029 1.081596 1.107536 34 1 0 -1.735195 0.429353 1.952627 35 1 0 -0.160312 -2.178848 -1.666838 36 1 0 -1.815095 -2.714624 -1.308524 37 1 0 -0.436394 -3.527065 -0.546724 38 1 0 -1.012711 1.183310 -1.366081 39 1 0 -2.758090 0.033340 -2.532453 40 1 0 -5.983049 -1.274853 0.985273 41 1 0 -5.163954 -0.273319 -3.113427 42 1 0 -3.613141 2.120594 2.212785 43 1 0 3.102491 -1.307200 3.218096 44 1 0 -2.866924 4.390564 -1.200519 45 1 0 5.152755 -1.174019 2.194967 46 1 0 3.064242 0.096933 -1.336200 47 1 0 7.280677 -0.446641 1.210552 48 1 0 5.210219 0.819876 -2.342906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599882 4.266376 6.292658 0.000000 5 N 5.073708 3.506599 6.083427 2.957301 0.000000 6 N 2.560114 5.326247 8.705736 3.094912 4.810891 7 N 5.960621 4.643293 6.400522 2.824597 1.353463 8 N 7.159205 4.713898 5.975926 4.773210 2.188180 9 N 9.348041 12.813878 15.748200 9.486642 11.058663 10 C 3.851055 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107313 6.372484 2.392313 3.829916 12 C 3.663038 2.940648 6.368667 2.407091 1.449618 13 C 5.014793 2.369919 4.133588 2.419612 2.855134 14 C 3.920879 4.115326 6.398702 2.823906 5.019500 15 C 1.745048 4.151715 7.838998 3.014542 4.311848 16 C 5.234242 1.352251 3.588344 3.734385 3.369532 17 C 6.251297 3.613607 3.610504 2.745975 3.613082 18 C 2.534346 6.247152 9.962933 4.362991 5.656115 19 C 6.542574 2.333216 2.343797 4.864672 4.395148 20 C 7.400015 4.108183 2.353820 4.133915 4.586357 21 C 5.942835 3.576930 5.813200 4.189443 1.340487 22 C 1.715562 6.006587 10.146958 5.111227 5.867893 23 C 7.497684 3.587469 1.341101 4.989527 4.889827 24 C 3.981618 7.622072 11.115762 5.148904 6.606789 25 C 7.097803 5.188717 6.301229 4.032987 2.089253 26 C 4.705641 8.724178 12.422784 6.530629 7.789021 27 C 4.968941 8.020917 11.039543 4.835891 6.609442 28 C 6.079628 9.992361 13.521547 7.446471 8.794802 29 C 6.287203 9.382057 12.256408 6.007844 7.765180 30 C 6.759449 10.288424 13.446877 7.222841 8.784911 31 C 8.190486 11.681294 14.707460 8.451262 10.023147 32 H 2.775285 2.360264 6.080108 3.304465 4.075731 33 H 3.334505 3.904171 7.419211 2.568640 2.075251 34 H 3.346013 2.317235 6.386506 3.352830 2.059631 35 H 4.387967 4.966489 6.945139 2.534419 5.202448 36 H 4.787594 3.924961 5.467795 3.116334 5.151491 37 H 3.827560 4.629338 7.092703 3.850258 5.928581 38 H 5.212911 4.584268 6.350708 0.972466 2.488883 39 H 6.458430 4.491683 4.493319 2.328602 3.847716 40 H 6.948993 2.570445 2.608373 5.836208 5.085335 41 H 8.352831 5.191097 2.597625 4.752809 5.391992 42 H 5.822902 3.152795 5.825067 4.845592 2.128034 43 H 2.452445 6.815659 11.105682 6.150790 6.683378 44 H 8.043859 6.190772 6.756423 4.633743 3.130106 45 H 4.439303 8.714736 12.667096 7.041117 8.081466 46 H 4.898191 7.387417 10.111352 3.882218 5.891673 47 H 6.780266 10.858736 14.518100 8.493252 9.731259 48 H 7.108252 9.845547 12.366820 6.148332 8.026336 6 7 8 9 10 6 N 0.000000 7 N 5.130271 0.000000 8 N 6.979988 2.254793 0.000000 9 N 7.612546 10.697947 12.767942 0.000000 10 C 3.203381 2.980928 4.424068 10.334275 0.000000 11 C 2.491426 4.471350 5.864642 10.046158 1.558375 12 C 3.551072 2.430197 3.603349 10.353245 1.548998 13 C 4.652166 3.361865 4.203284 11.780232 1.536037 14 C 3.034519 5.407036 6.926094 10.127897 2.553817 15 C 1.297424 4.929546 6.487615 8.869556 2.546984 16 C 5.509468 4.205391 4.389535 12.885804 2.574307 17 C 5.475733 3.644353 4.509941 12.167559 2.548410 18 C 1.379284 6.027048 7.802505 6.864834 4.411183 19 C 6.842342 5.099594 4.859953 14.184187 3.864220 20 C 6.815247 4.634751 4.967907 13.523790 3.842658 21 C 6.049070 2.199935 1.323605 12.300830 3.533917 22 C 2.314160 6.502293 7.984979 7.766158 4.791656 23 C 7.380632 5.253410 5.111321 14.449629 4.328433 24 C 2.458210 6.738676 8.669576 5.389341 5.515957 25 C 6.440675 1.321884 1.355363 11.802752 4.085025 26 C 3.736029 7.974215 9.821058 4.831786 6.818786 27 C 2.841313 6.461851 8.566273 4.832345 5.546855 28 C 4.873834 8.820924 10.747499 3.509326 7.912038 29 C 4.223913 7.475596 9.609741 3.509791 6.841025 30 C 5.069627 8.599542 10.652033 2.595179 7.922534 31 C 6.470768 9.730521 11.798654 1.159993 9.244016 32 H 3.327947 4.961065 5.978721 10.940125 2.140768 33 H 2.963652 2.720371 4.198934 9.368029 2.164682 34 H 3.990784 3.305020 3.917093 10.997468 2.197735 35 H 2.808361 5.334561 7.110480 9.347110 2.829931 36 H 4.068576 5.512332 6.830472 11.091586 2.771296 37 H 3.275023 6.411625 7.883644 10.194412 3.500353 38 H 3.769362 1.992644 4.082503 9.652596 1.934926 39 H 5.246917 3.540013 4.826456 11.463817 2.713404 40 H 7.577865 5.922414 5.387597 15.027220 4.725771 41 H 7.554724 5.218248 5.569385 13.929784 4.711392 42 H 6.374992 3.227742 2.152822 12.896867 3.924966 43 H 3.356717 7.350409 8.732369 7.730785 5.807811 44 H 7.161907 2.101101 2.150388 12.001437 4.923954 45 H 4.091020 8.430791 10.131063 5.633757 7.126011 46 H 2.472388 5.646837 7.817719 5.650009 4.744204 47 H 5.836503 9.801932 11.669057 3.492050 8.899922 48 H 4.856328 7.560147 9.748542 3.492513 7.154022 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526741 2.528213 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900558 3.870909 2.495293 0.000000 16 C 3.166988 3.088384 1.393891 3.838014 4.492077 17 C 3.567040 3.638496 1.394847 3.628270 4.912623 18 C 3.672783 4.411545 5.890142 4.293266 2.217670 19 C 4.447798 4.387821 2.448942 4.861070 5.831814 20 C 4.744612 4.798038 2.438514 4.689404 6.168573 21 C 4.829756 2.528395 3.456390 6.032847 5.414014 22 C 3.915461 4.551044 6.181975 4.770540 2.436318 23 C 5.075500 5.073337 2.792496 5.193694 6.529359 24 C 4.941009 5.523373 7.021051 5.352712 3.585949 25 C 5.612392 3.475148 4.082731 6.531266 6.171751 26 C 6.160055 6.702851 8.326521 6.588506 4.722511 27 C 5.225854 5.710101 7.008863 5.442117 4.126436 28 C 7.353923 7.816484 9.424261 7.674060 5.972487 29 C 6.587238 6.980458 8.277338 6.709998 5.511130 30 C 7.538293 7.938144 9.403702 7.727676 6.302803 31 C 8.918999 9.261771 10.705433 9.041675 7.719908 32 H 1.093369 2.820459 2.635080 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184149 2.624528 34 H 2.746413 1.088995 2.863256 4.224675 3.072339 35 H 2.167545 4.191453 3.541562 1.090542 2.755584 36 H 2.171109 4.245532 2.704404 1.092563 3.447501 37 H 2.163677 4.706012 4.018098 1.092474 2.726292 38 H 3.224471 2.424241 2.713665 3.780693 3.754840 39 H 3.754622 3.880251 2.130405 3.633752 4.938841 40 H 5.160710 5.067995 3.424297 5.641646 6.474517 41 H 5.625667 5.706045 3.422494 5.392152 7.024242 42 H 4.987934 2.864163 3.752780 6.272067 5.569081 43 H 4.950315 5.421659 7.181540 5.813791 3.495956 44 H 6.467527 4.458257 4.880708 7.254568 7.021154 45 H 6.338579 6.920552 8.607325 6.861719 4.845979 46 H 4.582852 5.062950 6.147773 4.727619 3.726410 47 H 8.289254 8.742206 10.415541 8.629943 6.866068 48 H 7.054398 7.379989 8.513133 7.064538 6.144319 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630554 6.796690 0.000000 19 C 1.383864 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135553 2.424631 0.000000 21 C 3.512189 4.146606 6.838991 4.231634 4.779698 22 C 6.655550 7.280620 1.367525 8.010970 8.550799 23 C 2.364913 2.384077 8.635267 1.385968 1.384972 24 C 7.900539 7.769759 1.475712 9.254055 9.142600 25 C 4.684370 4.172356 7.311616 5.295835 4.835206 26 C 9.124102 9.134291 2.510022 10.489378 10.501540 27 C 8.073715 7.529180 2.484022 9.380178 8.907302 28 C 10.313384 10.123043 3.780482 11.671352 11.503156 29 C 9.392496 8.694710 3.763647 10.680739 10.061180 30 C 10.434971 9.928155 4.269691 11.759689 11.305389 31 C 11.782703 11.147530 5.704854 13.092403 12.514299 32 H 2.751632 3.851083 4.310076 3.981722 4.821308 33 H 4.138237 4.472326 3.619665 5.461281 5.724295 34 H 2.923697 4.160120 4.698724 4.202671 5.157709 35 H 4.564429 3.834087 4.110039 5.586308 4.990224 36 H 3.375768 3.006447 5.356514 4.162727 3.855257 37 H 4.557372 4.631744 4.321672 5.525822 5.585492 38 H 3.997458 2.872388 4.913054 5.045459 4.186741 39 H 3.350796 1.082977 6.587347 3.865984 2.145380 40 H 2.151582 3.865428 8.647420 1.082440 3.409951 41 H 3.839257 2.163306 8.902019 3.399864 1.083115 42 H 3.413424 4.633239 7.090498 4.059965 5.146722 43 H 7.572834 8.317688 2.212358 8.917992 9.575030 44 H 5.568841 4.711387 8.037547 6.063836 5.265432 45 H 9.262021 9.535372 2.740330 10.627909 10.875466 46 H 7.296766 6.558379 2.673252 8.561063 7.928141 47 H 11.252743 11.158050 4.654799 12.618368 12.535880 48 H 9.717831 8.765428 4.630818 10.952224 10.099581 21 22 23 24 25 21 C 0.000000 22 C 6.887795 0.000000 23 C 4.793423 8.844269 0.000000 24 C 7.842932 2.537898 9.783395 0.000000 25 C 2.091282 7.716034 5.337605 8.015692 0.000000 26 C 8.968560 3.031568 11.090633 1.400532 9.218881 27 C 7.911874 3.763496 9.721582 1.400280 7.722829 28 C 9.999015 4.411664 12.189173 2.421700 10.037883 29 C 9.059649 4.946486 10.951927 2.422018 8.678066 30 C 10.040995 5.207941 12.127679 2.794163 9.793603 31 C 11.272990 6.619147 13.399372 4.229348 10.874183 32 H 4.832712 4.221109 4.846575 5.693977 5.970455 33 H 3.238963 3.841538 6.110557 4.617374 3.884535 34 H 2.644533 4.519172 5.146467 5.957278 4.136237 35 H 6.343420 4.880604 5.735325 4.918550 6.513556 36 H 6.019890 5.791777 4.337551 6.413323 6.495711 37 H 6.910553 4.657032 5.955672 5.393442 7.551914 38 H 3.704686 5.656229 5.087373 5.588690 3.184524 39 H 4.595937 7.261563 3.369160 7.389739 4.182962 40 H 4.722130 8.516191 2.161387 9.973698 6.026390 41 H 5.584141 9.420602 2.144251 9.811950 5.309036 42 H 1.080325 6.935537 4.875533 8.213557 3.150641 43 H 7.626808 1.079885 9.814518 2.942682 8.520614 44 H 3.135540 8.553130 5.900917 8.605767 1.080410 45 H 9.184206 2.744557 11.344296 2.162200 9.659297 46 H 7.222141 4.025519 8.807302 2.146579 6.913954 47 H 10.899130 5.074816 13.184695 3.404354 11.000400 48 H 9.327063 5.884782 11.093177 3.404988 8.707549 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719986 3.720277 2.453950 2.454144 1.435185 32 H 6.803848 6.149320 8.073751 7.527788 8.391040 33 H 5.757463 4.828314 6.832107 6.066897 6.965464 34 H 7.023406 6.362576 8.230679 7.672659 8.517365 35 H 6.212393 4.762201 7.163746 5.942772 7.048769 36 H 7.669837 6.422991 8.738890 7.661670 8.736500 37 H 6.492543 5.654588 7.606974 6.901220 7.786384 38 H 6.948147 5.177841 7.789817 6.254179 7.489429 39 H 8.782776 6.971147 9.663775 8.044012 9.336541 40 H 11.151007 10.207388 12.381712 11.535207 12.558746 41 H 11.193695 9.449213 12.122552 10.524469 11.819377 42 H 9.270854 8.448508 10.383498 9.653898 10.558174 43 H 2.929459 4.299352 4.257896 5.300053 5.282898 44 H 9.812709 8.162367 10.524430 8.998502 10.153282 45 H 1.084260 3.402121 2.131748 3.872906 3.385107 46 H 3.392283 1.083460 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157632 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797726 0.000000 33 H 8.279849 3.311399 0.000000 34 H 9.881671 2.593486 1.778244 0.000000 35 H 8.298113 3.058454 4.283803 4.731120 0.000000 36 H 10.024197 2.492586 4.743926 4.530572 1.775881 37 H 9.105278 2.474357 4.898117 4.856633 1.774419 38 H 8.656438 4.034874 2.572680 3.479117 3.481544 39 H 10.486946 4.306999 4.508512 4.617259 3.520158 40 H 13.918173 4.511770 6.141411 4.678072 6.461824 41 H 12.964728 5.797307 6.571438 6.157519 5.546179 42 H 11.838409 4.756428 3.632056 2.540602 6.742307 43 H 6.622813 5.156436 4.671894 5.293414 5.938707 44 H 11.138689 6.907496 4.774805 5.187902 7.120420 45 H 4.583629 6.828231 6.012080 7.076255 6.644689 46 H 4.597356 5.589808 4.283383 5.827647 3.960587 47 H 2.675805 8.947596 7.746644 9.088673 8.163837 48 H 2.675812 8.059953 6.517692 8.175749 6.188054 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980078 4.815715 0.000000 39 H 3.152546 4.691468 2.393575 0.000000 40 H 4.970542 6.179390 6.022931 4.948346 0.000000 41 H 4.520233 6.286863 4.733688 2.493944 4.298061 42 H 6.245953 7.042916 4.522059 5.254049 4.318833 43 H 6.830358 5.623645 6.644713 8.319391 9.355939 44 H 7.183433 8.308055 3.708369 4.557554 6.825312 45 H 7.949771 6.655245 7.500069 9.294497 11.201771 46 H 5.631479 5.100106 4.219319 5.944292 9.440578 47 H 9.706831 8.492951 8.836066 10.724612 13.291468 48 H 7.932066 7.348904 6.309606 8.009276 11.863975 41 42 43 44 45 41 H 0.000000 42 H 6.041886 0.000000 43 H 10.463805 7.606585 0.000000 44 H 5.539619 4.166563 9.360694 0.000000 45 H 11.637216 9.364599 2.295237 10.334852 0.000000 46 H 8.426081 7.828023 4.765990 7.323415 4.294920 47 H 13.175572 11.237012 4.714662 11.497201 2.454833 48 H 10.460031 10.014882 6.315988 8.904779 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627178 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295005981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873836832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1453 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000003333 -0.000002364 2 9 0.000000389 -0.000002317 -0.000000225 3 9 -0.000000622 0.000001989 0.000000337 4 8 -0.000000458 0.000001746 0.000000504 5 7 -0.000000547 -0.000000678 0.000003397 6 7 -0.000000078 -0.000000631 -0.000001330 7 7 0.000000011 0.000000494 0.000003957 8 7 0.000000638 -0.000000890 0.000005581 9 7 -0.000000673 0.000001810 -0.000000431 10 6 0.000000032 0.000000048 0.000000483 11 6 0.000000080 -0.000000447 -0.000001946 12 6 0.000000388 -0.000001319 0.000001219 13 6 -0.000000178 0.000000661 0.000000335 14 6 -0.000000359 0.000001244 -0.000003051 15 6 0.000000274 -0.000001061 -0.000001890 16 6 0.000000718 -0.000000413 -0.000000021 17 6 -0.000000552 0.000002509 0.000000363 18 6 0.000000475 -0.000001235 -0.000001491 19 6 -0.000000749 -0.000000165 -0.000000554 20 6 -0.000000358 0.000002831 0.000000647 21 6 0.000000677 -0.000001952 0.000004321 22 6 0.000000616 -0.000003388 -0.000002318 23 6 0.000000263 0.000001532 0.000000962 24 6 0.000000161 -0.000000984 -0.000001631 25 6 0.000000092 0.000000659 0.000005520 26 6 0.000000147 -0.000001590 -0.000002261 27 6 -0.000000200 0.000000857 -0.000000698 28 6 -0.000000128 -0.000001096 -0.000002019 29 6 -0.000000157 0.000001523 -0.000000333 30 6 -0.000000148 0.000000600 -0.000000958 31 6 0.000000210 0.000001519 -0.000001013 32 1 0.000000153 -0.000001582 -0.000002026 33 1 0.000000341 -0.000001386 0.000001646 34 1 0.000000346 -0.000002524 0.000001084 35 1 -0.000000458 0.000002172 -0.000002674 36 1 -0.000000436 0.000001702 -0.000003095 37 1 -0.000000164 0.000000683 -0.000004494 38 1 -0.000000112 0.000001860 0.000001918 39 1 -0.000000598 0.000003344 0.000000817 40 1 0.000000348 -0.000001162 -0.000000109 41 1 -0.000000711 0.000004210 0.000001006 42 1 0.000000396 -0.000002805 0.000003763 43 1 0.000000748 -0.000004353 -0.000002398 44 1 -0.000000214 0.000001665 0.000006557 45 1 0.000000479 -0.000003162 -0.000002491 46 1 -0.000000316 0.000001696 -0.000000468 47 1 0.000000313 -0.000001852 -0.000002127 48 1 -0.000000501 0.000002975 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000122 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= 1.36D-12 DEPred=-5.72D-11 R=-2.38D-02 Trust test=-2.38D-02 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00325 0.00356 0.00534 0.00573 Eigenvalues --- 0.00804 0.00932 0.01175 0.01383 0.01498 Eigenvalues --- 0.01695 0.01843 0.01935 0.02098 0.02101 Eigenvalues --- 0.02148 0.02157 0.02172 0.02194 0.02200 Eigenvalues --- 0.02213 0.02216 0.02219 0.02225 0.02250 Eigenvalues --- 0.02259 0.02276 0.02288 0.02309 0.02465 Eigenvalues --- 0.02509 0.02630 0.02714 0.03143 0.03890 Eigenvalues --- 0.04928 0.05086 0.05310 0.05552 0.05611 Eigenvalues --- 0.05693 0.05993 0.06470 0.06544 0.06899 Eigenvalues --- 0.07616 0.08312 0.08419 0.09327 0.12480 Eigenvalues --- 0.14728 0.15103 0.15605 0.15939 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16039 0.16084 0.16174 0.16360 0.17162 Eigenvalues --- 0.17547 0.19376 0.19772 0.21952 0.22281 Eigenvalues --- 0.22792 0.23016 0.23359 0.23882 0.24021 Eigenvalues --- 0.24190 0.24725 0.24744 0.25000 0.25080 Eigenvalues --- 0.25276 0.25621 0.25890 0.26526 0.27374 Eigenvalues --- 0.28160 0.28935 0.29454 0.30518 0.31857 Eigenvalues --- 0.32505 0.32831 0.33586 0.34463 0.34518 Eigenvalues --- 0.34539 0.34597 0.34672 0.34862 0.35070 Eigenvalues --- 0.35416 0.35489 0.35523 0.35563 0.35651 Eigenvalues --- 0.35734 0.35759 0.36005 0.36071 0.36213 Eigenvalues --- 0.36395 0.40384 0.41259 0.42012 0.42688 Eigenvalues --- 0.43017 0.43521 0.44454 0.45714 0.46350 Eigenvalues --- 0.46515 0.46847 0.47451 0.47637 0.47840 Eigenvalues --- 0.47929 0.48939 0.49634 0.50217 0.51915 Eigenvalues --- 0.52690 0.53703 0.54805 0.56372 0.61048 Eigenvalues --- 0.64937 0.65559 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.70495201D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57324 0.42676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 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-3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.930543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701323 2.596189 2 9 0 -3.549691 -0.999818 1.766526 3 9 0 -6.991860 -0.956860 -1.398986 4 8 0 -0.814831 0.236491 -1.265643 5 7 0 -2.119188 2.019123 0.700695 6 7 0 1.555772 -1.052693 0.249861 7 7 0 -1.848933 2.725766 -0.421570 8 7 0 -3.658769 3.572140 0.623531 9 7 0 8.633151 0.990309 -1.670485 10 6 0 -1.514149 -0.222367 -0.134586 11 6 0 -0.878716 -1.580856 0.288812 12 6 0 -1.367182 0.817511 1.004029 13 6 0 -2.998762 -0.433020 -0.467693 14 6 0 -0.818945 -2.561850 -0.886574 15 6 0 0.489499 -1.408404 0.897811 16 6 0 -3.943045 -0.806087 0.487337 17 6 0 -3.470911 -0.247488 -1.767021 18 6 0 2.659023 -0.984272 1.074834 19 6 0 -5.286139 -0.988400 0.208156 20 6 0 -4.810069 -0.419791 -2.100280 21 6 0 -3.203787 2.529747 1.300539 22 6 0 2.417581 -1.300382 2.383232 23 6 0 -5.695397 -0.787344 -1.100656 24 6 0 3.954073 -0.573988 0.498433 25 6 0 -2.799272 3.644588 -0.421947 26 6 0 5.152256 -0.726531 1.207361 27 6 0 3.990511 -0.017071 -0.785818 28 6 0 6.357685 -0.323834 0.655597 29 6 0 5.190544 0.387126 -1.349151 30 6 0 6.379750 0.236117 -0.627252 31 6 0 7.625948 0.652934 -1.204324 32 1 0 -1.530207 -1.997647 1.061665 33 1 0 -0.313031 1.081600 1.107525 34 1 0 -1.735201 0.429366 1.952616 35 1 0 -0.160318 -2.178855 -1.666834 36 1 0 -1.815097 -2.714636 -1.308513 37 1 0 -0.436390 -3.527069 -0.546715 38 1 0 -1.012709 1.183299 -1.366092 39 1 0 -2.758103 0.033330 -2.532452 40 1 0 -5.983044 -1.274861 0.985293 41 1 0 -5.163971 -0.273331 -3.113413 42 1 0 -3.613137 2.120623 2.212762 43 1 0 3.102495 -1.307207 3.218096 44 1 0 -2.866901 4.390563 -1.200558 45 1 0 5.152765 -1.174120 2.194926 46 1 0 3.064230 0.097034 -1.336154 47 1 0 7.280688 -0.446733 1.210518 48 1 0 5.210206 0.819987 -2.342853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599890 4.266376 6.292658 0.000000 5 N 5.073722 3.506613 6.083425 2.957298 0.000000 6 N 2.560114 5.326239 8.705739 3.094916 4.810887 7 N 5.960631 4.643309 6.400528 2.824592 1.353463 8 N 7.159219 4.713930 5.975944 4.773208 2.188179 9 N 9.348040 12.813871 15.748210 9.486649 11.058651 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372485 2.392313 3.829917 12 C 3.663050 2.940651 6.368663 2.407092 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855133 14 C 3.920876 4.115320 6.398706 2.823902 5.019499 15 C 1.745048 4.151706 7.838998 3.014546 4.311849 16 C 5.234238 1.352251 3.588345 3.734384 3.369537 17 C 6.251300 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247144 9.962935 4.362999 5.656117 19 C 6.542569 2.333216 2.343797 4.864673 4.395152 20 C 7.400016 4.108183 2.353820 4.133914 4.586349 21 C 5.942852 3.576957 5.813205 4.189442 1.340487 22 C 1.715562 6.006580 10.146958 5.111238 5.867906 23 C 7.497681 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622065 11.115765 5.148912 6.606787 25 C 7.097814 5.188742 6.301247 4.032983 2.089253 26 C 4.705642 8.724175 12.422787 6.530642 7.789045 27 C 4.968939 8.020903 11.039549 4.835890 6.609404 28 C 6.079628 9.992358 13.521552 7.446484 8.794820 29 C 6.287201 9.382044 12.256416 6.007844 7.765144 30 C 6.759447 10.288416 13.446885 7.222849 8.784902 31 C 8.190485 11.681287 14.707469 8.451269 10.023136 32 H 2.775282 2.360256 6.080106 3.304466 4.075737 33 H 3.334518 3.904171 7.419209 2.568645 2.075250 34 H 3.346031 2.317233 6.386495 3.352831 2.059631 35 H 4.387967 4.966482 6.945141 2.534411 5.202441 36 H 4.787589 3.924956 5.467800 3.116331 5.151491 37 H 3.827553 4.629333 7.092709 3.850254 5.928582 38 H 5.212916 4.584274 6.350717 0.972466 2.488877 39 H 6.458437 4.491683 4.493319 2.328601 3.847703 40 H 6.948983 2.570443 2.608375 5.836207 5.085342 41 H 8.352834 5.191097 2.597624 4.752809 5.391982 42 H 5.822923 3.152824 5.825065 4.845593 2.128035 43 H 2.452447 6.815653 11.105682 6.150802 6.683394 44 H 8.043870 6.190798 6.756447 4.633739 3.130106 45 H 4.439304 8.714737 12.667096 7.041134 8.081511 46 H 4.898188 7.387398 10.111359 3.882207 5.891604 47 H 6.780266 10.858736 14.518104 8.493268 9.731291 48 H 7.108249 9.845531 12.366830 6.148327 8.026278 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979982 2.254793 0.000000 9 N 7.612547 10.697929 12.767915 0.000000 10 C 3.203382 2.980928 4.424073 10.334276 0.000000 11 C 2.491426 4.471349 5.864649 10.046160 1.558375 12 C 3.551070 2.430197 3.603350 10.353239 1.548997 13 C 4.652167 3.361869 4.203295 11.780236 1.536037 14 C 3.034522 5.407031 6.926099 10.127905 2.553816 15 C 1.297424 4.929543 6.487617 8.869556 2.546985 16 C 5.509464 4.205401 4.389559 12.885803 2.574306 17 C 5.475738 3.644350 4.509943 12.167570 2.548410 18 C 1.379284 6.027046 7.802504 6.864834 4.411186 19 C 6.842340 5.099605 4.859979 14.184189 3.864219 20 C 6.815252 4.634751 4.967912 13.523803 3.842657 21 C 6.049066 2.199935 1.323606 12.300811 3.533921 22 C 2.314160 6.502302 7.984989 7.766156 4.791662 23 C 7.380634 5.253416 5.111338 14.449638 4.328432 24 C 2.458210 6.738670 8.669567 5.389341 5.515959 25 C 6.440666 1.321884 1.355362 11.802726 4.085029 26 C 3.736025 7.974235 9.821079 4.831787 6.818794 27 C 2.841319 6.461806 8.566223 4.832345 5.546848 28 C 4.873831 8.820938 10.747511 3.509327 7.912045 29 C 4.223918 7.475552 9.609689 3.509790 6.841019 30 C 5.069628 8.599528 10.652013 2.595179 7.922535 31 C 6.470769 9.730505 11.798630 1.159993 9.244018 32 H 3.327947 4.961069 5.978734 10.940126 2.140769 33 H 2.963649 2.720370 4.198929 9.368022 2.164683 34 H 3.990786 3.305019 3.917093 10.997465 2.197734 35 H 2.808367 5.334549 7.110477 9.347122 2.829927 36 H 4.068581 5.512331 6.830481 11.091597 2.771296 37 H 3.275024 6.411621 7.883652 10.194416 3.500352 38 H 3.769357 1.992636 4.082499 9.652591 1.934927 39 H 5.246925 3.540003 4.826448 11.463832 2.713404 40 H 7.577860 5.922428 5.387629 15.027218 4.725769 41 H 7.554732 5.218245 5.569383 13.929803 4.711392 42 H 6.374993 3.227743 2.152822 12.896852 3.924971 43 H 3.356717 7.350421 8.732382 7.730780 5.807818 44 H 7.161898 2.101101 2.150388 12.001406 4.923957 45 H 4.091012 8.430833 10.131110 5.633759 7.126022 46 H 2.472400 5.646757 7.817636 5.650009 4.744189 47 H 5.836498 9.801961 11.669088 3.492051 8.899932 48 H 4.856334 7.560077 9.748461 3.492512 7.154012 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838012 4.492073 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672784 4.411549 5.890144 4.293267 2.217670 19 C 4.447796 4.387819 2.448942 4.861070 5.831811 20 C 4.744614 4.798033 2.438513 4.689410 6.168575 21 C 4.829763 2.528396 3.456396 6.032852 5.414018 22 C 3.915461 4.551056 6.181979 4.770538 2.436318 23 C 5.075500 5.073332 2.792495 5.193696 6.529358 24 C 4.941010 5.523374 7.021053 5.352714 3.585949 25 C 5.612395 3.475148 4.082742 6.531267 6.171751 26 C 6.160051 6.702871 8.326526 6.588490 4.722507 27 C 5.225861 5.710075 7.008862 5.442143 4.126439 28 C 7.353920 7.816499 9.424266 7.674049 5.972484 29 C 6.587244 6.980434 8.277338 6.710022 5.511133 30 C 7.538295 7.938140 9.403706 7.727683 6.302803 31 C 8.919001 9.261766 10.705437 9.041683 7.719909 32 H 1.093369 2.820463 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184149 2.624529 34 H 2.746416 1.088995 2.863249 4.224677 3.072344 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424237 2.713672 3.780690 3.754838 39 H 3.754627 3.880245 2.130405 3.633759 4.938848 40 H 5.160706 5.067992 3.424296 5.641643 6.474511 41 H 5.625671 5.706039 3.422494 5.392159 7.024246 42 H 4.987945 2.864166 3.752785 6.272077 5.569089 43 H 4.950316 5.421673 7.181544 5.813789 3.495956 44 H 6.467530 4.458257 4.880720 7.254567 7.021153 45 H 6.338570 6.920588 8.607331 6.861688 4.845972 46 H 4.582865 5.062900 6.147767 4.727667 3.726417 47 H 8.289249 8.742231 10.415549 8.629923 6.866065 48 H 7.054408 7.379950 8.513131 7.064576 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512205 4.146603 6.838993 4.231649 4.779695 22 C 6.655547 7.280627 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769767 1.475712 9.254055 9.142608 25 C 4.684391 4.172359 7.311613 5.295859 4.835212 26 C 9.124103 9.134300 2.510021 10.489379 10.501547 27 C 8.073709 7.529187 2.484021 9.380176 8.907311 28 C 10.313385 10.123053 3.780481 11.671354 11.503164 29 C 9.392491 8.694719 3.763646 10.680738 10.061191 30 C 10.434970 9.928165 4.269691 11.759691 11.305400 31 C 11.782702 11.147541 5.704854 13.092406 12.514312 32 H 2.751627 3.851084 4.310075 3.981718 4.821308 33 H 4.138235 4.472325 3.619668 5.461279 5.724293 34 H 2.923690 4.160111 4.698731 4.202661 5.157697 35 H 4.564425 3.834090 4.110043 5.586306 4.990227 36 H 3.375766 3.006455 5.356516 4.162728 3.855264 37 H 4.557371 4.631751 4.321669 5.525824 5.585499 38 H 3.997464 2.872395 4.913054 5.045468 4.186750 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413438 4.633233 7.090504 4.059976 5.146715 43 H 7.572833 8.317696 2.212357 8.917990 9.575035 44 H 5.568863 4.711393 8.037543 6.063863 5.265444 45 H 9.262023 9.535379 2.740328 10.627910 10.875470 46 H 7.296755 6.558384 2.673253 8.561058 7.928150 47 H 11.252746 11.158060 4.654798 12.618370 12.535888 48 H 9.717823 8.765436 4.630818 10.952222 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793428 8.844269 0.000000 24 C 7.842928 2.537897 9.783398 0.000000 25 C 2.091282 7.716043 5.337621 8.015682 0.000000 26 C 8.968583 3.031571 11.090636 1.400532 9.218900 27 C 7.911832 3.763491 9.721587 1.400280 7.722778 28 C 9.999031 4.411665 12.189178 2.421699 10.037895 29 C 9.059607 4.946482 10.951933 2.422017 8.678014 30 C 10.040981 5.207939 12.127685 2.794163 9.793583 31 C 11.272974 6.619146 13.399380 4.229348 10.874159 32 H 4.832725 4.221108 4.846573 5.693976 5.970464 33 H 3.238959 3.841550 6.110554 4.617374 3.884532 34 H 2.644533 4.519187 5.146456 5.957282 4.136237 35 H 6.343418 4.880605 5.735326 4.918556 6.513549 36 H 6.019898 5.791775 4.337555 6.413327 6.495716 37 H 6.910561 4.657024 5.955677 5.393440 7.551916 38 H 3.704682 5.656234 5.087382 5.588688 3.184519 39 H 4.595927 7.261572 3.369160 7.389750 4.182954 40 H 4.722149 8.516184 2.161388 9.973693 6.026417 41 H 5.584133 9.420609 2.144251 9.811960 5.309038 42 H 1.080325 6.935553 4.875532 8.213557 3.150641 43 H 7.626824 1.079885 9.814518 2.942679 8.520625 44 H 3.135540 8.553137 5.900939 8.605755 1.080410 45 H 9.184254 2.744564 11.344297 2.162200 9.659341 46 H 7.222069 4.025513 8.807306 2.146580 6.913868 47 H 10.899163 5.074818 13.184700 3.404353 11.000429 48 H 9.326997 5.884776 11.093184 3.404988 8.707468 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803843 6.149325 8.073746 7.527793 8.391041 33 H 5.757488 4.828281 6.832125 6.066868 6.965458 34 H 7.023429 6.362554 8.230697 7.672639 8.517364 35 H 6.212381 4.762234 7.163739 5.942802 7.048781 36 H 7.669824 6.423017 8.738881 7.661696 8.736509 37 H 6.492516 5.654618 7.606952 6.901247 7.786387 38 H 6.948158 5.177819 7.789825 6.254160 7.489425 39 H 8.782788 6.971159 9.663789 8.044026 9.336555 40 H 11.151003 10.207382 12.381710 11.535202 12.558743 41 H 11.193705 9.449228 12.122564 10.524486 11.819392 42 H 9.270881 8.448472 10.383517 9.653861 10.558165 43 H 2.929464 4.299343 4.257897 5.300043 5.282893 44 H 9.812726 8.162312 10.524440 8.998444 10.153258 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279843 3.311401 0.000000 34 H 9.881668 2.593493 1.778245 0.000000 35 H 8.298125 3.058454 4.283801 4.731120 0.000000 36 H 10.024207 2.492585 4.743928 4.530573 1.775881 37 H 9.105283 2.474359 4.898117 4.856639 1.774419 38 H 8.656434 4.034875 2.572678 3.479114 3.481536 39 H 10.486961 4.307002 4.508511 4.617251 3.520163 40 H 13.918171 4.511763 6.141408 4.678063 6.461820 41 H 12.964746 5.797308 6.571436 6.157508 5.546185 42 H 11.838397 4.756445 3.632055 2.540605 6.742310 43 H 6.622808 5.156436 4.671908 5.293432 5.938708 44 H 11.138661 6.907505 4.774802 5.187902 7.120411 45 H 4.583630 6.828220 6.012124 7.076295 6.644662 46 H 4.597356 5.589818 4.283319 5.827605 3.960647 47 H 2.675805 8.947590 7.746675 9.088702 8.163820 48 H 2.675811 8.059961 6.517645 8.175715 6.188100 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152556 4.691475 2.393580 0.000000 40 H 4.970541 6.179390 6.022939 4.948347 0.000000 41 H 4.520243 6.286873 4.733697 2.493945 4.298062 42 H 6.245963 7.042930 4.522057 5.254039 4.318848 43 H 6.830356 5.623637 6.644719 8.319402 9.355932 44 H 7.183439 8.308055 3.708365 4.557549 6.825343 45 H 7.949741 6.655195 7.500089 9.294507 11.201767 46 H 5.631526 5.100164 4.219276 5.944303 9.440570 47 H 9.706813 8.492916 8.836082 10.724626 13.291467 48 H 7.932106 7.348949 6.309574 8.009290 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041874 0.000000 43 H 10.463812 7.606604 0.000000 44 H 5.539625 4.166563 9.360704 0.000000 45 H 11.637222 9.364651 2.295255 10.334894 0.000000 46 H 8.426097 7.827959 4.765979 7.323325 4.294920 47 H 13.175583 11.237047 4.714667 11.497229 2.454833 48 H 10.460051 10.014823 6.315976 8.904690 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289968615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868799885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2811 2631. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3094 1657. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 -0.000003443 -0.000002267 2 9 0.000000397 -0.000002262 -0.000000387 3 9 -0.000000314 0.000002004 0.000000479 4 8 -0.000000258 0.000001649 0.000000641 5 7 0.000000216 -0.000000885 0.000003251 6 7 0.000000144 -0.000000370 -0.000001656 7 7 -0.000000057 0.000000590 0.000004159 8 7 0.000000254 -0.000000759 0.000005660 9 7 -0.000000297 0.000001942 -0.000000584 10 6 -0.000000026 0.000000189 0.000000123 11 6 0.000000013 -0.000000430 -0.000001798 12 6 0.000000252 -0.000001284 0.000001548 13 6 -0.000000111 0.000000682 0.000000233 14 6 -0.000000270 0.000001183 -0.000003069 15 6 0.000000080 -0.000001274 -0.000001805 16 6 0.000000053 -0.000000571 -0.000000003 17 6 -0.000000389 0.000002386 0.000000606 18 6 0.000000289 -0.000001536 -0.000001763 19 6 0.000000072 -0.000000158 0.000000062 20 6 -0.000000504 0.000002860 0.000000687 21 6 0.000000372 -0.000001676 0.000004203 22 6 0.000000504 -0.000003227 -0.000002223 23 6 -0.000000295 0.000001580 0.000000326 24 6 0.000000055 -0.000000794 -0.000001567 25 6 0.000000053 0.000000609 0.000005512 26 6 0.000000241 -0.000001786 -0.000002042 27 6 -0.000000167 0.000000886 -0.000000761 28 6 0.000000176 -0.000001074 -0.000001783 29 6 -0.000000313 0.000001606 -0.000000572 30 6 -0.000000107 0.000000618 -0.000001026 31 6 -0.000000322 0.000001318 -0.000000752 32 1 0.000000196 -0.000001404 -0.000002158 33 1 0.000000318 -0.000001490 0.000001619 34 1 0.000000467 -0.000002569 0.000001094 35 1 -0.000000431 0.000002167 -0.000002723 36 1 -0.000000364 0.000001741 -0.000003038 37 1 -0.000000211 0.000000703 -0.000004424 38 1 -0.000000283 0.000001787 0.000001899 39 1 -0.000000579 0.000003377 0.000000785 40 1 0.000000196 -0.000001165 -0.000000188 41 1 -0.000000710 0.000004208 0.000000951 42 1 0.000000576 -0.000002861 0.000003737 43 1 0.000000701 -0.000004352 -0.000002322 44 1 -0.000000148 0.000001627 0.000006561 45 1 0.000000484 -0.000003062 -0.000002612 46 1 -0.000000291 0.000001640 -0.000000462 47 1 0.000000268 -0.000001822 -0.000002149 48 1 -0.000000501 0.000002903 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000016 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= -2.09D-11 DEPred=-3.93D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00325 0.00345 0.00554 0.00570 Eigenvalues --- 0.00807 0.00924 0.01209 0.01381 0.01492 Eigenvalues --- 0.01694 0.01844 0.01935 0.02095 0.02101 Eigenvalues --- 0.02151 0.02159 0.02177 0.02192 0.02200 Eigenvalues --- 0.02213 0.02216 0.02219 0.02223 0.02250 Eigenvalues --- 0.02259 0.02276 0.02288 0.02310 0.02471 Eigenvalues --- 0.02511 0.02616 0.02711 0.03142 0.03891 Eigenvalues --- 0.04932 0.05113 0.05312 0.05554 0.05612 Eigenvalues --- 0.05694 0.05974 0.06446 0.06544 0.06934 Eigenvalues --- 0.07612 0.08307 0.08418 0.09321 0.12494 Eigenvalues --- 0.14652 0.15256 0.15656 0.15937 0.15999 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16015 Eigenvalues --- 0.16041 0.16082 0.16183 0.16374 0.17173 Eigenvalues --- 0.17546 0.19387 0.20033 0.21956 0.22261 Eigenvalues --- 0.22777 0.22953 0.23345 0.23899 0.24077 Eigenvalues --- 0.24181 0.24726 0.24777 0.25007 0.25142 Eigenvalues --- 0.25291 0.25645 0.25869 0.26528 0.27344 Eigenvalues --- 0.28168 0.28937 0.29481 0.30579 0.31859 Eigenvalues --- 0.32478 0.32918 0.33701 0.34511 0.34534 Eigenvalues --- 0.34548 0.34609 0.34691 0.34870 0.35057 Eigenvalues --- 0.35447 0.35489 0.35527 0.35563 0.35647 Eigenvalues --- 0.35732 0.35755 0.36010 0.36069 0.36212 Eigenvalues --- 0.36430 0.40395 0.41340 0.42012 0.42690 Eigenvalues --- 0.43040 0.43536 0.44319 0.45744 0.46366 Eigenvalues --- 0.46541 0.46847 0.47489 0.47645 0.47847 Eigenvalues --- 0.47937 0.48923 0.49608 0.50138 0.51975 Eigenvalues --- 0.52681 0.53695 0.54826 0.56381 0.61135 Eigenvalues --- 0.64989 0.65798 1.28880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.35041401D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70224801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.248456D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701319 2.596190 2 9 0 -3.549690 -0.999817 1.766526 3 9 0 -6.991860 -0.956862 -1.398984 4 8 0 -0.814831 0.236492 -1.265643 5 7 0 -2.119190 2.019123 0.700695 6 7 0 1.555773 -1.052692 0.249861 7 7 0 -1.848934 2.725767 -0.421570 8 7 0 -3.658773 3.572138 0.623527 9 7 0 8.633153 0.990305 -1.670485 10 6 0 -1.514149 -0.222366 -0.134586 11 6 0 -0.878715 -1.580855 0.288812 12 6 0 -1.367183 0.817512 1.004030 13 6 0 -2.998762 -0.433020 -0.467693 14 6 0 -0.818944 -2.561848 -0.886575 15 6 0 0.489499 -1.408403 0.897811 16 6 0 -3.943045 -0.806087 0.487338 17 6 0 -3.470911 -0.247488 -1.767021 18 6 0 2.659023 -0.984271 1.074835 19 6 0 -5.286139 -0.988401 0.208157 20 6 0 -4.810069 -0.419792 -2.100279 21 6 0 -3.203791 2.529746 1.300536 22 6 0 2.417581 -1.300379 2.383232 23 6 0 -5.695397 -0.787345 -1.100655 24 6 0 3.954074 -0.573988 0.498434 25 6 0 -2.799274 3.644588 -0.421949 26 6 0 5.152257 -0.726536 1.207359 27 6 0 3.990511 -0.017066 -0.785816 28 6 0 6.357687 -0.323840 0.655595 29 6 0 5.190544 0.387130 -1.349149 30 6 0 6.379751 0.236116 -0.627252 31 6 0 7.625950 0.652931 -1.204324 32 1 0 -1.530207 -1.997646 1.061665 33 1 0 -0.313032 1.081601 1.107525 34 1 0 -1.735202 0.429367 1.952616 35 1 0 -0.160317 -2.178853 -1.666834 36 1 0 -1.815096 -2.714635 -1.308513 37 1 0 -0.436388 -3.527067 -0.546716 38 1 0 -1.012709 1.183300 -1.366092 39 1 0 -2.758103 0.033330 -2.532451 40 1 0 -5.983043 -1.274862 0.985294 41 1 0 -5.163972 -0.273333 -3.113413 42 1 0 -3.613142 2.120620 2.212759 43 1 0 3.102495 -1.307203 3.218097 44 1 0 -2.866903 4.390562 -1.200559 45 1 0 5.152766 -1.174129 2.194923 46 1 0 3.064230 0.097043 -1.336150 47 1 0 7.280689 -0.446743 1.210515 48 1 0 5.210206 0.819994 -2.342850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599889 4.266376 6.292658 0.000000 5 N 5.073720 3.506613 6.083424 2.957298 0.000000 6 N 2.560114 5.326239 8.705739 3.094917 4.810888 7 N 5.960629 4.643309 6.400530 2.824592 1.353463 8 N 7.159218 4.713929 5.975940 4.773207 2.188179 9 N 9.348040 12.813871 15.748212 9.486650 11.058654 10 C 3.851059 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372484 2.392313 3.829917 12 C 3.663049 2.940651 6.368663 2.407092 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855133 14 C 3.920877 4.115320 6.398705 2.823901 5.019498 15 C 1.745048 4.151706 7.838998 3.014546 4.311849 16 C 5.234237 1.352251 3.588345 3.734384 3.369537 17 C 6.251300 3.613608 3.610504 2.745975 3.613073 18 C 2.534346 6.247144 9.962935 4.362999 5.656119 19 C 6.542568 2.333216 2.343797 4.864673 4.395152 20 C 7.400015 4.108183 2.353820 4.133914 4.586349 21 C 5.942851 3.576955 5.813202 4.189441 1.340487 22 C 1.715562 6.006579 10.146957 5.111238 5.867906 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622065 11.115766 5.148913 6.606789 25 C 7.097813 5.188742 6.301247 4.032983 2.089253 26 C 4.705642 8.724176 12.422787 6.530644 7.789049 27 C 4.968938 8.020903 11.039550 4.835891 6.609404 28 C 6.079628 9.992359 13.521553 7.446485 8.794825 29 C 6.287201 9.382044 12.256417 6.007845 7.765145 30 C 6.759447 10.288417 13.446886 7.222850 8.784905 31 C 8.190485 11.681287 14.707470 8.451270 10.023140 32 H 2.775282 2.360256 6.080105 3.304466 4.075737 33 H 3.334516 3.904170 7.419209 2.568645 2.075251 34 H 3.346029 2.317233 6.386494 3.352831 2.059631 35 H 4.387968 4.966482 6.945141 2.534410 5.202440 36 H 4.787590 3.924957 5.467800 3.116331 5.151491 37 H 3.827554 4.629334 7.092709 3.850253 5.928582 38 H 5.212915 4.584274 6.350717 0.972466 2.488877 39 H 6.458436 4.491683 4.493319 2.328601 3.847703 40 H 6.948982 2.570443 2.608375 5.836207 5.085341 41 H 8.352833 5.191097 2.597624 4.752809 5.391982 42 H 5.822922 3.152821 5.825060 4.845592 2.128035 43 H 2.452447 6.815652 11.105682 6.150801 6.683393 44 H 8.043868 6.190799 6.756448 4.633739 3.130106 45 H 4.439305 8.714738 12.667095 7.041135 8.081517 46 H 4.898188 7.387398 10.111360 3.882207 5.891601 47 H 6.780266 10.858737 14.518105 8.493269 9.731297 48 H 7.108248 9.845531 12.366831 6.148328 8.026277 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.979983 2.254793 0.000000 9 N 7.612547 10.697932 12.767920 0.000000 10 C 3.203382 2.980928 4.424072 10.334277 0.000000 11 C 2.491426 4.471349 5.864648 10.046160 1.558375 12 C 3.551071 2.430197 3.603350 10.353241 1.548997 13 C 4.652167 3.361870 4.203293 11.780237 1.536037 14 C 3.034521 5.407031 6.926098 10.127904 2.553815 15 C 1.297424 4.929543 6.487617 8.869556 2.546985 16 C 5.509465 4.205402 4.389557 12.885804 2.574306 17 C 5.475739 3.644351 4.509940 12.167572 2.548410 18 C 1.379284 6.027046 7.802505 6.864834 4.411186 19 C 6.842341 5.099606 4.859977 14.184190 3.864219 20 C 6.815252 4.634752 4.967908 13.523805 3.842657 21 C 6.049068 2.199935 1.323606 12.300816 3.533920 22 C 2.314159 6.502301 7.984990 7.766156 4.791661 23 C 7.380634 5.253417 5.111335 14.449639 4.328432 24 C 2.458210 6.738671 8.669570 5.389341 5.515960 25 C 6.440667 1.321884 1.355362 11.802730 4.085028 26 C 3.736024 7.974239 9.821085 4.831787 6.818795 27 C 2.841320 6.461805 8.566223 4.832345 5.546848 28 C 4.873830 8.820942 10.747518 3.509326 7.912046 29 C 4.223918 7.475552 9.609690 3.509791 6.841020 30 C 5.069627 8.599531 10.652017 2.595179 7.922536 31 C 6.470769 9.730508 11.798635 1.159993 9.244019 32 H 3.327947 4.961069 5.978734 10.940126 2.140769 33 H 2.963651 2.720370 4.198930 9.368025 2.164683 34 H 3.990787 3.305019 3.917093 10.997467 2.197734 35 H 2.808367 5.334549 7.110475 9.347121 2.829927 36 H 4.068580 5.512331 6.830479 11.091596 2.771296 37 H 3.275023 6.411621 7.883650 10.194414 3.500352 38 H 3.769358 1.992636 4.082498 9.652593 1.934927 39 H 5.246926 3.540004 4.826445 11.463834 2.713404 40 H 7.577860 5.922429 5.387626 15.027219 4.725769 41 H 7.554732 5.218246 5.569380 13.929805 4.711392 42 H 6.374995 3.227743 2.152822 12.896857 3.924970 43 H 3.356717 7.350419 8.732382 7.730779 5.807818 44 H 7.161899 2.101101 2.150388 12.001410 4.923957 45 H 4.091011 8.430838 10.131118 5.633759 7.126024 46 H 2.472401 5.646753 7.817633 5.650009 4.744189 47 H 5.836497 9.801966 11.669096 3.492051 8.899934 48 H 4.856335 7.560076 9.748461 3.492512 7.154013 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838012 4.492073 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672784 4.411550 5.890144 4.293266 2.217670 19 C 4.447796 4.387818 2.448942 4.861070 5.831811 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829762 2.528396 3.456393 6.032850 5.414018 22 C 3.915461 4.551055 6.181978 4.770538 2.436318 23 C 5.075500 5.073332 2.792495 5.193696 6.529358 24 C 4.941010 5.523375 7.021054 5.352713 3.585949 25 C 5.612395 3.475148 4.082741 6.531266 6.171750 26 C 6.160050 6.702874 8.326527 6.588488 4.722507 27 C 5.225861 5.710075 7.008862 5.442144 4.126439 28 C 7.353919 7.816502 9.424267 7.674047 5.972484 29 C 6.587245 6.980434 8.277339 6.710022 5.511133 30 C 7.538295 7.938142 9.403707 7.727682 6.302803 31 C 8.919001 9.261768 10.705438 9.041682 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184149 2.624529 34 H 2.746417 1.088995 2.863248 4.224677 3.072345 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713672 3.780690 3.754838 39 H 3.754626 3.880245 2.130405 3.633758 4.938848 40 H 5.160705 5.067992 3.424296 5.641644 6.474511 41 H 5.625670 5.706039 3.422494 5.392159 7.024246 42 H 4.987944 2.864166 3.752781 6.272075 5.569089 43 H 4.950316 5.421672 7.181543 5.813789 3.495956 44 H 6.467530 4.458257 4.880720 7.254567 7.021153 45 H 6.338568 6.920592 8.607332 6.861684 4.845971 46 H 4.582866 5.062898 6.147768 4.727670 3.726417 47 H 8.289248 8.742235 10.415550 8.629920 6.866064 48 H 7.054409 7.379950 8.513132 7.064577 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512203 4.146600 6.838994 4.231646 4.779691 22 C 6.655547 7.280626 1.367524 8.010966 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769768 1.475712 9.254055 9.142608 25 C 4.684391 4.172358 7.311614 5.295858 4.835212 26 C 9.124104 9.134301 2.510020 10.489379 10.501547 27 C 8.073709 7.529188 2.484021 9.380176 8.907312 28 C 10.313386 10.123054 3.780481 11.671354 11.503165 29 C 9.392491 8.694721 3.763646 10.680739 10.061192 30 C 10.434971 9.928167 4.269691 11.759691 11.305401 31 C 11.782703 11.147543 5.704853 13.092407 12.514313 32 H 2.751627 3.851084 4.310076 3.981718 4.821308 33 H 4.138235 4.472325 3.619670 5.461279 5.724293 34 H 2.923689 4.160111 4.698732 4.202661 5.157697 35 H 4.564425 3.834090 4.110043 5.586307 4.990227 36 H 3.375767 3.006454 5.356515 4.162729 3.855264 37 H 4.557372 4.631750 4.321668 5.525824 5.585499 38 H 3.997465 2.872395 4.913054 5.045468 4.186750 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413434 4.633229 7.090506 4.059971 5.146710 43 H 7.572832 8.317695 2.212357 8.917990 9.575034 44 H 5.568863 4.711392 8.037544 6.063863 5.265444 45 H 9.262023 9.535380 2.740327 10.627910 10.875470 46 H 7.296756 6.558385 2.673253 8.561059 7.928152 47 H 11.252747 11.158062 4.654798 12.618371 12.535889 48 H 9.717824 8.765438 4.630818 10.952223 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793424 8.844268 0.000000 24 C 7.842930 2.537897 9.783399 0.000000 25 C 2.091282 7.716042 5.337621 8.015684 0.000000 26 C 8.968589 3.031571 11.090636 1.400532 9.218905 27 C 7.911833 3.763491 9.721587 1.400280 7.722777 28 C 9.999037 4.411665 12.189178 2.421699 10.037900 29 C 9.059608 4.946481 10.951934 2.422017 8.678014 30 C 10.040985 5.207938 12.127686 2.794163 9.793586 31 C 11.272979 6.619145 13.399381 4.229348 10.874163 32 H 4.832724 4.221108 4.846572 5.693976 5.970464 33 H 3.238960 3.841550 6.110554 4.617376 3.884532 34 H 2.644533 4.519187 5.146455 5.957283 4.136237 35 H 6.343416 4.880606 5.735326 4.918555 6.513547 36 H 6.019896 5.791775 4.337555 6.413326 6.495715 37 H 6.910560 4.657024 5.955677 5.393438 7.551915 38 H 3.704681 5.656234 5.087382 5.588689 3.184519 39 H 4.595925 7.261572 3.369160 7.389751 4.182953 40 H 4.722146 8.516183 2.161388 9.973693 6.026417 41 H 5.584130 9.420609 2.144251 9.811961 5.309037 42 H 1.080325 6.935555 4.875527 8.213561 3.150641 43 H 7.626824 1.079885 9.814518 2.942679 8.520624 44 H 3.135540 8.553136 5.900940 8.605757 1.080410 45 H 9.184261 2.744565 11.344297 2.162200 9.659347 46 H 7.222066 4.025512 8.807307 2.146580 6.913864 47 H 10.899170 5.074818 13.184701 3.404353 11.000436 48 H 9.326997 5.884776 11.093186 3.404988 8.707466 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149325 8.073746 7.527793 8.391041 33 H 5.757492 4.828280 6.832129 6.066868 6.965461 34 H 7.023432 6.362554 8.230700 7.672639 8.517366 35 H 6.212379 4.762235 7.163736 5.942803 7.048780 36 H 7.669821 6.423018 8.738879 7.661697 8.736508 37 H 6.492512 5.654619 7.606949 6.901247 7.786385 38 H 6.948160 5.177819 7.789828 6.254161 7.489427 39 H 8.782789 6.971160 9.663790 8.044027 9.336557 40 H 11.151003 10.207383 12.381710 11.535202 12.558744 41 H 11.193705 9.449229 12.122565 10.524487 11.819394 42 H 9.270887 8.448473 10.383524 9.653863 10.558169 43 H 2.929465 4.299342 4.257897 5.300042 5.282892 44 H 9.812731 8.162311 10.524445 8.998444 10.153261 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279845 3.311402 0.000000 34 H 9.881670 2.593493 1.778245 0.000000 35 H 8.298124 3.058454 4.283801 4.731120 0.000000 36 H 10.024206 2.492585 4.743928 4.530574 1.775881 37 H 9.105280 2.474359 4.898117 4.856639 1.774419 38 H 8.656436 4.034875 2.572678 3.479114 3.481536 39 H 10.486963 4.307002 4.508512 4.617251 3.520162 40 H 13.918172 4.511763 6.141407 4.678062 6.461821 41 H 12.964747 5.797308 6.571437 6.157507 5.546184 42 H 11.838402 4.756444 3.632056 2.540605 6.742308 43 H 6.622807 5.156436 4.671907 5.293432 5.938709 44 H 11.138665 6.907505 4.774802 5.187903 7.120410 45 H 4.583630 6.828219 6.012129 7.076299 6.644658 46 H 4.597356 5.589819 4.283316 5.827604 3.960650 47 H 2.675805 8.947589 7.746680 9.088706 8.163817 48 H 2.675811 8.059962 6.517644 8.175715 6.188101 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815711 0.000000 39 H 3.152555 4.691475 2.393580 0.000000 40 H 4.970541 6.179390 6.022939 4.948347 0.000000 41 H 4.520242 6.286872 4.733697 2.493945 4.298062 42 H 6.245961 7.042928 4.522056 5.254036 4.318843 43 H 6.830356 5.623638 6.644719 8.319401 9.355931 44 H 7.183438 8.308054 3.708365 4.557548 6.825344 45 H 7.949737 6.655189 7.500092 9.294508 11.201767 46 H 5.631529 5.100167 4.219275 5.944304 9.440570 47 H 9.706810 8.492912 8.836085 10.724627 13.291467 48 H 7.932108 7.348950 6.309574 8.009291 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041870 0.000000 43 H 10.463812 7.606606 0.000000 44 H 5.539626 4.166563 9.360702 0.000000 45 H 11.637222 9.364658 2.295257 10.334900 0.000000 46 H 8.426098 7.827957 4.765977 7.323320 4.294920 47 H 13.175584 11.237055 4.714668 11.497236 2.454834 48 H 10.460053 10.014823 6.315975 8.904688 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290439472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869270673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000003503 -0.000002297 2 9 0.000000374 -0.000002251 -0.000000389 3 9 -0.000000335 0.000002009 0.000000467 4 8 -0.000000267 0.000001666 0.000000651 5 7 0.000000209 -0.000000900 0.000003231 6 7 0.000000058 -0.000000428 -0.000001650 7 7 -0.000000048 0.000000527 0.000004143 8 7 0.000000269 -0.000000702 0.000005710 9 7 -0.000000320 0.000001948 -0.000000581 10 6 -0.000000039 0.000000183 0.000000149 11 6 0.000000028 -0.000000393 -0.000001789 12 6 0.000000249 -0.000001296 0.000001507 13 6 -0.000000140 0.000000660 0.000000246 14 6 -0.000000263 0.000001164 -0.000003074 15 6 0.000000133 -0.000001199 -0.000001826 16 6 0.000000119 -0.000000574 -0.000000046 17 6 -0.000000391 0.000002390 0.000000613 18 6 0.000000234 -0.000001505 -0.000001761 19 6 0.000000050 -0.000000156 0.000000048 20 6 -0.000000475 0.000002869 0.000000665 21 6 0.000000431 -0.000001672 0.000004196 22 6 0.000000516 -0.000003237 -0.000002167 23 6 -0.000000296 0.000001569 0.000000377 24 6 0.000000088 -0.000000802 -0.000001556 25 6 0.000000005 0.000000589 0.000005528 26 6 0.000000266 -0.000001734 -0.000002017 27 6 -0.000000156 0.000000863 -0.000000841 28 6 0.000000151 -0.000001020 -0.000001815 29 6 -0.000000245 0.000001567 -0.000000546 30 6 -0.000000078 0.000000635 -0.000001061 31 6 -0.000000369 0.000001291 -0.000000717 32 1 0.000000211 -0.000001401 -0.000002162 33 1 0.000000292 -0.000001481 0.000001614 34 1 0.000000472 -0.000002560 0.000001081 35 1 -0.000000437 0.000002162 -0.000002710 36 1 -0.000000363 0.000001740 -0.000003038 37 1 -0.000000214 0.000000696 -0.000004428 38 1 -0.000000275 0.000001787 0.000001905 39 1 -0.000000576 0.000003375 0.000000795 40 1 0.000000193 -0.000001164 -0.000000188 41 1 -0.000000717 0.000004210 0.000000944 42 1 0.000000581 -0.000002836 0.000003741 43 1 0.000000712 -0.000004359 -0.000002314 44 1 -0.000000152 0.000001631 0.000006560 45 1 0.000000478 -0.000003063 -0.000002599 46 1 -0.000000297 0.000001630 -0.000000464 47 1 0.000000264 -0.000001820 -0.000002138 48 1 -0.000000511 0.000002897 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000034 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00147 0.00322 0.00360 0.00563 0.00591 Eigenvalues --- 0.00808 0.00921 0.01208 0.01374 0.01493 Eigenvalues --- 0.01704 0.01850 0.01933 0.02096 0.02101 Eigenvalues --- 0.02149 0.02158 0.02174 0.02193 0.02200 Eigenvalues --- 0.02214 0.02216 0.02220 0.02226 0.02250 Eigenvalues --- 0.02260 0.02276 0.02288 0.02312 0.02467 Eigenvalues --- 0.02510 0.02632 0.02715 0.03120 0.03897 Eigenvalues --- 0.04937 0.05105 0.05291 0.05547 0.05612 Eigenvalues --- 0.05694 0.05971 0.06432 0.06531 0.06898 Eigenvalues --- 0.07622 0.08337 0.08449 0.09320 0.12476 Eigenvalues --- 0.14658 0.15251 0.15707 0.15936 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16025 Eigenvalues --- 0.16047 0.16081 0.16200 0.16391 0.17164 Eigenvalues --- 0.17620 0.19354 0.19836 0.21957 0.22265 Eigenvalues --- 0.22775 0.22951 0.23367 0.23927 0.24105 Eigenvalues --- 0.24222 0.24729 0.24784 0.25009 0.25106 Eigenvalues --- 0.25301 0.25643 0.25863 0.26562 0.27308 Eigenvalues --- 0.28180 0.28921 0.29475 0.30672 0.31873 Eigenvalues --- 0.32469 0.32904 0.33703 0.34512 0.34535 Eigenvalues --- 0.34543 0.34595 0.34687 0.34880 0.35048 Eigenvalues --- 0.35464 0.35490 0.35530 0.35572 0.35649 Eigenvalues --- 0.35734 0.35772 0.36016 0.36082 0.36213 Eigenvalues --- 0.36409 0.40368 0.41344 0.42014 0.42698 Eigenvalues --- 0.43002 0.43523 0.44350 0.45721 0.46450 Eigenvalues --- 0.46642 0.46851 0.47534 0.47647 0.47895 Eigenvalues --- 0.47945 0.48935 0.49640 0.50159 0.52035 Eigenvalues --- 0.52666 0.53699 0.54861 0.56385 0.61147 Eigenvalues --- 0.65047 0.65603 1.28977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.73235165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46667726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92579 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00001 0.00001 3.13895 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84315 0.00000 0.00000 -0.00001 -0.00001 -2.84316 D6 -0.75740 -0.00000 0.00000 -0.00001 -0.00001 -0.75741 D7 1.35579 -0.00000 0.00000 -0.00001 -0.00001 1.35578 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00001 0.00001 -1.02795 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0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 0.00000 0.00000 -0.92113 D31 1.25054 0.00000 0.00000 0.00000 0.00000 1.25054 D32 -2.98699 -0.00000 0.00000 0.00000 0.00000 -2.98699 D33 -2.99194 0.00000 0.00000 0.00000 0.00000 -2.99194 D34 -0.82027 0.00000 0.00000 0.00000 0.00000 -0.82026 D35 1.22539 0.00000 0.00000 0.00000 0.00000 1.22539 D36 1.17489 -0.00000 0.00000 0.00000 0.00000 1.17489 D37 -2.93662 0.00000 0.00000 0.00000 0.00000 -2.93662 D38 -0.89096 -0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85397 0.00000 0.00000 0.00001 0.00001 -0.85397 D41 -2.96117 0.00000 0.00000 0.00001 0.00001 -2.96116 D42 -2.99822 -0.00000 0.00000 0.00000 0.00000 -2.99821 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 0.00000 0.00000 0.00000 0.00000 -0.88801 D46 -2.97216 0.00000 0.00000 0.00000 0.00000 -2.97216 D47 1.20383 0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D49 0.06364 0.00000 0.00000 0.00001 0.00001 0.06365 D50 1.14881 -0.00000 0.00000 0.00001 0.00001 1.14882 D51 -1.99922 -0.00000 0.00000 0.00001 0.00001 -1.99922 D52 -0.96988 0.00000 0.00000 0.00001 0.00001 -0.96988 D53 2.16527 0.00000 0.00000 0.00001 0.00001 2.16527 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07252 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00001 -0.00001 1.92998 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17097 -0.00000 0.00000 -0.00001 -0.00001 -2.17099 D66 0.95996 0.00000 0.00000 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-0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12335 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92635 -0.00000 0.00000 -0.00007 -0.00007 -2.92642 D90 0.21687 -0.00000 0.00000 -0.00007 -0.00007 0.21680 D91 0.22991 -0.00000 0.00000 -0.00007 -0.00007 0.22984 D92 -2.91006 -0.00000 0.00000 -0.00007 -0.00007 -2.91012 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 0.00000 0.00000 -0.00000 -0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.791855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763174 -1.701320 2.596182 2 9 0 -3.549695 -0.999819 1.766519 3 9 0 -6.991857 -0.956852 -1.398998 4 8 0 -0.814830 0.236506 -1.265639 5 7 0 -2.119193 2.019118 0.700717 6 7 0 1.555774 -1.052695 0.249854 7 7 0 -1.848951 2.725769 -0.421547 8 7 0 -3.658778 3.572133 0.623577 9 7 0 8.633158 0.990285 -1.670492 10 6 0 -1.514148 -0.222362 -0.134587 11 6 0 -0.878714 -1.580855 0.288799 12 6 0 -1.367182 0.817506 1.004038 13 6 0 -2.998761 -0.433015 -0.467697 14 6 0 -0.818940 -2.561838 -0.886595 15 6 0 0.489499 -1.408405 0.897802 16 6 0 -3.943046 -0.806084 0.487330 17 6 0 -3.470908 -0.247479 -1.767025 18 6 0 2.659023 -0.984271 1.074831 19 6 0 -5.286140 -0.988397 0.208147 20 6 0 -4.810065 -0.419781 -2.100287 21 6 0 -3.203787 2.529737 1.300575 22 6 0 2.417576 -1.300376 2.383228 23 6 0 -5.695395 -0.787337 -1.100667 24 6 0 3.954075 -0.573990 0.498431 25 6 0 -2.799292 3.644588 -0.421909 26 6 0 5.152248 -0.726463 1.207390 27 6 0 3.990524 -0.017147 -0.785852 28 6 0 6.357678 -0.323772 0.655625 29 6 0 5.190558 0.387044 -1.349187 30 6 0 6.379755 0.236104 -0.627257 31 6 0 7.625954 0.652915 -1.204330 32 1 0 -1.530206 -1.997652 1.061648 33 1 0 -0.313031 1.081596 1.107531 34 1 0 -1.735195 0.429352 1.952622 35 1 0 -0.160309 -2.178837 -1.666849 36 1 0 -1.815090 -2.714620 -1.308538 37 1 0 -0.436387 -3.527060 -0.546742 38 1 0 -1.012718 1.183312 -1.366085 39 1 0 -2.758099 0.033341 -2.532454 40 1 0 -5.983046 -1.274859 0.985280 41 1 0 -5.163965 -0.273319 -3.113421 42 1 0 -3.613126 2.120606 2.212800 43 1 0 3.102486 -1.307202 3.218096 44 1 0 -2.866931 4.390567 -1.200515 45 1 0 5.152749 -1.173990 2.194983 46 1 0 3.064251 0.096905 -1.336213 47 1 0 7.280673 -0.446615 1.210571 48 1 0 5.210230 0.819845 -2.342915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599884 4.266376 6.292659 0.000000 5 N 5.073705 3.506601 6.083425 2.957300 0.000000 6 N 2.560114 5.326245 8.705740 3.094920 4.810894 7 N 5.960621 4.643292 6.400515 2.824593 1.353463 8 N 7.159199 4.713911 5.975946 4.773216 2.188179 9 N 9.348042 12.813877 15.748211 9.486652 11.058670 10 C 3.851054 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107313 6.372484 2.392312 3.829917 12 C 3.663035 2.940648 6.368665 2.407091 1.449619 13 C 5.014789 2.369919 4.133588 2.419612 2.855133 14 C 3.920882 4.115330 6.398707 2.823902 5.019500 15 C 1.745048 4.151710 7.838998 3.014546 4.311848 16 C 5.234235 1.352251 3.588344 3.734385 3.369531 17 C 6.251294 3.613607 3.610504 2.745975 3.613080 18 C 2.534347 6.247147 9.962935 4.362998 5.656116 19 C 6.542566 2.333216 2.343797 4.864672 4.395147 20 C 7.400011 4.108183 2.353820 4.133915 4.586354 21 C 5.942829 3.576943 5.813215 4.189448 1.340487 22 C 1.715562 6.006579 10.146955 5.111232 5.867893 23 C 7.497678 3.587469 1.341101 4.989527 4.889825 24 C 3.981618 7.622069 11.115766 5.148913 6.606793 25 C 7.097800 5.188722 6.301234 4.032988 2.089253 26 C 4.705641 8.724171 12.422787 6.530636 7.789017 27 C 4.968942 8.020919 11.039551 4.835904 6.609456 28 C 6.079628 9.992355 13.521552 7.446479 8.794800 29 C 6.287204 9.382059 12.256418 6.007856 7.765194 30 C 6.759449 10.288422 13.446886 7.222852 8.784917 31 C 8.190486 11.681293 14.707469 8.451272 10.023154 32 H 2.775284 2.360265 6.080105 3.304465 4.075736 33 H 3.334505 3.904170 7.419210 2.568641 2.075251 34 H 3.346009 2.317233 6.386503 3.352830 2.059631 35 H 4.387970 4.966492 6.945145 2.534413 5.202444 36 H 4.787595 3.924968 5.467801 3.116329 5.151491 37 H 3.827564 4.629343 7.092708 3.850254 5.928582 38 H 5.212912 4.584269 6.350708 0.972466 2.488881 39 H 6.458430 4.491683 4.493319 2.328602 3.847714 40 H 6.948983 2.570444 2.608374 5.836208 5.085334 41 H 8.352828 5.191097 2.597625 4.752809 5.391990 42 H 5.822894 3.152815 5.825089 4.845599 2.128034 43 H 2.452445 6.815649 11.105677 6.150795 6.683377 44 H 8.043858 6.190777 6.756427 4.633744 3.130106 45 H 4.439303 8.714726 12.667096 7.041123 8.081455 46 H 4.898193 7.387423 10.111363 3.882234 5.891695 47 H 6.780265 10.858728 14.518103 8.493259 9.731253 48 H 7.108252 9.845552 12.366833 6.148346 8.026356 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.979990 2.254793 0.000000 9 N 7.612546 10.697961 12.767943 0.000000 10 C 3.203385 2.980925 4.424076 10.334280 0.000000 11 C 2.491426 4.471348 5.864649 10.046158 1.558375 12 C 3.551073 2.430197 3.603350 10.353249 1.548997 13 C 4.652169 3.361860 4.203297 11.780239 1.536037 14 C 3.034517 5.407030 6.926103 10.127893 2.553816 15 C 1.297424 4.929546 6.487616 8.869556 2.546984 16 C 5.509468 4.205386 4.389550 12.885808 2.574307 17 C 5.475738 3.644346 4.509957 12.167571 2.548410 18 C 1.379284 6.027053 7.802503 6.864835 4.411185 19 C 6.842343 5.099588 4.859971 14.184192 3.864219 20 C 6.815252 4.634743 4.967925 13.523803 3.842658 21 C 6.049071 2.199935 1.323606 12.300829 3.533924 22 C 2.314159 6.502297 7.984974 7.766159 4.791656 23 C 7.380636 5.253403 5.111340 14.449639 4.328433 24 C 2.458210 6.738685 8.669575 5.389341 5.515960 25 C 6.440679 1.321884 1.355363 11.802762 4.085028 26 C 3.736030 7.974217 9.821046 4.831787 6.818787 27 C 2.841312 6.461871 8.566286 4.832345 5.546862 28 C 4.873834 8.820928 10.747488 3.509326 7.912040 29 C 4.223913 7.475617 9.609753 3.509790 6.841032 30 C 5.069627 8.599555 10.652034 2.595179 7.922539 31 C 6.470768 9.730535 11.798655 1.159993 9.244022 32 H 3.327947 4.961066 5.978732 10.940125 2.140769 33 H 2.963654 2.720374 4.198929 9.368033 2.164682 34 H 3.990785 3.305020 3.917092 10.997470 2.197734 35 H 2.808361 5.334552 7.110485 9.347107 2.829930 36 H 4.068576 5.512325 6.830485 11.091584 2.771295 37 H 3.275019 6.411620 7.883653 10.194403 3.500352 38 H 3.769369 1.992639 4.082506 9.652608 1.934926 39 H 5.246925 3.540006 4.826469 11.463832 2.713404 40 H 7.577864 5.922409 5.387614 15.027223 4.725770 41 H 7.554730 5.218240 5.569402 13.929800 4.711392 42 H 6.374992 3.227742 2.152822 12.896862 3.924976 43 H 3.356717 7.350414 8.732361 7.730787 5.807811 44 H 7.161913 2.101101 2.150388 12.001451 4.923956 45 H 4.091023 8.430787 10.131043 5.633758 7.126010 46 H 2.472386 5.646866 7.817743 5.650008 4.744215 47 H 5.836504 9.801932 11.669040 3.492051 8.899923 48 H 4.856326 7.560174 9.748562 3.492512 7.154031 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528212 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900558 3.870909 2.495294 0.000000 16 C 3.166988 3.088383 1.393891 3.838018 4.492075 17 C 3.567040 3.638495 1.394847 3.628271 4.912624 18 C 3.672784 4.411546 5.890144 4.293266 2.217670 19 C 4.447798 4.387819 2.448942 4.861075 5.831812 20 C 4.744612 4.798037 2.438513 4.689407 6.168573 21 C 4.829763 2.528396 3.456403 6.032855 5.414015 22 C 3.915461 4.551043 6.181974 4.770542 2.436318 23 C 5.075500 5.073335 2.792495 5.193698 6.529358 24 C 4.941009 5.523375 7.021054 5.352710 3.585949 25 C 5.612395 3.475148 4.082735 6.531267 6.171752 26 C 6.160057 6.702847 8.326522 6.588509 4.722512 27 C 5.225853 5.710111 7.008871 5.442108 4.126435 28 C 7.353924 7.816481 9.424264 7.674062 5.972488 29 C 6.587237 6.980467 8.277347 6.709990 5.511130 30 C 7.538294 7.938147 9.403709 7.727674 6.302803 31 C 8.918999 9.261775 10.705440 9.041672 7.719909 32 H 1.093369 2.820464 2.635079 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184148 2.624528 34 H 2.746415 1.088995 2.863254 4.224677 3.072338 35 H 2.167545 4.191450 3.541563 1.090542 2.755586 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424240 2.713665 3.780689 3.754842 39 H 3.754622 3.880250 2.130405 3.633751 4.938844 40 H 5.160710 5.067993 3.424296 5.641651 6.474514 41 H 5.625667 5.706043 3.422494 5.392154 7.024243 42 H 4.987945 2.864164 3.752797 6.272082 5.569082 43 H 4.950315 5.421658 7.181538 5.813792 3.495956 44 H 6.467529 4.458257 4.880711 7.254567 7.021156 45 H 6.338582 6.920543 8.607324 6.861728 4.845981 46 H 4.582850 5.062967 6.147784 4.727604 3.726409 47 H 8.289256 8.742200 10.415543 8.629948 6.866069 48 H 7.054397 7.380003 8.513144 7.064526 6.144318 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630552 6.796695 0.000000 19 C 1.383865 2.783043 7.992294 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512203 4.146619 6.838988 4.231649 4.779712 22 C 6.655545 7.280621 1.367524 8.010964 8.550799 23 C 2.364913 2.384077 8.635269 1.385968 1.384972 24 C 7.900539 7.769766 1.475712 9.254056 9.142607 25 C 4.684375 4.172360 7.311619 5.295841 4.835210 26 C 9.124100 9.134297 2.510021 10.489377 10.501546 27 C 8.073720 7.529191 2.484022 9.380184 8.907313 28 C 10.313383 10.123051 3.780482 11.671352 11.503163 29 C 9.392501 8.694723 3.763647 10.680746 10.061192 30 C 10.434974 9.928166 4.269691 11.759694 11.305400 31 C 11.782706 11.147541 5.704854 13.092408 12.514311 32 H 2.751631 3.851080 4.310076 3.981720 4.821305 33 H 4.138236 4.472326 3.619666 5.461279 5.724294 34 H 2.923694 4.160117 4.698723 4.202667 5.157706 35 H 4.564432 3.834090 4.110040 5.586313 4.990228 36 H 3.375774 3.006448 5.356514 4.162735 3.855259 37 H 4.557376 4.631745 4.321670 5.525828 5.585494 38 H 3.997458 2.872388 4.913061 5.045459 4.186742 39 H 3.350796 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865428 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902025 3.399864 1.083115 42 H 3.413445 4.633256 7.090493 4.059989 5.146742 43 H 7.572828 8.317689 2.212358 8.917986 9.575029 44 H 5.568844 4.711390 8.037552 6.063840 5.265436 45 H 9.262015 9.535376 2.740330 10.627905 10.875470 46 H 7.296774 6.558392 2.673253 8.561072 7.928154 47 H 11.252741 11.158057 4.654799 12.618366 12.535887 48 H 9.717839 8.765442 4.630818 10.952233 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887789 0.000000 23 C 4.793438 8.844266 0.000000 24 C 7.842929 2.537898 9.783399 0.000000 25 C 2.091282 7.716034 5.337610 8.015697 0.000000 26 C 8.968547 3.031567 11.090635 1.400532 9.218877 27 C 7.911884 3.763497 9.721591 1.400280 7.722847 28 C 9.999005 4.411663 12.189177 2.421700 10.037882 29 C 9.059658 4.946488 10.951937 2.422018 8.678085 30 C 10.040994 5.207941 12.127687 2.794163 9.793612 31 C 11.272990 6.619148 13.399381 4.229348 10.874192 32 H 4.832723 4.221109 4.846572 5.693976 5.970460 33 H 3.238958 3.841538 6.110556 4.617376 3.884534 34 H 2.644532 4.519169 5.146464 5.957278 4.136236 35 H 6.343425 4.880606 5.735330 4.918549 6.513554 36 H 6.019903 5.791778 4.337556 6.413323 6.495714 37 H 6.910562 4.657033 5.955677 5.393437 7.551916 38 H 3.704689 5.656233 5.087373 5.588699 3.184525 39 H 4.595948 7.261567 3.369160 7.389749 4.182966 40 H 4.722144 8.516183 2.161388 9.973696 6.026395 41 H 5.584154 9.420604 2.144251 9.811959 5.309040 42 H 1.080325 6.935527 4.875555 8.213552 3.150641 43 H 7.626799 1.079885 9.814514 2.942682 8.520613 44 H 3.135540 8.553132 5.900921 8.605774 1.080410 45 H 9.184186 2.744555 11.344296 2.162200 9.659285 46 H 7.222162 4.025521 8.807313 2.146579 6.913982 47 H 10.899114 5.074814 13.184698 3.404354 11.000393 48 H 9.327080 5.884783 11.093190 3.404988 8.707576 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435185 32 H 6.803849 6.149319 8.073751 7.527787 8.391040 33 H 5.757458 4.828325 6.832104 6.066907 6.965467 34 H 7.023400 6.362583 8.230674 7.672666 8.517367 35 H 6.212399 4.762192 7.163750 5.942763 7.048768 36 H 7.669841 6.422984 8.738893 7.661663 8.736499 37 H 6.492546 5.654573 7.606974 6.901205 7.786377 38 H 6.948152 5.177857 7.789824 6.254196 7.489441 39 H 8.782785 6.971160 9.663787 8.044027 9.336555 40 H 11.151002 10.207392 12.381709 11.535211 12.558748 41 H 11.193704 9.449226 12.122563 10.524484 11.819391 42 H 9.270838 8.448514 10.383483 9.653903 10.558169 43 H 2.929457 4.299355 4.257895 5.300055 5.282899 44 H 9.812707 8.162388 10.524431 8.998524 10.153294 45 H 1.084260 3.402121 2.131747 3.872905 3.385107 46 H 3.392282 1.083460 3.871828 2.146050 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872866 2.147715 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797726 0.000000 33 H 8.279852 3.311404 0.000000 34 H 9.881672 2.593493 1.778245 0.000000 35 H 8.298110 3.058454 4.283799 4.731119 0.000000 36 H 10.024194 2.492586 4.743926 4.530575 1.775881 37 H 9.105270 2.474358 4.898117 4.856636 1.774419 38 H 8.656451 4.034875 2.572680 3.479116 3.481538 39 H 10.486960 4.306997 4.508513 4.617258 3.520159 40 H 13.918175 4.511767 6.141409 4.678068 6.461829 41 H 12.964743 5.797304 6.571438 6.157516 5.546183 42 H 11.838404 4.756444 3.632050 2.540602 6.742317 43 H 6.622814 5.156436 4.671894 5.293411 5.938709 44 H 11.138702 6.907500 4.774805 5.187902 7.120417 45 H 4.583629 6.828233 6.012069 7.076244 6.644701 46 H 4.597355 5.589807 4.283402 5.827662 3.960569 47 H 2.675805 8.947597 7.746637 9.088665 8.163844 48 H 2.675811 8.059951 6.517706 8.175760 6.188040 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815712 0.000000 39 H 3.152543 4.691466 2.393575 0.000000 40 H 4.970550 6.179396 6.022930 4.948346 0.000000 41 H 4.520234 6.286865 4.733689 2.493944 4.298061 42 H 6.245972 7.042931 4.522064 5.254063 4.318855 43 H 6.830359 5.623646 6.644718 8.319395 9.355929 44 H 7.183434 8.308055 3.708369 4.557557 6.825316 45 H 7.949779 6.655256 7.500071 9.294505 11.201763 46 H 5.631466 5.100083 4.219342 5.944307 9.440586 47 H 9.706836 8.492956 8.836071 10.724623 13.291463 48 H 7.932055 7.348884 6.309626 8.009293 11.863983 41 42 43 44 45 41 H 0.000000 42 H 6.041905 0.000000 43 H 10.463806 7.606572 0.000000 44 H 5.539622 4.166563 9.360696 0.000000 45 H 11.637223 9.364574 2.295231 10.334843 0.000000 46 H 8.426095 7.828040 4.765994 7.323446 4.294920 47 H 13.175582 11.236990 4.714659 11.497197 2.454832 48 H 10.460048 10.014895 6.315991 8.904810 4.956934 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627177 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289823545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868654841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3340 2932. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000456 -0.000003351 -0.000002341 2 9 0.000000386 -0.000002286 -0.000000322 3 9 -0.000000505 0.000001996 0.000000394 4 8 -0.000000367 0.000001681 0.000000504 5 7 -0.000000005 -0.000000873 0.000003396 6 7 -0.000000112 -0.000000495 -0.000001443 7 7 -0.000000064 0.000000593 0.000004093 8 7 0.000000486 -0.000000810 0.000005466 9 7 -0.000000567 0.000001845 -0.000000474 10 6 -0.000000014 0.000000163 0.000000384 11 6 0.000000133 -0.000000438 -0.000001771 12 6 0.000000327 -0.000001327 0.000001332 13 6 -0.000000125 0.000000630 0.000000347 14 6 -0.000000314 0.000001197 -0.000003045 15 6 0.000000261 -0.000001194 -0.000001938 16 6 0.000000417 -0.000000477 -0.000000036 17 6 -0.000000527 0.000002450 0.000000404 18 6 0.000000368 -0.000001401 -0.000001666 19 6 -0.000000408 -0.000000161 -0.000000320 20 6 -0.000000432 0.000002844 0.000000659 21 6 0.000000453 -0.000001816 0.000004218 22 6 0.000000576 -0.000003301 -0.000002221 23 6 0.000000050 0.000001534 0.000000755 24 6 0.000000133 -0.000000886 -0.000001591 25 6 -0.000000002 0.000000698 0.000005576 26 6 0.000000202 -0.000001691 -0.000002159 27 6 -0.000000192 0.000000892 -0.000000730 28 6 0.000000021 -0.000001128 -0.000001858 29 6 -0.000000314 0.000001597 -0.000000481 30 6 -0.000000194 0.000000565 -0.000000940 31 6 0.000000166 0.000001502 -0.000000981 32 1 0.000000190 -0.000001477 -0.000002102 33 1 0.000000319 -0.000001449 0.000001628 34 1 0.000000408 -0.000002541 0.000001073 35 1 -0.000000452 0.000002162 -0.000002694 36 1 -0.000000415 0.000001720 -0.000003073 37 1 -0.000000195 0.000000686 -0.000004460 38 1 -0.000000189 0.000001856 0.000001915 39 1 -0.000000552 0.000003378 0.000000824 40 1 0.000000282 -0.000001162 -0.000000143 41 1 -0.000000714 0.000004208 0.000000976 42 1 0.000000475 -0.000002859 0.000003798 43 1 0.000000745 -0.000004357 -0.000002343 44 1 -0.000000175 0.000001636 0.000006569 45 1 0.000000486 -0.000003150 -0.000002569 46 1 -0.000000307 0.000001697 -0.000000457 47 1 0.000000303 -0.000001871 -0.000002153 48 1 -0.000000501 0.000002972 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000091 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= 1.12D-10 DEPred=-1.79D-11 R=-6.24D+00 Trust test=-6.24D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00325 0.00355 0.00517 0.00571 Eigenvalues --- 0.00803 0.00935 0.01173 0.01384 0.01499 Eigenvalues --- 0.01688 0.01842 0.01935 0.02100 0.02101 Eigenvalues --- 0.02149 0.02158 0.02174 0.02195 0.02200 Eigenvalues --- 0.02212 0.02216 0.02218 0.02227 0.02250 Eigenvalues --- 0.02259 0.02276 0.02288 0.02311 0.02468 Eigenvalues --- 0.02510 0.02647 0.02723 0.03164 0.03890 Eigenvalues --- 0.04932 0.05084 0.05308 0.05554 0.05611 Eigenvalues --- 0.05691 0.05997 0.06458 0.06549 0.06903 Eigenvalues --- 0.07613 0.08310 0.08408 0.09323 0.12454 Eigenvalues --- 0.14701 0.15123 0.15581 0.15938 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16033 0.16080 0.16157 0.16371 0.17150 Eigenvalues --- 0.17599 0.19411 0.19833 0.21951 0.22264 Eigenvalues --- 0.22783 0.23025 0.23319 0.23878 0.23983 Eigenvalues --- 0.24199 0.24723 0.24753 0.24997 0.25093 Eigenvalues --- 0.25298 0.25642 0.25887 0.26498 0.27376 Eigenvalues --- 0.28172 0.28977 0.29471 0.30427 0.31861 Eigenvalues --- 0.32486 0.32759 0.33756 0.34402 0.34518 Eigenvalues --- 0.34540 0.34599 0.34675 0.34859 0.35062 Eigenvalues --- 0.35419 0.35489 0.35524 0.35565 0.35651 Eigenvalues --- 0.35732 0.35758 0.36006 0.36064 0.36204 Eigenvalues --- 0.36432 0.40407 0.41239 0.42023 0.42671 Eigenvalues --- 0.43034 0.43521 0.44368 0.45740 0.46216 Eigenvalues --- 0.46488 0.46843 0.47449 0.47650 0.47829 Eigenvalues --- 0.47925 0.49005 0.49664 0.50226 0.51868 Eigenvalues --- 0.52658 0.53687 0.54827 0.56348 0.61028 Eigenvalues --- 0.64819 0.65612 1.28655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.52159432D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28646 0.71354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 0.00000 2.07387 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07406 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 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D115 3.14000 -0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.027663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701324 2.596186 2 9 0 -3.549690 -0.999816 1.766526 3 9 0 -6.991862 -0.956858 -1.398982 4 8 0 -0.814833 0.236492 -1.265646 5 7 0 -2.119188 2.019121 0.700697 6 7 0 1.555773 -1.052694 0.249858 7 7 0 -1.848940 2.725764 -0.421571 8 7 0 -3.658765 3.572143 0.623544 9 7 0 8.633153 0.990307 -1.670481 10 6 0 -1.514149 -0.222367 -0.134589 11 6 0 -0.878716 -1.580857 0.288806 12 6 0 -1.367181 0.817510 1.004028 13 6 0 -2.998762 -0.433020 -0.467694 14 6 0 -0.818944 -2.561848 -0.886583 15 6 0 0.489498 -1.408406 0.897807 16 6 0 -3.943045 -0.806085 0.487337 17 6 0 -3.470913 -0.247489 -1.767022 18 6 0 2.659022 -0.984273 1.074833 19 6 0 -5.286140 -0.988398 0.208158 20 6 0 -4.810071 -0.419792 -2.100279 21 6 0 -3.203781 2.529749 1.300549 22 6 0 2.417579 -1.300382 2.383230 23 6 0 -5.695398 -0.787343 -1.100654 24 6 0 3.954073 -0.573989 0.498433 25 6 0 -2.799276 3.644588 -0.421940 26 6 0 5.152253 -0.726517 1.207369 27 6 0 3.990514 -0.017087 -0.785824 28 6 0 6.357683 -0.323820 0.655606 29 6 0 5.190547 0.387110 -1.349156 30 6 0 6.379751 0.236116 -0.627250 31 6 0 7.625950 0.652932 -1.204321 32 1 0 -1.530207 -1.997650 1.061657 33 1 0 -0.313029 1.081598 1.107521 34 1 0 -1.735197 0.429363 1.952615 35 1 0 -0.160315 -2.178850 -1.666841 36 1 0 -1.815095 -2.714633 -1.308523 37 1 0 -0.436388 -3.527067 -0.546726 38 1 0 -1.012713 1.183299 -1.366095 39 1 0 -2.758105 0.033329 -2.532453 40 1 0 -5.983043 -1.274858 0.985295 41 1 0 -5.163974 -0.273332 -3.113412 42 1 0 -3.613125 2.120626 2.212775 43 1 0 3.102491 -1.307207 3.218096 44 1 0 -2.866909 4.390563 -1.200551 45 1 0 5.152760 -1.174093 2.194939 46 1 0 3.064235 0.097007 -1.336166 47 1 0 7.280683 -0.446707 1.210533 48 1 0 5.210212 0.819959 -2.342864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599890 4.266376 6.292658 0.000000 5 N 5.073718 3.506609 6.083424 2.957298 0.000000 6 N 2.560114 5.326239 8.705740 3.094919 4.810888 7 N 5.960630 4.643303 6.400522 2.824591 1.353463 8 N 7.159213 4.713928 5.975952 4.773212 2.188179 9 N 9.348040 12.813870 15.748214 9.486652 11.058652 10 C 3.851059 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107309 6.372485 2.392313 3.829918 12 C 3.663046 2.940650 6.368663 2.407091 1.449619 13 C 5.014792 2.369919 4.133588 2.419612 2.855133 14 C 3.920877 4.115326 6.398708 2.823900 5.019499 15 C 1.745048 4.151706 7.838998 3.014547 4.311849 16 C 5.234234 1.352251 3.588345 3.734385 3.369535 17 C 6.251298 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247142 9.962935 4.363001 5.656116 19 C 6.542565 2.333216 2.343797 4.864672 4.395151 20 C 7.400013 4.108183 2.353820 4.133914 4.586351 21 C 5.942844 3.576956 5.813214 4.189446 1.340487 22 C 1.715562 6.006576 10.146956 5.111239 5.867902 23 C 7.497678 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622063 11.115767 5.148915 6.606787 25 C 7.097811 5.188737 6.301246 4.032986 2.089253 26 C 4.705642 8.724171 12.422787 6.530643 7.789037 27 C 4.968939 8.020905 11.039552 4.835896 6.609413 28 C 6.079628 9.992355 13.521554 7.446485 8.794814 29 C 6.287201 9.382046 12.256420 6.007849 7.765152 30 C 6.759448 10.288416 13.446888 7.222852 8.784903 31 C 8.190485 11.681286 14.707472 8.451272 10.023137 32 H 2.775282 2.360259 6.080104 3.304466 4.075738 33 H 3.334516 3.904170 7.419209 2.568644 2.075251 34 H 3.346024 2.317232 6.386496 3.352830 2.059631 35 H 4.387968 4.966487 6.945145 2.534409 5.202440 36 H 4.787591 3.924964 5.467803 3.116328 5.151492 37 H 3.827556 4.629339 7.092711 3.850252 5.928582 38 H 5.212917 4.584272 6.350714 0.972466 2.488878 39 H 6.458435 4.491683 4.493319 2.328601 3.847707 40 H 6.948979 2.570443 2.608375 5.836207 5.085339 41 H 8.352831 5.191097 2.597624 4.752809 5.391984 42 H 5.822913 3.152827 5.825081 4.845597 2.128035 43 H 2.452446 6.815647 11.105679 6.150802 6.683389 44 H 8.043868 6.190793 6.756444 4.633741 3.130106 45 H 4.439304 8.714731 12.667095 7.041134 8.081498 46 H 4.898189 7.387403 10.111363 3.882215 5.891622 47 H 6.780266 10.858731 14.518105 8.493268 9.731281 48 H 7.108249 9.845534 12.366835 6.148333 8.026292 6 7 8 9 10 6 N 0.000000 7 N 5.130266 0.000000 8 N 6.979983 2.254793 0.000000 9 N 7.612547 10.697937 12.767915 0.000000 10 C 3.203383 2.980926 4.424077 10.334277 0.000000 11 C 2.491426 4.471348 5.864651 10.046160 1.558375 12 C 3.551069 2.430197 3.603350 10.353238 1.548997 13 C 4.652168 3.361865 4.203301 11.780238 1.536037 14 C 3.034521 5.407029 6.926104 10.127903 2.553815 15 C 1.297424 4.929544 6.487617 8.869556 2.546985 16 C 5.509465 4.205395 4.389562 12.885804 2.574306 17 C 5.475740 3.644347 4.509954 12.167574 2.548410 18 C 1.379284 6.027049 7.802501 6.864834 4.411186 19 C 6.842341 5.099598 4.859983 14.184190 3.864219 20 C 6.815253 4.634747 4.967923 13.523808 3.842657 21 C 6.049066 2.199935 1.323606 12.300809 3.533924 22 C 2.314159 6.502302 7.984982 7.766157 4.791660 23 C 7.380635 5.253410 5.111346 14.449641 4.328432 24 C 2.458210 6.738674 8.669565 5.389341 5.515959 25 C 6.440670 1.321884 1.355362 11.802732 4.085030 26 C 3.736026 7.974233 9.821067 4.831787 6.818793 27 C 2.841318 6.461821 8.566233 4.832345 5.546851 28 C 4.873831 8.820937 10.747501 3.509327 7.912044 29 C 4.223917 7.475566 9.609699 3.509790 6.841023 30 C 5.069627 8.599535 10.652012 2.595179 7.922536 31 C 6.470769 9.730512 11.798630 1.159993 9.244019 32 H 3.327947 4.961068 5.978737 10.940126 2.140769 33 H 2.963648 2.720372 4.198928 9.368020 2.164683 34 H 3.990784 3.305019 3.917092 10.997461 2.197734 35 H 2.808366 5.334547 7.110481 9.347120 2.829927 36 H 4.068580 5.512327 6.830487 11.091595 2.771295 37 H 3.275023 6.411619 7.883656 10.194414 3.500352 38 H 3.769362 1.992636 4.082503 9.652597 1.934927 39 H 5.246927 3.540002 4.826460 11.463837 2.713404 40 H 7.577861 5.922420 5.387630 15.027219 4.725769 41 H 7.554733 5.218242 5.569397 13.929808 4.711392 42 H 6.374991 3.227743 2.152822 12.896845 3.924976 43 H 3.356717 7.350421 8.732373 7.730781 5.807817 44 H 7.161902 2.101101 2.150388 12.001416 4.923958 45 H 4.091014 8.430825 10.131091 5.633759 7.126020 46 H 2.472397 5.646781 7.817657 5.650009 4.744195 47 H 5.836499 9.801957 11.669072 3.492051 8.899930 48 H 4.856333 7.560098 9.748479 3.492512 7.154017 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838016 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912626 18 C 3.672784 4.411547 5.890144 4.293267 2.217670 19 C 4.447797 4.387818 2.448942 4.861074 5.831811 20 C 4.744613 4.798034 2.438513 4.689409 6.168575 21 C 4.829766 2.528396 3.456403 6.032856 5.414017 22 C 3.915461 4.551051 6.181977 4.770539 2.436318 23 C 5.075500 5.073333 2.792495 5.193699 6.529358 24 C 4.941010 5.523372 7.021054 5.352714 3.585949 25 C 5.612396 3.475148 4.082742 6.531268 6.171752 26 C 6.160052 6.702864 8.326526 6.588495 4.722508 27 C 5.225859 5.710080 7.008865 5.442136 4.126438 28 C 7.353921 7.816492 9.424266 7.674052 5.972485 29 C 6.587243 6.980438 8.277342 6.710015 5.511133 30 C 7.538295 7.938139 9.403708 7.727681 6.302803 31 C 8.919001 9.261765 10.705439 9.041681 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624528 34 H 2.746417 1.088995 2.863250 4.224678 3.072342 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713670 3.780688 3.754840 39 H 3.754625 3.880246 2.130405 3.633755 4.938847 40 H 5.160707 5.067992 3.424296 5.641649 6.474511 41 H 5.625669 5.706040 3.422494 5.392158 7.024245 42 H 4.987948 2.864166 3.752795 6.272083 5.569086 43 H 4.950316 5.421668 7.181542 5.813790 3.495956 44 H 6.467531 4.458257 4.880719 7.254568 7.021154 45 H 6.338572 6.920577 8.607330 6.861697 4.845974 46 H 4.582862 5.062912 6.147773 4.727654 3.726415 47 H 8.289250 8.742222 10.415548 8.629929 6.866066 48 H 7.054406 7.379959 8.513136 7.064566 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796697 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512210 4.146613 6.838988 4.231654 4.779706 22 C 6.655544 7.280625 1.367524 8.010964 8.550802 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769769 1.475712 9.254055 9.142609 25 C 4.684388 4.172362 7.311614 5.295855 4.835215 26 C 9.124101 9.134301 2.510021 10.489378 10.501548 27 C 8.073711 7.529191 2.484021 9.380178 8.907315 28 C 10.313384 10.123055 3.780481 11.671353 11.503167 29 C 9.392493 8.694724 3.763646 10.680741 10.061195 30 C 10.434970 9.928169 4.269691 11.759692 11.305404 31 C 11.782703 11.147545 5.704854 13.092407 12.514316 32 H 2.751628 3.851082 4.310076 3.981718 4.821305 33 H 4.138235 4.472326 3.619666 5.461279 5.724294 34 H 2.923690 4.160112 4.698726 4.202662 5.157699 35 H 4.564429 3.834091 4.110043 5.586311 4.990229 36 H 3.375772 3.006452 5.356516 4.162734 3.855263 37 H 4.557375 4.631749 4.321669 5.525828 5.585498 38 H 3.997462 2.872393 4.913058 5.045465 4.186747 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413447 4.633247 7.090496 4.059988 5.146731 43 H 7.572829 8.317694 2.212357 8.917986 9.575032 44 H 5.568859 4.711394 8.037546 6.063857 5.265444 45 H 9.262019 9.535380 2.740328 10.627907 10.875471 46 H 7.296760 6.558389 2.673253 8.561063 7.928155 47 H 11.252744 11.158062 4.654798 12.618369 12.535890 48 H 9.717827 8.765442 4.630818 10.952227 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887800 0.000000 23 C 4.793437 8.844267 0.000000 24 C 7.842924 2.537897 9.783399 0.000000 25 C 2.091282 7.716041 5.337621 8.015685 0.000000 26 C 8.968570 3.031570 11.090636 1.400532 9.218895 27 C 7.911839 3.763492 9.721590 1.400280 7.722792 28 C 9.999020 4.411664 12.189179 2.421699 10.037891 29 C 9.059613 4.946483 10.951936 2.422017 8.678028 30 C 10.040978 5.207939 12.127688 2.794163 9.793588 31 C 11.272971 6.619146 13.399383 4.229348 10.874165 32 H 4.832728 4.221108 4.846571 5.693976 5.970465 33 H 3.238957 3.841547 6.110554 4.617371 3.884533 34 H 2.644532 4.519181 5.146457 5.957277 4.136236 35 H 6.343422 4.880606 5.735330 4.918555 6.513550 36 H 6.019904 5.791776 4.337558 6.413326 6.495717 37 H 6.910565 4.657026 5.955679 5.393439 7.551917 38 H 3.704685 5.656237 5.087379 5.588693 3.184521 39 H 4.595938 7.261572 3.369160 7.389753 4.182960 40 H 4.722152 8.516180 2.161388 9.973692 6.026412 41 H 5.584145 9.420608 2.144251 9.811963 5.309042 42 H 1.080325 6.935541 4.875547 8.213550 3.150641 43 H 7.626813 1.079885 9.814515 2.942680 8.520621 44 H 3.135540 8.553137 5.900936 8.605760 1.080410 45 H 9.184234 2.744562 11.344296 2.162200 9.659328 46 H 7.222086 4.025515 8.807310 2.146579 6.913892 47 H 10.899146 5.074817 13.184700 3.404353 11.000420 48 H 9.327010 5.884778 11.093189 3.404988 8.707490 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803844 6.149323 8.073747 7.527792 8.391041 33 H 5.757479 4.828286 6.832118 6.066872 6.965456 34 H 7.023419 6.362557 8.230688 7.672641 8.517361 35 H 6.212386 4.762226 7.163742 5.942795 7.048779 36 H 7.669828 6.423011 8.738884 7.661690 8.736507 37 H 6.492522 5.654608 7.606957 6.901238 7.786385 38 H 6.948160 5.177830 7.789828 6.254170 7.489431 39 H 8.782790 6.971163 9.663792 8.044031 9.336560 40 H 11.151001 10.207384 12.381708 11.535204 12.558744 41 H 11.193707 9.449232 12.122567 10.524491 11.819397 42 H 9.270864 8.448475 10.383502 9.653864 10.558158 43 H 2.929463 4.299345 4.257896 5.300046 5.282894 44 H 9.812723 8.162329 10.524439 8.998462 10.153266 45 H 1.084261 3.402121 2.131748 3.872906 3.385107 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279841 3.311404 0.000000 34 H 9.881665 2.593495 1.778245 0.000000 35 H 8.298123 3.058454 4.283799 4.731119 0.000000 36 H 10.024205 2.492585 4.743927 4.530575 1.775881 37 H 9.105280 2.474359 4.898117 4.856639 1.774419 38 H 8.656440 4.034876 2.572679 3.479114 3.481534 39 H 10.486966 4.306999 4.508512 4.617252 3.520161 40 H 13.918171 4.511764 6.141407 4.678063 6.461826 41 H 12.964751 5.797305 6.571437 6.157510 5.546186 42 H 11.838390 4.756450 3.632051 2.540604 6.742315 43 H 6.622809 5.156435 4.671905 5.293424 5.938709 44 H 11.138670 6.907505 4.774803 5.187902 7.120412 45 H 4.583630 6.828223 6.012111 7.076280 6.644671 46 H 4.597356 5.589816 4.283333 5.827614 3.960631 47 H 2.675805 8.947591 7.746664 9.088690 8.163826 48 H 2.675811 8.059959 6.517653 8.175721 6.188088 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152549 4.691471 2.393579 0.000000 40 H 4.970548 6.179395 6.022936 4.948347 0.000000 41 H 4.520240 6.286870 4.733695 2.493945 4.298062 42 H 6.245973 7.042935 4.522061 5.254052 4.318858 43 H 6.830357 5.623640 6.644722 8.319401 9.355927 44 H 7.183438 8.308055 3.708367 4.557554 6.825336 45 H 7.949750 6.655208 7.500088 9.294509 11.201764 46 H 5.631514 5.100147 4.219293 5.944309 9.440574 47 H 9.706818 8.492925 8.836083 10.724629 13.291464 48 H 7.932096 7.348935 6.309587 8.009296 11.863974 41 42 43 44 45 41 H 0.000000 42 H 6.041891 0.000000 43 H 10.463811 7.606589 0.000000 44 H 5.539628 4.166563 9.360702 0.000000 45 H 11.637224 9.364626 2.295250 10.334884 0.000000 46 H 8.426101 7.827972 4.765982 7.323351 4.294920 47 H 13.175586 11.237026 4.714665 11.497223 2.454833 48 H 10.460056 10.014832 6.315979 8.904716 4.956934 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289159737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867991145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2256 1859. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2062 123. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000561 -0.000003441 -0.000002294 2 9 0.000000393 -0.000002264 -0.000000380 3 9 -0.000000335 0.000002000 0.000000470 4 8 -0.000000273 0.000001640 0.000000608 5 7 0.000000226 -0.000000876 0.000003285 6 7 0.000000014 -0.000000387 -0.000001647 7 7 -0.000000000 0.000000606 0.000004139 8 7 0.000000227 -0.000000795 0.000005669 9 7 -0.000000368 0.000001914 -0.000000554 10 6 -0.000000029 0.000000215 0.000000174 11 6 0.000000047 -0.000000406 -0.000001757 12 6 0.000000264 -0.000001325 0.000001507 13 6 -0.000000083 0.000000671 0.000000229 14 6 -0.000000268 0.000001162 -0.000003074 15 6 0.000000182 -0.000001256 -0.000001847 16 6 0.000000070 -0.000000565 -0.000000017 17 6 -0.000000420 0.000002389 0.000000566 18 6 0.000000237 -0.000001537 -0.000001801 19 6 0.000000018 -0.000000163 0.000000022 20 6 -0.000000496 0.000002861 0.000000684 21 6 0.000000337 -0.000001670 0.000004187 22 6 0.000000508 -0.000003239 -0.000002125 23 6 -0.000000256 0.000001575 0.000000387 24 6 0.000000122 -0.000000795 -0.000001535 25 6 0.000000054 0.000000598 0.000005541 26 6 0.000000262 -0.000001799 -0.000002024 27 6 -0.000000191 0.000000915 -0.000000804 28 6 0.000000145 -0.000001108 -0.000001736 29 6 -0.000000313 0.000001624 -0.000000587 30 6 -0.000000144 0.000000612 -0.000001041 31 6 -0.000000182 0.000001371 -0.000000810 32 1 0.000000198 -0.000001391 -0.000002159 33 1 0.000000298 -0.000001490 0.000001615 34 1 0.000000468 -0.000002559 0.000001082 35 1 -0.000000439 0.000002162 -0.000002712 36 1 -0.000000367 0.000001742 -0.000003038 37 1 -0.000000218 0.000000698 -0.000004423 38 1 -0.000000276 0.000001800 0.000001910 39 1 -0.000000565 0.000003382 0.000000804 40 1 0.000000203 -0.000001166 -0.000000184 41 1 -0.000000715 0.000004208 0.000000948 42 1 0.000000578 -0.000002849 0.000003735 43 1 0.000000711 -0.000004356 -0.000002321 44 1 -0.000000146 0.000001635 0.000006551 45 1 0.000000482 -0.000003059 -0.000002627 46 1 -0.000000300 0.000001639 -0.000000465 47 1 0.000000283 -0.000001827 -0.000002143 48 1 -0.000000505 0.000002903 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000017 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -8.87D-11 DEPred=-5.03D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00324 0.00351 0.00552 0.00573 Eigenvalues --- 0.00805 0.00923 0.01210 0.01383 0.01491 Eigenvalues --- 0.01693 0.01844 0.01935 0.02096 0.02101 Eigenvalues --- 0.02150 0.02159 0.02174 0.02193 0.02200 Eigenvalues --- 0.02213 0.02216 0.02219 0.02225 0.02250 Eigenvalues --- 0.02260 0.02276 0.02288 0.02312 0.02470 Eigenvalues --- 0.02510 0.02627 0.02714 0.03166 0.03892 Eigenvalues --- 0.04934 0.05117 0.05304 0.05554 0.05611 Eigenvalues --- 0.05694 0.05980 0.06439 0.06541 0.06923 Eigenvalues --- 0.07610 0.08297 0.08411 0.09321 0.12472 Eigenvalues --- 0.14635 0.15248 0.15654 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16019 Eigenvalues --- 0.16039 0.16087 0.16173 0.16379 0.17154 Eigenvalues --- 0.17564 0.19386 0.20047 0.21960 0.22257 Eigenvalues --- 0.22776 0.22943 0.23338 0.23901 0.24105 Eigenvalues --- 0.24173 0.24725 0.24784 0.25010 0.25176 Eigenvalues --- 0.25311 0.25709 0.25873 0.26517 0.27368 Eigenvalues --- 0.28203 0.28933 0.29502 0.30560 0.31851 Eigenvalues --- 0.32478 0.32878 0.33732 0.34511 0.34529 Eigenvalues --- 0.34552 0.34619 0.34694 0.34875 0.35047 Eigenvalues --- 0.35441 0.35489 0.35535 0.35565 0.35648 Eigenvalues --- 0.35732 0.35751 0.36014 0.36066 0.36211 Eigenvalues --- 0.36439 0.40441 0.41330 0.42016 0.42686 Eigenvalues --- 0.43026 0.43547 0.44323 0.45749 0.46362 Eigenvalues --- 0.46558 0.46856 0.47540 0.47660 0.47850 Eigenvalues --- 0.47957 0.48938 0.49665 0.50167 0.52000 Eigenvalues --- 0.52652 0.53679 0.54852 0.56380 0.61160 Eigenvalues --- 0.65002 0.65636 1.28953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.42727024D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72232191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 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3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000013 0.000004 NO Predicted change in Energy=-2.934201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701317 2.596191 2 9 0 -3.549691 -0.999818 1.766526 3 9 0 -6.991859 -0.956863 -1.398986 4 8 0 -0.814831 0.236492 -1.265642 5 7 0 -2.119190 2.019123 0.700695 6 7 0 1.555773 -1.052692 0.249861 7 7 0 -1.848934 2.725767 -0.421570 8 7 0 -3.658772 3.572139 0.623528 9 7 0 8.633153 0.990304 -1.670486 10 6 0 -1.514149 -0.222366 -0.134586 11 6 0 -0.878715 -1.580855 0.288812 12 6 0 -1.367184 0.817512 1.004030 13 6 0 -2.998762 -0.433021 -0.467693 14 6 0 -0.818944 -2.561848 -0.886574 15 6 0 0.489499 -1.408402 0.897811 16 6 0 -3.943045 -0.806087 0.487337 17 6 0 -3.470911 -0.247489 -1.767021 18 6 0 2.659024 -0.984270 1.074835 19 6 0 -5.286139 -0.988402 0.208156 20 6 0 -4.810068 -0.419793 -2.100280 21 6 0 -3.203791 2.529746 1.300537 22 6 0 2.417581 -1.300377 2.383232 23 6 0 -5.695396 -0.787346 -1.100657 24 6 0 3.954074 -0.573988 0.498433 25 6 0 -2.799274 3.644588 -0.421948 26 6 0 5.152257 -0.726537 1.207358 27 6 0 3.990511 -0.017066 -0.785815 28 6 0 6.357687 -0.323842 0.655594 29 6 0 5.190544 0.387131 -1.349149 30 6 0 6.379751 0.236115 -0.627253 31 6 0 7.625950 0.652930 -1.204325 32 1 0 -1.530206 -1.997646 1.061665 33 1 0 -0.313033 1.081601 1.107526 34 1 0 -1.735203 0.429367 1.952616 35 1 0 -0.160317 -2.178853 -1.666834 36 1 0 -1.815096 -2.714635 -1.308513 37 1 0 -0.436388 -3.527067 -0.546715 38 1 0 -1.012709 1.183300 -1.366091 39 1 0 -2.758103 0.033330 -2.532451 40 1 0 -5.983044 -1.274863 0.985293 41 1 0 -5.163971 -0.273334 -3.113414 42 1 0 -3.613142 2.120621 2.212760 43 1 0 3.102494 -1.307201 3.218097 44 1 0 -2.866902 4.390563 -1.200558 45 1 0 5.152766 -1.174130 2.194922 46 1 0 3.064229 0.097045 -1.336150 47 1 0 7.280690 -0.446745 1.210513 48 1 0 5.210206 0.819995 -2.342849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599888 4.266376 6.292658 0.000000 5 N 5.073719 3.506613 6.083425 2.957298 0.000000 6 N 2.560114 5.326240 8.705739 3.094917 4.810889 7 N 5.960628 4.643309 6.400530 2.824592 1.353463 8 N 7.159217 4.713930 5.975943 4.773207 2.188179 9 N 9.348040 12.813872 15.748212 9.486650 11.058655 10 C 3.851059 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372484 2.392313 3.829918 12 C 3.663048 2.940651 6.368663 2.407092 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855133 14 C 3.920877 4.115321 6.398705 2.823901 5.019498 15 C 1.745048 4.151707 7.838998 3.014546 4.311849 16 C 5.234237 1.352251 3.588345 3.734385 3.369537 17 C 6.251299 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247145 9.962935 4.362999 5.656119 19 C 6.542568 2.333216 2.343797 4.864673 4.395153 20 C 7.400015 4.108183 2.353820 4.133914 4.586349 21 C 5.942849 3.576956 5.813203 4.189442 1.340487 22 C 1.715562 6.006580 10.146958 5.111237 5.867905 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622066 11.115766 5.148912 6.606790 25 C 7.097812 5.188743 6.301249 4.032983 2.089253 26 C 4.705642 8.724177 12.422787 6.530643 7.789050 27 C 4.968938 8.020904 11.039549 4.835891 6.609405 28 C 6.079628 9.992360 13.521553 7.446485 8.794826 29 C 6.287200 9.382045 12.256417 6.007845 7.765145 30 C 6.759447 10.288418 13.446886 7.222850 8.784906 31 C 8.190485 11.681288 14.707470 8.451270 10.023141 32 H 2.775282 2.360257 6.080106 3.304466 4.075738 33 H 3.334514 3.904170 7.419209 2.568646 2.075251 34 H 3.346028 2.317232 6.386494 3.352831 2.059631 35 H 4.387968 4.966482 6.945140 2.534410 5.202440 36 H 4.787591 3.924957 5.467799 3.116331 5.151491 37 H 3.827556 4.629334 7.092709 3.850253 5.928582 38 H 5.212914 4.584274 6.350718 0.972466 2.488877 39 H 6.458435 4.491683 4.493319 2.328601 3.847703 40 H 6.948983 2.570443 2.608375 5.836207 5.085342 41 H 8.352833 5.191097 2.597624 4.752809 5.391982 42 H 5.822921 3.152822 5.825062 4.845592 2.128035 43 H 2.452447 6.815652 11.105682 6.150801 6.683392 44 H 8.043867 6.190799 6.756450 4.633739 3.130106 45 H 4.439305 8.714739 12.667095 7.041135 8.081518 46 H 4.898188 7.387398 10.111359 3.882207 5.891601 47 H 6.780266 10.858738 14.518105 8.493269 9.731299 48 H 7.108248 9.845532 12.366831 6.148327 8.026277 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.979984 2.254793 0.000000 9 N 7.612547 10.697933 12.767921 0.000000 10 C 3.203382 2.980928 4.424073 10.334277 0.000000 11 C 2.491426 4.471349 5.864648 10.046160 1.558375 12 C 3.551072 2.430197 3.603350 10.353242 1.548997 13 C 4.652167 3.361870 4.203295 11.780237 1.536037 14 C 3.034521 5.407031 6.926098 10.127904 2.553815 15 C 1.297424 4.929543 6.487617 8.869556 2.546985 16 C 5.509465 4.205402 4.389559 12.885805 2.574306 17 C 5.475739 3.644352 4.509942 12.167572 2.548410 18 C 1.379284 6.027046 7.802505 6.864834 4.411186 19 C 6.842341 5.099606 4.859979 14.184190 3.864219 20 C 6.815252 4.634753 4.967911 13.523805 3.842657 21 C 6.049068 2.199935 1.323606 12.300817 3.533920 22 C 2.314160 6.502300 7.984989 7.766156 4.791661 23 C 7.380634 5.253418 5.111337 14.449639 4.328432 24 C 2.458210 6.738672 8.669570 5.389341 5.515960 25 C 6.440668 1.321884 1.355362 11.802731 4.085029 26 C 3.736024 7.974240 9.821085 4.831787 6.818795 27 C 2.841320 6.461805 8.566223 4.832345 5.546849 28 C 4.873830 8.820943 10.747518 3.509327 7.912046 29 C 4.223918 7.475552 9.609690 3.509790 6.841020 30 C 5.069627 8.599532 10.652017 2.595179 7.922537 31 C 6.470769 9.730508 11.798635 1.159993 9.244019 32 H 3.327947 4.961069 5.978735 10.940126 2.140769 33 H 2.963651 2.720370 4.198929 9.368026 2.164683 34 H 3.990788 3.305019 3.917093 10.997469 2.197734 35 H 2.808366 5.334549 7.110476 9.347121 2.829927 36 H 4.068580 5.512331 6.830480 11.091596 2.771296 37 H 3.275022 6.411621 7.883651 10.194414 3.500352 38 H 3.769358 1.992636 4.082498 9.652593 1.934927 39 H 5.246925 3.540004 4.826447 11.463834 2.713404 40 H 7.577860 5.922429 5.387628 15.027220 4.725769 41 H 7.554731 5.218247 5.569383 13.929804 4.711392 42 H 6.374995 3.227743 2.152822 12.896858 3.924970 43 H 3.356717 7.350418 8.732381 7.730779 5.807817 44 H 7.161899 2.101101 2.150388 12.001411 4.923958 45 H 4.091011 8.430839 10.131119 5.633759 7.126024 46 H 2.472401 5.646753 7.817632 5.650009 4.744189 47 H 5.836497 9.801968 11.669097 3.492051 8.899934 48 H 4.856335 7.560076 9.748460 3.492512 7.154013 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838012 4.492073 17 C 3.567043 3.638491 1.394848 3.628274 4.912626 18 C 3.672784 4.411551 5.890144 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861070 5.831811 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829763 2.528396 3.456395 6.032851 5.414018 22 C 3.915461 4.551055 6.181978 4.770539 2.436318 23 C 5.075500 5.073332 2.792495 5.193696 6.529358 24 C 4.941010 5.523376 7.021054 5.352713 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171750 26 C 6.160050 6.702876 8.326527 6.588487 4.722507 27 C 5.225861 5.710075 7.008862 5.442144 4.126439 28 C 7.353919 7.816503 9.424268 7.674046 5.972484 29 C 6.587245 6.980435 8.277339 6.710022 5.511133 30 C 7.538295 7.938143 9.403707 7.727682 6.302803 31 C 8.919001 9.261770 10.705439 9.041681 7.719909 32 H 1.093370 2.820464 2.635080 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184149 2.624529 34 H 2.746417 1.088995 2.863248 4.224677 3.072345 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424237 2.713672 3.780690 3.754837 39 H 3.754626 3.880245 2.130405 3.633758 4.938847 40 H 5.160706 5.067992 3.424296 5.641644 6.474511 41 H 5.625670 5.706039 3.422494 5.392158 7.024246 42 H 4.987944 2.864166 3.752783 6.272076 5.569090 43 H 4.950316 5.421671 7.181543 5.813789 3.495956 44 H 6.467530 4.458257 4.880721 7.254567 7.021152 45 H 6.338568 6.920593 8.607332 6.861683 4.845971 46 H 4.582866 5.062898 6.147768 4.727670 3.726418 47 H 8.289248 8.742237 10.415550 8.629919 6.866064 48 H 7.054409 7.379950 8.513132 7.064577 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512204 4.146601 6.838995 4.231647 4.779693 22 C 6.655547 7.280626 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769767 1.475712 9.254055 9.142608 25 C 4.684392 4.172360 7.311614 5.295860 4.835214 26 C 9.124104 9.134300 2.510020 10.489380 10.501547 27 C 8.073709 7.529188 2.484021 9.380176 8.907312 28 C 10.313387 10.123054 3.780481 11.671355 11.503165 29 C 9.392492 8.694720 3.763646 10.680739 10.061191 30 C 10.434971 9.928166 4.269691 11.759692 11.305401 31 C 11.782703 11.147542 5.704853 13.092407 12.514313 32 H 2.751628 3.851084 4.310075 3.981718 4.821308 33 H 4.138235 4.472326 3.619670 5.461279 5.724293 34 H 2.923689 4.160111 4.698733 4.202661 5.157697 35 H 4.564425 3.834089 4.110043 5.586306 4.990226 36 H 3.375766 3.006454 5.356515 4.162728 3.855263 37 H 4.557372 4.631750 4.321668 5.525824 5.585498 38 H 3.997465 2.872396 4.913054 5.045468 4.186750 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413435 4.633231 7.090507 4.059973 5.146712 43 H 7.572832 8.317695 2.212357 8.917990 9.575034 44 H 5.568864 4.711394 8.037543 6.063864 5.265446 45 H 9.262024 9.535379 2.740327 10.627910 10.875470 46 H 7.296756 6.558385 2.673253 8.561059 7.928151 47 H 11.252748 11.158061 4.654798 12.618372 12.535889 48 H 9.717824 8.765437 4.630818 10.952223 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793426 8.844269 0.000000 24 C 7.842931 2.537897 9.783399 0.000000 25 C 2.091282 7.716041 5.337623 8.015684 0.000000 26 C 8.968590 3.031571 11.090636 1.400532 9.218906 27 C 7.911833 3.763490 9.721587 1.400280 7.722777 28 C 9.999039 4.411665 12.189178 2.421699 10.037901 29 C 9.059608 4.946481 10.951933 2.422017 8.678014 30 C 10.040986 5.207938 12.127686 2.794163 9.793587 31 C 11.272979 6.619145 13.399381 4.229348 10.874163 32 H 4.832725 4.221108 4.846573 5.693976 5.970465 33 H 3.238960 3.841549 6.110554 4.617377 3.884532 34 H 2.644533 4.519188 5.146455 5.957284 4.136237 35 H 6.343417 4.880606 5.735325 4.918555 6.513548 36 H 6.019897 5.791776 4.337554 6.413326 6.495716 37 H 6.910561 4.657025 5.955677 5.393438 7.551916 38 H 3.704681 5.656233 5.087383 5.588689 3.184519 39 H 4.595926 7.261572 3.369160 7.389750 4.182955 40 H 4.722147 8.516184 2.161388 9.973694 6.026418 41 H 5.584132 9.420608 2.144251 9.811961 5.309039 42 H 1.080325 6.935554 4.875529 8.213561 3.150641 43 H 7.626823 1.079885 9.814518 2.942679 8.520623 44 H 3.135540 8.553135 5.900941 8.605757 1.080410 45 H 9.184262 2.744565 11.344297 2.162199 9.659348 46 H 7.222066 4.025512 8.807306 2.146580 6.913863 47 H 10.899172 5.074819 13.184701 3.404353 11.000437 48 H 9.326997 5.884775 11.093185 3.404988 8.707466 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149325 8.073746 7.527793 8.391041 33 H 5.757493 4.828281 6.832131 6.066869 6.965462 34 H 7.023434 6.362555 8.230702 7.672640 8.517368 35 H 6.212378 4.762235 7.163736 5.942803 7.048779 36 H 7.669821 6.423018 8.738878 7.661697 8.736508 37 H 6.492511 5.654619 7.606948 6.901247 7.786384 38 H 6.948160 5.177819 7.789828 6.254161 7.489427 39 H 8.782788 6.971159 9.663789 8.044027 9.336556 40 H 11.151004 10.207383 12.381711 11.535203 12.558744 41 H 11.193704 9.449229 12.122564 10.524487 11.819393 42 H 9.270888 8.448473 10.383525 9.653863 10.558170 43 H 2.929465 4.299341 4.257897 5.300042 5.282892 44 H 9.812731 8.162311 10.524446 8.998444 10.153261 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279847 3.311401 0.000000 34 H 9.881672 2.593493 1.778245 0.000000 35 H 8.298124 3.058454 4.283802 4.731120 0.000000 36 H 10.024206 2.492585 4.743928 4.530573 1.775881 37 H 9.105280 2.474359 4.898117 4.856639 1.774419 38 H 8.656437 4.034876 2.572678 3.479114 3.481536 39 H 10.486962 4.307002 4.508512 4.617251 3.520162 40 H 13.918172 4.511763 6.141407 4.678062 6.461820 41 H 12.964747 5.797308 6.571437 6.157508 5.546183 42 H 11.838403 4.756445 3.632055 2.540605 6.742309 43 H 6.622807 5.156436 4.671906 5.293432 5.938709 44 H 11.138665 6.907505 4.774802 5.187903 7.120411 45 H 4.583630 6.828219 6.012130 7.076301 6.644657 46 H 4.597356 5.589820 4.283317 5.827604 3.960651 47 H 2.675805 8.947589 7.746681 9.088708 8.163817 48 H 2.675811 8.059962 6.517645 8.175715 6.188102 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815711 0.000000 39 H 3.152554 4.691474 2.393580 0.000000 40 H 4.970541 6.179390 6.022939 4.948347 0.000000 41 H 4.520241 6.286872 4.733697 2.493945 4.298062 42 H 6.245961 7.042929 4.522057 5.254037 4.318845 43 H 6.830356 5.623638 6.644718 8.319401 9.355932 44 H 7.183439 8.308055 3.708365 4.557550 6.825345 45 H 7.949737 6.655188 7.500092 9.294507 11.201768 46 H 5.631529 5.100168 4.219274 5.944304 9.440570 47 H 9.706809 8.492910 8.836085 10.724626 13.291468 48 H 7.932108 7.348950 6.309574 8.009291 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041872 0.000000 43 H 10.463812 7.606605 0.000000 44 H 5.539628 4.166563 9.360701 0.000000 45 H 11.637221 9.364660 2.295258 10.334901 0.000000 46 H 8.426098 7.827957 4.765977 7.323319 4.294920 47 H 13.175583 11.237057 4.714668 11.497236 2.454834 48 H 10.460052 10.014823 6.315975 8.904688 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289784674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868615915 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3143. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2145 1031. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3143. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000552 -0.000003521 -0.000002282 2 9 0.000000389 -0.000002255 -0.000000373 3 9 -0.000000300 0.000002008 0.000000479 4 8 -0.000000250 0.000001655 0.000000648 5 7 0.000000277 -0.000001018 0.000003269 6 7 0.000000066 -0.000000450 -0.000001586 7 7 0.000000051 0.000000611 0.000003941 8 7 0.000000398 -0.000000802 0.000005651 9 7 -0.000000430 0.000001903 -0.000000523 10 6 -0.000000007 0.000000166 0.000000128 11 6 0.000000016 -0.000000383 -0.000001768 12 6 0.000000298 -0.000001394 0.000001509 13 6 -0.000000093 0.000000698 0.000000245 14 6 -0.000000255 0.000001151 -0.000003076 15 6 0.000000220 -0.000001184 -0.000001869 16 6 0.000000032 -0.000000597 0.000000010 17 6 -0.000000426 0.000002396 0.000000560 18 6 0.000000167 -0.000001515 -0.000001849 19 6 0.000000068 -0.000000152 0.000000047 20 6 -0.000000502 0.000002861 0.000000685 21 6 0.000000213 -0.000001406 0.000004186 22 6 0.000000544 -0.000003213 -0.000002160 23 6 -0.000000305 0.000001581 0.000000341 24 6 0.000000116 -0.000000794 -0.000001542 25 6 -0.000000156 0.000000579 0.000005718 26 6 0.000000242 -0.000001735 -0.000002031 27 6 -0.000000176 0.000000855 -0.000000820 28 6 0.000000128 -0.000001097 -0.000001621 29 6 -0.000000414 0.000001567 -0.000000631 30 6 -0.000000258 0.000000580 -0.000000990 31 6 0.000000047 0.000001433 -0.000000914 32 1 0.000000190 -0.000001388 -0.000002163 33 1 0.000000300 -0.000001463 0.000001612 34 1 0.000000457 -0.000002561 0.000001103 35 1 -0.000000432 0.000002170 -0.000002713 36 1 -0.000000369 0.000001739 -0.000003038 37 1 -0.000000216 0.000000705 -0.000004427 38 1 -0.000000296 0.000001802 0.000001913 39 1 -0.000000571 0.000003372 0.000000786 40 1 0.000000196 -0.000001163 -0.000000190 41 1 -0.000000709 0.000004208 0.000000947 42 1 0.000000601 -0.000002855 0.000003749 43 1 0.000000712 -0.000004352 -0.000002307 44 1 -0.000000127 0.000001584 0.000006576 45 1 0.000000482 -0.000003040 -0.000002603 46 1 -0.000000276 0.000001617 -0.000000462 47 1 0.000000295 -0.000001801 -0.000002142 48 1 -0.000000488 0.000002898 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000055 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= -2.73D-11 DEPred=-2.93D-12 R= 9.30D+00 Trust test= 9.30D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00133 0.00321 0.00359 0.00569 0.00588 Eigenvalues --- 0.00813 0.00919 0.01214 0.01375 0.01494 Eigenvalues --- 0.01712 0.01854 0.01933 0.02096 0.02101 Eigenvalues --- 0.02149 0.02158 0.02174 0.02194 0.02200 Eigenvalues --- 0.02214 0.02216 0.02219 0.02229 0.02250 Eigenvalues --- 0.02260 0.02277 0.02288 0.02314 0.02467 Eigenvalues --- 0.02510 0.02648 0.02727 0.03113 0.03901 Eigenvalues --- 0.04937 0.05111 0.05275 0.05546 0.05612 Eigenvalues --- 0.05695 0.05968 0.06422 0.06525 0.06894 Eigenvalues --- 0.07622 0.08344 0.08505 0.09317 0.12452 Eigenvalues --- 0.14646 0.15259 0.15733 0.15937 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16027 Eigenvalues --- 0.16042 0.16088 0.16190 0.16398 0.17141 Eigenvalues --- 0.17686 0.19343 0.19809 0.21960 0.22254 Eigenvalues --- 0.22773 0.22935 0.23362 0.23923 0.24105 Eigenvalues --- 0.24261 0.24736 0.24801 0.25007 0.25103 Eigenvalues --- 0.25316 0.25688 0.25857 0.26568 0.27307 Eigenvalues --- 0.28208 0.28925 0.29502 0.30764 0.31884 Eigenvalues --- 0.32472 0.32947 0.33668 0.34514 0.34537 Eigenvalues --- 0.34583 0.34598 0.34708 0.34900 0.35046 Eigenvalues --- 0.35476 0.35489 0.35554 0.35569 0.35649 Eigenvalues --- 0.35734 0.35772 0.36022 0.36088 0.36227 Eigenvalues --- 0.36386 0.40574 0.41461 0.42026 0.42708 Eigenvalues --- 0.43017 0.43565 0.44321 0.45708 0.46372 Eigenvalues --- 0.46612 0.46845 0.47571 0.47700 0.47856 Eigenvalues --- 0.48075 0.48954 0.49680 0.50171 0.52233 Eigenvalues --- 0.52651 0.53707 0.54873 0.56403 0.61145 Eigenvalues --- 0.65139 0.65494 1.29313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.37421747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16700 0.83300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 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0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 -0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92635 -0.00000 -0.00002 -0.00000 -0.00002 -2.92637 D90 0.21687 -0.00000 -0.00002 -0.00000 -0.00002 0.21685 D91 0.22991 -0.00000 -0.00002 -0.00000 -0.00002 0.22989 D92 -2.91005 -0.00000 -0.00002 -0.00000 -0.00002 -2.91007 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000011 0.000004 NO Predicted change in Energy=-1.281205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701316 2.596189 2 9 0 -3.549692 -0.999820 1.766524 3 9 0 -6.991859 -0.956861 -1.398989 4 8 0 -0.814831 0.236496 -1.265641 5 7 0 -2.119192 2.019122 0.700701 6 7 0 1.555773 -1.052692 0.249860 7 7 0 -1.848939 2.725768 -0.421564 8 7 0 -3.658774 3.572138 0.623540 9 7 0 8.633155 0.990297 -1.670488 10 6 0 -1.514149 -0.222365 -0.134586 11 6 0 -0.878715 -1.580855 0.288809 12 6 0 -1.367184 0.817511 1.004032 13 6 0 -2.998762 -0.433019 -0.467694 14 6 0 -0.818943 -2.561845 -0.886579 15 6 0 0.489499 -1.408402 0.897809 16 6 0 -3.943045 -0.806088 0.487335 17 6 0 -3.470910 -0.247485 -1.767022 18 6 0 2.659024 -0.984270 1.074834 19 6 0 -5.286139 -0.988402 0.208154 20 6 0 -4.810068 -0.419790 -2.100281 21 6 0 -3.203791 2.529744 1.300546 22 6 0 2.417580 -1.300376 2.383232 23 6 0 -5.695396 -0.787344 -1.100659 24 6 0 3.954075 -0.573988 0.498433 25 6 0 -2.799278 3.644589 -0.421938 26 6 0 5.152255 -0.726519 1.207366 27 6 0 3.990515 -0.017087 -0.785825 28 6 0 6.357685 -0.323825 0.655602 29 6 0 5.190548 0.387108 -1.349159 30 6 0 6.379753 0.236111 -0.627254 31 6 0 7.625952 0.652925 -1.204327 32 1 0 -1.530206 -1.997648 1.061661 33 1 0 -0.313033 1.081600 1.107529 34 1 0 -1.735203 0.429362 1.952618 35 1 0 -0.160315 -2.178848 -1.666838 36 1 0 -1.815094 -2.714632 -1.308519 37 1 0 -0.436387 -3.527064 -0.546722 38 1 0 -1.012711 1.183304 -1.366088 39 1 0 -2.758102 0.033334 -2.532452 40 1 0 -5.983044 -1.274864 0.985289 41 1 0 -5.163970 -0.273328 -3.113415 42 1 0 -3.613140 2.120617 2.212769 43 1 0 3.102493 -1.307199 3.218097 44 1 0 -2.866908 4.390565 -1.200547 45 1 0 5.152762 -1.174095 2.194937 46 1 0 3.064235 0.097009 -1.336166 47 1 0 7.280686 -0.446713 1.210528 48 1 0 5.210213 0.819956 -2.342866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599887 4.266376 6.292658 0.000000 5 N 5.073715 3.506611 6.083424 2.957298 0.000000 6 N 2.560114 5.326241 8.705740 3.094918 4.810891 7 N 5.960625 4.643307 6.400527 2.824592 1.353463 8 N 7.159212 4.713928 5.975944 4.773209 2.188179 9 N 9.348041 12.813874 15.748212 9.486652 11.058661 10 C 3.851057 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107308 6.372485 2.392313 3.829917 12 C 3.663044 2.940651 6.368663 2.407092 1.449619 13 C 5.014792 2.369919 4.133588 2.419612 2.855133 14 C 3.920879 4.115322 6.398706 2.823901 5.019499 15 C 1.745048 4.151707 7.838998 3.014546 4.311849 16 C 5.234236 1.352251 3.588345 3.734385 3.369536 17 C 6.251298 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247146 9.962935 4.362999 5.656119 19 C 6.542567 2.333216 2.343797 4.864673 4.395151 20 C 7.400014 4.108183 2.353820 4.133914 4.586349 21 C 5.942844 3.576955 5.813206 4.189443 1.340487 22 C 1.715562 6.006580 10.146957 5.111236 5.867902 23 C 7.497680 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622067 11.115766 5.148913 6.606792 25 C 7.097808 5.188740 6.301246 4.032984 2.089253 26 C 4.705642 8.724175 12.422787 6.530642 7.789043 27 C 4.968939 8.020908 11.039550 4.835895 6.609419 28 C 6.079628 9.992359 13.521553 7.446484 8.794821 29 C 6.287201 9.382050 12.256418 6.007849 7.765160 30 C 6.759448 10.288420 13.446887 7.222851 8.784911 31 C 8.190485 11.681290 14.707471 8.451272 10.023146 32 H 2.775283 2.360258 6.080106 3.304466 4.075737 33 H 3.334511 3.904170 7.419209 2.568645 2.075251 34 H 3.346024 2.317233 6.386495 3.352830 2.059631 35 H 4.387969 4.966483 6.945141 2.534411 5.202441 36 H 4.787592 3.924958 5.467800 3.116331 5.151491 37 H 3.827559 4.629335 7.092709 3.850254 5.928582 38 H 5.212912 4.584274 6.350716 0.972466 2.488877 39 H 6.458434 4.491683 4.493319 2.328601 3.847704 40 H 6.948982 2.570443 2.608375 5.836207 5.085340 41 H 8.352832 5.191097 2.597624 4.752809 5.391983 42 H 5.822915 3.152823 5.825067 4.845594 2.128035 43 H 2.452446 6.815651 11.105681 6.150799 6.683389 44 H 8.043863 6.190796 6.756446 4.633740 3.130106 45 H 4.439304 8.714736 12.667096 7.041132 8.081503 46 H 4.898189 7.387405 10.111361 3.882215 5.891627 47 H 6.780266 10.858736 14.518105 8.493267 9.731288 48 H 7.108249 9.845538 12.366832 6.148333 8.026299 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979986 2.254793 0.000000 9 N 7.612547 10.697942 12.767928 0.000000 10 C 3.203383 2.980928 4.424074 10.334279 0.000000 11 C 2.491426 4.471349 5.864649 10.046160 1.558375 12 C 3.551073 2.430197 3.603350 10.353246 1.548997 13 C 4.652168 3.361868 4.203296 11.780239 1.536037 14 C 3.034520 5.407031 6.926100 10.127901 2.553816 15 C 1.297424 4.929543 6.487617 8.869557 2.546984 16 C 5.509466 4.205399 4.389558 12.885806 2.574307 17 C 5.475739 3.644350 4.509945 12.167573 2.548410 18 C 1.379284 6.027048 7.802505 6.864834 4.411186 19 C 6.842342 5.099603 4.859978 14.184192 3.864219 20 C 6.815252 4.634750 4.967914 13.523805 3.842657 21 C 6.049070 2.199935 1.323606 12.300823 3.533921 22 C 2.314159 6.502299 7.984985 7.766157 4.791660 23 C 7.380635 5.253414 5.111338 14.449640 4.328432 24 C 2.458210 6.738675 8.669572 5.389341 5.515961 25 C 6.440671 1.321884 1.355362 11.802740 4.085029 26 C 3.736026 7.974234 9.821076 4.831787 6.818794 27 C 2.841318 6.461823 8.566240 4.832345 5.546853 28 C 4.873831 8.820940 10.747512 3.509327 7.912045 29 C 4.223917 7.475570 9.609707 3.509791 6.841024 30 C 5.069627 8.599539 10.652023 2.595179 7.922538 31 C 6.470769 9.730517 11.798642 1.159993 9.244021 32 H 3.327947 4.961069 5.978735 10.940126 2.140769 33 H 2.963653 2.720370 4.198929 9.368031 2.164683 34 H 3.990789 3.305019 3.917093 10.997472 2.197734 35 H 2.808365 5.334549 7.110477 9.347118 2.829927 36 H 4.068579 5.512330 6.830482 11.091593 2.771296 37 H 3.275021 6.411621 7.883652 10.194410 3.500352 38 H 3.769361 1.992636 4.082500 9.652598 1.934927 39 H 5.246926 3.540003 4.826450 11.463834 2.713404 40 H 7.577861 5.922425 5.387627 15.027221 4.725769 41 H 7.554732 5.218244 5.569386 13.929804 4.711392 42 H 6.374996 3.227743 2.152822 12.896862 3.924972 43 H 3.356717 7.350416 8.732376 7.730781 5.807816 44 H 7.161902 2.101101 2.150388 12.001422 4.923957 45 H 4.091014 8.430826 10.131100 5.633759 7.126021 46 H 2.472397 5.646782 7.817661 5.650009 4.744196 47 H 5.836499 9.801959 11.669084 3.492051 8.899932 48 H 4.856333 7.560102 9.748488 3.492512 7.154019 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838013 4.492073 17 C 3.567043 3.638492 1.394848 3.628274 4.912626 18 C 3.672784 4.411550 5.890145 4.293266 2.217670 19 C 4.447797 4.387818 2.448942 4.861071 5.831812 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829763 2.528396 3.456397 6.032852 5.414018 22 C 3.915461 4.551052 6.181977 4.770540 2.436318 23 C 5.075500 5.073332 2.792495 5.193696 6.529358 24 C 4.941010 5.523377 7.021054 5.352712 3.585949 25 C 5.612396 3.475148 4.082741 6.531267 6.171751 26 C 6.160052 6.702870 8.326526 6.588493 4.722508 27 C 5.225859 5.710086 7.008865 5.442135 4.126438 28 C 7.353920 7.816499 9.424267 7.674050 5.972485 29 C 6.587243 6.980445 8.277342 6.710014 5.511133 30 C 7.538295 7.938146 9.403708 7.727679 6.302803 31 C 8.919001 9.261773 10.705440 9.041679 7.719909 32 H 1.093370 2.820464 2.635080 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184149 2.624529 34 H 2.746416 1.088995 2.863249 4.224677 3.072344 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713671 3.780690 3.754838 39 H 3.754626 3.880245 2.130405 3.633757 4.938847 40 H 5.160706 5.067992 3.424296 5.641645 6.474512 41 H 5.625670 5.706039 3.422494 5.392158 7.024246 42 H 4.987945 2.864166 3.752786 6.272078 5.569089 43 H 4.950316 5.421668 7.181542 5.813790 3.495956 44 H 6.467530 4.458257 4.880720 7.254567 7.021153 45 H 6.338572 6.920582 8.607330 6.861695 4.845974 46 H 4.582862 5.062918 6.147772 4.727653 3.726416 47 H 8.289250 8.742229 10.415549 8.629926 6.866065 48 H 7.054406 7.379966 8.513136 7.064564 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796697 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512205 4.146605 6.838994 4.231648 4.779697 22 C 6.655546 7.280625 1.367524 8.010966 8.550802 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900538 7.769768 1.475712 9.254056 9.142608 25 C 4.684389 4.172359 7.311615 5.295857 4.835213 26 C 9.124103 9.134300 2.510021 10.489380 10.501547 27 C 8.073712 7.529190 2.484021 9.380179 8.907313 28 C 10.313386 10.123054 3.780481 11.671354 11.503165 29 C 9.392495 8.694722 3.763646 10.680741 10.061192 30 C 10.434972 9.928167 4.269691 11.759693 11.305401 31 C 11.782705 11.147543 5.704854 13.092408 12.514313 32 H 2.751628 3.851084 4.310076 3.981719 4.821308 33 H 4.138235 4.472326 3.619670 5.461279 5.724293 34 H 2.923690 4.160111 4.698732 4.202662 5.157698 35 H 4.564425 3.834089 4.110043 5.586307 4.990227 36 H 3.375767 3.006453 5.356515 4.162729 3.855263 37 H 4.557372 4.631749 4.321668 5.525825 5.585498 38 H 3.997464 2.872394 4.913055 5.045467 4.186749 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413438 4.633236 7.090505 4.059977 5.146718 43 H 7.572831 8.317694 2.212357 8.917989 9.575033 44 H 5.568861 4.711393 8.037545 6.063860 5.265444 45 H 9.262022 9.535379 2.740328 10.627909 10.875470 46 H 7.296761 6.558387 2.673253 8.561063 7.928153 47 H 11.252746 11.158061 4.654798 12.618371 12.535889 48 H 9.717829 8.765440 4.630818 10.952227 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887804 0.000000 23 C 4.793429 8.844268 0.000000 24 C 7.842932 2.537897 9.783399 0.000000 25 C 2.091282 7.716039 5.337621 8.015688 0.000000 26 C 8.968581 3.031570 11.090636 1.400532 9.218899 27 C 7.911848 3.763492 9.721589 1.400280 7.722795 28 C 9.999032 4.411664 12.189178 2.421699 10.037897 29 C 9.059623 4.946483 10.951935 2.422017 8.678033 30 C 10.040990 5.207939 12.127687 2.794163 9.793594 31 C 11.272984 6.619146 13.399382 4.229348 10.874172 32 H 4.832725 4.221108 4.846573 5.693976 5.970464 33 H 3.238959 3.841546 6.110554 4.617378 3.884532 34 H 2.644533 4.519184 5.146456 5.957285 4.136237 35 H 6.343418 4.880607 5.735326 4.918554 6.513549 36 H 6.019898 5.791777 4.337555 6.413325 6.495716 37 H 6.910561 4.657027 5.955677 5.393437 7.551916 38 H 3.704683 5.656232 5.087381 5.588691 3.184520 39 H 4.595930 7.261571 3.369160 7.389751 4.182956 40 H 4.722148 8.516183 2.161388 9.973694 6.026415 41 H 5.584135 9.420608 2.144251 9.811961 5.309039 42 H 1.080325 6.935549 4.875534 8.213561 3.150641 43 H 7.626818 1.079885 9.814517 2.942680 8.520619 44 H 3.135540 8.553133 5.900938 8.605761 1.080410 45 H 9.184244 2.744562 11.344297 2.162200 9.659332 46 H 7.222092 4.025514 8.807309 2.146580 6.913894 47 H 10.899159 5.074817 13.184700 3.404353 11.000426 48 H 9.327020 5.884778 11.093187 3.404988 8.707495 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803843 6.149324 8.073747 7.527792 8.391041 33 H 5.757486 4.828295 6.832126 6.066881 6.965466 34 H 7.023427 6.362564 8.230697 7.672649 8.517370 35 H 6.212384 4.762225 7.163740 5.942793 7.048777 36 H 7.669826 6.423010 8.738882 7.661688 8.736506 37 H 6.492519 5.654606 7.606953 6.901235 7.786381 38 H 6.948158 5.177829 7.789827 6.254170 7.489431 39 H 8.782788 6.971160 9.663789 8.044028 9.336556 40 H 11.151004 10.207386 12.381711 11.535205 12.558746 41 H 11.193705 9.449229 12.122564 10.524487 11.819393 42 H 9.270878 8.448486 10.383517 9.653876 10.558173 43 H 2.929463 4.299345 4.257897 5.300045 5.282894 44 H 9.812725 8.162331 10.524442 8.998465 10.153270 45 H 1.084261 3.402121 2.131748 3.872906 3.385107 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279851 3.311402 0.000000 34 H 9.881675 2.593493 1.778245 0.000000 35 H 8.298121 3.058454 4.283801 4.731120 0.000000 36 H 10.024203 2.492585 4.743928 4.530573 1.775881 37 H 9.105276 2.474359 4.898117 4.856639 1.774419 38 H 8.656441 4.034875 2.572678 3.479114 3.481536 39 H 10.486963 4.307002 4.508512 4.617251 3.520161 40 H 13.918174 4.511764 6.141407 4.678063 6.461821 41 H 12.964747 5.797308 6.571437 6.157508 5.546183 42 H 11.838406 4.756445 3.632054 2.540605 6.742311 43 H 6.622809 5.156436 4.671903 5.293428 5.938710 44 H 11.138675 6.907505 4.774802 5.187903 7.120412 45 H 4.583630 6.828222 6.012116 7.076288 6.644669 46 H 4.597356 5.589817 4.283341 5.827621 3.960630 47 H 2.675806 8.947590 7.746672 9.088699 8.163824 48 H 2.675811 8.059959 6.517663 8.175729 6.188086 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152553 4.691473 2.393579 0.000000 40 H 4.970542 6.179391 6.022938 4.948347 0.000000 41 H 4.520241 6.286871 4.733696 2.493945 4.298062 42 H 6.245964 7.042930 4.522058 5.254042 4.318848 43 H 6.830357 5.623641 6.644717 8.319399 9.355931 44 H 7.183439 8.308055 3.708366 4.557550 6.825340 45 H 7.949747 6.655205 7.500086 9.294507 11.201767 46 H 5.631514 5.100146 4.219292 5.944305 9.440575 47 H 9.706816 8.492921 8.836082 10.724626 13.291467 48 H 7.932095 7.348932 6.309588 8.009292 11.863975 41 42 43 44 45 41 H 0.000000 42 H 6.041877 0.000000 43 H 10.463810 7.606598 0.000000 44 H 5.539626 4.166563 9.360698 0.000000 45 H 11.637222 9.364640 2.295251 10.334886 0.000000 46 H 8.426098 7.827980 4.765981 7.323352 4.294920 47 H 13.175583 11.237042 4.714665 11.497226 2.454833 48 H 10.460052 10.014844 6.315979 8.904720 4.956935 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289187793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868019076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000570 -0.000003492 -0.000002305 2 9 0.000000382 -0.000002254 -0.000000381 3 9 -0.000000335 0.000002002 0.000000467 4 8 -0.000000266 0.000001653 0.000000641 5 7 0.000000240 -0.000000910 0.000003231 6 7 0.000000041 -0.000000434 -0.000001636 7 7 0.000000006 0.000000587 0.000004184 8 7 0.000000232 -0.000000730 0.000005663 9 7 -0.000000325 0.000001943 -0.000000572 10 6 -0.000000045 0.000000186 0.000000173 11 6 0.000000030 -0.000000394 -0.000001773 12 6 0.000000261 -0.000001298 0.000001515 13 6 -0.000000123 0.000000666 0.000000249 14 6 -0.000000265 0.000001166 -0.000003063 15 6 0.000000160 -0.000001198 -0.000001840 16 6 0.000000105 -0.000000572 -0.000000054 17 6 -0.000000395 0.000002387 0.000000608 18 6 0.000000212 -0.000001536 -0.000001782 19 6 0.000000045 -0.000000156 0.000000044 20 6 -0.000000482 0.000002866 0.000000665 21 6 0.000000400 -0.000001663 0.000004170 22 6 0.000000523 -0.000003224 -0.000002152 23 6 -0.000000285 0.000001573 0.000000385 24 6 0.000000123 -0.000000803 -0.000001548 25 6 -0.000000009 0.000000576 0.000005548 26 6 0.000000272 -0.000001818 -0.000002047 27 6 -0.000000162 0.000000950 -0.000000814 28 6 0.000000179 -0.000001112 -0.000001854 29 6 -0.000000272 0.000001668 -0.000000519 30 6 -0.000000112 0.000000621 -0.000001032 31 6 -0.000000339 0.000001304 -0.000000739 32 1 0.000000199 -0.000001394 -0.000002169 33 1 0.000000283 -0.000001479 0.000001615 34 1 0.000000473 -0.000002554 0.000001079 35 1 -0.000000433 0.000002165 -0.000002718 36 1 -0.000000366 0.000001739 -0.000003037 37 1 -0.000000213 0.000000700 -0.000004427 38 1 -0.000000274 0.000001790 0.000001905 39 1 -0.000000584 0.000003370 0.000000790 40 1 0.000000195 -0.000001162 -0.000000186 41 1 -0.000000714 0.000004206 0.000000942 42 1 0.000000570 -0.000002853 0.000003737 43 1 0.000000712 -0.000004355 -0.000002316 44 1 -0.000000147 0.000001626 0.000006562 45 1 0.000000488 -0.000003145 -0.000002642 46 1 -0.000000311 0.000001715 -0.000000428 47 1 0.000000275 -0.000001905 -0.000002182 48 1 -0.000000522 0.000002984 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001812 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 0.000000104 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= 2.14D-11 DEPred=-1.28D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00331 0.00368 0.00489 0.00585 Eigenvalues --- 0.00805 0.00952 0.01127 0.01412 0.01504 Eigenvalues --- 0.01681 0.01841 0.01935 0.02101 0.02101 Eigenvalues --- 0.02148 0.02158 0.02173 0.02196 0.02201 Eigenvalues --- 0.02211 0.02216 0.02217 0.02237 0.02250 Eigenvalues --- 0.02260 0.02276 0.02288 0.02312 0.02468 Eigenvalues --- 0.02510 0.02649 0.02737 0.03225 0.03888 Eigenvalues --- 0.04932 0.05076 0.05328 0.05551 0.05611 Eigenvalues --- 0.05691 0.06033 0.06457 0.06567 0.06890 Eigenvalues --- 0.07604 0.08296 0.08426 0.09323 0.12419 Eigenvalues --- 0.14713 0.14959 0.15477 0.15937 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16033 0.16083 0.16141 0.16378 0.17124 Eigenvalues --- 0.17605 0.19432 0.20012 0.21947 0.22243 Eigenvalues --- 0.22782 0.23067 0.23231 0.23793 0.23955 Eigenvalues --- 0.24236 0.24712 0.24752 0.24998 0.25092 Eigenvalues --- 0.25310 0.25690 0.25906 0.26446 0.27417 Eigenvalues --- 0.28202 0.29014 0.29485 0.30326 0.31858 Eigenvalues --- 0.32514 0.32708 0.33737 0.34387 0.34519 Eigenvalues --- 0.34542 0.34601 0.34679 0.34855 0.35068 Eigenvalues --- 0.35390 0.35490 0.35525 0.35573 0.35657 Eigenvalues --- 0.35731 0.35757 0.35995 0.36058 0.36205 Eigenvalues --- 0.36439 0.40257 0.41240 0.42002 0.42647 Eigenvalues --- 0.43074 0.43502 0.44348 0.45831 0.46019 Eigenvalues --- 0.46513 0.46851 0.47428 0.47662 0.47822 Eigenvalues --- 0.47946 0.49013 0.49712 0.50367 0.51871 Eigenvalues --- 0.52635 0.53678 0.54821 0.56326 0.60974 Eigenvalues --- 0.64687 0.65602 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.05543924D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25869 0.74131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 0.00000 0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 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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=-2.571994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701326 2.596186 2 9 0 -3.549688 -0.999808 1.766529 3 9 0 -6.991864 -0.956859 -1.398975 4 8 0 -0.814834 0.236487 -1.265650 5 7 0 -2.119185 2.019122 0.700691 6 7 0 1.555772 -1.052695 0.249858 7 7 0 -1.848939 2.725761 -0.421580 8 7 0 -3.658760 3.572146 0.623539 9 7 0 8.633152 0.990315 -1.670474 10 6 0 -1.514149 -0.222369 -0.134591 11 6 0 -0.878716 -1.580858 0.288806 12 6 0 -1.367178 0.817511 1.004023 13 6 0 -2.998763 -0.433021 -0.467694 14 6 0 -0.818945 -2.561851 -0.886581 15 6 0 0.489498 -1.408407 0.897807 16 6 0 -3.943045 -0.806082 0.487340 17 6 0 -3.470915 -0.247494 -1.767022 18 6 0 2.659022 -0.984274 1.074833 19 6 0 -5.286140 -0.988395 0.208163 20 6 0 -4.810073 -0.419797 -2.100277 21 6 0 -3.203775 2.529753 1.300545 22 6 0 2.417578 -1.300384 2.383230 23 6 0 -5.695400 -0.787344 -1.100650 24 6 0 3.954072 -0.573988 0.498434 25 6 0 -2.799275 3.644586 -0.421949 26 6 0 5.152254 -0.726533 1.207363 27 6 0 3.990511 -0.017068 -0.785815 28 6 0 6.357684 -0.323834 0.655602 29 6 0 5.190544 0.387131 -1.349146 30 6 0 6.379750 0.236121 -0.627246 31 6 0 7.625949 0.652939 -1.204316 32 1 0 -1.530208 -1.997650 1.061658 33 1 0 -0.313026 1.081598 1.107514 34 1 0 -1.735192 0.429366 1.952611 35 1 0 -0.160316 -2.178855 -1.666840 36 1 0 -1.815096 -2.714636 -1.308522 37 1 0 -0.436391 -3.527070 -0.546723 38 1 0 -1.012714 1.183294 -1.366101 39 1 0 -2.758108 0.033319 -2.532455 40 1 0 -5.983043 -1.274851 0.985302 41 1 0 -5.163978 -0.273342 -3.113410 42 1 0 -3.613116 2.120633 2.212774 43 1 0 3.102490 -1.307208 3.218095 44 1 0 -2.866909 4.390559 -1.200562 45 1 0 5.152762 -1.174124 2.194927 46 1 0 3.064230 0.097038 -1.336152 47 1 0 7.280686 -0.446734 1.210523 48 1 0 5.210208 0.819994 -2.342847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599892 4.266376 6.292658 0.000000 5 N 5.073720 3.506606 6.083425 2.957298 0.000000 6 N 2.560114 5.326238 8.705740 3.094920 4.810885 7 N 5.960634 4.643300 6.400520 2.824591 1.353463 8 N 7.159214 4.713924 5.975954 4.773213 2.188179 9 N 9.348040 12.813867 15.748216 9.486652 11.058644 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372484 2.392313 3.829918 12 C 3.663048 2.940649 6.368664 2.407091 1.449619 13 C 5.014791 2.369919 4.133588 2.419612 2.855133 14 C 3.920876 4.115329 6.398709 2.823899 5.019499 15 C 1.745048 4.151705 7.838997 3.014549 4.311848 16 C 5.234233 1.352251 3.588345 3.734385 3.369534 17 C 6.251298 3.613608 3.610504 2.745975 3.613077 18 C 2.534346 6.247140 9.962935 4.363002 5.656114 19 C 6.542563 2.333216 2.343797 4.864673 4.395150 20 C 7.400012 4.108183 2.353820 4.133915 4.586352 21 C 5.942845 3.576954 5.813217 4.189447 1.340487 22 C 1.715562 6.006574 10.146954 5.111241 5.867902 23 C 7.497676 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622061 11.115767 5.148915 6.606783 25 C 7.097814 5.188733 6.301244 4.032986 2.089253 26 C 4.705641 8.724170 12.422787 6.530646 7.789041 27 C 4.968938 8.020900 11.039553 4.835894 6.609399 28 C 6.079628 9.992353 13.521554 7.446488 8.794815 29 C 6.287201 9.382041 12.256421 6.007847 7.765138 30 C 6.759447 10.288412 13.446889 7.222852 8.784896 31 C 8.190485 11.681282 14.707474 8.451273 10.023130 32 H 2.775282 2.360261 6.080102 3.304466 4.075739 33 H 3.334520 3.904169 7.419210 2.568644 2.075251 34 H 3.346024 2.317231 6.386497 3.352830 2.059631 35 H 4.387967 4.966490 6.945148 2.534409 5.202440 36 H 4.787590 3.924969 5.467804 3.116327 5.151492 37 H 3.827554 4.629342 7.092711 3.850252 5.928582 38 H 5.212920 4.584271 6.350714 0.972466 2.488878 39 H 6.458435 4.491683 4.493319 2.328602 3.847709 40 H 6.948977 2.570443 2.608375 5.836207 5.085337 41 H 8.352830 5.191097 2.597624 4.752809 5.391986 42 H 5.822912 3.152825 5.825086 4.845599 2.128035 43 H 2.452447 6.815645 11.105677 6.150804 6.683389 44 H 8.043871 6.190789 6.756441 4.633741 3.130106 45 H 4.439304 8.714732 12.667094 7.041137 8.081508 46 H 4.898188 7.387396 10.111364 3.882210 5.891598 47 H 6.780266 10.858731 14.518105 8.493272 9.731287 48 H 7.108249 9.845528 12.366837 6.148330 8.026271 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979981 2.254793 0.000000 9 N 7.612547 10.697932 12.767907 0.000000 10 C 3.203382 2.980925 4.424077 10.334276 0.000000 11 C 2.491426 4.471348 5.864652 10.046161 1.558375 12 C 3.551066 2.430197 3.603350 10.353231 1.548997 13 C 4.652168 3.361863 4.203302 11.780238 1.536037 14 C 3.034522 5.407028 6.926105 10.127907 2.553815 15 C 1.297424 4.929545 6.487617 8.869557 2.546985 16 C 5.509464 4.205392 4.389561 12.885803 2.574307 17 C 5.475740 3.644347 4.509957 12.167577 2.548410 18 C 1.379284 6.027049 7.802499 6.864834 4.411185 19 C 6.842341 5.099595 4.859982 14.184190 3.864219 20 C 6.815253 4.634746 4.967927 13.523811 3.842657 21 C 6.049063 2.199935 1.323605 12.300799 3.533925 22 C 2.314159 6.502305 7.984982 7.766156 4.791661 23 C 7.380635 5.253408 5.111348 14.449643 4.328432 24 C 2.458210 6.738673 8.669561 5.389341 5.515959 25 C 6.440668 1.321884 1.355362 11.802726 4.085029 26 C 3.736025 7.974240 9.821072 4.831787 6.818794 27 C 2.841319 6.461808 8.566217 4.832345 5.546848 28 C 4.873831 8.820942 10.747503 3.509327 7.912044 29 C 4.223918 7.475553 9.609682 3.509791 6.841019 30 C 5.069628 8.599531 10.652005 2.595179 7.922535 31 C 6.470770 9.730508 11.798622 1.159993 9.244018 32 H 3.327947 4.961068 5.978737 10.940127 2.140769 33 H 2.963644 2.720373 4.198928 9.368012 2.164683 34 H 3.990779 3.305019 3.917092 10.997453 2.197734 35 H 2.808367 5.334546 7.110482 9.347124 2.829927 36 H 4.068580 5.512325 6.830489 11.091599 2.771295 37 H 3.275024 6.411618 7.883656 10.194420 3.500352 38 H 3.769363 1.992635 4.082503 9.652597 1.934927 39 H 5.246928 3.540003 4.826465 11.463841 2.713404 40 H 7.577860 5.922417 5.387628 15.027218 4.725769 41 H 7.554734 5.218241 5.569402 13.929813 4.711392 42 H 6.374987 3.227743 2.152822 12.896834 3.924977 43 H 3.356717 7.350424 8.732372 7.730779 5.807817 44 H 7.161902 2.101101 2.150388 12.001412 4.923957 45 H 4.091011 8.430838 10.131103 5.633759 7.126022 46 H 2.472400 5.646757 7.817631 5.650009 4.744188 47 H 5.836498 9.801966 11.669079 3.492051 8.899932 48 H 4.856335 7.560078 9.748455 3.492512 7.154012 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838018 4.492072 17 C 3.567041 3.638493 1.394848 3.628273 4.912626 18 C 3.672784 4.411544 5.890144 4.293267 2.217670 19 C 4.447797 4.387818 2.448942 4.861076 5.831810 20 C 4.744612 4.798035 2.438513 4.689409 6.168574 21 C 4.829766 2.528396 3.456404 6.032857 5.414016 22 C 3.915461 4.551051 6.181976 4.770539 2.436318 23 C 5.075499 5.073333 2.792495 5.193699 6.529357 24 C 4.941010 5.523368 7.021053 5.352715 3.585949 25 C 5.612396 3.475148 4.082741 6.531267 6.171752 26 C 6.160050 6.702866 8.326526 6.588491 4.722507 27 C 5.225861 5.710067 7.008863 5.442144 4.126439 28 C 7.353920 7.816492 9.424267 7.674050 5.972484 29 C 6.587245 6.980426 8.277340 6.710024 5.511133 30 C 7.538295 7.938132 9.403707 7.727684 6.302803 31 C 8.919002 9.261759 10.705439 9.041685 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624528 34 H 2.746416 1.088995 2.863250 4.224678 3.072340 35 H 2.167545 4.191448 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713669 3.780688 3.754842 39 H 3.754623 3.880247 2.130405 3.633753 4.938847 40 H 5.160707 5.067992 3.424296 5.641651 6.474510 41 H 5.625668 5.706041 3.422494 5.392157 7.024245 42 H 4.987949 2.864166 3.752797 6.272085 5.569085 43 H 4.950316 5.421667 7.181541 5.813790 3.495956 44 H 6.467530 4.458258 4.880717 7.254567 7.021155 45 H 6.338569 6.920583 8.607331 6.861688 4.845972 46 H 4.582865 5.062892 6.147769 4.727669 3.726417 47 H 8.289249 8.742225 10.415549 8.629924 6.866065 48 H 7.054409 7.379942 8.513134 7.064578 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796698 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512210 4.146617 6.838985 4.231655 4.779710 22 C 6.655543 7.280626 1.367524 8.010962 8.550802 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900534 7.769770 1.475712 9.254054 9.142610 25 C 4.684385 4.172363 7.311614 5.295852 4.835215 26 C 9.124101 9.134302 2.510020 10.489377 10.501549 27 C 8.073708 7.529192 2.484021 9.380177 8.907316 28 C 10.313383 10.123057 3.780481 11.671352 11.503168 29 C 9.392491 8.694725 3.763646 10.680739 10.061197 30 C 10.434969 9.928170 4.269691 11.759691 11.305406 31 C 11.782702 11.147547 5.704854 13.092407 12.514318 32 H 2.751628 3.851080 4.310075 3.981717 4.821303 33 H 4.138235 4.472326 3.619663 5.461279 5.724294 34 H 2.923690 4.160113 4.698722 4.202663 5.157700 35 H 4.564432 3.834092 4.110044 5.586314 4.990230 36 H 3.375776 3.006451 5.356516 4.162737 3.855262 37 H 4.557377 4.631747 4.321670 5.525830 5.585497 38 H 3.997461 2.872393 4.913060 5.045464 4.186747 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413449 4.633252 7.090491 4.059991 5.146737 43 H 7.572827 8.317694 2.212357 8.917984 9.575032 44 H 5.568855 4.711394 8.037547 6.063853 5.265444 45 H 9.262019 9.535380 2.740327 10.627906 10.875471 46 H 7.296756 6.558389 2.673253 8.561060 7.928156 47 H 11.252744 11.158064 4.654798 12.618369 12.535892 48 H 9.717824 8.765443 4.630818 10.952225 10.099602 21 22 23 24 25 21 C 0.000000 22 C 6.887798 0.000000 23 C 4.793440 8.844266 0.000000 24 C 7.842918 2.537897 9.783399 0.000000 25 C 2.091282 7.716042 5.337619 8.015683 0.000000 26 C 8.968573 3.031571 11.090636 1.400532 9.218902 27 C 7.911823 3.763491 9.721590 1.400280 7.722778 28 C 9.999020 4.411664 12.189179 2.421699 10.037896 29 C 9.059596 4.946481 10.951937 2.422017 8.678013 30 C 10.040970 5.207938 12.127689 2.794163 9.793584 31 C 11.272962 6.619145 13.399384 4.229348 10.874159 32 H 4.832729 4.221108 4.846569 5.693976 5.970465 33 H 3.238957 3.841548 6.110555 4.617366 3.884533 34 H 2.644532 4.519178 5.146458 5.957271 4.136236 35 H 6.343423 4.880606 5.735332 4.918557 6.513550 36 H 6.019906 5.791776 4.337559 6.413328 6.495716 37 H 6.910566 4.657026 5.955679 5.393441 7.551917 38 H 3.704686 5.656240 5.087379 5.588695 3.184522 39 H 4.595943 7.261573 3.369160 7.389755 4.182963 40 H 4.722152 8.516178 2.161388 9.973691 6.026408 41 H 5.584150 9.420608 2.144251 9.811964 5.309043 42 H 1.080325 6.935538 4.875552 8.213543 3.150641 43 H 7.626811 1.079885 9.814514 2.942679 8.520623 44 H 3.135540 8.553139 5.900933 8.605760 1.080410 45 H 9.184244 2.744564 11.344295 2.162200 9.659342 46 H 7.222061 4.025512 8.807310 2.146579 6.913867 47 H 10.899151 5.074818 13.184701 3.404353 11.000430 48 H 9.326987 5.884776 11.093190 3.404988 8.707467 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149325 8.073746 7.527793 8.391041 33 H 5.757481 4.828270 6.832118 6.066856 6.965449 34 H 7.023419 6.362544 8.230686 7.672628 8.517353 35 H 6.212381 4.762236 7.163739 5.942804 7.048782 36 H 7.669824 6.423019 8.738881 7.661698 8.736510 37 H 6.492517 5.654621 7.606954 6.901250 7.786390 38 H 6.948165 5.177824 7.789832 6.254165 7.489431 39 H 8.782792 6.971165 9.663794 8.044033 9.336562 40 H 11.151000 10.207382 12.381707 11.535202 12.558742 41 H 11.193708 9.449235 12.122569 10.524494 11.819400 42 H 9.270864 8.448458 10.383499 9.653846 10.558148 43 H 2.929464 4.299342 4.257897 5.300043 5.282892 44 H 9.812732 8.162316 10.524446 8.998448 10.153263 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279833 3.311405 0.000000 34 H 9.881657 2.593496 1.778245 0.000000 35 H 8.298127 3.058454 4.283797 4.731119 0.000000 36 H 10.024209 2.492585 4.743926 4.530576 1.775881 37 H 9.105286 2.474359 4.898116 4.856639 1.774419 38 H 8.656440 4.034876 2.572679 3.479114 3.481534 39 H 10.486969 4.306997 4.508513 4.617254 3.520161 40 H 13.918170 4.511763 6.141407 4.678063 6.461829 41 H 12.964755 5.797302 6.571438 6.157511 5.546186 42 H 11.838379 4.756451 3.632050 2.540603 6.742317 43 H 6.622807 5.156436 4.671905 5.293421 5.938709 44 H 11.138667 6.907504 4.774804 5.187902 7.120412 45 H 4.583630 6.828220 6.012120 7.076285 6.644661 46 H 4.597356 5.589819 4.283307 5.827595 3.960649 47 H 2.675805 8.947589 7.746668 9.088691 8.163821 48 H 2.675812 8.059961 6.517633 8.175704 6.188102 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152545 4.691468 2.393579 0.000000 40 H 4.970552 6.179397 6.022935 4.948347 0.000000 41 H 4.520237 6.286868 4.733694 2.493945 4.298062 42 H 6.245977 7.042937 4.522062 5.254057 4.318859 43 H 6.830357 5.623640 6.644725 8.319402 9.355925 44 H 7.183436 8.308054 3.708367 4.557555 6.825332 45 H 7.949741 6.655195 7.500096 9.294510 11.201763 46 H 5.631528 5.100167 4.219281 5.944310 9.440571 47 H 9.706813 8.492918 8.836089 10.724631 13.291464 48 H 7.932108 7.348952 6.309578 8.009298 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041897 0.000000 43 H 10.463811 7.606585 0.000000 44 H 5.539628 4.166563 9.360705 0.000000 45 H 11.637223 9.364634 2.295256 10.334900 0.000000 46 H 8.426104 7.827948 4.765978 7.323327 4.294920 47 H 13.175588 11.237028 4.714667 11.497235 2.454834 48 H 10.460061 10.014809 6.315975 8.904694 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290216859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869048237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2865 1257. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000536 -0.000003403 -0.000002291 2 9 0.000000374 -0.000002278 -0.000000393 3 9 -0.000000377 0.000001995 0.000000447 4 8 -0.000000284 0.000001645 0.000000579 5 7 0.000000203 -0.000000876 0.000003343 6 7 0.000000016 -0.000000384 -0.000001617 7 7 0.000000021 0.000000627 0.000004287 8 7 0.000000130 -0.000000819 0.000005568 9 7 -0.000000397 0.000001892 -0.000000564 10 6 -0.000000060 0.000000209 0.000000216 11 6 0.000000039 -0.000000400 -0.000001740 12 6 0.000000257 -0.000001270 0.000001493 13 6 -0.000000134 0.000000630 0.000000231 14 6 -0.000000274 0.000001152 -0.000003071 15 6 0.000000165 -0.000001267 -0.000001869 16 6 0.000000159 -0.000000536 -0.000000080 17 6 -0.000000399 0.000002404 0.000000614 18 6 0.000000261 -0.000001522 -0.000001773 19 6 0.000000005 -0.000000188 0.000000010 20 6 -0.000000473 0.000002882 0.000000661 21 6 0.000000448 -0.000001804 0.000004127 22 6 0.000000525 -0.000003258 -0.000002156 23 6 -0.000000227 0.000001559 0.000000451 24 6 0.000000110 -0.000000786 -0.000001547 25 6 0.000000080 0.000000692 0.000005537 26 6 0.000000253 -0.000001733 -0.000002028 27 6 -0.000000173 0.000000868 -0.000000810 28 6 0.000000139 -0.000001074 -0.000001721 29 6 -0.000000320 0.000001570 -0.000000603 30 6 -0.000000193 0.000000586 -0.000001017 31 6 -0.000000118 0.000001396 -0.000000816 32 1 0.000000218 -0.000001389 -0.000002160 33 1 0.000000292 -0.000001503 0.000001619 34 1 0.000000469 -0.000002552 0.000001064 35 1 -0.000000438 0.000002163 -0.000002716 36 1 -0.000000367 0.000001739 -0.000003042 37 1 -0.000000216 0.000000694 -0.000004429 38 1 -0.000000263 0.000001796 0.000001901 39 1 -0.000000560 0.000003410 0.000000814 40 1 0.000000206 -0.000001183 -0.000000182 41 1 -0.000000725 0.000004224 0.000000943 42 1 0.000000545 -0.000002863 0.000003725 43 1 0.000000713 -0.000004360 -0.000002323 44 1 -0.000000142 0.000001659 0.000006554 45 1 0.000000481 -0.000003043 -0.000002603 46 1 -0.000000290 0.000001626 -0.000000472 47 1 0.000000281 -0.000001811 -0.000002141 48 1 -0.000000495 0.000002884 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000069 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= -1.23D-11 DEPred=-2.57D-11 R= 4.77D-01 Trust test= 4.77D-01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00134 0.00316 0.00326 0.00553 0.00659 Eigenvalues --- 0.00826 0.00912 0.01260 0.01401 0.01492 Eigenvalues --- 0.01686 0.01837 0.01942 0.02088 0.02101 Eigenvalues --- 0.02149 0.02159 0.02167 0.02194 0.02200 Eigenvalues --- 0.02214 0.02216 0.02216 0.02231 0.02253 Eigenvalues --- 0.02259 0.02277 0.02288 0.02313 0.02470 Eigenvalues --- 0.02509 0.02618 0.02716 0.03149 0.03892 Eigenvalues --- 0.04934 0.05177 0.05288 0.05549 0.05612 Eigenvalues --- 0.05697 0.05973 0.06429 0.06532 0.06990 Eigenvalues --- 0.07591 0.08277 0.08531 0.09317 0.12507 Eigenvalues --- 0.14511 0.15166 0.15728 0.15948 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16026 Eigenvalues --- 0.16048 0.16095 0.16204 0.16379 0.17132 Eigenvalues --- 0.17491 0.19371 0.20117 0.21941 0.22212 Eigenvalues --- 0.22719 0.22874 0.23320 0.23890 0.24130 Eigenvalues --- 0.24167 0.24716 0.24774 0.25011 0.25243 Eigenvalues --- 0.25371 0.25795 0.25944 0.26530 0.27316 Eigenvalues --- 0.28247 0.28903 0.29533 0.30641 0.31814 Eigenvalues --- 0.32364 0.33031 0.33718 0.34513 0.34529 Eigenvalues --- 0.34576 0.34651 0.34781 0.34920 0.35034 Eigenvalues --- 0.35481 0.35488 0.35558 0.35574 0.35643 Eigenvalues --- 0.35719 0.35769 0.36018 0.36072 0.36222 Eigenvalues --- 0.36438 0.40526 0.41529 0.42011 0.42689 Eigenvalues --- 0.42953 0.43533 0.44209 0.45672 0.46396 Eigenvalues --- 0.46700 0.46922 0.47599 0.47697 0.47897 Eigenvalues --- 0.48091 0.48893 0.49676 0.50183 0.52181 Eigenvalues --- 0.52628 0.53644 0.54958 0.56417 0.61233 Eigenvalues --- 0.65261 0.65532 1.29339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.43800684D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68705 0.31295 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.102966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763183 -1.701291 2.596202 2 9 0 -3.549699 -0.999833 1.766520 3 9 0 -6.991848 -0.956876 -1.399014 4 8 0 -0.814826 0.236508 -1.265625 5 7 0 -2.119205 2.019127 0.700711 6 7 0 1.555776 -1.052684 0.249866 7 7 0 -1.848934 2.725783 -0.421543 8 7 0 -3.658809 3.572121 0.623521 9 7 0 8.633160 0.990262 -1.670513 10 6 0 -1.514149 -0.222357 -0.134574 11 6 0 -0.878712 -1.580844 0.288823 12 6 0 -1.367196 0.817518 1.004047 13 6 0 -2.998759 -0.433017 -0.467692 14 6 0 -0.818939 -2.561838 -0.886563 15 6 0 0.489503 -1.408388 0.897820 16 6 0 -3.943046 -0.806096 0.487329 17 6 0 -3.470901 -0.247478 -1.767021 18 6 0 2.659028 -0.984259 1.074838 19 6 0 -5.286137 -0.988417 0.208139 20 6 0 -4.810056 -0.419787 -2.100290 21 6 0 -3.203827 2.529729 1.300531 22 6 0 2.417587 -1.300356 2.383238 23 6 0 -5.695388 -0.787353 -1.100675 24 6 0 3.954079 -0.573985 0.498431 25 6 0 -2.799287 3.644590 -0.421936 26 6 0 5.152263 -0.726539 1.207353 27 6 0 3.990515 -0.017070 -0.785821 28 6 0 6.357694 -0.323854 0.655583 29 6 0 5.190548 0.387116 -1.349161 30 6 0 6.379757 0.236096 -0.627268 31 6 0 7.625957 0.652899 -1.204347 32 1 0 -1.530202 -1.997636 1.061677 33 1 0 -0.313047 1.081610 1.107551 34 1 0 -1.735219 0.429367 1.952629 35 1 0 -0.160313 -2.178842 -1.666823 36 1 0 -1.815091 -2.714628 -1.308500 37 1 0 -0.436381 -3.527056 -0.546703 38 1 0 -1.012704 1.183316 -1.366070 39 1 0 -2.758090 0.033351 -2.532445 40 1 0 -5.983045 -1.274887 0.985269 41 1 0 -5.163952 -0.273322 -3.113425 42 1 0 -3.613193 2.120591 2.212742 43 1 0 3.102501 -1.307175 3.218102 44 1 0 -2.866908 4.390571 -1.200542 45 1 0 5.152773 -1.174128 2.194918 46 1 0 3.064232 0.097043 -1.336152 47 1 0 7.280698 -0.446761 1.210498 48 1 0 5.210210 0.819975 -2.342864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447626 0.000000 3 F 8.755365 4.676626 0.000000 4 O 4.599879 4.266376 6.292658 0.000000 5 N 5.073712 3.506620 6.083427 2.957297 0.000000 6 N 2.560114 5.326247 8.705737 3.094912 4.810901 7 N 5.960615 4.643322 6.400546 2.824596 1.353464 8 N 7.159215 4.713928 5.975919 4.773198 2.188179 9 N 9.348040 12.813889 15.748204 9.486650 11.058690 10 C 3.851055 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107303 6.372484 2.392313 3.829917 12 C 3.663041 2.940655 6.368664 2.407092 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855134 14 C 3.920880 4.115307 6.398696 2.823906 5.019499 15 C 1.745048 4.151711 7.838999 3.014540 4.311851 16 C 5.234244 1.352251 3.588344 3.734385 3.369542 17 C 6.251301 3.613608 3.610504 2.745974 3.613071 18 C 2.534346 6.247156 9.962936 4.362992 5.656130 19 C 6.542577 2.333216 2.343797 4.864673 4.395157 20 C 7.400019 4.108183 2.353820 4.133914 4.586348 21 C 5.942850 3.576951 5.813179 4.189432 1.340487 22 C 1.715562 6.006593 10.146963 5.111227 5.867907 23 C 7.497688 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622079 11.115764 5.148907 6.606808 25 C 7.097802 5.188750 6.301249 4.032979 2.089253 26 C 4.705642 8.724191 12.422787 6.530638 7.789070 27 C 4.968938 8.020916 11.039544 4.835888 6.609428 28 C 6.079629 9.992376 13.521551 7.446482 8.794851 29 C 6.287200 9.382058 12.256409 6.007844 7.765174 30 C 6.759447 10.288433 13.446880 7.222848 8.784935 31 C 8.190485 11.681304 14.707463 8.451269 10.023173 32 H 2.775284 2.360251 6.080111 3.304466 4.075734 33 H 3.334500 3.904173 7.419210 2.568646 2.075250 34 H 3.346028 2.317237 6.386495 3.352831 2.059631 35 H 4.387970 4.966472 6.945127 2.534416 5.202443 36 H 4.787593 3.924937 5.467787 3.116340 5.151490 37 H 3.827561 4.629320 7.092701 3.850257 5.928581 38 H 5.212900 4.584277 6.350721 0.972466 2.488876 39 H 6.458434 4.491683 4.493319 2.328601 3.847698 40 H 6.948995 2.570444 2.608374 5.836208 5.085348 41 H 8.352836 5.191097 2.597624 4.752809 5.391979 42 H 5.822928 3.152807 5.825023 4.845581 2.128035 43 H 2.452447 6.815667 11.105690 6.150789 6.683393 44 H 8.043855 6.190808 6.756456 4.633736 3.130107 45 H 4.439305 8.714754 12.667097 7.041128 8.081534 46 H 4.898187 7.387408 10.111352 3.882205 5.891624 47 H 6.780267 10.858755 14.518104 8.493265 9.731324 48 H 7.108248 9.845544 12.366821 6.148328 8.026309 6 7 8 9 10 6 N 0.000000 7 N 5.130268 0.000000 8 N 6.979995 2.254793 0.000000 9 N 7.612546 10.697956 12.767971 0.000000 10 C 3.203385 2.980933 4.424063 10.334285 0.000000 11 C 2.491426 4.471352 5.864640 10.046159 1.558375 12 C 3.551085 2.430196 3.603349 10.353272 1.548997 13 C 4.652168 3.361881 4.203277 11.780240 1.536037 14 C 3.034516 5.407039 6.926085 10.127892 2.553816 15 C 1.297424 4.929541 6.487618 8.869556 2.546984 16 C 5.509468 4.205416 4.389547 12.885812 2.574307 17 C 5.475735 3.644361 4.509915 12.167564 2.548410 18 C 1.379284 6.027046 7.802521 6.864834 4.411188 19 C 6.842342 5.099622 4.859963 14.184194 3.864220 20 C 6.815248 4.634765 4.967881 13.523794 3.842657 21 C 6.049083 2.199935 1.323606 12.300868 3.533910 22 C 2.314160 6.502291 7.984999 7.766157 4.791660 23 C 7.380632 5.253433 5.111313 14.449634 4.328433 24 C 2.458210 6.738678 8.669596 5.389341 5.515964 25 C 6.440673 1.321884 1.355363 11.802765 4.085026 26 C 3.736024 7.974246 9.821116 4.831787 6.818799 27 C 2.841319 6.461819 8.566252 4.832345 5.546854 28 C 4.873830 8.820954 10.747556 3.509326 7.912052 29 C 4.223918 7.475570 9.609726 3.509791 6.841027 30 C 5.069627 8.599548 10.652058 2.595179 7.922543 31 C 6.470768 9.730529 11.798681 1.159993 9.244026 32 H 3.327947 4.961071 5.978724 10.940125 2.140769 33 H 2.963669 2.720365 4.198935 9.368063 2.164683 34 H 3.990805 3.305020 3.917095 10.997503 2.197734 35 H 2.808361 5.334558 7.110465 9.347107 2.829928 36 H 4.068576 5.512342 6.830462 11.091584 2.771296 37 H 3.275015 6.411627 7.883639 10.194395 3.500352 38 H 3.769355 1.992640 4.082490 9.652599 1.934928 39 H 5.246920 3.540009 4.826417 11.463821 2.713404 40 H 7.577863 5.922445 5.387618 15.027227 4.725770 41 H 7.554726 5.218257 5.569349 13.929787 4.711392 42 H 6.375013 3.227742 2.152822 12.896917 3.924956 43 H 3.356717 7.350406 8.732393 7.730780 5.807816 44 H 7.161901 2.101101 2.150388 12.001439 4.923956 45 H 4.091010 8.430841 10.131147 5.633759 7.126027 46 H 2.472401 5.646768 7.817657 5.650009 4.744194 47 H 5.836497 9.801978 11.669137 3.492051 8.899939 48 H 4.856335 7.560099 9.748499 3.492512 7.154020 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910887 3.075540 0.000000 15 C 1.507525 2.900564 3.870909 2.495294 0.000000 16 C 3.166983 3.088385 1.393891 3.838001 4.492076 17 C 3.567045 3.638490 1.394848 3.628274 4.912626 18 C 3.672783 4.411563 5.890146 4.293262 2.217670 19 C 4.447794 4.387821 2.448942 4.861058 5.831814 20 C 4.744616 4.798032 2.438513 4.689406 6.168575 21 C 4.829754 2.528396 3.456375 6.032837 5.414021 22 C 3.915461 4.551059 6.181980 4.770538 2.436318 23 C 5.075500 5.073333 2.792495 5.193688 6.529360 24 C 4.941009 5.523395 7.021055 5.352707 3.585949 25 C 5.612393 3.475147 4.082740 6.531264 6.171749 26 C 6.160049 6.702894 8.326529 6.588480 4.722506 27 C 5.225861 5.710099 7.008863 5.442136 4.126439 28 C 7.353918 7.816526 9.424270 7.674037 5.972484 29 C 6.587244 6.980461 8.277340 6.710013 5.511133 30 C 7.538294 7.938169 9.403709 7.727671 6.302803 31 C 8.919000 9.261798 10.705440 9.041670 7.719909 32 H 1.093369 2.820458 2.635083 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184153 2.624531 34 H 2.746416 1.088995 2.863249 4.224676 3.072353 35 H 2.167545 4.191454 3.541552 1.090542 2.755586 36 H 2.171109 4.245532 2.704400 1.092563 3.447502 37 H 2.163677 4.706013 4.018096 1.092474 2.726291 38 H 3.224470 2.424237 2.713674 3.780695 3.754831 39 H 3.754630 3.880243 2.130405 3.633764 4.938845 40 H 5.160703 5.067995 3.424296 5.641629 6.474515 41 H 5.625672 5.706038 3.422494 5.392157 7.024245 42 H 4.987932 2.864165 3.752754 6.272055 5.569095 43 H 4.950316 5.421674 7.181546 5.813789 3.495956 44 H 6.467529 4.458257 4.880722 7.254567 7.021149 45 H 6.338567 6.920608 8.607335 6.861677 4.845971 46 H 4.582866 5.062921 6.147767 4.727663 3.726417 47 H 8.289247 8.742259 10.415553 8.629910 6.866064 48 H 7.054409 7.379979 8.513132 7.064567 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630557 6.796693 0.000000 19 C 1.383865 2.783043 7.992298 0.000000 20 C 2.756214 1.390717 8.135556 2.424631 0.000000 21 C 3.512189 4.146575 6.839015 4.231629 4.779665 22 C 6.655555 7.280624 1.367524 8.010975 8.550803 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900543 7.769763 1.475712 9.254059 9.142603 25 C 4.684395 4.172351 7.311619 5.295864 4.835207 26 C 9.124112 9.134296 2.510021 10.489386 10.501543 27 C 8.073714 7.529181 2.484021 9.380178 8.907303 28 C 10.313395 10.123049 3.780481 11.671360 11.503159 29 C 9.392497 8.694712 3.763646 10.680740 10.061181 30 C 10.434978 9.928160 4.269690 11.759695 11.305392 31 C 11.782710 11.147535 5.704853 13.092410 12.514303 32 H 2.751629 3.851091 4.310076 3.981721 4.821315 33 H 4.138237 4.472325 3.619684 5.461281 5.724293 34 H 2.923691 4.160110 4.698751 4.202663 5.157697 35 H 4.564414 3.834084 4.110038 5.586293 4.990218 36 H 3.375750 3.006456 5.356512 4.162711 3.855261 37 H 4.557361 4.631751 4.321662 5.525813 5.585497 38 H 3.997468 2.872397 4.913047 5.045472 4.186752 39 H 3.350796 1.082977 6.587350 3.865984 2.145380 40 H 2.151582 3.865429 8.647422 1.082440 3.409952 41 H 3.839257 2.163306 8.902022 3.399864 1.083115 42 H 3.413407 4.633196 7.090534 4.059939 5.146673 43 H 7.572842 8.317694 2.212357 8.918001 9.575035 44 H 5.568871 4.711390 8.037544 6.063873 5.265445 45 H 9.262032 9.535376 2.740328 10.627917 10.875468 46 H 7.296759 6.558377 2.673252 8.561058 7.928141 47 H 11.252757 11.158057 4.654798 12.618378 12.535884 48 H 9.717829 8.765428 4.630817 10.952223 10.099583 21 22 23 24 25 21 C 0.000000 22 C 6.887822 0.000000 23 C 4.793402 8.844274 0.000000 24 C 7.842960 2.537897 9.783398 0.000000 25 C 2.091282 7.716039 5.337622 8.015697 0.000000 26 C 8.968624 3.031572 11.090637 1.400532 9.218921 27 C 7.911865 3.763490 9.721583 1.400280 7.722796 28 C 9.999079 4.411666 12.189178 2.421699 10.037922 29 C 9.059647 4.946481 10.951928 2.422017 8.678038 30 C 10.041029 5.207939 12.127683 2.794163 9.793612 31 C 11.273027 6.619146 13.399377 4.229348 10.874194 32 H 4.832713 4.221109 4.846579 5.693976 5.970461 33 H 3.238966 3.841549 6.110555 4.617400 3.884532 34 H 2.644535 4.519199 5.146456 5.957308 4.136238 35 H 6.343407 4.880605 5.735313 4.918548 6.513546 36 H 6.019877 5.791775 4.337543 6.413320 6.495714 37 H 6.910548 4.657025 5.955670 5.393428 7.551913 38 H 3.704674 5.656220 5.087386 5.588685 3.184515 39 H 4.595900 7.261566 3.369160 7.389742 4.182941 40 H 4.722134 8.516195 2.161388 9.973701 6.026425 41 H 5.584102 9.420607 2.144251 9.811952 5.309029 42 H 1.080325 6.935578 4.875490 8.213598 3.150641 43 H 7.626840 1.079885 9.814525 2.942679 8.520619 44 H 3.135540 8.553128 5.900947 8.605764 1.080410 45 H 9.184294 2.744566 11.344299 2.162199 9.659359 46 H 7.222093 4.025511 8.807301 2.146579 6.913880 47 H 10.899215 5.074820 13.184701 3.404353 11.000459 48 H 9.327036 5.884775 11.093178 3.404988 8.707494 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149325 8.073745 7.527793 8.391040 33 H 5.757515 4.828312 6.832158 6.066903 6.965494 34 H 7.023459 6.362581 8.230730 7.672670 8.517398 35 H 6.212370 4.762226 7.163726 5.942791 7.048768 36 H 7.669814 6.423011 8.738869 7.661687 8.736498 37 H 6.492500 5.654607 7.606934 6.901232 7.786369 38 H 6.948156 5.177820 7.789827 6.254164 7.489429 39 H 8.782779 6.971148 9.663779 8.044014 9.336544 40 H 11.151014 10.207387 12.381720 11.535207 12.558751 41 H 11.193696 9.449216 12.122553 10.524471 11.819379 42 H 9.270931 8.448511 10.383575 9.653908 10.558220 43 H 2.929467 4.299341 4.257899 5.300042 5.282893 44 H 9.812740 8.162324 10.524460 8.998463 10.153281 45 H 1.084260 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797726 0.000000 33 H 8.279882 3.311394 0.000000 34 H 9.881704 2.593486 1.778245 0.000000 35 H 8.298111 3.058454 4.283810 4.731122 0.000000 36 H 10.024194 2.492585 4.743930 4.530568 1.775881 37 H 9.105262 2.474359 4.898119 4.856637 1.774419 38 H 8.656440 4.034875 2.572676 3.479114 3.481541 39 H 10.486950 4.307010 4.508510 4.617249 3.520162 40 H 13.918179 4.511764 6.141410 4.678065 6.461805 41 H 12.964731 5.797316 6.571436 6.157506 5.546176 42 H 11.838458 4.756427 3.632064 2.540606 6.742293 43 H 6.622808 5.156437 4.671903 5.293442 5.938708 44 H 11.138690 6.907503 4.774800 5.187904 7.120411 45 H 4.583630 6.828218 6.012146 7.076322 6.644651 46 H 4.597356 5.589820 4.283348 5.827629 3.960642 47 H 2.675805 8.947588 7.746707 9.088736 8.163807 48 H 2.675812 8.059961 6.517682 8.175746 6.188089 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980089 4.815715 0.000000 39 H 3.152567 4.691482 2.393580 0.000000 40 H 4.970520 6.179376 6.022943 4.948347 0.000000 41 H 4.520243 6.286873 4.733699 2.493944 4.298062 42 H 6.245931 7.042910 4.522047 5.254005 4.318815 43 H 6.830356 5.623639 6.644704 8.319395 9.355947 44 H 7.183441 8.308054 3.708362 4.557540 6.825357 45 H 7.949730 6.655178 7.500086 9.294500 11.201779 46 H 5.631523 5.100158 4.219276 5.944292 9.440573 47 H 9.706800 8.492896 8.836084 10.724617 13.291479 48 H 7.932098 7.348935 6.309580 8.009277 11.863974 41 42 43 44 45 41 H 0.000000 42 H 6.041831 0.000000 43 H 10.463810 7.606633 0.000000 44 H 5.539624 4.166564 9.360692 0.000000 45 H 11.637215 9.364702 2.295261 10.334906 0.000000 46 H 8.426083 7.827988 4.765976 7.323331 4.294920 47 H 13.175573 11.237110 4.714670 11.497252 2.454834 48 H 10.460034 10.014867 6.315975 8.904711 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627177 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288499727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867330579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 4.31D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000487 -0.000003484 -0.000002398 2 9 0.000000380 -0.000002257 -0.000000324 3 9 -0.000000394 0.000002005 0.000000441 4 8 -0.000000298 0.000001721 0.000000685 5 7 -0.000000110 -0.000000850 0.000003026 6 7 -0.000000021 -0.000000553 -0.000001453 7 7 0.000000076 0.000000437 0.000003916 8 7 0.000000437 -0.000000822 0.000005705 9 7 -0.000000512 0.000001893 -0.000000493 10 6 -0.000000022 0.000000040 0.000000280 11 6 0.000000024 -0.000000297 -0.000001851 12 6 0.000000347 -0.000001331 0.000001383 13 6 -0.000000152 0.000000729 0.000000145 14 6 -0.000000275 0.000001141 -0.000003128 15 6 0.000000266 -0.000001172 -0.000001816 16 6 0.000000268 -0.000000565 0.000000080 17 6 -0.000000415 0.000002467 0.000000582 18 6 0.000000235 -0.000001424 -0.000001741 19 6 -0.000000172 -0.000000142 -0.000000128 20 6 -0.000000498 0.000002831 0.000000679 21 6 0.000000494 -0.000001536 0.000004330 22 6 0.000000605 -0.000003279 -0.000002174 23 6 -0.000000128 0.000001589 0.000000466 24 6 0.000000167 -0.000000887 -0.000001558 25 6 -0.000000011 0.000000489 0.000005756 26 6 0.000000271 -0.000001713 -0.000002144 27 6 -0.000000178 0.000000951 -0.000000868 28 6 -0.000000030 -0.000001102 -0.000001812 29 6 -0.000000233 0.000001529 -0.000000422 30 6 -0.000000124 0.000000662 -0.000001084 31 6 -0.000000062 0.000001380 -0.000000854 32 1 0.000000195 -0.000001448 -0.000002115 33 1 0.000000292 -0.000001429 0.000001639 34 1 0.000000402 -0.000002553 0.000001099 35 1 -0.000000445 0.000002168 -0.000002684 36 1 -0.000000386 0.000001722 -0.000003050 37 1 -0.000000192 0.000000702 -0.000004464 38 1 -0.000000237 0.000001852 0.000001903 39 1 -0.000000606 0.000003333 0.000000775 40 1 0.000000237 -0.000001161 -0.000000165 41 1 -0.000000710 0.000004208 0.000000966 42 1 0.000000497 -0.000002794 0.000003764 43 1 0.000000736 -0.000004330 -0.000002325 44 1 -0.000000174 0.000001607 0.000006563 45 1 0.000000474 -0.000003091 -0.000002537 46 1 -0.000000294 0.000001644 -0.000000460 47 1 0.000000299 -0.000001829 -0.000002125 48 1 -0.000000511 0.000002946 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000065 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= -6.37D-12 DEPred=-3.10D-11 R= 2.05D-01 Trust test= 2.05D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00160 0.00321 0.00357 0.00535 0.00595 Eigenvalues --- 0.00818 0.00928 0.01168 0.01378 0.01500 Eigenvalues --- 0.01707 0.01846 0.01937 0.02096 0.02101 Eigenvalues --- 0.02144 0.02157 0.02168 0.02195 0.02202 Eigenvalues --- 0.02214 0.02215 0.02222 0.02229 0.02251 Eigenvalues --- 0.02259 0.02277 0.02288 0.02313 0.02463 Eigenvalues --- 0.02509 0.02642 0.02727 0.03113 0.03895 Eigenvalues --- 0.04934 0.05105 0.05279 0.05534 0.05611 Eigenvalues --- 0.05691 0.06012 0.06421 0.06537 0.06915 Eigenvalues --- 0.07616 0.08312 0.08429 0.09316 0.12420 Eigenvalues --- 0.14760 0.15034 0.15591 0.15941 0.15996 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16037 0.16080 0.16152 0.16383 0.17129 Eigenvalues --- 0.17553 0.19459 0.19701 0.21965 0.22252 Eigenvalues --- 0.22808 0.23017 0.23350 0.23904 0.24010 Eigenvalues --- 0.24178 0.24736 0.24788 0.24986 0.25096 Eigenvalues --- 0.25386 0.25702 0.25871 0.26511 0.27297 Eigenvalues --- 0.28200 0.28889 0.29507 0.30583 0.31851 Eigenvalues --- 0.32571 0.32694 0.33312 0.34474 0.34517 Eigenvalues --- 0.34537 0.34586 0.34674 0.34855 0.35065 Eigenvalues --- 0.35425 0.35489 0.35533 0.35572 0.35656 Eigenvalues --- 0.35740 0.35751 0.36009 0.36061 0.36216 Eigenvalues --- 0.36286 0.40369 0.41355 0.41996 0.42679 Eigenvalues --- 0.43001 0.43512 0.44396 0.45829 0.46234 Eigenvalues --- 0.46503 0.46839 0.47457 0.47679 0.47853 Eigenvalues --- 0.47940 0.48972 0.49756 0.50211 0.51908 Eigenvalues --- 0.52623 0.53677 0.54867 0.56365 0.60951 Eigenvalues --- 0.64890 0.64944 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.63771791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70046 0.29954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92635 -0.00000 -0.00000 -0.00001 -0.00001 -2.92636 D90 0.21687 0.00000 -0.00000 -0.00001 -0.00001 0.21686 D91 0.22992 0.00000 -0.00000 -0.00001 -0.00001 0.22990 D92 -2.91005 0.00000 -0.00000 -0.00001 -0.00001 -2.91006 D93 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.607361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701305 2.596192 2 9 0 -3.549693 -0.999827 1.766522 3 9 0 -6.991856 -0.956868 -1.398996 4 8 0 -0.814831 0.236501 -1.265637 5 7 0 -2.119198 2.019123 0.700703 6 7 0 1.555775 -1.052690 0.249861 7 7 0 -1.848942 2.725771 -0.421560 8 7 0 -3.658783 3.572136 0.623539 9 7 0 8.633160 0.990281 -1.670495 10 6 0 -1.514150 -0.222362 -0.134583 11 6 0 -0.878714 -1.580851 0.288812 12 6 0 -1.367189 0.817513 1.004036 13 6 0 -2.998761 -0.433019 -0.467694 14 6 0 -0.818940 -2.561842 -0.886577 15 6 0 0.489501 -1.408397 0.897812 16 6 0 -3.943045 -0.806092 0.487333 17 6 0 -3.470909 -0.247483 -1.767022 18 6 0 2.659025 -0.984265 1.074835 19 6 0 -5.286138 -0.988410 0.208149 20 6 0 -4.810066 -0.419789 -2.100284 21 6 0 -3.203800 2.529742 1.300545 22 6 0 2.417581 -1.300365 2.383234 23 6 0 -5.695394 -0.787349 -1.100663 24 6 0 3.954076 -0.573987 0.498432 25 6 0 -2.799284 3.644589 -0.421936 26 6 0 5.152258 -0.726524 1.207363 27 6 0 3.990516 -0.017082 -0.785824 28 6 0 6.357688 -0.323834 0.655598 29 6 0 5.190551 0.387108 -1.349160 30 6 0 6.379756 0.236104 -0.627258 31 6 0 7.625956 0.652913 -1.204332 32 1 0 -1.530204 -1.997645 1.061664 33 1 0 -0.313039 1.081604 1.107535 34 1 0 -1.735209 0.429363 1.952621 35 1 0 -0.160313 -2.178843 -1.666836 36 1 0 -1.815092 -2.714630 -1.308516 37 1 0 -0.436382 -3.527060 -0.546720 38 1 0 -1.012711 1.183309 -1.366083 39 1 0 -2.758101 0.033341 -2.532450 40 1 0 -5.983043 -1.274876 0.985283 41 1 0 -5.163967 -0.273326 -3.113417 42 1 0 -3.613152 2.120614 2.212767 43 1 0 3.102493 -1.307186 3.218099 44 1 0 -2.866913 4.390566 -1.200545 45 1 0 5.152765 -1.174103 2.194933 46 1 0 3.064236 0.097019 -1.336163 47 1 0 7.280690 -0.446729 1.210521 48 1 0 5.210215 0.819959 -2.342866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599884 4.266376 6.292659 0.000000 5 N 5.073712 3.506615 6.083424 2.957297 0.000000 6 N 2.560114 5.326243 8.705740 3.094918 4.810896 7 N 5.960621 4.643311 6.400529 2.824591 1.353463 8 N 7.159210 4.713932 5.975943 4.773208 2.188179 9 N 9.348041 12.813880 15.748213 9.486655 11.058675 10 C 3.851055 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372485 2.392313 3.829917 12 C 3.663041 2.940652 6.368663 2.407092 1.449619 13 C 5.014792 2.369920 4.133588 2.419612 2.855133 14 C 3.920880 4.115317 6.398704 2.823903 5.019498 15 C 1.745048 4.151707 7.838999 3.014544 4.311850 16 C 5.234236 1.352251 3.588345 3.734385 3.369538 17 C 6.251298 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247148 9.962936 4.362998 5.656123 19 C 6.542568 2.333216 2.343797 4.864673 4.395153 20 C 7.400014 4.108183 2.353820 4.133915 4.586348 21 C 5.942843 3.576959 5.813204 4.189442 1.340487 22 C 1.715562 6.006581 10.146958 5.111233 5.867903 23 C 7.497681 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622070 11.115767 5.148913 6.606799 25 C 7.097804 5.188745 6.301247 4.032983 2.089253 26 C 4.705641 8.724179 12.422788 6.530642 7.789053 27 C 4.968939 8.020911 11.039551 4.835896 6.609426 28 C 6.079628 9.992363 13.521554 7.446486 8.794833 29 C 6.287201 9.382053 12.256418 6.007850 7.765168 30 C 6.759448 10.288424 13.446887 7.222853 8.784922 31 C 8.190485 11.681295 14.707471 8.451274 10.023159 32 H 2.775283 2.360255 6.080107 3.304466 4.075737 33 H 3.334506 3.904171 7.419209 2.568645 2.075250 34 H 3.346023 2.317234 6.386494 3.352831 2.059631 35 H 4.387971 4.966480 6.945138 2.534412 5.202441 36 H 4.787593 3.924952 5.467797 3.116334 5.151491 37 H 3.827561 4.629330 7.092708 3.850254 5.928581 38 H 5.212908 4.584275 6.350717 0.972466 2.488876 39 H 6.458434 4.491683 4.493319 2.328602 3.847701 40 H 6.948984 2.570443 2.608375 5.836208 5.085343 41 H 8.352832 5.191097 2.597624 4.752810 5.391980 42 H 5.822915 3.152827 5.825064 4.845593 2.128035 43 H 2.452447 6.815654 11.105682 6.150796 6.683388 44 H 8.043859 6.190801 6.756448 4.633738 3.130106 45 H 4.439304 8.714739 12.667096 7.041132 8.081513 46 H 4.898189 7.387407 10.111361 3.882215 5.891630 47 H 6.780266 10.858741 14.518105 8.493269 9.731302 48 H 7.108249 9.845541 12.366832 6.148335 8.026307 6 7 8 9 10 6 N 0.000000 7 N 5.130270 0.000000 8 N 6.979991 2.254793 0.000000 9 N 7.612547 10.697954 12.767945 0.000000 10 C 3.203385 2.980928 4.424073 10.334283 0.000000 11 C 2.491426 4.471349 5.864649 10.046160 1.558375 12 C 3.551079 2.430197 3.603350 10.353258 1.548997 13 C 4.652169 3.361869 4.203295 11.780242 1.536037 14 C 3.034518 5.407032 6.926099 10.127896 2.553816 15 C 1.297424 4.929543 6.487618 8.869556 2.546985 16 C 5.509467 4.205402 4.389560 12.885810 2.574306 17 C 5.475740 3.644349 4.509941 12.167574 2.548410 18 C 1.379284 6.027050 7.802510 6.864834 4.411187 19 C 6.842342 5.099606 4.859980 14.184194 3.864219 20 C 6.815252 4.634750 4.967909 13.523806 3.842658 21 C 6.049076 2.199935 1.323606 12.300839 3.533921 22 C 2.314159 6.502297 7.984986 7.766157 4.791659 23 C 7.380635 5.253416 5.111337 14.449641 4.328432 24 C 2.458210 6.738680 8.669580 5.389341 5.515963 25 C 6.440674 1.321884 1.355362 11.802755 4.085028 26 C 3.736025 7.974242 9.821088 4.831787 6.818796 27 C 2.841319 6.461827 8.566246 4.832345 5.546855 28 C 4.873831 8.820949 10.747526 3.509327 7.912049 29 C 4.223917 7.475577 9.609717 3.509791 6.841027 30 C 5.069627 8.599548 10.652036 2.595179 7.922542 31 C 6.470769 9.730528 11.798658 1.159993 9.244025 32 H 3.327947 4.961068 5.978734 10.940126 2.140769 33 H 2.963660 2.720370 4.198929 9.368045 2.164683 34 H 3.990796 3.305019 3.917093 10.997484 2.197734 35 H 2.808363 5.334549 7.110476 9.347113 2.829927 36 H 4.068578 5.512331 6.830480 11.091589 2.771296 37 H 3.275017 6.411621 7.883651 10.194402 3.500352 38 H 3.769362 1.992635 4.082498 9.652603 1.934927 39 H 5.246926 3.540001 4.826445 11.463835 2.713404 40 H 7.577862 5.922429 5.387631 15.027225 4.725769 41 H 7.554732 5.218243 5.569380 13.929803 4.711392 42 H 6.375002 3.227743 2.152822 12.896880 3.924971 43 H 3.356717 7.350413 8.732376 7.730781 5.807815 44 H 7.161905 2.101101 2.150388 12.001436 4.923957 45 H 4.091012 8.430833 10.131113 5.633759 7.126023 46 H 2.472399 5.646783 7.817664 5.650009 4.744198 47 H 5.836498 9.801970 11.669100 3.492051 8.899935 48 H 4.856334 7.560109 9.748496 3.492512 7.154022 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838010 4.492074 17 C 3.567044 3.638491 1.394848 3.628275 4.912627 18 C 3.672784 4.411555 5.890145 4.293265 2.217670 19 C 4.447796 4.387819 2.448942 4.861067 5.831812 20 C 4.744615 4.798032 2.438513 4.689409 6.168575 21 C 4.829763 2.528396 3.456395 6.032851 5.414019 22 C 3.915461 4.551053 6.181977 4.770540 2.436318 23 C 5.075500 5.073332 2.792495 5.193695 6.529359 24 C 4.941010 5.523384 7.021056 5.352710 3.585949 25 C 5.612395 3.475148 4.082741 6.531266 6.171750 26 C 6.160051 6.702879 8.326528 6.588488 4.722507 27 C 5.225860 5.710093 7.008867 5.442134 4.126439 28 C 7.353920 7.816509 9.424269 7.674045 5.972484 29 C 6.587244 6.980454 8.277344 6.710012 5.511133 30 C 7.538295 7.938156 9.403711 7.727676 6.302803 31 C 8.919001 9.261784 10.705443 9.041675 7.719909 32 H 1.093369 2.820462 2.635080 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184150 2.624530 34 H 2.746417 1.088995 2.863248 4.224677 3.072347 35 H 2.167545 4.191450 3.541558 1.090542 2.755587 36 H 2.171109 4.245533 2.704404 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713672 3.780691 3.754836 39 H 3.754628 3.880244 2.130405 3.633761 4.938847 40 H 5.160705 5.067993 3.424296 5.641640 6.474512 41 H 5.625671 5.706038 3.422494 5.392159 7.024246 42 H 4.987945 2.864166 3.752784 6.272076 5.569091 43 H 4.950316 5.421668 7.181542 5.813791 3.495956 44 H 6.467530 4.458257 4.880720 7.254567 7.021152 45 H 6.338570 6.920590 8.607332 6.861689 4.845972 46 H 4.582864 5.062922 6.147773 4.727655 3.726417 47 H 8.289249 8.742240 10.415551 8.629920 6.866065 48 H 7.054408 7.379974 8.513138 7.064564 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796697 0.000000 19 C 1.383865 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512206 4.146601 6.838999 4.231649 4.779693 22 C 6.655548 7.280625 1.367524 8.010968 8.550802 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900540 7.769768 1.475712 9.254057 9.142608 25 C 4.684392 4.172357 7.311617 5.295860 4.835211 26 C 9.124106 9.134301 2.510021 10.489381 10.501547 27 C 8.073714 7.529190 2.484021 9.380180 8.907313 28 C 10.313389 10.123055 3.780481 11.671357 11.503165 29 C 9.392497 8.694722 3.763646 10.680743 10.061192 30 C 10.434975 9.928168 4.269691 11.759695 11.305402 31 C 11.782708 11.147544 5.704854 13.092411 12.514314 32 H 2.751628 3.851086 4.310076 3.981719 4.821310 33 H 4.138235 4.472325 3.619675 5.461279 5.724293 34 H 2.923689 4.160110 4.698739 4.202661 5.157697 35 H 4.564422 3.834089 4.110042 5.586303 4.990225 36 H 3.375763 3.006456 5.356514 4.162724 3.855264 37 H 4.557369 4.631751 4.321665 5.525822 5.585499 38 H 3.997465 2.872395 4.913054 5.045468 4.186750 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413438 4.633231 7.090512 4.059976 5.146713 43 H 7.572833 8.317693 2.212357 8.917991 9.575033 44 H 5.568865 4.711391 8.037546 6.063864 5.265443 45 H 9.262024 9.535379 2.740328 10.627911 10.875470 46 H 7.296762 6.558387 2.673253 8.561064 7.928152 47 H 11.252750 11.158062 4.654798 12.618373 12.535889 48 H 9.717831 8.765440 4.630818 10.952229 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793427 8.844269 0.000000 24 C 7.842941 2.537897 9.783400 0.000000 25 C 2.091282 7.716038 5.337622 8.015693 0.000000 26 C 8.968593 3.031571 11.090637 1.400532 9.218908 27 C 7.911855 3.763491 9.721589 1.400280 7.722800 28 C 9.999046 4.411664 12.189179 2.421699 10.037908 29 C 9.059633 4.946482 10.951936 2.422017 8.678040 30 C 10.041004 5.207939 12.127688 2.794163 9.793605 31 C 11.273000 6.619146 13.399383 4.229348 10.874185 32 H 4.832724 4.221108 4.846574 5.693976 5.970464 33 H 3.238959 3.841546 6.110554 4.617387 3.884532 34 H 2.644533 4.519188 5.146455 5.957293 4.136237 35 H 6.343417 4.880607 5.735323 4.918552 6.513548 36 H 6.019897 5.791777 4.337553 6.413323 6.495716 37 H 6.910561 4.657027 5.955676 5.393432 7.551916 38 H 3.704681 5.656229 5.087382 5.588693 3.184518 39 H 4.595925 7.261570 3.369160 7.389751 4.182951 40 H 4.722150 8.516185 2.161388 9.973696 6.026419 41 H 5.584130 9.420608 2.144251 9.811960 5.309035 42 H 1.080325 6.935553 4.875531 8.213571 3.150641 43 H 7.626819 1.079885 9.814518 2.942679 8.520617 44 H 3.135540 8.553131 5.900940 8.605766 1.080410 45 H 9.184257 2.744563 11.344297 2.162200 9.659341 46 H 7.222095 4.025513 8.807309 2.146580 6.913894 47 H 10.899175 5.074818 13.184701 3.404353 11.000440 48 H 9.327029 5.884777 11.093188 3.404988 8.707502 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149324 8.073746 7.527792 8.391040 33 H 5.757496 4.828303 6.832138 6.066892 6.965478 34 H 7.023438 6.362572 8.230709 7.672658 8.517381 35 H 6.212379 4.762224 7.163735 5.942791 7.048773 36 H 7.669822 6.423010 8.738877 7.661687 8.736502 37 H 6.492511 5.654604 7.606945 6.901231 7.786375 38 H 6.948160 5.177830 7.789831 6.254173 7.489435 39 H 8.782788 6.971160 9.663789 8.044028 9.336557 40 H 11.151006 10.207387 12.381713 11.535208 12.558748 41 H 11.193704 9.449228 12.122564 10.524486 11.819392 42 H 9.270891 8.448494 10.383533 9.653887 10.558187 43 H 2.929464 4.299343 4.257897 5.300044 5.282893 44 H 9.812733 8.162334 10.524453 8.998471 10.153280 45 H 1.084261 3.402121 2.131748 3.872906 3.385107 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279864 3.311400 0.000000 34 H 9.881687 2.593492 1.778245 0.000000 35 H 8.298116 3.058454 4.283804 4.731121 0.000000 36 H 10.024199 2.492585 4.743928 4.530572 1.775881 37 H 9.105269 2.474359 4.898118 4.856639 1.774419 38 H 8.656446 4.034875 2.572678 3.479114 3.481537 39 H 10.486963 4.307004 4.508511 4.617250 3.520163 40 H 13.918177 4.511763 6.141408 4.678062 6.461817 41 H 12.964746 5.797310 6.571436 6.157507 5.546183 42 H 11.838422 4.756444 3.632054 2.540605 6.742309 43 H 6.622809 5.156436 4.671901 5.293430 5.938711 44 H 11.138688 6.907504 4.774802 5.187903 7.120411 45 H 4.583630 6.828220 6.012126 7.076299 6.644664 46 H 4.597356 5.589818 4.283346 5.827626 3.960633 47 H 2.675806 8.947589 7.746685 9.088712 8.163818 48 H 2.675812 8.059960 6.517673 8.175738 6.188086 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815712 0.000000 39 H 3.152558 4.691477 2.393579 0.000000 40 H 4.970536 6.179387 6.022939 4.948347 0.000000 41 H 4.520243 6.286873 4.733696 2.493944 4.298062 42 H 6.245961 7.042929 4.522057 5.254037 4.318849 43 H 6.830358 5.623641 6.644712 8.319398 9.355933 44 H 7.183439 8.308055 3.708364 4.557546 6.825346 45 H 7.949742 6.655195 7.500088 9.294507 11.201769 46 H 5.631516 5.100147 4.219292 5.944305 9.440576 47 H 9.706810 8.492911 8.836086 10.724626 13.291470 48 H 7.932095 7.348930 6.309591 8.009292 11.863977 41 42 43 44 45 41 H 0.000000 42 H 6.041871 0.000000 43 H 10.463810 7.606602 0.000000 44 H 5.539623 4.166563 9.360695 0.000000 45 H 11.637221 9.364655 2.295254 10.334894 0.000000 46 H 8.426097 7.827985 4.765979 7.323351 4.294920 47 H 13.175583 11.237060 4.714667 11.497239 2.454833 48 H 10.460051 10.014854 6.315977 8.904725 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287315805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866147099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 -0.000003403 -0.000002300 2 9 0.000000368 -0.000002263 -0.000000372 3 9 -0.000000400 0.000001995 0.000000444 4 8 -0.000000292 0.000001649 0.000000616 5 7 0.000000179 -0.000000897 0.000003419 6 7 -0.000000018 -0.000000421 -0.000001656 7 7 0.000000032 0.000000561 0.000004472 8 7 0.000000131 -0.000000782 0.000005521 9 7 -0.000000301 0.000001927 -0.000000598 10 6 -0.000000118 0.000000186 0.000000228 11 6 0.000000016 -0.000000393 -0.000001770 12 6 0.000000228 -0.000001192 0.000001503 13 6 -0.000000219 0.000000612 0.000000222 14 6 -0.000000283 0.000001190 -0.000003066 15 6 0.000000138 -0.000001234 -0.000001864 16 6 0.000000194 -0.000000504 -0.000000252 17 6 -0.000000262 0.000002386 0.000000784 18 6 0.000000240 -0.000001526 -0.000001707 19 6 0.000000078 -0.000000175 0.000000077 20 6 -0.000000478 0.000002875 0.000000616 21 6 0.000000625 -0.000001917 0.000004055 22 6 0.000000518 -0.000003272 -0.000002134 23 6 -0.000000271 0.000001540 0.000000474 24 6 0.000000095 -0.000000794 -0.000001588 25 6 -0.000000050 0.000000814 0.000005438 26 6 0.000000329 -0.000001783 -0.000002024 27 6 -0.000000162 0.000000945 -0.000000847 28 6 0.000000180 -0.000001047 -0.000001960 29 6 -0.000000179 0.000001620 -0.000000469 30 6 -0.000000038 0.000000627 -0.000001044 31 6 -0.000000480 0.000001278 -0.000000664 32 1 0.000000237 -0.000001412 -0.000002175 33 1 0.000000289 -0.000001503 0.000001625 34 1 0.000000496 -0.000002525 0.000001026 35 1 -0.000000440 0.000002157 -0.000002715 36 1 -0.000000356 0.000001738 -0.000003042 37 1 -0.000000206 0.000000685 -0.000004436 38 1 -0.000000244 0.000001760 0.000001879 39 1 -0.000000585 0.000003397 0.000000795 40 1 0.000000194 -0.000001176 -0.000000191 41 1 -0.000000735 0.000004219 0.000000918 42 1 0.000000529 -0.000002861 0.000003708 43 1 0.000000709 -0.000004361 -0.000002330 44 1 -0.000000146 0.000001653 0.000006561 45 1 0.000000476 -0.000003120 -0.000002605 46 1 -0.000000320 0.000001686 -0.000000438 47 1 0.000000249 -0.000001880 -0.000002166 48 1 -0.000000526 0.000002940 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001811 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 0.000000101 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= 2.41D-11 DEPred=-1.61D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 6.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00201 0.00271 0.00336 0.00515 0.00605 Eigenvalues --- 0.00820 0.00944 0.01194 0.01397 0.01497 Eigenvalues --- 0.01685 0.01837 0.01945 0.02098 0.02102 Eigenvalues --- 0.02150 0.02159 0.02178 0.02194 0.02201 Eigenvalues --- 0.02210 0.02215 0.02217 0.02229 0.02250 Eigenvalues --- 0.02260 0.02276 0.02288 0.02313 0.02474 Eigenvalues --- 0.02513 0.02654 0.02746 0.03218 0.03888 Eigenvalues --- 0.04928 0.05170 0.05334 0.05557 0.05611 Eigenvalues --- 0.05696 0.06026 0.06451 0.06563 0.07028 Eigenvalues --- 0.07586 0.08304 0.08411 0.09319 0.12478 Eigenvalues --- 0.14622 0.15091 0.15519 0.15931 0.15988 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16036 0.16075 0.16150 0.16394 0.17120 Eigenvalues --- 0.17500 0.19532 0.20352 0.21955 0.22251 Eigenvalues --- 0.22783 0.23012 0.23205 0.23794 0.23997 Eigenvalues --- 0.24200 0.24687 0.24772 0.25001 0.25201 Eigenvalues --- 0.25420 0.25757 0.25899 0.26459 0.27425 Eigenvalues --- 0.28230 0.29014 0.29545 0.30383 0.31846 Eigenvalues --- 0.32489 0.32893 0.33718 0.34472 0.34519 Eigenvalues --- 0.34544 0.34617 0.34688 0.34869 0.35057 Eigenvalues --- 0.35406 0.35489 0.35526 0.35574 0.35653 Eigenvalues --- 0.35734 0.35749 0.36000 0.36057 0.36208 Eigenvalues --- 0.36414 0.40253 0.41361 0.42000 0.42658 Eigenvalues --- 0.43031 0.43495 0.44253 0.45847 0.46464 Eigenvalues --- 0.46494 0.46846 0.47440 0.47657 0.47854 Eigenvalues --- 0.47955 0.49065 0.49737 0.50148 0.51863 Eigenvalues --- 0.52623 0.53652 0.54972 0.56370 0.61021 Eigenvalues --- 0.64877 0.65754 1.28632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.13611349D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32052 0.67948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.875196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701319 2.596194 2 9 0 -3.549688 -0.999806 1.766533 3 9 0 -6.991862 -0.956874 -1.398972 4 8 0 -0.814833 0.236482 -1.265649 5 7 0 -2.119187 2.019127 0.700678 6 7 0 1.555771 -1.052690 0.249864 7 7 0 -1.848933 2.725762 -0.421594 8 7 0 -3.658763 3.572148 0.623506 9 7 0 8.633152 0.990316 -1.670474 10 6 0 -1.514149 -0.222368 -0.134588 11 6 0 -0.878716 -1.580855 0.288816 12 6 0 -1.367181 0.817518 1.004020 13 6 0 -2.998763 -0.433024 -0.467691 14 6 0 -0.818945 -2.561854 -0.886565 15 6 0 0.489498 -1.408401 0.897815 16 6 0 -3.943044 -0.806084 0.487343 17 6 0 -3.470915 -0.247502 -1.767020 18 6 0 2.659023 -0.984270 1.074837 19 6 0 -5.286139 -0.988401 0.208167 20 6 0 -4.810073 -0.419809 -2.100274 21 6 0 -3.203782 2.529759 1.300521 22 6 0 2.417582 -1.300379 2.383234 23 6 0 -5.695399 -0.787354 -1.100647 24 6 0 3.954073 -0.573986 0.498436 25 6 0 -2.799270 3.644586 -0.421975 26 6 0 5.152262 -0.726590 1.207339 27 6 0 3.990503 -0.017007 -0.785788 28 6 0 6.357692 -0.323892 0.655577 29 6 0 5.190535 0.387193 -1.349119 30 6 0 6.379750 0.236123 -0.627245 31 6 0 7.625948 0.652940 -1.204315 32 1 0 -1.530208 -1.997642 1.061671 33 1 0 -0.313029 1.081606 1.107513 34 1 0 -1.735199 0.429379 1.952610 35 1 0 -0.160318 -2.178863 -1.666827 36 1 0 -1.815097 -2.714643 -1.308503 37 1 0 -0.436389 -3.527071 -0.546702 38 1 0 -1.012711 1.183289 -1.366104 39 1 0 -2.758108 0.033311 -2.532454 40 1 0 -5.983041 -1.274856 0.985307 41 1 0 -5.163977 -0.273357 -3.113408 42 1 0 -3.613131 2.120642 2.212748 43 1 0 3.102497 -1.307201 3.218098 44 1 0 -2.866899 4.390555 -1.200591 45 1 0 5.152776 -1.174231 2.194880 46 1 0 3.064215 0.097145 -1.336105 47 1 0 7.280701 -0.446839 1.210477 48 1 0 5.210192 0.820103 -2.342800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599894 4.266376 6.292659 0.000000 5 N 5.073729 3.506613 6.083427 2.957297 0.000000 6 N 2.560114 5.326236 8.705739 3.094917 4.810885 7 N 5.960638 4.643309 6.400531 2.824590 1.353463 8 N 7.159226 4.713934 5.975952 4.773208 2.188179 9 N 9.348038 12.813866 15.748216 9.486652 11.058643 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372483 2.392313 3.829918 12 C 3.663057 2.940650 6.368664 2.407092 1.449619 13 C 5.014795 2.369919 4.133588 2.419612 2.855133 14 C 3.920873 4.115323 6.398705 2.823899 5.019498 15 C 1.745048 4.151704 7.838996 3.014548 4.311849 16 C 5.234236 1.352251 3.588345 3.734385 3.369538 17 C 6.251301 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247141 9.962934 4.363002 5.656119 19 C 6.542566 2.333216 2.343797 4.864673 4.395154 20 C 7.400015 4.108183 2.353820 4.133915 4.586350 21 C 5.942859 3.576960 5.813211 4.189442 1.340487 22 C 1.715562 6.006577 10.146956 5.111243 5.867912 23 C 7.497679 3.587469 1.341101 4.989528 4.889826 24 C 3.981616 7.622061 11.115766 5.148915 6.606786 25 C 7.097822 5.188744 6.301253 4.032982 2.089253 26 C 4.705642 8.724178 12.422788 6.530651 7.789072 27 C 4.968936 8.020892 11.039551 4.835884 6.609366 28 C 6.079628 9.992360 13.521555 7.446492 8.794842 29 C 6.287198 9.382034 12.256419 6.007840 7.765109 30 C 6.759445 10.288412 13.446888 7.222851 8.784896 31 C 8.190483 11.681282 14.707474 8.451272 10.023129 32 H 2.775282 2.360256 6.080102 3.304465 4.075739 33 H 3.334526 3.904169 7.419210 2.568646 2.075250 34 H 3.346037 2.317231 6.386494 3.352831 2.059631 35 H 4.387965 4.966484 6.945143 2.534408 5.202438 36 H 4.787587 3.924961 5.467800 3.116329 5.151491 37 H 3.827548 4.629336 7.092708 3.850252 5.928581 38 H 5.212922 4.584274 6.350718 0.972466 2.488875 39 H 6.458438 4.491683 4.493319 2.328603 3.847704 40 H 6.948980 2.570443 2.608375 5.836208 5.085343 41 H 8.352833 5.191097 2.597624 4.752810 5.391984 42 H 5.822929 3.152828 5.825071 4.845594 2.128035 43 H 2.452448 6.815650 11.105681 6.150806 6.683400 44 H 8.043877 6.190800 6.756454 4.633738 3.130106 45 H 4.439305 8.714744 12.667093 7.041146 8.081560 46 H 4.898184 7.387379 10.111360 3.882190 5.891532 47 H 6.780267 10.858742 14.518106 8.493280 9.731329 48 H 7.108245 9.845516 12.366835 6.148317 8.026220 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979979 2.254793 0.000000 9 N 7.612548 10.697924 12.767904 0.000000 10 C 3.203381 2.980927 4.424074 10.334276 0.000000 11 C 2.491426 4.471348 5.864650 10.046162 1.558375 12 C 3.551067 2.430197 3.603350 10.353233 1.548997 13 C 4.652167 3.361869 4.203298 11.780238 1.536037 14 C 3.034522 5.407029 6.926101 10.127910 2.553815 15 C 1.297424 4.929544 6.487618 8.869557 2.546985 16 C 5.509463 4.205402 4.389564 12.885803 2.574306 17 C 5.475739 3.644351 4.509948 12.167577 2.548410 18 C 1.379284 6.027048 7.802504 6.864833 4.411187 19 C 6.842339 5.099606 4.859986 14.184190 3.864219 20 C 6.815252 4.634753 4.967918 13.523811 3.842658 21 C 6.049064 2.199935 1.323606 12.300801 3.533922 22 C 2.314160 6.502309 7.984994 7.766153 4.791664 23 C 7.380634 5.253418 5.111345 14.449643 4.328432 24 C 2.458210 6.738670 8.669564 5.389340 5.515959 25 C 6.440664 1.321884 1.355362 11.802718 4.085029 26 C 3.736020 7.974264 9.821109 4.831787 6.818801 27 C 2.841325 6.461766 8.566178 4.832345 5.546839 28 C 4.873827 8.820962 10.747536 3.509326 7.912051 29 C 4.223922 7.475515 9.609645 3.509791 6.841012 30 C 5.069628 8.599524 10.652004 2.595179 7.922535 31 C 6.470770 9.730500 11.798620 1.159993 9.244018 32 H 3.327947 4.961069 5.978738 10.940127 2.140769 33 H 2.963646 2.720370 4.198928 9.368015 2.164683 34 H 3.990784 3.305019 3.917093 10.997458 2.197734 35 H 2.808368 5.334545 7.110476 9.347128 2.829926 36 H 4.068581 5.512328 6.830484 11.091602 2.771296 37 H 3.275024 6.411619 7.883654 10.194421 3.500352 38 H 3.769358 1.992634 4.082498 9.652593 1.934927 39 H 5.246927 3.540003 4.826452 11.463842 2.713405 40 H 7.577858 5.922429 5.387636 15.027218 4.725769 41 H 7.554733 5.218247 5.569390 13.929813 4.711392 42 H 6.374990 3.227743 2.152822 12.896840 3.924973 43 H 3.356717 7.350428 8.732387 7.730774 5.807821 44 H 7.161895 2.101101 2.150388 12.001399 4.923957 45 H 4.091002 8.430884 10.131167 5.633759 7.126034 46 H 2.472412 5.646679 7.817555 5.650009 4.744170 47 H 5.836493 9.802003 11.669133 3.492050 8.899942 48 H 4.856341 7.560015 9.748390 3.492512 7.154000 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838014 4.492071 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672783 4.411550 5.890145 4.293265 2.217670 19 C 4.447795 4.387819 2.448942 4.861071 5.831809 20 C 4.744613 4.798033 2.438513 4.689409 6.168574 21 C 4.829765 2.528396 3.456399 6.032853 5.414018 22 C 3.915461 4.551060 6.181980 4.770536 2.436318 23 C 5.075498 5.073333 2.792495 5.193696 6.529357 24 C 4.941010 5.523372 7.021054 5.352714 3.585949 25 C 5.612395 3.475148 4.082743 6.531265 6.171751 26 C 6.160045 6.702891 8.326531 6.588471 4.722503 27 C 5.225867 5.710045 7.008858 5.442168 4.126442 28 C 7.353916 7.816514 9.424271 7.674034 5.972482 29 C 6.587250 6.980408 8.277335 6.710044 5.511136 30 C 7.538296 7.938135 9.403707 7.727686 6.302803 31 C 8.919003 9.261761 10.705439 9.041687 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110277 33 H 2.842352 1.091645 3.462447 4.184149 2.624530 34 H 2.746418 1.088995 2.863248 4.224679 3.072345 35 H 2.167545 4.191448 3.541560 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713672 3.780688 3.754840 39 H 3.754625 3.880246 2.130405 3.633756 4.938848 40 H 5.160704 5.067992 3.424296 5.641645 6.474509 41 H 5.625669 5.706040 3.422494 5.392157 7.024246 42 H 4.987947 2.864166 3.752788 6.272080 5.569089 43 H 4.950316 5.421677 7.181545 5.813787 3.495957 44 H 6.467530 4.458257 4.880721 7.254565 7.021153 45 H 6.338558 6.920625 8.607337 6.861651 4.845964 46 H 4.582877 5.062845 6.147758 4.727716 3.726424 47 H 8.289242 8.742258 10.415556 8.629898 6.866061 48 H 7.054418 7.379909 8.513126 7.064613 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796698 0.000000 19 C 1.383865 2.783043 7.992292 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512209 4.146606 6.838993 4.231654 4.779699 22 C 6.655546 7.280628 1.367524 8.010965 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900535 7.769770 1.475712 9.254053 9.142610 25 C 4.684393 4.172361 7.311615 5.295863 4.835217 26 C 9.124106 9.134304 2.510020 10.489381 10.501550 27 C 8.073702 7.529189 2.484021 9.380172 8.907315 28 C 10.313388 10.123059 3.780481 11.671356 11.503169 29 C 9.392485 8.694722 3.763646 10.680735 10.061196 30 C 10.434969 9.928170 4.269690 11.759690 11.305405 31 C 11.782701 11.147547 5.704853 13.092406 12.514318 32 H 2.751625 3.851081 4.310075 3.981715 4.821304 33 H 4.138235 4.472326 3.619670 5.461279 5.724294 34 H 2.923688 4.160110 4.698731 4.202660 5.157697 35 H 4.564427 3.834090 4.110042 5.586308 4.990228 36 H 3.375770 3.006453 5.356514 4.162731 3.855262 37 H 4.557373 4.631749 4.321666 5.525825 5.585497 38 H 3.997465 2.872396 4.913058 5.045468 4.186751 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413442 4.633237 7.090503 4.059981 5.146720 43 H 7.572832 8.317698 2.212356 8.917988 9.575035 44 H 5.568866 4.711395 8.037545 6.063867 5.265449 45 H 9.262027 9.535382 2.740326 10.627911 10.875471 46 H 7.296744 6.558384 2.673252 8.561051 7.928153 47 H 11.252752 11.158067 4.654797 12.618374 12.535893 48 H 9.717815 8.765439 4.630817 10.952218 10.099600 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793433 8.844268 0.000000 24 C 7.842924 2.537896 9.783399 0.000000 25 C 2.091282 7.716049 5.337626 8.015681 0.000000 26 C 8.968611 3.031574 11.090638 1.400532 9.218932 27 C 7.911791 3.763485 9.721587 1.400280 7.722734 28 C 9.999053 4.411666 12.189180 2.421699 10.037922 29 C 9.059567 4.946477 10.951934 2.422017 8.677971 30 C 10.040973 5.207936 12.127688 2.794162 9.793577 31 C 11.272964 6.619143 13.399384 4.229348 10.874152 32 H 4.832728 4.221108 4.846569 5.693976 5.970466 33 H 3.238958 3.841556 6.110555 4.617372 3.884532 34 H 2.644533 4.519191 5.146455 5.957279 4.136237 35 H 6.343418 4.880604 5.735327 4.918557 6.513546 36 H 6.019901 5.791773 4.337556 6.413327 6.495716 37 H 6.910563 4.657020 5.955677 5.393439 7.551915 38 H 3.704681 5.656241 5.087383 5.588692 3.184518 39 H 4.595930 7.261576 3.369160 7.389755 4.182956 40 H 4.722154 8.516180 2.161388 9.973691 6.026421 41 H 5.584138 9.420610 2.144251 9.811964 5.309043 42 H 1.080325 6.935557 4.875538 8.213553 3.150641 43 H 7.626828 1.079885 9.814518 2.942676 8.520631 44 H 3.135540 8.553144 5.900944 8.605755 1.080410 45 H 9.184306 2.744572 11.344296 2.162199 9.659397 46 H 7.221994 4.025505 8.807305 2.146580 6.913785 47 H 10.899203 5.074822 13.184703 3.404353 11.000475 48 H 9.326933 5.884770 11.093187 3.404988 8.707397 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803837 6.149330 8.073742 7.527798 8.391041 33 H 5.757513 4.828243 6.832144 6.066834 6.965452 34 H 7.023448 6.362526 8.230711 7.672613 8.517358 35 H 6.212361 4.762264 7.163723 5.942829 7.048785 36 H 7.669805 6.423041 8.738866 7.661718 8.736512 37 H 6.492486 5.654652 7.606929 6.901277 7.786390 38 H 6.948176 5.177801 7.789842 6.254145 7.489427 39 H 8.782793 6.971164 9.663796 8.044032 9.336562 40 H 11.151004 10.207377 12.381711 11.535197 12.558741 41 H 11.193707 9.449235 12.122569 10.524494 11.819400 42 H 9.270906 8.448432 10.383537 9.653822 10.558155 43 H 2.929471 4.299332 4.257899 5.300033 5.282887 44 H 9.812759 8.162268 10.524469 8.998401 10.153253 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279835 3.311404 0.000000 34 H 9.881662 2.593496 1.778245 0.000000 35 H 8.298130 3.058454 4.283799 4.731120 0.000000 36 H 10.024212 2.492585 4.743927 4.530575 1.775881 37 H 9.105286 2.474359 4.898117 4.856641 1.774419 38 H 8.656436 4.034875 2.572679 3.479114 3.481533 39 H 10.486969 4.306999 4.508513 4.617251 3.520162 40 H 13.918170 4.511760 6.141407 4.678061 6.461823 41 H 12.964755 5.797304 6.571438 6.157507 5.546184 42 H 11.838386 4.756449 3.632053 2.540604 6.742311 43 H 6.622802 5.156436 4.671914 5.293436 5.938707 44 H 11.138655 6.907505 4.774802 5.187903 7.120407 45 H 4.583631 6.828209 6.012170 7.076331 6.644624 46 H 4.597356 5.589829 4.283248 5.827555 3.960707 47 H 2.675805 8.947583 7.746708 9.088727 8.163794 48 H 2.675812 8.059969 6.517593 8.175676 6.188143 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815710 0.000000 39 H 3.152551 4.691472 2.393581 0.000000 40 H 4.970544 6.179391 6.022939 4.948347 0.000000 41 H 4.520239 6.286870 4.733698 2.493945 4.298062 42 H 6.245968 7.042934 4.522057 5.254042 4.318854 43 H 6.830354 5.623633 6.644726 8.319405 9.355929 44 H 7.183437 8.308053 3.708363 4.557551 6.825348 45 H 7.949706 6.655140 7.500116 9.294511 11.201768 46 H 5.631572 5.100229 4.219235 5.944306 9.440561 47 H 9.706788 8.492879 8.836106 10.724633 13.291470 48 H 7.932143 7.348998 6.309546 8.009296 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041879 0.000000 43 H 10.463814 7.606608 0.000000 44 H 5.539631 4.166563 9.360711 0.000000 45 H 11.637220 9.364701 2.295277 10.334952 0.000000 46 H 8.426105 7.827889 4.765964 7.323240 4.294920 47 H 13.175587 11.237085 4.714674 11.497278 2.454835 48 H 10.460062 10.014762 6.315963 8.904615 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289280994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868112305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3477. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3477. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000509 -0.000003428 -0.000002309 2 9 0.000000390 -0.000002251 -0.000000372 3 9 -0.000000331 0.000002017 0.000000475 4 8 -0.000000323 0.000001640 0.000000543 5 7 0.000000249 -0.000000855 0.000003392 6 7 -0.000000021 -0.000000352 -0.000001585 7 7 -0.000000087 0.000000619 0.000004047 8 7 0.000000228 -0.000000881 0.000005615 9 7 -0.000000369 0.000001922 -0.000000558 10 6 0.000000017 0.000000174 0.000000207 11 6 0.000000030 -0.000000324 -0.000001723 12 6 0.000000272 -0.000001401 0.000001488 13 6 -0.000000068 0.000000664 0.000000167 14 6 -0.000000258 0.000001115 -0.000003112 15 6 0.000000248 -0.000001306 -0.000001880 16 6 0.000000078 -0.000000557 0.000000024 17 6 -0.000000434 0.000002392 0.000000553 18 6 0.000000220 -0.000001519 -0.000001823 19 6 -0.000000026 -0.000000159 -0.000000019 20 6 -0.000000494 0.000002853 0.000000699 21 6 0.000000318 -0.000001634 0.000004205 22 6 0.000000537 -0.000003289 -0.000002127 23 6 -0.000000241 0.000001561 0.000000391 24 6 0.000000117 -0.000000791 -0.000001530 25 6 0.000000103 0.000000668 0.000005595 26 6 0.000000291 -0.000001777 -0.000002042 27 6 -0.000000189 0.000000912 -0.000000837 28 6 0.000000094 -0.000001048 -0.000001785 29 6 -0.000000223 0.000001562 -0.000000518 30 6 -0.000000080 0.000000648 -0.000001093 31 6 -0.000000280 0.000001331 -0.000000743 32 1 0.000000220 -0.000001392 -0.000002139 33 1 0.000000326 -0.000001514 0.000001605 34 1 0.000000460 -0.000002555 0.000001077 35 1 -0.000000448 0.000002162 -0.000002691 36 1 -0.000000376 0.000001736 -0.000003047 37 1 -0.000000220 0.000000689 -0.000004429 38 1 -0.000000286 0.000001818 0.000001904 39 1 -0.000000509 0.000003416 0.000000817 40 1 0.000000210 -0.000001169 -0.000000183 41 1 -0.000000715 0.000004217 0.000000950 42 1 0.000000580 -0.000002833 0.000003746 43 1 0.000000721 -0.000004357 -0.000002313 44 1 -0.000000150 0.000001639 0.000006561 45 1 0.000000468 -0.000003052 -0.000002589 46 1 -0.000000316 0.000001612 -0.000000473 47 1 0.000000273 -0.000001814 -0.000002129 48 1 -0.000000513 0.000002889 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001807 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 0.000000037 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -1.64D-11 DEPred=-3.88D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00190 0.00321 0.00359 0.00531 0.00584 Eigenvalues --- 0.00816 0.00921 0.01195 0.01396 0.01496 Eigenvalues --- 0.01692 0.01845 0.01935 0.02090 0.02101 Eigenvalues --- 0.02149 0.02158 0.02167 0.02194 0.02201 Eigenvalues --- 0.02213 0.02216 0.02222 0.02229 0.02251 Eigenvalues --- 0.02261 0.02277 0.02288 0.02315 0.02466 Eigenvalues --- 0.02509 0.02639 0.02728 0.03160 0.03903 Eigenvalues --- 0.04940 0.05185 0.05310 0.05551 0.05611 Eigenvalues --- 0.05693 0.05992 0.06446 0.06538 0.06899 Eigenvalues --- 0.07604 0.08317 0.08465 0.09315 0.12441 Eigenvalues --- 0.14687 0.15227 0.15661 0.15937 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16024 Eigenvalues --- 0.16037 0.16081 0.16160 0.16385 0.17116 Eigenvalues --- 0.17514 0.19510 0.20000 0.21980 0.22238 Eigenvalues --- 0.22824 0.22951 0.23337 0.23906 0.24098 Eigenvalues --- 0.24164 0.24732 0.24821 0.25013 0.25197 Eigenvalues --- 0.25473 0.25785 0.25860 0.26525 0.27333 Eigenvalues --- 0.28297 0.28884 0.29533 0.30537 0.31837 Eigenvalues --- 0.32575 0.32829 0.33446 0.34513 0.34530 Eigenvalues --- 0.34565 0.34638 0.34705 0.34887 0.35068 Eigenvalues --- 0.35441 0.35489 0.35539 0.35573 0.35655 Eigenvalues --- 0.35738 0.35772 0.36011 0.36068 0.36234 Eigenvalues --- 0.36347 0.40325 0.41352 0.42014 0.42676 Eigenvalues --- 0.43039 0.43523 0.44372 0.45844 0.46379 Eigenvalues --- 0.46517 0.46841 0.47552 0.47686 0.47858 Eigenvalues --- 0.47964 0.49075 0.49750 0.50130 0.52031 Eigenvalues --- 0.52605 0.53658 0.54895 0.56398 0.61152 Eigenvalues --- 0.64992 0.65428 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.72108493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71746 0.28254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 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 0.000022 0.000004 NO Predicted change in Energy=-7.368554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701301 2.596199 2 9 0 -3.549694 -0.999822 1.766526 3 9 0 -6.991854 -0.956873 -1.398996 4 8 0 -0.814829 0.236496 -1.265635 5 7 0 -2.119198 2.019127 0.700696 6 7 0 1.555774 -1.052687 0.249866 7 7 0 -1.848932 2.725774 -0.421565 8 7 0 -3.658791 3.572130 0.623510 9 7 0 8.633157 0.990285 -1.670497 10 6 0 -1.514149 -0.222362 -0.134580 11 6 0 -0.878714 -1.580849 0.288822 12 6 0 -1.367190 0.817518 1.004035 13 6 0 -2.998760 -0.433020 -0.467691 14 6 0 -0.818942 -2.561846 -0.886562 15 6 0 0.489501 -1.408393 0.897819 16 6 0 -3.943045 -0.806091 0.487336 17 6 0 -3.470907 -0.247488 -1.767020 18 6 0 2.659026 -0.984264 1.074837 19 6 0 -5.286138 -0.988410 0.208151 20 6 0 -4.810063 -0.419795 -2.100283 21 6 0 -3.203811 2.529740 1.300523 22 6 0 2.417585 -1.300365 2.383237 23 6 0 -5.695392 -0.787353 -1.100662 24 6 0 3.954077 -0.573985 0.498433 25 6 0 -2.799279 3.644588 -0.421954 26 6 0 5.152264 -0.726565 1.207345 27 6 0 3.990509 -0.017038 -0.785805 28 6 0 6.357694 -0.323874 0.655578 29 6 0 5.190542 0.387154 -1.349141 30 6 0 6.379754 0.236108 -0.627258 31 6 0 7.625953 0.652917 -1.204334 32 1 0 -1.530204 -1.997639 1.061676 33 1 0 -0.313040 1.081609 1.107535 34 1 0 -1.735212 0.429372 1.952621 35 1 0 -0.160316 -2.178852 -1.666824 36 1 0 -1.815094 -2.714636 -1.308499 37 1 0 -0.436384 -3.527063 -0.546701 38 1 0 -1.012706 1.183304 -1.366084 39 1 0 -2.758097 0.033335 -2.532448 40 1 0 -5.983043 -1.274874 0.985285 41 1 0 -5.163963 -0.273335 -3.113417 42 1 0 -3.613171 2.120610 2.212740 43 1 0 3.102500 -1.307184 3.218100 44 1 0 -2.866902 4.390564 -1.200564 45 1 0 5.152775 -1.174180 2.194898 46 1 0 3.064224 0.097095 -1.336129 47 1 0 7.280700 -0.446802 1.210486 48 1 0 5.210202 0.820038 -2.342833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599885 4.266376 6.292658 0.000000 5 N 5.073719 3.506617 6.083425 2.957297 0.000000 6 N 2.560114 5.326243 8.705738 3.094915 4.810894 7 N 5.960624 4.643317 6.400540 2.824594 1.353463 8 N 7.159220 4.713929 5.975927 4.773201 2.188179 9 N 9.348039 12.813879 15.748209 9.486651 11.058670 10 C 3.851058 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372484 2.392313 3.829917 12 C 3.663048 2.940653 6.368663 2.407092 1.449619 13 C 5.014795 2.369919 4.133588 2.419612 2.855133 14 C 3.920877 4.115313 6.398700 2.823904 5.019498 15 C 1.745048 4.151708 7.838999 3.014543 4.311851 16 C 5.234241 1.352251 3.588345 3.734384 3.369540 17 C 6.251301 3.613608 3.610504 2.745974 3.613071 18 C 2.534346 6.247150 9.962935 4.362996 5.656125 19 C 6.542573 2.333216 2.343797 4.864672 4.395155 20 C 7.400017 4.108183 2.353820 4.133914 4.586347 21 C 5.942854 3.576954 5.813187 4.189435 1.340487 22 C 1.715562 6.006587 10.146961 5.111234 5.867910 23 C 7.497684 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622071 11.115765 5.148911 6.606799 25 C 7.097810 5.188748 6.301249 4.032980 2.089253 26 C 4.705642 8.724186 12.422787 6.530644 7.789073 27 C 4.968937 8.020905 11.039547 4.835886 6.609400 28 C 6.079628 9.992369 13.521552 7.446487 8.794849 29 C 6.287199 9.382048 12.256414 6.007842 7.765144 30 C 6.759446 10.288424 13.446884 7.222850 8.784919 31 C 8.190484 11.681295 14.707468 8.451271 10.023155 32 H 2.775283 2.360253 6.080108 3.304466 4.075736 33 H 3.334510 3.904171 7.419209 2.568647 2.075250 34 H 3.346032 2.317234 6.386493 3.352831 2.059631 35 H 4.387969 4.966476 6.945133 2.534412 5.202441 36 H 4.787591 3.924946 5.467793 3.116336 5.151491 37 H 3.827556 4.629327 7.092705 3.850255 5.928581 38 H 5.212909 4.584276 6.350720 0.972466 2.488876 39 H 6.458436 4.491683 4.493320 2.328600 3.847699 40 H 6.948988 2.570443 2.608375 5.836207 5.085345 41 H 8.352835 5.191097 2.597624 4.752808 5.391979 42 H 5.822930 3.152813 5.825035 4.845585 2.128035 43 H 2.452447 6.815660 11.105686 6.150797 6.683397 44 H 8.043864 6.190806 6.756455 4.633737 3.130107 45 H 4.439305 8.714751 12.667096 7.041137 8.081549 46 H 4.898186 7.387395 10.111355 3.882197 5.891580 47 H 6.780267 10.858750 14.518105 8.493272 9.731329 48 H 7.108247 9.845531 12.366826 6.148323 8.026268 6 7 8 9 10 6 N 0.000000 7 N 5.130264 0.000000 8 N 6.979988 2.254793 0.000000 9 N 7.612547 10.697941 12.767943 0.000000 10 C 3.203383 2.980931 4.424067 10.334281 0.000000 11 C 2.491426 4.471351 5.864644 10.046160 1.558375 12 C 3.551078 2.430196 3.603349 10.353256 1.548997 13 C 4.652167 3.361877 4.203284 11.780239 1.536037 14 C 3.034519 5.407036 6.926090 10.127900 2.553816 15 C 1.297424 4.929542 6.487618 8.869556 2.546985 16 C 5.509466 4.205411 4.389552 12.885808 2.574306 17 C 5.475737 3.644357 4.509924 12.167569 2.548410 18 C 1.379284 6.027046 7.802515 6.864833 4.411187 19 C 6.842341 5.099616 4.859970 14.184192 3.864219 20 C 6.815250 4.634760 4.967891 13.523801 3.842657 21 C 6.049075 2.199935 1.323606 12.300841 3.533914 22 C 2.314160 6.502298 7.984998 7.766155 4.791662 23 C 7.380633 5.253427 5.111322 14.449637 4.328432 24 C 2.458210 6.738674 8.669583 5.389340 5.515962 25 C 6.440669 1.321884 1.355363 11.802744 4.085027 26 C 3.736022 7.974255 9.821117 4.831787 6.818801 27 C 2.841323 6.461793 8.566218 4.832345 5.546847 28 C 4.873828 8.820958 10.747551 3.509326 7.912052 29 C 4.223920 7.475543 9.609690 3.509790 6.841020 30 C 5.069627 8.599537 10.652036 2.595179 7.922540 31 C 6.470769 9.730515 11.798656 1.159993 9.244023 32 H 3.327947 4.961071 5.978729 10.940126 2.140769 33 H 2.963660 2.720366 4.198932 9.368043 2.164683 34 H 3.990797 3.305019 3.917094 10.997484 2.197734 35 H 2.808365 5.334553 7.110468 9.347118 2.829927 36 H 4.068579 5.512338 6.830469 11.091593 2.771296 37 H 3.275019 6.411624 7.883644 10.194406 3.500352 38 H 3.769355 1.992638 4.082492 9.652595 1.934928 39 H 5.246923 3.540006 4.826427 11.463829 2.713404 40 H 7.577861 5.922439 5.387623 15.027223 4.725769 41 H 7.554729 5.218252 5.569360 13.929798 4.711392 42 H 6.375004 3.227743 2.152822 12.896887 3.924962 43 H 3.356717 7.350414 8.732392 7.730777 5.807818 44 H 7.161898 2.101101 2.150388 12.001420 4.923957 45 H 4.091006 8.430862 10.131161 5.633759 7.126030 46 H 2.472407 5.646724 7.817608 5.650009 4.744183 47 H 5.836494 9.801991 11.669140 3.492051 8.899941 48 H 4.856338 7.560058 9.748448 3.492512 7.154011 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910887 3.075542 0.000000 15 C 1.507525 2.900563 3.870909 2.495294 0.000000 16 C 3.166983 3.088384 1.393891 3.838006 4.492074 17 C 3.567044 3.638490 1.394848 3.628275 4.912626 18 C 3.672783 4.411558 5.890145 4.293264 2.217670 19 C 4.447795 4.387819 2.448942 4.861063 5.831812 20 C 4.744615 4.798032 2.438513 4.689408 6.168575 21 C 4.829758 2.528396 3.456382 6.032843 5.414021 22 C 3.915461 4.551060 6.181980 4.770538 2.436318 23 C 5.075499 5.073332 2.792495 5.193691 6.529359 24 C 4.941009 5.523386 7.021055 5.352711 3.585949 25 C 5.612394 3.475148 4.082741 6.531265 6.171750 26 C 6.160047 6.702895 8.326530 6.588475 4.722505 27 C 5.225864 5.710074 7.008860 5.442152 4.126441 28 C 7.353917 7.816523 9.424271 7.674035 5.972482 29 C 6.587247 6.980437 8.277338 6.710029 5.511135 30 C 7.538295 7.938155 9.403708 7.727678 6.302803 31 C 8.919001 9.261782 10.705440 9.041678 7.719909 32 H 1.093370 2.820461 2.635081 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184152 2.624531 34 H 2.746417 1.088995 2.863248 4.224677 3.072350 35 H 2.167545 4.191451 3.541555 1.090542 2.755587 36 H 2.171109 4.245533 2.704403 1.092563 3.447502 37 H 2.163678 4.706013 4.018098 1.092474 2.726291 38 H 3.224471 2.424237 2.713674 3.780692 3.754834 39 H 3.754628 3.880243 2.130405 3.633762 4.938847 40 H 5.160704 5.067993 3.424296 5.641636 6.474512 41 H 5.625672 5.706037 3.422494 5.392158 7.024246 42 H 4.987937 2.864166 3.752764 6.272064 5.569093 43 H 4.950316 5.421676 7.181546 5.813789 3.495957 44 H 6.467529 4.458257 4.880723 7.254567 7.021151 45 H 6.338562 6.920618 8.607336 6.861664 4.845967 46 H 4.582872 5.062885 6.147762 4.727690 3.726421 47 H 8.289244 8.742261 10.415555 8.629903 6.866062 48 H 7.054414 7.379947 8.513129 7.064590 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630554 6.796695 0.000000 19 C 1.383865 2.783044 7.992296 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512195 4.146584 6.839007 4.231636 4.779674 22 C 6.655551 7.280626 1.367524 8.010971 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900539 7.769765 1.475712 9.254057 9.142606 25 C 4.684395 4.172354 7.311617 5.295863 4.835210 26 C 9.124110 9.134300 2.510020 10.489384 10.501545 27 C 8.073709 7.529184 2.484021 9.380175 8.907308 28 C 10.313392 10.123053 3.780481 11.671359 11.503163 29 C 9.392492 8.694716 3.763646 10.680738 10.061187 30 C 10.434974 9.928164 4.269690 11.759693 11.305398 31 C 11.782706 11.147540 5.704853 13.092408 12.514309 32 H 2.751628 3.851088 4.310075 3.981719 4.821312 33 H 4.138236 4.472325 3.619678 5.461279 5.724293 34 H 2.923689 4.160109 4.698744 4.202660 5.157695 35 H 4.564418 3.834086 4.110041 5.586298 4.990221 36 H 3.375758 3.006456 5.356513 4.162719 3.855263 37 H 4.557366 4.631751 4.321664 5.525819 5.585499 38 H 3.997467 2.872397 4.913051 5.045471 4.186752 39 H 3.350796 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865429 8.647418 1.082440 3.409952 41 H 3.839257 2.163306 8.902025 3.399864 1.083115 42 H 3.413417 4.633208 7.090523 4.059950 5.146686 43 H 7.572838 8.317695 2.212357 8.917996 9.575035 44 H 5.568870 4.711392 8.037543 6.063871 5.265446 45 H 9.262030 9.535379 2.740327 10.627915 10.875469 46 H 7.296752 6.558379 2.673253 8.561055 7.928146 47 H 11.252755 11.158061 4.654797 12.618377 12.535887 48 H 9.717822 8.765433 4.630817 10.952221 10.099590 21 22 23 24 25 21 C 0.000000 22 C 6.887820 0.000000 23 C 4.793410 8.844272 0.000000 24 C 7.842947 2.537896 9.783398 0.000000 25 C 2.091282 7.716043 5.337623 8.015690 0.000000 26 C 8.968622 3.031573 11.090637 1.400532 9.218927 27 C 7.911832 3.763488 9.721585 1.400280 7.722766 28 C 9.999072 4.411666 12.189179 2.421699 10.037924 29 C 9.059612 4.946479 10.951931 2.422017 8.678006 30 C 10.041006 5.207937 12.127685 2.794162 9.793596 31 C 11.273002 6.619144 13.399380 4.229348 10.874175 32 H 4.832718 4.221108 4.846575 5.693976 5.970463 33 H 3.238964 3.841552 6.110554 4.617389 3.884532 34 H 2.644534 4.519197 5.146454 5.957297 4.136237 35 H 6.343410 4.880605 5.735318 4.918553 6.513546 36 H 6.019885 5.791775 4.337549 6.413324 6.495715 37 H 6.910554 4.657023 5.955674 5.393433 7.551914 38 H 3.704676 5.656228 5.087385 5.588687 3.184516 39 H 4.595908 7.261570 3.369160 7.389747 4.182945 40 H 4.722139 8.516189 2.161388 9.973696 6.026424 41 H 5.584111 9.420609 2.144251 9.811957 5.309033 42 H 1.080325 6.935572 4.875503 8.213582 3.150641 43 H 7.626837 1.079885 9.814522 2.942678 8.520624 44 H 3.135540 8.553134 5.900946 8.605759 1.080410 45 H 9.184305 2.744569 11.344298 2.162199 9.659379 46 H 7.222047 4.025508 8.807302 2.146580 6.913833 47 H 10.899215 5.074821 13.184702 3.404353 11.000469 48 H 9.326989 5.884772 11.093181 3.404988 8.707447 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149328 8.073743 7.527795 8.391040 33 H 5.757516 4.828281 6.832154 6.066873 6.965477 34 H 7.023457 6.362557 8.230724 7.672645 8.517382 35 H 6.212366 4.762246 7.163725 5.942811 7.048777 36 H 7.669809 6.423027 8.738868 7.661704 8.736505 37 H 6.492492 5.654629 7.606930 6.901254 7.786378 38 H 6.948165 5.177809 7.789833 6.254154 7.489427 39 H 8.782785 6.971154 9.663786 8.044021 9.336552 40 H 11.151010 10.207383 12.381716 11.535203 12.558747 41 H 11.193701 9.449224 12.122560 10.524481 11.819388 42 H 9.270926 8.448477 10.383564 9.653872 10.558195 43 H 2.929469 4.299336 4.257899 5.300037 5.282890 44 H 9.812750 8.162296 10.524465 8.998432 10.153267 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279863 3.311398 0.000000 34 H 9.881687 2.593490 1.778245 0.000000 35 H 8.298121 3.058454 4.283806 4.731121 0.000000 36 H 10.024203 2.492585 4.743929 4.530571 1.775881 37 H 9.105273 2.474360 4.898118 4.856639 1.774419 38 H 8.656438 4.034875 2.572677 3.479113 3.481538 39 H 10.486958 4.307006 4.508510 4.617249 3.520162 40 H 13.918175 4.511763 6.141408 4.678062 6.461812 41 H 12.964741 5.797312 6.571436 6.157505 5.546179 42 H 11.838430 4.756435 3.632061 2.540606 6.742299 43 H 6.622805 5.156436 4.671908 5.293441 5.938709 44 H 11.138673 6.907505 4.774801 5.187903 7.120409 45 H 4.583630 6.828213 6.012160 7.076330 6.644638 46 H 4.597356 5.589825 4.283301 5.827595 3.960676 47 H 2.675805 8.947585 7.746711 9.088736 8.163800 48 H 2.675811 8.059966 6.517642 8.175714 6.188117 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980086 4.815713 0.000000 39 H 3.152563 4.691479 2.393580 0.000000 40 H 4.970529 6.179382 6.022942 4.948347 0.000000 41 H 4.520243 6.286874 4.733698 2.493945 4.298062 42 H 6.245943 7.042918 4.522050 5.254015 4.318825 43 H 6.830356 5.623637 6.644712 8.319399 9.355939 44 H 7.183441 8.308054 3.708363 4.557543 6.825354 45 H 7.949717 6.655158 7.500099 9.294504 11.201775 46 H 5.631549 5.100193 4.219254 5.944297 9.440567 47 H 9.706794 8.492886 8.836094 10.724623 13.291475 48 H 7.932122 7.348966 6.309563 8.009285 11.863969 41 42 43 44 45 41 H 0.000000 42 H 6.041844 0.000000 43 H 10.463812 7.606626 0.000000 44 H 5.539625 4.166564 9.360699 0.000000 45 H 11.637217 9.364709 2.295269 10.334929 0.000000 46 H 8.426092 7.827942 4.765970 7.323285 4.294920 47 H 13.175579 11.237106 4.714672 11.497265 2.454834 48 H 10.460046 10.014821 6.315968 8.904664 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289845925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868676892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2398 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2897 1142. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000553 -0.000003573 -0.000002325 2 9 0.000000377 -0.000002255 -0.000000390 3 9 -0.000000348 0.000002001 0.000000462 4 8 -0.000000207 0.000001699 0.000000647 5 7 0.000000238 -0.000000943 0.000003079 6 7 0.000000240 -0.000000415 -0.000001602 7 7 -0.000000019 0.000000436 0.000004002 8 7 0.000000435 -0.000000590 0.000005731 9 7 -0.000000492 0.000001909 -0.000000473 10 6 -0.000000034 0.000000146 0.000000181 11 6 0.000000010 -0.000000382 -0.000001828 12 6 0.000000252 -0.000001287 0.000001477 13 6 -0.000000154 0.000000696 0.000000228 14 6 -0.000000271 0.000001141 -0.000003078 15 6 0.000000055 -0.000001176 -0.000001739 16 6 0.000000098 -0.000000590 0.000000046 17 6 -0.000000424 0.000002396 0.000000555 18 6 0.000000292 -0.000001508 -0.000001735 19 6 0.000000014 -0.000000134 0.000000015 20 6 -0.000000496 0.000002849 0.000000676 21 6 0.000000396 -0.000001546 0.000004223 22 6 0.000000555 -0.000003181 -0.000002282 23 6 -0.000000233 0.000001610 0.000000371 24 6 0.000000074 -0.000000833 -0.000001579 25 6 -0.000000148 0.000000448 0.000005677 26 6 0.000000139 -0.000001777 -0.000002100 27 6 -0.000000192 0.000000865 -0.000000716 28 6 0.000000107 -0.000001234 -0.000001524 29 6 -0.000000589 0.000001648 -0.000000626 30 6 -0.000000296 0.000000576 -0.000000952 31 6 0.000000307 0.000001507 -0.000001055 32 1 0.000000183 -0.000001399 -0.000002154 33 1 0.000000293 -0.000001458 0.000001614 34 1 0.000000452 -0.000002575 0.000001108 35 1 -0.000000421 0.000002183 -0.000002723 36 1 -0.000000370 0.000001744 -0.000003038 37 1 -0.000000210 0.000000705 -0.000004432 38 1 -0.000000275 0.000001799 0.000001932 39 1 -0.000000600 0.000003326 0.000000782 40 1 0.000000200 -0.000001150 -0.000000182 41 1 -0.000000710 0.000004197 0.000000951 42 1 0.000000567 -0.000002816 0.000003807 43 1 0.000000693 -0.000004357 -0.000002337 44 1 -0.000000153 0.000001593 0.000006566 45 1 0.000000507 -0.000003121 -0.000002643 46 1 -0.000000254 0.000001694 -0.000000434 47 1 0.000000336 -0.000001869 -0.000002167 48 1 -0.000000480 0.000003000 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001812 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 0.000000110 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 45 DE= 2.27D-11 DEPred=-7.37D-12 R=-3.09D+00 Trust test=-3.09D+00 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00316 0.00401 0.00516 0.00658 Eigenvalues --- 0.00820 0.00939 0.01151 0.01411 0.01505 Eigenvalues --- 0.01716 0.01860 0.01939 0.02098 0.02101 Eigenvalues --- 0.02148 0.02158 0.02172 0.02195 0.02204 Eigenvalues --- 0.02213 0.02216 0.02220 0.02239 0.02251 Eigenvalues --- 0.02263 0.02277 0.02288 0.02315 0.02471 Eigenvalues --- 0.02511 0.02667 0.02738 0.03213 0.03902 Eigenvalues --- 0.04947 0.05121 0.05337 0.05560 0.05611 Eigenvalues --- 0.05691 0.06032 0.06459 0.06566 0.06962 Eigenvalues --- 0.07607 0.08334 0.08421 0.09317 0.12386 Eigenvalues --- 0.14697 0.15103 0.15518 0.15932 0.15981 Eigenvalues --- 0.16001 0.16003 0.16003 0.16005 0.16008 Eigenvalues --- 0.16034 0.16079 0.16139 0.16398 0.17135 Eigenvalues --- 0.17542 0.19535 0.20154 0.21959 0.22247 Eigenvalues --- 0.22781 0.23077 0.23341 0.23890 0.23994 Eigenvalues --- 0.24198 0.24763 0.24789 0.24989 0.25097 Eigenvalues --- 0.25403 0.25720 0.25876 0.26481 0.27383 Eigenvalues --- 0.28263 0.29004 0.29542 0.30318 0.31869 Eigenvalues --- 0.32530 0.32620 0.33551 0.34474 0.34520 Eigenvalues --- 0.34538 0.34617 0.34688 0.34865 0.35092 Eigenvalues --- 0.35399 0.35490 0.35531 0.35574 0.35657 Eigenvalues --- 0.35735 0.35763 0.36005 0.36058 0.36205 Eigenvalues --- 0.36364 0.40542 0.41345 0.42060 0.42655 Eigenvalues --- 0.43104 0.43500 0.44308 0.45895 0.45958 Eigenvalues --- 0.46510 0.46836 0.47438 0.47684 0.47833 Eigenvalues --- 0.47952 0.49136 0.49817 0.50182 0.51860 Eigenvalues --- 0.52593 0.53658 0.54896 0.56349 0.60978 Eigenvalues --- 0.64684 0.65554 1.28676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.03606372D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22445 0.77555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 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0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00002 -0.00001 0.00001 -2.92631 D90 0.21690 0.00000 0.00002 -0.00000 0.00001 0.21691 D91 0.22994 0.00000 0.00002 -0.00000 0.00001 0.22995 D92 -2.91003 0.00000 0.00002 -0.00000 0.00001 -2.91001 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 -0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 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 0.000023 0.000004 NO Predicted change in Energy=-5.298615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701325 2.596190 2 9 0 -3.549686 -0.999799 1.766534 3 9 0 -6.991865 -0.956864 -1.398967 4 8 0 -0.814834 0.236478 -1.265654 5 7 0 -2.119181 2.019125 0.700678 6 7 0 1.555771 -1.052694 0.249862 7 7 0 -1.848933 2.725759 -0.421596 8 7 0 -3.658758 3.572147 0.623513 9 7 0 8.633149 0.990327 -1.670468 10 6 0 -1.514148 -0.222371 -0.134592 11 6 0 -0.878717 -1.580859 0.288812 12 6 0 -1.367175 0.817514 1.004017 13 6 0 -2.998763 -0.433024 -0.467692 14 6 0 -0.818947 -2.561858 -0.886570 15 6 0 0.489498 -1.408406 0.897811 16 6 0 -3.943044 -0.806079 0.487345 17 6 0 -3.470916 -0.247503 -1.767020 18 6 0 2.659021 -0.984274 1.074835 19 6 0 -5.286139 -0.988393 0.208170 20 6 0 -4.810075 -0.419807 -2.100273 21 6 0 -3.203774 2.529758 1.300526 22 6 0 2.417580 -1.300384 2.383232 23 6 0 -5.695400 -0.787348 -1.100643 24 6 0 3.954071 -0.573987 0.498436 25 6 0 -2.799269 3.644584 -0.421972 26 6 0 5.152259 -0.726580 1.207344 27 6 0 3.990502 -0.017016 -0.785791 28 6 0 6.357689 -0.323878 0.655584 29 6 0 5.190535 0.387187 -1.349121 30 6 0 6.379748 0.236128 -0.627242 31 6 0 7.625946 0.652948 -1.204311 32 1 0 -1.530209 -1.997646 1.061667 33 1 0 -0.313023 1.081601 1.107506 34 1 0 -1.735191 0.429376 1.952607 35 1 0 -0.160318 -2.178867 -1.666831 36 1 0 -1.815099 -2.714644 -1.308509 37 1 0 -0.436394 -3.527076 -0.546706 38 1 0 -1.012713 1.183285 -1.366110 39 1 0 -2.758109 0.033307 -2.532456 40 1 0 -5.983042 -1.274844 0.985311 41 1 0 -5.163980 -0.273356 -3.113407 42 1 0 -3.613118 2.120641 2.212755 43 1 0 3.102494 -1.307206 3.218096 44 1 0 -2.866901 4.390552 -1.200588 45 1 0 5.152771 -1.174213 2.194889 46 1 0 3.064217 0.097127 -1.336112 47 1 0 7.280696 -0.446816 1.210488 48 1 0 5.210193 0.820089 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599896 4.266376 6.292658 0.000000 5 N 5.073727 3.506607 6.083425 2.957298 0.000000 6 N 2.560114 5.326236 8.705739 3.094918 4.810881 7 N 5.960639 4.643302 6.400524 2.824591 1.353463 8 N 7.159222 4.713924 5.975949 4.773211 2.188179 9 N 9.348038 12.813862 15.748216 9.486651 11.058633 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107309 6.372483 2.392313 3.829917 12 C 3.663055 2.940649 6.368664 2.407092 1.449619 13 C 5.014793 2.369920 4.133587 2.419612 2.855133 14 C 3.920874 4.115328 6.398709 2.823899 5.019498 15 C 1.745048 4.151704 7.838996 3.014549 4.311848 16 C 5.234234 1.352251 3.588345 3.734384 3.369534 17 C 6.251299 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247138 9.962934 4.363003 5.656113 19 C 6.542564 2.333216 2.343797 4.864672 4.395150 20 C 7.400013 4.108183 2.353820 4.133914 4.586351 21 C 5.942853 3.576952 5.813211 4.189444 1.340487 22 C 1.715562 6.006574 10.146954 5.111244 5.867907 23 C 7.497677 3.587469 1.341101 4.989527 4.889825 24 C 3.981616 7.622058 11.115766 5.148915 6.606779 25 C 7.097821 5.188735 6.301246 4.032985 2.089253 26 C 4.705642 8.724173 12.422787 6.530651 7.789059 27 C 4.968936 8.020890 11.039551 4.835885 6.609364 28 C 6.079628 9.992355 13.521554 7.446491 8.794829 29 C 6.287198 9.382031 12.256420 6.007840 7.765105 30 C 6.759446 10.288408 13.446888 7.222851 8.784887 31 C 8.190483 11.681278 14.707474 8.451271 10.023120 32 H 2.775282 2.360260 6.080101 3.304465 4.075739 33 H 3.334526 3.904169 7.419210 2.568645 2.075251 34 H 3.346031 2.317230 6.386496 3.352830 2.059631 35 H 4.387965 4.966489 6.945148 2.534409 5.202440 36 H 4.787588 3.924969 5.467804 3.116326 5.151492 37 H 3.827549 4.629341 7.092710 3.850252 5.928582 38 H 5.212924 4.584272 6.350714 0.972466 2.488878 39 H 6.458437 4.491683 4.493320 2.328601 3.847707 40 H 6.948977 2.570444 2.608374 5.836207 5.085339 41 H 8.352831 5.191097 2.597624 4.752809 5.391985 42 H 5.822921 3.152821 5.825076 4.845596 2.128035 43 H 2.452448 6.815646 11.105678 6.150807 6.683394 44 H 8.043877 6.190791 6.756444 4.633740 3.130106 45 H 4.439305 8.714739 12.667092 7.041145 8.081545 46 H 4.898185 7.387379 10.111361 3.882192 5.891536 47 H 6.780267 10.858736 14.518105 8.493278 9.731313 48 H 7.108246 9.845514 12.366835 6.148318 8.026220 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979976 2.254793 0.000000 9 N 7.612548 10.697918 12.767894 0.000000 10 C 3.203380 2.980926 4.424075 10.334273 0.000000 11 C 2.491426 4.471348 5.864650 10.046162 1.558375 12 C 3.551062 2.430197 3.603350 10.353223 1.548997 13 C 4.652166 3.361866 4.203298 11.780236 1.536037 14 C 3.034524 5.407029 6.926102 10.127913 2.553815 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509463 4.205396 4.389558 12.885800 2.574307 17 C 5.475739 3.644349 4.509951 12.167577 2.548410 18 C 1.379284 6.027047 7.802499 6.864833 4.411185 19 C 6.842339 5.099599 4.859979 14.184188 3.864219 20 C 6.815253 4.634749 4.967920 13.523811 3.842657 21 C 6.049059 2.199935 1.323606 12.300788 3.533923 22 C 2.314160 6.502308 7.984988 7.766153 4.791663 23 C 7.380634 5.253412 5.111342 14.449642 4.328432 24 C 2.458210 6.738667 8.669558 5.389340 5.515957 25 C 6.440663 1.321884 1.355362 11.802711 4.085029 26 C 3.736021 7.974257 9.821096 4.831787 6.818798 27 C 2.841324 6.461769 8.566178 4.832345 5.546838 28 C 4.873828 8.820954 10.747522 3.509326 7.912047 29 C 4.223922 7.475516 9.609643 3.509791 6.841010 30 C 5.069628 8.599519 10.651995 2.595179 7.922532 31 C 6.470770 9.730494 11.798610 1.159993 9.244015 32 H 3.327947 4.961069 5.978736 10.940127 2.140769 33 H 2.963640 2.720372 4.198929 9.368002 2.164683 34 H 3.990777 3.305019 3.917092 10.997445 2.197734 35 H 2.808369 5.334547 7.110479 9.347131 2.829927 36 H 4.068582 5.512327 6.830485 11.091605 2.771295 37 H 3.275027 6.411619 7.883654 10.194428 3.500352 38 H 3.769360 1.992636 4.082501 9.652591 1.934927 39 H 5.246927 3.540004 4.826458 11.463842 2.713404 40 H 7.577858 5.922421 5.387626 15.027215 4.725769 41 H 7.554733 5.218244 5.569394 13.929815 4.711392 42 H 6.374984 3.227743 2.152822 12.896825 3.924974 43 H 3.356717 7.350428 8.732380 7.730774 5.807819 44 H 7.161896 2.101101 2.150388 12.001395 4.923957 45 H 4.091004 8.430874 10.131150 5.633759 7.126030 46 H 2.472410 5.646688 7.817562 5.650009 4.744171 47 H 5.836494 9.801992 11.669115 3.492050 8.899938 48 H 4.856340 7.560019 9.748392 3.492512 7.153999 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838018 4.492071 17 C 3.567041 3.638493 1.394848 3.628274 4.912626 18 C 3.672783 4.411544 5.890143 4.293267 2.217670 19 C 4.447796 4.387818 2.448942 4.861076 5.831809 20 C 4.744612 4.798034 2.438513 4.689409 6.168574 21 C 4.829764 2.528396 3.456400 6.032855 5.414016 22 C 3.915461 4.551055 6.181978 4.770537 2.436318 23 C 5.075499 5.073333 2.792495 5.193699 6.529357 24 C 4.941010 5.523364 7.021052 5.352717 3.585949 25 C 5.612396 3.475148 4.082741 6.531266 6.171752 26 C 6.160046 6.702880 8.326528 6.588476 4.722504 27 C 5.225866 5.710041 7.008857 5.442167 4.126442 28 C 7.353916 7.816502 9.424269 7.674040 5.972482 29 C 6.587249 6.980402 8.277334 6.710044 5.511136 30 C 7.538296 7.938125 9.403705 7.727689 6.302803 31 C 8.919003 9.261751 10.705437 9.041690 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624528 34 H 2.746417 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191448 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424239 2.713669 3.780687 3.754842 39 H 3.754623 3.880247 2.130405 3.633754 4.938848 40 H 5.160706 5.067992 3.424296 5.641651 6.474509 41 H 5.625668 5.706041 3.422494 5.392157 7.024245 42 H 4.987946 2.864166 3.752791 6.272081 5.569085 43 H 4.950316 5.421672 7.181543 5.813788 3.495957 44 H 6.467530 4.458257 4.880718 7.254566 7.021155 45 H 6.338560 6.920611 8.607334 6.861659 4.845965 46 H 4.582875 5.062845 6.147758 4.727711 3.726422 47 H 8.289243 8.742245 10.415553 8.629905 6.866061 48 H 7.054416 7.379905 8.513125 7.064610 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796698 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512206 4.146611 6.838985 4.231651 4.779703 22 C 6.655543 7.280627 1.367524 8.010962 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769769 1.475712 9.254052 9.142610 25 C 4.684386 4.172361 7.311613 5.295854 4.835215 26 C 9.124103 9.134303 2.510020 10.489378 10.501549 27 C 8.073701 7.529189 2.484021 9.380171 8.907315 28 C 10.313385 10.123058 3.780481 11.671353 11.503168 29 C 9.392484 8.694722 3.763646 10.680734 10.061196 30 C 10.434966 9.928170 4.269690 11.759689 11.305405 31 C 11.782699 11.147547 5.704853 13.092404 12.514319 32 H 2.751626 3.851079 4.310075 3.981716 4.821302 33 H 4.138235 4.472326 3.619662 5.461278 5.724294 34 H 2.923689 4.160112 4.698722 4.202661 5.157699 35 H 4.564432 3.834092 4.110043 5.586314 4.990231 36 H 3.375776 3.006451 5.356516 4.162737 3.855263 37 H 4.557376 4.631748 4.321670 5.525829 5.585497 38 H 3.997462 2.872393 4.913060 5.045464 4.186747 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413442 4.633243 7.090493 4.059982 5.146727 43 H 7.572828 8.317696 2.212357 8.917985 9.575034 44 H 5.568858 4.711394 8.037545 6.063857 5.265445 45 H 9.262024 9.535381 2.740326 10.627908 10.875470 46 H 7.296744 6.558384 2.673252 8.561051 7.928154 47 H 11.252748 11.158066 4.654797 12.618371 12.535893 48 H 9.717815 8.765440 4.630817 10.952218 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887805 0.000000 23 C 4.793434 8.844266 0.000000 24 C 7.842915 2.537896 9.783398 0.000000 25 C 2.091282 7.716047 5.337620 8.015677 0.000000 26 C 8.968595 3.031573 11.090636 1.400531 9.218922 27 C 7.911788 3.763486 9.721587 1.400280 7.722737 28 C 9.999037 4.411665 12.189179 2.421699 10.037912 29 C 9.059562 4.946477 10.951934 2.422017 8.677972 30 C 10.040961 5.207936 12.127688 2.794162 9.793572 31 C 11.272952 6.619143 13.399383 4.229348 10.874145 32 H 4.832727 4.221107 4.846568 5.693976 5.970465 33 H 3.238959 3.841552 6.110555 4.617362 3.884533 34 H 2.644532 4.519182 5.146457 5.957269 4.136236 35 H 6.343420 4.880604 5.735332 4.918559 6.513549 36 H 6.019903 5.791775 4.337559 6.413329 6.495715 37 H 6.910564 4.657023 5.955679 5.393444 7.551916 38 H 3.704684 5.656243 5.087379 5.588692 3.184520 39 H 4.595936 7.261575 3.369160 7.389755 4.182960 40 H 4.722149 8.516178 2.161388 9.973689 6.026411 41 H 5.584143 9.420609 2.144251 9.811965 5.309042 42 H 1.080325 6.935545 4.875542 8.213541 3.150641 43 H 7.626819 1.079885 9.814515 2.942677 8.520629 44 H 3.135540 8.553143 5.900936 8.605754 1.080410 45 H 9.184287 2.744570 11.344295 2.162199 9.659384 46 H 7.221998 4.025506 8.807306 2.146580 6.913795 47 H 10.899183 5.074821 13.184702 3.404353 11.000462 48 H 9.326932 5.884771 11.093187 3.404988 8.707402 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527797 8.391041 33 H 5.757499 4.828236 6.832130 6.066826 6.965440 34 H 7.023433 6.362519 8.230696 7.672605 8.517346 35 H 6.212366 4.762262 7.163728 5.942828 7.048787 36 H 7.669810 6.423040 8.738872 7.661717 8.736515 37 H 6.492496 5.654652 7.606939 6.901279 7.786396 38 H 6.948175 5.177804 7.789840 6.254147 7.489426 39 H 8.782793 6.971164 9.663795 8.044032 9.336562 40 H 11.151001 10.207376 12.381708 11.535196 12.558739 41 H 11.193708 9.449235 12.122569 10.524495 11.819401 42 H 9.270887 8.448426 10.383518 9.653815 10.558141 43 H 2.929470 4.299333 4.257898 5.300034 5.282888 44 H 9.812752 8.162273 10.524461 8.998404 10.153250 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279823 3.311405 0.000000 34 H 9.881650 2.593497 1.778245 0.000000 35 H 8.298133 3.058454 4.283797 4.731119 0.000000 36 H 10.024214 2.492585 4.743927 4.530577 1.775881 37 H 9.105293 2.474359 4.898116 4.856640 1.774419 38 H 8.656435 4.034876 2.572680 3.479115 3.481534 39 H 10.486970 4.306997 4.508513 4.617253 3.520162 40 H 13.918168 4.511762 6.141407 4.678062 6.461829 41 H 12.964756 5.797302 6.571438 6.157510 5.546187 42 H 11.838371 4.756448 3.632053 2.540604 6.742313 43 H 6.622802 5.156436 4.671910 5.293427 5.938707 44 H 11.138651 6.907504 4.774803 5.187902 7.120411 45 H 4.583631 6.828211 6.012155 7.076314 6.644631 46 H 4.597356 5.589827 4.283247 5.827553 3.960700 47 H 2.675805 8.947584 7.746692 9.088711 8.163801 48 H 2.675812 8.059968 6.517588 8.175670 6.188140 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152546 4.691469 2.393579 0.000000 40 H 4.970552 6.179396 6.022935 4.948347 0.000000 41 H 4.520238 6.286869 4.733695 2.493945 4.298062 42 H 6.245972 7.042933 4.522059 5.254049 4.318852 43 H 6.830355 5.623636 6.644729 8.319404 9.355925 44 H 7.183436 8.308054 3.708366 4.557554 6.825336 45 H 7.949713 6.655154 7.500114 9.294510 11.201765 46 H 5.631566 5.100223 4.219241 5.944307 9.440562 47 H 9.706795 8.492891 8.836103 10.724633 13.291466 48 H 7.932140 7.348997 6.309549 8.009297 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041887 0.000000 43 H 10.463812 7.606595 0.000000 44 H 5.539628 4.166563 9.360710 0.000000 45 H 11.637221 9.364678 2.295273 10.334942 0.000000 46 H 8.426105 7.827890 4.765966 7.323252 4.294920 47 H 13.175588 11.237062 4.714672 11.497267 2.454835 48 H 10.460063 10.014758 6.315965 8.904624 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292820294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871651499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2484 957. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1460 489. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000556 -0.000003505 -0.000002315 2 9 0.000000383 -0.000002275 -0.000000381 3 9 -0.000000400 0.000001997 0.000000436 4 8 -0.000000280 0.000001700 0.000000580 5 7 0.000000177 -0.000000905 0.000003390 6 7 -0.000000082 -0.000000471 -0.000001591 7 7 0.000000057 0.000000636 0.000004199 8 7 0.000000258 -0.000000756 0.000005653 9 7 -0.000000374 0.000001909 -0.000000555 10 6 -0.000000064 0.000000176 0.000000232 11 6 0.000000035 -0.000000378 -0.000001726 12 6 0.000000267 -0.000001337 0.000001467 13 6 -0.000000153 0.000000640 0.000000283 14 6 -0.000000274 0.000001165 -0.000003041 15 6 0.000000251 -0.000001146 -0.000001935 16 6 0.000000188 -0.000000527 -0.000000139 17 6 -0.000000403 0.000002392 0.000000593 18 6 0.000000213 -0.000001492 -0.000001790 19 6 -0.000000043 -0.000000171 -0.000000022 20 6 -0.000000463 0.000002873 0.000000646 21 6 0.000000426 -0.000001762 0.000004153 22 6 0.000000520 -0.000003247 -0.000002092 23 6 -0.000000202 0.000001562 0.000000508 24 6 0.000000122 -0.000000805 -0.000001566 25 6 -0.000000039 0.000000625 0.000005470 26 6 0.000000308 -0.000001727 -0.000002009 27 6 -0.000000176 0.000000874 -0.000000849 28 6 0.000000145 -0.000001046 -0.000001828 29 6 -0.000000238 0.000001589 -0.000000539 30 6 -0.000000147 0.000000591 -0.000001009 31 6 -0.000000229 0.000001364 -0.000000782 32 1 0.000000201 -0.000001395 -0.000002166 33 1 0.000000276 -0.000001473 0.000001605 34 1 0.000000474 -0.000002543 0.000001057 35 1 -0.000000440 0.000002166 -0.000002714 36 1 -0.000000370 0.000001740 -0.000003049 37 1 -0.000000215 0.000000691 -0.000004434 38 1 -0.000000239 0.000001781 0.000001913 39 1 -0.000000576 0.000003382 0.000000812 40 1 0.000000214 -0.000001170 -0.000000180 41 1 -0.000000727 0.000004217 0.000000935 42 1 0.000000564 -0.000002846 0.000003730 43 1 0.000000723 -0.000004368 -0.000002314 44 1 -0.000000146 0.000001640 0.000006565 45 1 0.000000475 -0.000003076 -0.000002602 46 1 -0.000000305 0.000001643 -0.000000457 47 1 0.000000264 -0.000001833 -0.000002146 48 1 -0.000000511 0.000002902 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000027 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= 7.28D-12 DEPred=-5.30D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00318 0.00350 0.00523 0.00593 Eigenvalues --- 0.00828 0.00918 0.01212 0.01391 0.01486 Eigenvalues --- 0.01713 0.01852 0.01938 0.02088 0.02101 Eigenvalues --- 0.02150 0.02160 0.02170 0.02193 0.02203 Eigenvalues --- 0.02213 0.02215 0.02220 0.02228 0.02251 Eigenvalues --- 0.02261 0.02277 0.02288 0.02316 0.02477 Eigenvalues --- 0.02513 0.02658 0.02726 0.03148 0.03898 Eigenvalues --- 0.04939 0.05149 0.05320 0.05567 0.05611 Eigenvalues --- 0.05692 0.05992 0.06446 0.06550 0.07074 Eigenvalues --- 0.07595 0.08258 0.08447 0.09319 0.12430 Eigenvalues --- 0.14522 0.15223 0.15579 0.15937 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16014 Eigenvalues --- 0.16034 0.16076 0.16155 0.16382 0.17130 Eigenvalues --- 0.17469 0.19462 0.20280 0.21945 0.22200 Eigenvalues --- 0.22736 0.22888 0.23294 0.23878 0.24074 Eigenvalues --- 0.24152 0.24718 0.24791 0.25003 0.25136 Eigenvalues --- 0.25368 0.25760 0.25848 0.26524 0.27306 Eigenvalues --- 0.28277 0.28973 0.29578 0.30494 0.31852 Eigenvalues --- 0.32366 0.32866 0.33471 0.34509 0.34523 Eigenvalues --- 0.34566 0.34652 0.34766 0.34885 0.35036 Eigenvalues --- 0.35432 0.35488 0.35537 0.35571 0.35648 Eigenvalues --- 0.35723 0.35766 0.36010 0.36065 0.36207 Eigenvalues --- 0.36438 0.40336 0.41393 0.42011 0.42669 Eigenvalues --- 0.42999 0.43534 0.44118 0.45722 0.46326 Eigenvalues --- 0.46535 0.46842 0.47523 0.47687 0.47849 Eigenvalues --- 0.47962 0.48990 0.49737 0.50060 0.52008 Eigenvalues --- 0.52602 0.53617 0.54915 0.56393 0.61172 Eigenvalues --- 0.65016 0.65550 1.28911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.56270284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86029 0.13971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 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0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.221925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701320 2.596193 2 9 0 -3.549688 -0.999805 1.766532 3 9 0 -6.991861 -0.956869 -1.398974 4 8 0 -0.814832 0.236483 -1.265648 5 7 0 -2.119186 2.019127 0.700681 6 7 0 1.555772 -1.052690 0.249864 7 7 0 -1.848931 2.725764 -0.421588 8 7 0 -3.658769 3.572141 0.623506 9 7 0 8.633151 0.990315 -1.670477 10 6 0 -1.514148 -0.222368 -0.134588 11 6 0 -0.878716 -1.580855 0.288817 12 6 0 -1.367180 0.817517 1.004022 13 6 0 -2.998762 -0.433023 -0.467691 14 6 0 -0.818946 -2.561854 -0.886565 15 6 0 0.489499 -1.408401 0.897815 16 6 0 -3.943044 -0.806083 0.487343 17 6 0 -3.470913 -0.247499 -1.767020 18 6 0 2.659023 -0.984271 1.074836 19 6 0 -5.286139 -0.988399 0.208165 20 6 0 -4.810071 -0.419805 -2.100275 21 6 0 -3.203787 2.529753 1.300520 22 6 0 2.417583 -1.300380 2.383234 23 6 0 -5.695398 -0.787351 -1.100648 24 6 0 3.954073 -0.573986 0.498436 25 6 0 -2.799271 3.644584 -0.421972 26 6 0 5.152262 -0.726583 1.207341 27 6 0 3.990503 -0.017015 -0.785792 28 6 0 6.357691 -0.323885 0.655579 29 6 0 5.190536 0.387185 -1.349123 30 6 0 6.379750 0.236122 -0.627247 31 6 0 7.625948 0.652940 -1.204317 32 1 0 -1.530207 -1.997642 1.061672 33 1 0 -0.313028 1.081605 1.107514 34 1 0 -1.735198 0.429377 1.952611 35 1 0 -0.160318 -2.178863 -1.666826 36 1 0 -1.815098 -2.714642 -1.308503 37 1 0 -0.436391 -3.527072 -0.546701 38 1 0 -1.012709 1.183291 -1.366102 39 1 0 -2.758106 0.033315 -2.532453 40 1 0 -5.983042 -1.274854 0.985305 41 1 0 -5.163975 -0.273351 -3.113409 42 1 0 -3.613137 2.120633 2.212746 43 1 0 3.102497 -1.307203 3.218097 44 1 0 -2.866900 4.390554 -1.200587 45 1 0 5.152775 -1.174217 2.194886 46 1 0 3.064217 0.097131 -1.336111 47 1 0 7.280699 -0.446826 1.210481 48 1 0 5.210194 0.820089 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599894 4.266376 6.292659 0.000000 5 N 5.073729 3.506612 6.083426 2.957297 0.000000 6 N 2.560114 5.326237 8.705738 3.094917 4.810885 7 N 5.960638 4.643309 6.400532 2.824592 1.353463 8 N 7.159226 4.713927 5.975940 4.773206 2.188179 9 N 9.348038 12.813867 15.748214 9.486651 11.058644 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372483 2.392313 3.829917 12 C 3.663056 2.940650 6.368664 2.407092 1.449619 13 C 5.014795 2.369919 4.133588 2.419612 2.855133 14 C 3.920873 4.115322 6.398705 2.823900 5.019498 15 C 1.745048 4.151705 7.838997 3.014547 4.311849 16 C 5.234237 1.352251 3.588345 3.734385 3.369537 17 C 6.251301 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247142 9.962934 4.363001 5.656118 19 C 6.542567 2.333216 2.343797 4.864673 4.395153 20 C 7.400015 4.108183 2.353820 4.133915 4.586350 21 C 5.942859 3.576954 5.813202 4.189440 1.340487 22 C 1.715562 6.006579 10.146957 5.111242 5.867911 23 C 7.497680 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622062 11.115766 5.148914 6.606786 25 C 7.097821 5.188741 6.301247 4.032982 2.089253 26 C 4.705642 8.724178 12.422787 6.530650 7.789068 27 C 4.968936 8.020893 11.039550 4.835884 6.609371 28 C 6.079628 9.992360 13.521554 7.446491 8.794839 29 C 6.287198 9.382035 12.256418 6.007839 7.765112 30 C 6.759446 10.288412 13.446887 7.222850 8.784896 31 C 8.190483 11.681283 14.707472 8.451271 10.023130 32 H 2.775282 2.360256 6.080103 3.304466 4.075738 33 H 3.334526 3.904170 7.419210 2.568645 2.075251 34 H 3.346036 2.317232 6.386495 3.352831 2.059631 35 H 4.387965 4.966484 6.945142 2.534410 5.202439 36 H 4.787587 3.924960 5.467799 3.116330 5.151491 37 H 3.827548 4.629335 7.092708 3.850253 5.928581 38 H 5.212921 4.584274 6.350718 0.972466 2.488876 39 H 6.458438 4.491683 4.493320 2.328601 3.847704 40 H 6.948981 2.570443 2.608375 5.836208 5.085342 41 H 8.352833 5.191097 2.597624 4.752809 5.391983 42 H 5.822929 3.152819 5.825059 4.845591 2.128035 43 H 2.452448 6.815652 11.105682 6.150806 6.683399 44 H 8.043877 6.190798 6.756449 4.633738 3.130106 45 H 4.439305 8.714744 12.667094 7.041144 8.081554 46 H 4.898185 7.387381 10.111359 3.882191 5.891541 47 H 6.780267 10.858742 14.518106 8.493277 9.731324 48 H 7.108246 9.845517 12.366832 6.148317 8.026227 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979979 2.254793 0.000000 9 N 7.612548 10.697923 12.767908 0.000000 10 C 3.203381 2.980928 4.424071 10.334275 0.000000 11 C 2.491426 4.471349 5.864647 10.046162 1.558375 12 C 3.551067 2.430197 3.603350 10.353233 1.548997 13 C 4.652166 3.361870 4.203292 11.780237 1.536037 14 C 3.034523 5.407031 6.926097 10.127910 2.553815 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509463 4.205402 4.389556 12.885803 2.574306 17 C 5.475739 3.644353 4.509939 12.167575 2.548410 18 C 1.379284 6.027047 7.802506 6.864833 4.411186 19 C 6.842339 5.099607 4.859976 14.184189 3.864219 20 C 6.815252 4.634754 4.967908 13.523809 3.842657 21 C 6.049064 2.199935 1.323606 12.300804 3.533919 22 C 2.314160 6.502308 7.984996 7.766154 4.791664 23 C 7.380633 5.253419 5.111334 14.449641 4.328432 24 C 2.458210 6.738669 8.669567 5.389340 5.515959 25 C 6.440664 1.321884 1.355362 11.802720 4.085028 26 C 3.736021 7.974259 9.821108 4.831787 6.818800 27 C 2.841324 6.461770 8.566185 4.832345 5.546839 28 C 4.873828 8.820958 10.747536 3.509326 7.912050 29 C 4.223922 7.475518 9.609652 3.509791 6.841012 30 C 5.069628 8.599523 10.652007 2.595179 7.922534 31 C 6.470770 9.730499 11.798624 1.159993 9.244017 32 H 3.327947 4.961070 5.978733 10.940127 2.140769 33 H 2.963646 2.720369 4.198930 9.368015 2.164683 34 H 3.990783 3.305019 3.917093 10.997457 2.197734 35 H 2.808368 5.334548 7.110474 9.347128 2.829927 36 H 4.068581 5.512331 6.830478 11.091603 2.771296 37 H 3.275025 6.411621 7.883650 10.194422 3.500352 38 H 3.769357 1.992636 4.082497 9.652591 1.934928 39 H 5.246926 3.540005 4.826444 11.463838 2.713404 40 H 7.577858 5.922429 5.387625 15.027217 4.725769 41 H 7.554732 5.218248 5.569380 13.929810 4.711392 42 H 6.374990 3.227743 2.152822 12.896845 3.924969 43 H 3.356717 7.350427 8.732390 7.730775 5.807821 44 H 7.161896 2.101101 2.150388 12.001400 4.923956 45 H 4.091004 8.430876 10.131163 5.633759 7.126032 46 H 2.472410 5.646688 7.817566 5.650010 4.744172 47 H 5.836493 9.801996 11.669131 3.492050 8.899940 48 H 4.856341 7.560021 9.748400 3.492512 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838013 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672783 4.411549 5.890144 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861071 5.831810 20 C 4.744613 4.798033 2.438513 4.689409 6.168574 21 C 4.829762 2.528396 3.456392 6.032849 5.414018 22 C 3.915461 4.551060 6.181980 4.770536 2.436318 23 C 5.075499 5.073333 2.792495 5.193696 6.529357 24 C 4.941010 5.523372 7.021053 5.352715 3.585949 25 C 5.612394 3.475148 4.082740 6.531265 6.171751 26 C 6.160046 6.702888 8.326530 6.588474 4.722504 27 C 5.225866 5.710048 7.008857 5.442165 4.126442 28 C 7.353916 7.816511 9.424270 7.674037 5.972482 29 C 6.587249 6.980410 8.277335 6.710042 5.511136 30 C 7.538296 7.938134 9.403706 7.727686 6.302803 31 C 8.919002 9.261760 10.705438 9.041687 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184149 2.624530 34 H 2.746417 1.088995 2.863249 4.224678 3.072344 35 H 2.167545 4.191449 3.541560 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424237 2.713672 3.780689 3.754839 39 H 3.754626 3.880245 2.130405 3.633757 4.938848 40 H 5.160705 5.067993 3.424296 5.641644 6.474509 41 H 5.625669 5.706040 3.422494 5.392158 7.024246 42 H 4.987943 2.864166 3.752780 6.272074 5.569088 43 H 4.950316 5.421677 7.181545 5.813787 3.495957 44 H 6.467529 4.458257 4.880719 7.254565 7.021153 45 H 6.338559 6.920620 8.607336 6.861656 4.845965 46 H 4.582875 5.062850 6.147758 4.727711 3.726423 47 H 8.289243 8.742254 10.415555 8.629902 6.866061 48 H 7.054417 7.379913 8.513125 7.064609 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796698 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512202 4.146599 6.838994 4.231645 4.779691 22 C 6.655547 7.280628 1.367524 8.010966 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900535 7.769769 1.475712 9.254054 9.142609 25 C 4.684390 4.172358 7.311615 5.295858 4.835212 26 C 9.124106 9.134303 2.510020 10.489380 10.501549 27 C 8.073702 7.529188 2.484021 9.380172 8.907313 28 C 10.313388 10.123057 3.780481 11.671355 11.503167 29 C 9.392485 8.694721 3.763646 10.680735 10.061193 30 C 10.434968 9.928168 4.269690 11.759690 11.305403 31 C 11.782701 11.147545 5.704853 13.092406 12.514316 32 H 2.751626 3.851082 4.310075 3.981716 4.821305 33 H 4.138235 4.472326 3.619669 5.461279 5.724294 34 H 2.923689 4.160111 4.698730 4.202661 5.157698 35 H 4.564426 3.834090 4.110043 5.586308 4.990228 36 H 3.375769 3.006453 5.356515 4.162730 3.855263 37 H 4.557372 4.631749 4.321667 5.525824 5.585497 38 H 3.997465 2.872396 4.913056 5.045468 4.186751 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413432 4.633228 7.090505 4.059969 5.146710 43 H 7.572833 8.317697 2.212357 8.917990 9.575035 44 H 5.568863 4.711392 8.037545 6.063863 5.265445 45 H 9.262027 9.535381 2.740326 10.627911 10.875470 46 H 7.296745 6.558382 2.673252 8.561051 7.928151 47 H 11.252751 11.158065 4.654797 12.618374 12.535892 48 H 9.717815 8.765437 4.630817 10.952218 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793424 8.844269 0.000000 24 C 7.842926 2.537896 9.783399 0.000000 25 C 2.091282 7.716049 5.337621 8.015681 0.000000 26 C 8.968609 3.031573 11.090637 1.400532 9.218929 27 C 7.911797 3.763486 9.721586 1.400280 7.722740 28 C 9.999053 4.411666 12.189180 2.421699 10.037920 29 C 9.059573 4.946477 10.951933 2.422017 8.677977 30 C 10.040976 5.207936 12.127687 2.794162 9.793578 31 C 11.272968 6.619143 13.399383 4.229348 10.874153 32 H 4.832724 4.221107 4.846570 5.693976 5.970464 33 H 3.238961 3.841556 6.110555 4.617371 3.884532 34 H 2.644533 4.519190 5.146456 5.957278 4.136237 35 H 6.343415 4.880604 5.735327 4.918557 6.513546 36 H 6.019895 5.791774 4.337555 6.413328 6.495714 37 H 6.910559 4.657020 5.955676 5.393440 7.551914 38 H 3.704680 5.656239 5.087383 5.588690 3.184518 39 H 4.595924 7.261575 3.369160 7.389753 4.182953 40 H 4.722145 8.516182 2.161388 9.973691 6.026417 41 H 5.584130 9.420610 2.144251 9.811963 5.309038 42 H 1.080325 6.935559 4.875526 8.213556 3.150641 43 H 7.626831 1.079885 9.814518 2.942677 8.520632 44 H 3.135540 8.553144 5.900940 8.605755 1.080410 45 H 9.184302 2.744571 11.344296 2.162199 9.659391 46 H 7.222004 4.025506 8.807304 2.146580 6.913795 47 H 10.899201 5.074821 13.184703 3.404353 11.000470 48 H 9.326942 5.884771 11.093185 3.404988 8.707406 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527797 8.391041 33 H 5.757509 4.828246 6.832141 6.066837 6.965452 34 H 7.023444 6.362528 8.230708 7.672615 8.517358 35 H 6.212364 4.762261 7.163725 5.942826 7.048785 36 H 7.669808 6.423039 8.738869 7.661716 8.736512 37 H 6.492491 5.654649 7.606934 6.901275 7.786391 38 H 6.948172 5.177802 7.789838 6.254145 7.489425 39 H 8.782791 6.971161 9.663793 8.044029 9.336560 40 H 11.151004 10.207377 12.381711 11.535197 12.558741 41 H 11.193706 9.449232 12.122567 10.524491 11.819397 42 H 9.270906 8.448438 10.383538 9.653829 10.558159 43 H 2.929470 4.299333 4.257899 5.300034 5.282888 44 H 9.812756 8.162273 10.524466 8.998406 10.153254 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279835 3.311403 0.000000 34 H 9.881661 2.593495 1.778245 0.000000 35 H 8.298130 3.058454 4.283800 4.731119 0.000000 36 H 10.024212 2.492585 4.743928 4.530575 1.775881 37 H 9.105288 2.474359 4.898117 4.856639 1.774419 38 H 8.656434 4.034876 2.572678 3.479114 3.481535 39 H 10.486966 4.307000 4.508512 4.617251 3.520162 40 H 13.918170 4.511761 6.141408 4.678062 6.461822 41 H 12.964752 5.797305 6.571437 6.157508 5.546185 42 H 11.838390 4.756443 3.632056 2.540605 6.742307 43 H 6.622803 5.156436 4.671914 5.293435 5.938707 44 H 11.138656 6.907504 4.774802 5.187903 7.120409 45 H 4.583631 6.828210 6.012164 7.076325 6.644629 46 H 4.597357 5.589827 4.283256 5.827560 3.960701 47 H 2.675805 8.947584 7.746703 9.088723 8.163798 48 H 2.675812 8.059968 6.517598 8.175679 6.188139 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152552 4.691473 2.393581 0.000000 40 H 4.970543 6.179390 6.022939 4.948347 0.000000 41 H 4.520240 6.286870 4.733698 2.493945 4.298062 42 H 6.245960 7.042927 4.522055 5.254035 4.318841 43 H 6.830354 5.623634 6.644725 8.319404 9.355930 44 H 7.183436 8.308053 3.708364 4.557548 6.825344 45 H 7.949710 6.655148 7.500111 9.294509 11.201769 46 H 5.631567 5.100223 4.219238 5.944304 9.440562 47 H 9.706792 8.492884 8.836101 10.724631 13.291470 48 H 7.932139 7.348994 6.309547 8.009293 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041869 0.000000 43 H 10.463814 7.606611 0.000000 44 H 5.539626 4.166563 9.360711 0.000000 45 H 11.637220 9.364698 2.295275 10.334946 0.000000 46 H 8.426102 7.827899 4.765966 7.323251 4.294920 47 H 13.175585 11.237084 4.714673 11.497273 2.454835 48 H 10.460058 10.014771 6.315965 8.904625 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291374407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870205518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3060 377. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 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 0.000000532 -0.000003441 -0.000002303 2 9 0.000000388 -0.000002252 -0.000000382 3 9 -0.000000327 0.000002013 0.000000470 4 8 -0.000000270 0.000001634 0.000000596 5 7 0.000000261 -0.000000883 0.000003237 6 7 0.000000135 -0.000000318 -0.000001617 7 7 -0.000000118 0.000000480 0.000003957 8 7 0.000000318 -0.000000750 0.000005655 9 7 -0.000000315 0.000001958 -0.000000568 10 6 0.000000010 0.000000170 0.000000166 11 6 0.000000017 -0.000000368 -0.000001786 12 6 0.000000266 -0.000001343 0.000001505 13 6 -0.000000080 0.000000681 0.000000211 14 6 -0.000000261 0.000001133 -0.000003083 15 6 0.000000131 -0.000001351 -0.000001798 16 6 0.000000078 -0.000000589 0.000000065 17 6 -0.000000445 0.000002391 0.000000528 18 6 0.000000280 -0.000001538 -0.000001752 19 6 0.000000003 -0.000000142 0.000000014 20 6 -0.000000487 0.000002858 0.000000685 21 6 0.000000321 -0.000001556 0.000004218 22 6 0.000000527 -0.000003250 -0.000002227 23 6 -0.000000252 0.000001589 0.000000353 24 6 0.000000076 -0.000000812 -0.000001546 25 6 0.000000039 0.000000611 0.000005705 26 6 0.000000234 -0.000001760 -0.000002049 27 6 -0.000000162 0.000000881 -0.000000807 28 6 0.000000135 -0.000001052 -0.000001780 29 6 -0.000000267 0.000001578 -0.000000543 30 6 -0.000000075 0.000000652 -0.000001080 31 6 -0.000000363 0.000001288 -0.000000725 32 1 0.000000187 -0.000001381 -0.000002147 33 1 0.000000313 -0.000001489 0.000001617 34 1 0.000000451 -0.000002571 0.000001111 35 1 -0.000000430 0.000002174 -0.000002717 36 1 -0.000000375 0.000001742 -0.000003043 37 1 -0.000000216 0.000000703 -0.000004429 38 1 -0.000000300 0.000001813 0.000001915 39 1 -0.000000554 0.000003368 0.000000792 40 1 0.000000203 -0.000001153 -0.000000180 41 1 -0.000000706 0.000004203 0.000000957 42 1 0.000000587 -0.000002834 0.000003778 43 1 0.000000702 -0.000004351 -0.000002327 44 1 -0.000000149 0.000001610 0.000006561 45 1 0.000000482 -0.000003063 -0.000002603 46 1 -0.000000288 0.000001632 -0.000000467 47 1 0.000000273 -0.000001820 -0.000002134 48 1 -0.000000510 0.000002907 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000052 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= -8.46D-11 DEPred=-3.22D-12 R= 2.63D+01 Trust test= 2.63D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00314 0.00377 0.00508 0.00606 Eigenvalues --- 0.00830 0.00924 0.01182 0.01390 0.01497 Eigenvalues --- 0.01709 0.01859 0.01939 0.02095 0.02101 Eigenvalues --- 0.02148 0.02159 0.02171 0.02194 0.02203 Eigenvalues --- 0.02213 0.02216 0.02226 0.02228 0.02251 Eigenvalues --- 0.02263 0.02277 0.02288 0.02317 0.02470 Eigenvalues --- 0.02512 0.02673 0.02728 0.03182 0.03909 Eigenvalues --- 0.04948 0.05136 0.05306 0.05565 0.05612 Eigenvalues --- 0.05691 0.06000 0.06427 0.06539 0.06947 Eigenvalues --- 0.07627 0.08337 0.08442 0.09318 0.12383 Eigenvalues --- 0.14716 0.15256 0.15650 0.15937 0.15996 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16010 Eigenvalues --- 0.16031 0.16075 0.16148 0.16398 0.17105 Eigenvalues --- 0.17590 0.19471 0.19883 0.21972 0.22254 Eigenvalues --- 0.22817 0.23008 0.23370 0.23921 0.24073 Eigenvalues --- 0.24205 0.24757 0.24819 0.24994 0.25092 Eigenvalues --- 0.25397 0.25773 0.25868 0.26563 0.27314 Eigenvalues --- 0.28292 0.28947 0.29546 0.30462 0.31897 Eigenvalues --- 0.32544 0.32678 0.33451 0.34513 0.34530 Eigenvalues --- 0.34552 0.34601 0.34686 0.34867 0.35073 Eigenvalues --- 0.35433 0.35489 0.35538 0.35576 0.35657 Eigenvalues --- 0.35739 0.35773 0.36018 0.36064 0.36239 Eigenvalues --- 0.36328 0.40330 0.41341 0.42017 0.42666 Eigenvalues --- 0.43000 0.43546 0.44337 0.45832 0.46324 Eigenvalues --- 0.46517 0.46828 0.47507 0.47706 0.47859 Eigenvalues --- 0.47977 0.49063 0.49840 0.50153 0.51975 Eigenvalues --- 0.52591 0.53653 0.54916 0.56401 0.61064 Eigenvalues --- 0.64870 0.65189 1.28818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.73058192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77855145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.653567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763172 -1.701341 2.596181 2 9 0 -3.549683 -0.999779 1.766538 3 9 0 -6.991871 -0.956852 -1.398953 4 8 0 -0.814836 0.236470 -1.265666 5 7 0 -2.119169 2.019121 0.700674 6 7 0 1.555769 -1.052702 0.249856 7 7 0 -1.848938 2.725749 -0.421607 8 7 0 -3.658736 3.572154 0.623535 9 7 0 8.633144 0.990351 -1.670450 10 6 0 -1.514147 -0.222376 -0.134601 11 6 0 -0.878719 -1.580866 0.288801 12 6 0 -1.367164 0.817509 1.004007 13 6 0 -2.998764 -0.433024 -0.467695 14 6 0 -0.818949 -2.561863 -0.886582 15 6 0 0.489495 -1.408418 0.897803 16 6 0 -3.943044 -0.806067 0.487348 17 6 0 -3.470919 -0.247512 -1.767023 18 6 0 2.659018 -0.984281 1.074832 19 6 0 -5.286141 -0.988376 0.208179 20 6 0 -4.810080 -0.419812 -2.100271 21 6 0 -3.203746 2.529764 1.300543 22 6 0 2.417574 -1.300395 2.383228 23 6 0 -5.695405 -0.787340 -1.100635 24 6 0 3.954068 -0.573988 0.498437 25 6 0 -2.799267 3.644581 -0.421967 26 6 0 5.152252 -0.726562 1.207354 27 6 0 3.990502 -0.017031 -0.785796 28 6 0 6.357681 -0.323855 0.655598 29 6 0 5.190534 0.387177 -1.349122 30 6 0 6.379743 0.236138 -0.627234 31 6 0 7.625942 0.652966 -1.204297 32 1 0 -1.530213 -1.997653 1.061654 33 1 0 -0.313010 1.081593 1.107487 34 1 0 -1.735171 0.429371 1.952601 35 1 0 -0.160316 -2.178874 -1.666840 36 1 0 -1.815101 -2.714645 -1.308525 37 1 0 -0.436402 -3.527083 -0.546719 38 1 0 -1.012720 1.183275 -1.366126 39 1 0 -2.758113 0.033287 -2.532463 40 1 0 -5.983043 -1.274817 0.985324 41 1 0 -5.163987 -0.273368 -3.113405 42 1 0 -3.613075 2.120654 2.212782 43 1 0 3.102485 -1.307218 3.218094 44 1 0 -2.866910 4.390547 -1.200585 45 1 0 5.152762 -1.174184 2.194904 46 1 0 3.064219 0.097097 -1.336124 47 1 0 7.280686 -0.446777 1.210510 48 1 0 5.210195 0.820070 -2.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755344 4.676626 0.000000 4 O 4.599900 4.266376 6.292658 0.000000 5 N 5.073724 3.506593 6.083426 2.957300 0.000000 6 N 2.560114 5.326234 8.705740 3.094921 4.810873 7 N 5.960645 4.643282 6.400508 2.824591 1.353463 8 N 7.159214 4.713907 5.975963 4.773221 2.188179 9 N 9.348038 12.813852 15.748219 9.486649 11.058610 10 C 3.851063 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107317 6.372483 2.392313 3.829917 12 C 3.663052 2.940643 6.368666 2.407091 1.449619 13 C 5.014790 2.369920 4.133587 2.419612 2.855133 14 C 3.920873 4.115345 6.398714 2.823896 5.019499 15 C 1.745048 4.151704 7.838994 3.014553 4.311845 16 C 5.234229 1.352251 3.588344 3.734385 3.369527 17 C 6.251295 3.613608 3.610504 2.745975 3.613085 18 C 2.534346 6.247132 9.962932 4.363006 5.656102 19 C 6.542557 2.333216 2.343797 4.864672 4.395144 20 C 7.400007 4.108183 2.353820 4.133914 4.586359 21 C 5.942841 3.576940 5.813231 4.189453 1.340487 22 C 1.715562 6.006566 10.146949 5.111247 5.867897 23 C 7.497670 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622051 11.115765 5.148916 6.606763 25 C 7.097821 5.188714 6.301238 4.032991 2.089253 26 C 4.705641 8.724163 12.422785 6.530651 7.789036 27 C 4.968937 8.020885 11.039553 4.835887 6.609357 28 C 6.079627 9.992344 13.521554 7.446490 8.794803 29 C 6.287199 9.382025 12.256423 6.007840 7.765093 30 C 6.759446 10.288399 13.446890 7.222850 8.784867 31 C 8.190483 11.681268 14.707476 8.451269 10.023098 32 H 2.775282 2.360270 6.080095 3.304465 4.075739 33 H 3.334531 3.904166 7.419211 2.568641 2.075251 34 H 3.346019 2.317227 6.386503 3.352830 2.059631 35 H 4.387963 4.966504 6.945159 2.534408 5.202441 36 H 4.787588 3.924991 5.467811 3.116319 5.151493 37 H 3.827549 4.629357 7.092713 3.850251 5.928582 38 H 5.212934 4.584266 6.350705 0.972466 2.488882 39 H 6.458434 4.491683 4.493319 2.328602 3.847721 40 H 6.948971 2.570444 2.608374 5.836207 5.085329 41 H 8.352825 5.191097 2.597624 4.752809 5.391996 42 H 5.822900 3.152817 5.825112 4.845605 2.128035 43 H 2.452447 6.815635 11.105670 6.150811 6.683383 44 H 8.043881 6.190768 6.756428 4.633746 3.130106 45 H 4.439305 8.714728 12.667090 7.041145 8.081517 46 H 4.898186 7.387378 10.111364 3.882197 5.891539 47 H 6.780266 10.858724 14.518104 8.493277 9.731283 48 H 7.108247 9.845510 12.366840 6.148319 8.026214 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979970 2.254793 0.000000 9 N 7.612548 10.697910 12.767866 0.000000 10 C 3.203378 2.980923 4.424081 10.334266 0.000000 11 C 2.491427 4.471347 5.864654 10.046162 1.558375 12 C 3.551051 2.430198 3.603350 10.353200 1.548997 13 C 4.652165 3.361855 4.203308 11.780233 1.536037 14 C 3.034526 5.407025 6.926111 10.127919 2.553816 15 C 1.297424 4.929548 6.487614 8.869557 2.546985 16 C 5.509462 4.205378 4.389555 12.885795 2.574307 17 C 5.475739 3.644344 4.509977 12.167579 2.548410 18 C 1.379284 6.027049 7.802486 6.864833 4.411182 19 C 6.842339 5.099580 4.859979 14.184185 3.864219 20 C 6.815253 4.634741 4.967947 13.523816 3.842657 21 C 6.049048 2.199935 1.323605 12.300755 3.533930 22 C 2.314160 6.502312 7.984973 7.766153 4.791661 23 C 7.380634 5.253397 5.111357 14.449643 4.328432 24 C 2.458210 6.738666 8.669540 5.389340 5.515953 25 C 6.440664 1.321884 1.355362 11.802698 4.085030 26 C 3.736022 7.974248 9.821065 4.831786 6.818792 27 C 2.841323 6.461775 8.566172 4.832345 5.546835 28 C 4.873829 8.820944 10.747490 3.509326 7.912041 29 C 4.223921 7.475519 9.609633 3.509791 6.841006 30 C 5.069628 8.599514 10.651971 2.595179 7.922526 31 C 6.470770 9.730487 11.798584 1.159993 9.244008 32 H 3.327947 4.961066 5.978738 10.940128 2.140769 33 H 2.963626 2.720377 4.198927 9.367974 2.164682 34 H 3.990760 3.305020 3.917091 10.997416 2.197734 35 H 2.808369 5.334546 7.110491 9.347136 2.829929 36 H 4.068583 5.512318 6.830497 11.091610 2.771294 37 H 3.275033 6.411616 7.883661 10.194442 3.500352 38 H 3.769367 1.992637 4.082511 9.652592 1.934926 39 H 5.246927 3.540009 4.826491 11.463847 2.713404 40 H 7.577858 5.922399 5.387618 15.027211 4.725770 41 H 7.554734 5.218240 5.569429 13.929822 4.711392 42 H 6.374967 3.227742 2.152822 12.896781 3.924983 43 H 3.356717 7.350431 8.732361 7.730774 5.807817 44 H 7.161901 2.101101 2.150388 12.001390 4.923957 45 H 4.091007 8.430861 10.131112 5.633759 7.126023 46 H 2.472406 5.646704 7.817570 5.650010 4.744170 47 H 5.836495 9.801978 11.669075 3.492050 8.899931 48 H 4.856339 7.560027 9.748390 3.492513 7.153996 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075551 0.000000 15 C 1.507525 2.900553 3.870907 2.495294 0.000000 16 C 3.166989 3.088381 1.393891 3.838030 4.492071 17 C 3.567036 3.638497 1.394848 3.628270 4.912624 18 C 3.672783 4.411530 5.890141 4.293270 2.217670 19 C 4.447799 4.387818 2.448942 4.861087 5.831808 20 C 4.744609 4.798039 2.438513 4.689408 6.168572 21 C 4.829768 2.528396 3.456413 6.032864 5.414010 22 C 3.915461 4.551044 6.181974 4.770539 2.436318 23 C 5.075498 5.073335 2.792495 5.193705 6.529355 24 C 4.941010 5.523347 7.021050 5.352721 3.585949 25 C 5.612397 3.475149 4.082738 6.531269 6.171754 26 C 6.160048 6.702857 8.326525 6.588486 4.722505 27 C 5.225864 5.710029 7.008857 5.442164 4.126441 28 C 7.353918 7.816478 9.424265 7.674049 5.972483 29 C 6.587247 6.980387 8.277333 6.710043 5.511135 30 C 7.538296 7.938105 9.403703 7.727694 6.302803 31 C 8.919002 9.261729 10.705434 9.041695 7.719909 32 H 1.093369 2.820469 2.635073 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184144 2.624526 34 H 2.746415 1.088995 2.863253 4.224678 3.072329 35 H 2.167545 4.191446 3.541571 1.090542 2.755586 36 H 2.171109 4.245534 2.704412 1.092563 3.447502 37 H 2.163677 4.706012 4.018103 1.092474 2.726293 38 H 3.224472 2.424241 2.713663 3.780684 3.754850 39 H 3.754617 3.880253 2.130405 3.633743 4.938845 40 H 5.160711 5.067990 3.424296 5.641665 6.474509 41 H 5.625663 5.706046 3.422494 5.392152 7.024243 42 H 4.987951 2.864165 3.752812 6.272094 5.569075 43 H 4.950316 5.421661 7.181538 5.813790 3.495956 44 H 6.467530 4.458258 4.880712 7.254567 7.021159 45 H 6.338564 6.920586 8.607330 6.861673 4.845968 46 H 4.582871 5.062841 6.147760 4.727701 3.726420 47 H 8.289246 8.742217 10.415548 8.629918 6.866063 48 H 7.054414 7.379894 8.513125 7.064606 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630544 6.796697 0.000000 19 C 1.383865 2.783043 7.992287 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512209 4.146637 6.838966 4.231658 4.779732 22 C 6.655537 7.280624 1.367524 8.010956 8.550799 23 C 2.364913 2.384077 8.635266 1.385968 1.384972 24 C 7.900529 7.769770 1.475712 9.254049 9.142611 25 C 4.684372 4.172370 7.311610 5.295839 4.835220 26 C 9.124097 9.134303 2.510020 10.489373 10.501550 27 C 8.073699 7.529192 2.484021 9.380170 8.907318 28 C 10.313379 10.123058 3.780481 11.671348 11.503170 29 C 9.392481 8.694725 3.763646 10.680733 10.061200 30 C 10.434961 9.928171 4.269690 11.759685 11.305408 31 C 11.782693 11.147549 5.704853 13.092401 12.514322 32 H 2.751628 3.851071 4.310075 3.981715 4.821294 33 H 4.138234 4.472328 3.619648 5.461278 5.724296 34 H 2.923692 4.160119 4.698701 4.202665 5.157707 35 H 4.564445 3.834095 4.110044 5.586328 4.990237 36 H 3.375792 3.006443 5.356518 4.162753 3.855259 37 H 4.557386 4.631741 4.321677 5.525837 5.585492 38 H 3.997455 2.872388 4.913068 5.045456 4.186741 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865428 8.647407 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413458 4.633277 7.090465 4.060005 5.146766 43 H 7.572820 8.317693 2.212357 8.917976 9.575029 44 H 5.568840 4.711397 8.037548 6.063835 5.265443 45 H 9.262017 9.535380 2.740326 10.627902 10.875470 46 H 7.296745 6.558388 2.673252 8.561053 7.928158 47 H 11.252740 11.158065 4.654798 12.618365 12.535893 48 H 9.717814 8.765444 4.630818 10.952218 10.099606 21 22 23 24 25 21 C 0.000000 22 C 6.887784 0.000000 23 C 4.793454 8.844261 0.000000 24 C 7.842892 2.537896 9.783398 0.000000 25 C 2.091282 7.716044 5.337614 8.015672 0.000000 26 C 8.968559 3.031572 11.090635 1.400532 9.218907 27 C 7.911775 3.763488 9.721589 1.400280 7.722742 28 C 9.999000 4.411664 12.189178 2.421699 10.037895 29 C 9.059545 4.946478 10.951936 2.422017 8.677974 30 C 10.040932 5.207936 12.127688 2.794162 9.793562 31 C 11.272920 6.619143 13.399384 4.229348 10.874134 32 H 4.832731 4.221107 4.846563 5.693977 5.970463 33 H 3.238955 3.841545 6.110556 4.617341 3.884535 34 H 2.644531 4.519162 5.146463 5.957245 4.136236 35 H 6.343430 4.880604 5.735343 4.918561 6.513555 36 H 6.019916 5.791776 4.337566 6.413332 6.495715 37 H 6.910570 4.657027 5.955681 5.393453 7.551918 38 H 3.704693 5.656252 5.087371 5.588699 3.184527 39 H 4.595967 7.261574 3.369160 7.389757 4.182980 40 H 4.722149 8.516170 2.161388 9.973685 6.026390 41 H 5.584176 9.420606 2.144251 9.811967 5.309054 42 H 1.080325 6.935514 4.875578 8.213508 3.150641 43 H 7.626795 1.079885 9.814508 2.942677 8.520625 44 H 3.135540 8.553146 5.900922 8.605755 1.080410 45 H 9.184245 2.744568 11.344292 2.162199 9.659363 46 H 7.221999 4.025508 8.807309 2.146580 6.913812 47 H 10.899139 5.074819 13.184700 3.404353 11.000439 48 H 9.326923 5.884772 11.093190 3.404988 8.707410 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391041 33 H 5.757472 4.828220 6.832101 6.066806 6.965414 34 H 7.023402 6.362502 8.230664 7.672585 8.517319 35 H 6.212374 4.762257 7.163736 5.942825 7.048790 36 H 7.669819 6.423036 8.738880 7.661715 8.736518 37 H 6.492514 5.654653 7.606958 6.901282 7.786408 38 H 6.948177 5.177813 7.789841 6.254153 7.489429 39 H 8.782795 6.971168 9.663798 8.044037 9.336566 40 H 11.150995 10.207375 12.381702 11.535194 12.558735 41 H 11.193710 9.449240 12.122573 10.524501 11.819406 42 H 9.270840 8.448405 10.383469 9.653789 10.558101 43 H 2.929467 4.299336 4.257897 5.300037 5.282888 44 H 9.812744 8.162285 10.524452 8.998413 10.153248 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279796 3.311411 0.000000 34 H 9.881621 2.593499 1.778245 0.000000 35 H 8.298137 3.058454 4.283790 4.731117 0.000000 36 H 10.024218 2.492586 4.743924 4.530581 1.775881 37 H 9.105306 2.474358 4.898114 4.856638 1.774419 38 H 8.656437 4.034875 2.572683 3.479117 3.481532 39 H 10.486974 4.306986 4.508515 4.617259 3.520158 40 H 13.918163 4.511764 6.141407 4.678066 6.461845 41 H 12.964762 5.797292 6.571441 6.157518 5.546190 42 H 11.838329 4.756454 3.632045 2.540601 6.742325 43 H 6.622803 5.156436 4.671904 5.293405 5.938707 44 H 11.138647 6.907501 4.774806 5.187902 7.120417 45 H 4.583630 6.828215 6.012127 7.076280 6.644643 46 H 4.597356 5.589823 4.283240 5.827544 3.960687 47 H 2.675805 8.947587 7.746660 9.088675 8.163812 48 H 2.675812 8.059966 6.517572 8.175654 6.188133 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980064 4.815708 0.000000 39 H 3.152527 4.691456 2.393577 0.000000 40 H 4.970573 6.179409 6.022927 4.948347 0.000000 41 H 4.520228 6.286860 4.733689 2.493945 4.298061 42 H 6.245992 7.042942 4.522069 5.254084 4.318868 43 H 6.830357 5.623641 6.644738 8.319403 9.355915 44 H 7.183432 8.308055 3.708371 4.557570 6.825308 45 H 7.949726 6.655177 7.500115 9.294511 11.201758 46 H 5.631555 5.100214 4.219255 5.944312 9.440563 47 H 9.706807 8.492914 8.836103 10.724635 13.291459 48 H 7.932133 7.348996 6.309557 8.009303 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041931 0.000000 43 H 10.463809 7.606557 0.000000 44 H 5.539634 4.166563 9.360712 0.000000 45 H 11.637222 9.364624 2.295267 10.334928 0.000000 46 H 8.426111 7.827884 4.765970 7.323276 4.294920 47 H 13.175591 11.237005 4.714670 11.497251 2.454835 48 H 10.460071 10.014741 6.315968 8.904640 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627181 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296454605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875285910 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2675. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2976 209. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000522 -0.000003474 -0.000002362 2 9 0.000000358 -0.000002306 -0.000000391 3 9 -0.000000587 0.000001977 0.000000359 4 8 -0.000000359 0.000001778 0.000000493 5 7 -0.000000086 -0.000000721 0.000003423 6 7 -0.000000208 -0.000000544 -0.000001510 7 7 0.000000112 0.000000637 0.000004700 8 7 0.000000055 -0.000000720 0.000005515 9 7 -0.000000535 0.000001820 -0.000000520 10 6 -0.000000200 0.000000161 0.000000433 11 6 0.000000102 -0.000000401 -0.000001713 12 6 0.000000198 -0.000001139 0.000001335 13 6 -0.000000271 0.000000550 0.000000343 14 6 -0.000000307 0.000001182 -0.000003017 15 6 0.000000287 -0.000001060 -0.000001968 16 6 0.000000501 -0.000000424 -0.000000335 17 6 -0.000000362 0.000002447 0.000000681 18 6 0.000000309 -0.000001397 -0.000001732 19 6 -0.000000234 -0.000000220 -0.000000163 20 6 -0.000000416 0.000002903 0.000000576 21 6 0.000000848 -0.000002328 0.000004102 22 6 0.000000546 -0.000003295 -0.000002104 23 6 0.000000014 0.000001503 0.000000785 24 6 0.000000111 -0.000000831 -0.000001612 25 6 0.000000139 0.000000712 0.000005197 26 6 0.000000279 -0.000001721 -0.000002081 27 6 -0.000000203 0.000000900 -0.000000755 28 6 0.000000093 -0.000001155 -0.000001816 29 6 -0.000000327 0.000001632 -0.000000524 30 6 -0.000000259 0.000000524 -0.000000934 31 6 0.000000186 0.000001533 -0.000000941 32 1 0.000000236 -0.000001449 -0.000002146 33 1 0.000000255 -0.000001490 0.000001610 34 1 0.000000478 -0.000002528 0.000001010 35 1 -0.000000460 0.000002152 -0.000002698 36 1 -0.000000384 0.000001728 -0.000003062 37 1 -0.000000201 0.000000674 -0.000004453 38 1 -0.000000143 0.000001801 0.000001891 39 1 -0.000000579 0.000003428 0.000000837 40 1 0.000000251 -0.000001198 -0.000000163 41 1 -0.000000746 0.000004236 0.000000937 42 1 0.000000450 -0.000002840 0.000003723 43 1 0.000000749 -0.000004390 -0.000002315 44 1 -0.000000175 0.000001717 0.000006553 45 1 0.000000485 -0.000003134 -0.000002590 46 1 -0.000000308 0.000001702 -0.000000442 47 1 0.000000289 -0.000001888 -0.000002168 48 1 -0.000000502 0.000002954 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001818 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 0.000000170 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= 5.64D-11 DEPred=-1.65D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00169 0.00303 0.00349 0.00525 0.00637 Eigenvalues --- 0.00827 0.00942 0.01146 0.01431 0.01502 Eigenvalues --- 0.01705 0.01847 0.01963 0.02101 0.02105 Eigenvalues --- 0.02149 0.02158 0.02177 0.02196 0.02203 Eigenvalues --- 0.02211 0.02215 0.02221 0.02232 0.02251 Eigenvalues --- 0.02263 0.02277 0.02288 0.02316 0.02472 Eigenvalues --- 0.02513 0.02700 0.02858 0.03242 0.03896 Eigenvalues --- 0.04943 0.05160 0.05347 0.05566 0.05612 Eigenvalues --- 0.05693 0.06015 0.06469 0.06568 0.07044 Eigenvalues --- 0.07607 0.08337 0.08390 0.09322 0.12451 Eigenvalues --- 0.14640 0.15145 0.15432 0.15935 0.15977 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16032 0.16077 0.16144 0.16404 0.17096 Eigenvalues --- 0.17640 0.19482 0.20250 0.21957 0.22207 Eigenvalues --- 0.22790 0.22990 0.23179 0.23803 0.23969 Eigenvalues --- 0.24211 0.24695 0.24780 0.24994 0.25200 Eigenvalues --- 0.25442 0.25793 0.25936 0.26466 0.27401 Eigenvalues --- 0.28278 0.29096 0.29578 0.30284 0.31872 Eigenvalues --- 0.32467 0.32851 0.33636 0.34490 0.34520 Eigenvalues --- 0.34560 0.34653 0.34699 0.34867 0.35052 Eigenvalues --- 0.35402 0.35489 0.35532 0.35575 0.35653 Eigenvalues --- 0.35732 0.35762 0.36004 0.36061 0.36215 Eigenvalues --- 0.36444 0.40395 0.41396 0.42019 0.42634 Eigenvalues --- 0.43050 0.43515 0.44101 0.45853 0.46229 Eigenvalues --- 0.46539 0.46852 0.47426 0.47696 0.47845 Eigenvalues --- 0.48010 0.49027 0.49787 0.50147 0.51837 Eigenvalues --- 0.52578 0.53631 0.54970 0.56364 0.61055 Eigenvalues --- 0.64788 0.65631 1.28630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.00791767D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21535 0.78465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73938 -0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 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0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92633 0.00000 0.00002 0.00001 0.00002 -2.92630 D90 0.21689 0.00000 0.00001 0.00001 0.00002 0.21692 D91 0.22994 0.00000 0.00001 0.00001 0.00002 0.22996 D92 -2.91003 0.00000 0.00001 0.00001 0.00002 -2.91000 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.084028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701333 2.596189 2 9 0 -3.549685 -0.999794 1.766537 3 9 0 -6.991867 -0.956863 -1.398960 4 8 0 -0.814835 0.236472 -1.265658 5 7 0 -2.119176 2.019125 0.700671 6 7 0 1.555769 -1.052695 0.249862 7 7 0 -1.848929 2.725756 -0.421604 8 7 0 -3.658747 3.572153 0.623507 9 7 0 8.633145 0.990340 -1.670462 10 6 0 -1.514148 -0.222374 -0.134594 11 6 0 -0.878718 -1.580862 0.288812 12 6 0 -1.367172 0.817514 1.004012 13 6 0 -2.998763 -0.433025 -0.467692 14 6 0 -0.818949 -2.561862 -0.886568 15 6 0 0.489497 -1.408409 0.897811 16 6 0 -3.943044 -0.806077 0.487347 17 6 0 -3.470918 -0.247507 -1.767020 18 6 0 2.659020 -0.984277 1.074835 19 6 0 -5.286140 -0.988390 0.208175 20 6 0 -4.810077 -0.419811 -2.100270 21 6 0 -3.203765 2.529763 1.300521 22 6 0 2.417579 -1.300391 2.383232 23 6 0 -5.695402 -0.787348 -1.100639 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799261 3.644584 -0.421980 26 6 0 5.152259 -0.726590 1.207340 27 6 0 3.990499 -0.017003 -0.785785 28 6 0 6.357688 -0.323885 0.655581 29 6 0 5.190531 0.387204 -1.349113 30 6 0 6.379745 0.236135 -0.627239 31 6 0 7.625943 0.652959 -1.204306 32 1 0 -1.530211 -1.997646 1.061668 33 1 0 -0.313020 1.081599 1.107500 34 1 0 -1.735187 0.429378 1.952604 35 1 0 -0.160320 -2.178873 -1.666830 36 1 0 -1.815101 -2.714649 -1.308507 37 1 0 -0.436397 -3.527080 -0.546703 38 1 0 -1.012712 1.183279 -1.366116 39 1 0 -2.758112 0.033299 -2.532457 40 1 0 -5.983042 -1.274838 0.985318 41 1 0 -5.163984 -0.273362 -3.113404 42 1 0 -3.613108 2.120650 2.212753 43 1 0 3.102494 -1.307214 3.218095 44 1 0 -2.866893 4.390551 -1.200598 45 1 0 5.152773 -1.174234 2.194880 46 1 0 3.064212 0.097148 -1.336102 47 1 0 7.280696 -0.446831 1.210482 48 1 0 5.210187 0.820117 -2.342792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599899 4.266376 6.292658 0.000000 5 N 5.073732 3.506608 6.083426 2.957298 0.000000 6 N 2.560114 5.326233 8.705739 3.094918 4.810876 7 N 5.960644 4.643302 6.400525 2.824590 1.353463 8 N 7.159227 4.713927 5.975956 4.773212 2.188179 9 N 9.348038 12.813857 15.748216 9.486649 11.058620 10 C 3.851065 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107309 6.372483 2.392313 3.829918 12 C 3.663059 2.940648 6.368664 2.407092 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920871 4.115330 6.398710 2.823898 5.019498 15 C 1.745048 4.151703 7.838996 3.014551 4.311848 16 C 5.234234 1.352251 3.588345 3.734384 3.369535 17 C 6.251300 3.613608 3.610504 2.745974 3.613077 18 C 2.534346 6.247136 9.962933 4.363004 5.656110 19 C 6.542563 2.333216 2.343797 4.864672 4.395151 20 C 7.400013 4.108183 2.353820 4.133914 4.586352 21 C 5.942858 3.576955 5.813216 4.189445 1.340487 22 C 1.715562 6.006572 10.146954 5.111247 5.867908 23 C 7.497676 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622055 11.115766 5.148915 6.606773 25 C 7.097826 5.188737 6.301250 4.032985 2.089253 26 C 4.705642 8.724171 12.422786 6.530652 7.789059 27 C 4.968935 8.020884 11.039551 4.835882 6.609349 28 C 6.079628 9.992352 13.521554 7.446492 8.794825 29 C 6.287198 9.382026 12.256419 6.007837 7.765089 30 C 6.759445 10.288404 13.446888 7.222849 8.784877 31 C 8.190483 11.681273 14.707474 8.451269 10.023108 32 H 2.775281 2.360260 6.080100 3.304466 4.075740 33 H 3.334532 3.904168 7.419210 2.568645 2.075251 34 H 3.346035 2.317230 6.386496 3.352830 2.059631 35 H 4.387963 4.966490 6.945149 2.534407 5.202439 36 H 4.787586 3.924971 5.467805 3.116325 5.151492 37 H 3.827545 4.629343 7.092711 3.850251 5.928582 38 H 5.212929 4.584272 6.350715 0.972466 2.488877 39 H 6.458438 4.491683 4.493320 2.328601 3.847708 40 H 6.948976 2.570443 2.608375 5.836207 5.085339 41 H 8.352831 5.191097 2.597624 4.752809 5.391987 42 H 5.822925 3.152825 5.825081 4.845597 2.128035 43 H 2.452448 6.815644 11.105677 6.150811 6.683397 44 H 8.043882 6.190793 6.756449 4.633740 3.130106 45 H 4.439306 8.714739 12.667092 7.041147 8.081550 46 H 4.898184 7.387373 10.111360 3.882187 5.891515 47 H 6.780267 10.858735 14.518105 8.493279 9.731313 48 H 7.108245 9.845508 12.366835 6.148313 8.026198 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979972 2.254792 0.000000 9 N 7.612548 10.697905 12.767876 0.000000 10 C 3.203378 2.980926 4.424077 10.334269 0.000000 11 C 2.491427 4.471348 5.864651 10.046162 1.558375 12 C 3.551058 2.430197 3.603350 10.353213 1.548997 13 C 4.652165 3.361866 4.203302 11.780234 1.536037 14 C 3.034526 5.407028 6.926104 10.127918 2.553815 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509461 4.205396 4.389562 12.885797 2.574306 17 C 5.475739 3.644350 4.509956 12.167577 2.548410 18 C 1.379284 6.027045 7.802495 6.864833 4.411185 19 C 6.842338 5.099600 4.859985 14.184186 3.864219 20 C 6.815253 4.634750 4.967927 13.523812 3.842657 21 C 6.049055 2.199935 1.323606 12.300773 3.533924 22 C 2.314160 6.502311 7.984989 7.766153 4.791664 23 C 7.380633 5.253413 5.111349 14.449642 4.328432 24 C 2.458210 6.738662 8.669550 5.389340 5.515955 25 C 6.440659 1.321884 1.355362 11.802695 4.085030 26 C 3.736020 7.974257 9.821093 4.831787 6.818798 27 C 2.841325 6.461754 8.566160 4.832345 5.546833 28 C 4.873827 8.820952 10.747516 3.509326 7.912047 29 C 4.223922 7.475499 9.609623 3.509791 6.841006 30 C 5.069628 8.599509 10.651981 2.595179 7.922529 31 C 6.470770 9.730483 11.798594 1.159993 9.244012 32 H 3.327947 4.961069 5.978738 10.940128 2.140769 33 H 2.963634 2.720372 4.198928 9.367991 2.164683 34 H 3.990773 3.305019 3.917092 10.997436 2.197734 35 H 2.808371 5.334545 7.110481 9.347136 2.829927 36 H 4.068584 5.512326 6.830489 11.091610 2.771295 37 H 3.275030 6.411618 7.883656 10.194435 3.500352 38 H 3.769358 1.992635 4.082501 9.652586 1.934927 39 H 5.246928 3.540005 4.826462 11.463843 2.713404 40 H 7.577857 5.922421 5.387632 15.027212 4.725769 41 H 7.554734 5.218245 5.569401 13.929816 4.711392 42 H 6.374979 3.227742 2.152822 12.896809 3.924976 43 H 3.356717 7.350431 8.732381 7.730773 5.807821 44 H 7.161892 2.101101 2.150388 12.001378 4.923958 45 H 4.091002 8.430880 10.131154 5.633759 7.126031 46 H 2.472412 5.646665 7.817538 5.650010 4.744164 47 H 5.836493 9.801993 11.669112 3.492050 8.899938 48 H 4.856341 7.559996 9.748365 3.492513 7.153993 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838019 4.492070 17 C 3.567040 3.638493 1.394848 3.628274 4.912626 18 C 3.672784 4.411541 5.890143 4.293268 2.217670 19 C 4.447796 4.387818 2.448942 4.861077 5.831808 20 C 4.744612 4.798035 2.438513 4.689410 6.168574 21 C 4.829766 2.528396 3.456403 6.032857 5.414015 22 C 3.915461 4.551056 6.181978 4.770537 2.436318 23 C 5.075498 5.073333 2.792495 5.193700 6.529356 24 C 4.941010 5.523359 7.021051 5.352719 3.585949 25 C 5.612396 3.475148 4.082743 6.531267 6.171752 26 C 6.160045 6.702879 8.326528 6.588475 4.722503 27 C 5.225867 5.710029 7.008854 5.442174 4.126442 28 C 7.353916 7.816499 9.424268 7.674040 5.972482 29 C 6.587250 6.980389 8.277331 6.710051 5.511136 30 C 7.538296 7.938117 9.403704 7.727693 6.302803 31 C 8.919003 9.261742 10.705435 9.041694 7.719909 32 H 1.093370 2.820467 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184147 2.624528 34 H 2.746417 1.088995 2.863249 4.224678 3.072339 35 H 2.167545 4.191447 3.541564 1.090542 2.755587 36 H 2.171109 4.245534 2.704409 1.092564 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713670 3.780687 3.754843 39 H 3.754623 3.880247 2.130405 3.633753 4.938848 40 H 5.160706 5.067991 3.424296 5.641652 6.474508 41 H 5.625667 5.706041 3.422494 5.392157 7.024245 42 H 4.987948 2.864166 3.752794 6.272084 5.569085 43 H 4.950316 5.421674 7.181544 5.813787 3.495957 44 H 6.467531 4.458258 4.880721 7.254567 7.021155 45 H 6.338558 6.920615 8.607335 6.861654 4.845964 46 H 4.582877 5.062828 6.147754 4.727722 3.726423 47 H 8.289243 8.742244 10.415553 8.629903 6.866061 48 H 7.054418 7.379889 8.513121 7.064620 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512209 4.146615 6.838981 4.231655 4.779708 22 C 6.655543 7.280628 1.367524 8.010962 8.550803 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900531 7.769770 1.475712 9.254050 9.142610 25 C 4.684389 4.172365 7.311610 5.295858 4.835219 26 C 9.124102 9.134304 2.510020 10.489377 10.501550 27 C 8.073698 7.529189 2.484021 9.380169 8.907315 28 C 10.313383 10.123058 3.780480 11.671352 11.503169 29 C 9.392480 8.694722 3.763646 10.680732 10.061196 30 C 10.434964 9.928170 4.269690 11.759687 11.305406 31 C 11.782696 11.147547 5.704853 13.092402 12.514319 32 H 2.751626 3.851078 4.310075 3.981715 4.821301 33 H 4.138235 4.472327 3.619659 5.461278 5.724295 34 H 2.923688 4.160112 4.698719 4.202661 5.157699 35 H 4.564433 3.834093 4.110045 5.586315 4.990232 36 H 3.375778 3.006451 5.356517 4.162739 3.855263 37 H 4.557378 4.631748 4.321671 5.525830 5.585497 38 H 3.997462 2.872394 4.913060 5.045465 4.186748 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413446 4.633247 7.090489 4.059987 5.146732 43 H 7.572828 8.317697 2.212356 8.917984 9.575034 44 H 5.568860 4.711398 8.037542 6.063860 5.265449 45 H 9.262024 9.535382 2.740326 10.627908 10.875470 46 H 7.296740 6.558383 2.673252 8.561048 7.928154 47 H 11.252747 11.158066 4.654797 12.618370 12.535893 48 H 9.717810 8.765439 4.630817 10.952215 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887805 0.000000 23 C 4.793439 8.844266 0.000000 24 C 7.842908 2.537896 9.783398 0.000000 25 C 2.091282 7.716049 5.337624 8.015671 0.000000 26 C 8.968593 3.031574 11.090636 1.400531 9.218921 27 C 7.911771 3.763485 9.721586 1.400280 7.722720 28 C 9.999032 4.411665 12.189179 2.421699 10.037908 29 C 9.059544 4.946477 10.951934 2.422017 8.677953 30 C 10.040949 5.207936 12.127687 2.794162 9.793559 31 C 11.272938 6.619142 13.399383 4.229348 10.874131 32 H 4.832730 4.221107 4.846567 5.693976 5.970466 33 H 3.238958 3.841554 6.110555 4.617356 3.884533 34 H 2.644532 4.519183 5.146456 5.957263 4.136237 35 H 6.343421 4.880604 5.735333 4.918561 6.513549 36 H 6.019906 5.791774 4.337560 6.413331 6.495717 37 H 6.910566 4.657021 5.955679 5.393447 7.551917 38 H 3.704684 5.656246 5.087380 5.588691 3.184520 39 H 4.595940 7.261577 3.369160 7.389756 4.182963 40 H 4.722153 8.516176 2.161388 9.973687 6.026414 41 H 5.584148 9.420610 2.144251 9.811966 5.309047 42 H 1.080325 6.935545 4.875548 8.213533 3.150641 43 H 7.626820 1.079885 9.814515 2.942676 8.520632 44 H 3.135540 8.553146 5.900940 8.605747 1.080410 45 H 9.184291 2.744572 11.344295 2.162199 9.659389 46 H 7.221976 4.025505 8.807304 2.146580 6.913771 47 H 10.899181 5.074821 13.184702 3.404353 11.000461 48 H 9.326908 5.884770 11.093186 3.404988 8.707376 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803837 6.149330 8.073743 7.527798 8.391041 33 H 5.757498 4.828221 6.832127 6.066811 6.965430 34 H 7.023432 6.362508 8.230693 7.672593 8.517338 35 H 6.212365 4.762271 7.163728 5.942836 7.048791 36 H 7.669809 6.423046 8.738872 7.661724 8.736518 37 H 6.492494 5.654662 7.606939 6.901289 7.786402 38 H 6.948175 5.177797 7.789839 6.254138 7.489422 39 H 8.782794 6.971164 9.663796 8.044033 9.336563 40 H 11.150999 10.207373 12.381706 11.535193 12.558737 41 H 11.193708 9.449237 12.122571 10.524497 11.819402 42 H 9.270884 8.448410 10.383512 9.653797 10.558128 43 H 2.929471 4.299332 4.257899 5.300033 5.282887 44 H 9.812752 8.162256 10.524457 8.998385 10.153237 45 H 1.084261 3.402121 2.131750 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279813 3.311406 0.000000 34 H 9.881641 2.593498 1.778245 0.000000 35 H 8.298138 3.058454 4.283795 4.731118 0.000000 36 H 10.024218 2.492585 4.743926 4.530577 1.775881 37 H 9.105300 2.474359 4.898115 4.856640 1.774419 38 H 8.656430 4.034876 2.572680 3.479114 3.481533 39 H 10.486970 4.306995 4.508513 4.617252 3.520162 40 H 13.918165 4.511761 6.141407 4.678062 6.461830 41 H 12.964758 5.797300 6.571438 6.157510 5.546188 42 H 11.838356 4.756452 3.632052 2.540604 6.742315 43 H 6.622802 5.156435 4.671913 5.293428 5.938707 44 H 11.138636 6.907506 4.774803 5.187903 7.120411 45 H 4.583631 6.828209 6.012160 7.076317 6.644626 46 H 4.597357 5.589828 4.283226 5.827538 3.960715 47 H 2.675805 8.947584 7.746691 9.088710 8.163799 48 H 2.675812 8.059969 6.517569 8.175655 6.188151 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815709 0.000000 39 H 3.152545 4.691468 2.393580 0.000000 40 H 4.970554 6.179398 6.022936 4.948347 0.000000 41 H 4.520238 6.286868 4.733696 2.493945 4.298062 42 H 6.245976 7.042937 4.522060 5.254053 4.318857 43 H 6.830354 5.623634 6.644732 8.319406 9.355923 44 H 7.183438 8.308055 3.708366 4.557557 6.825339 45 H 7.949709 6.655147 7.500118 9.294511 11.201764 46 H 5.631577 5.100239 4.219228 5.944307 9.440558 47 H 9.706793 8.492888 8.836104 10.724634 13.291465 48 H 7.932150 7.349011 6.309537 8.009297 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041892 0.000000 43 H 10.463813 7.606595 0.000000 44 H 5.539634 4.166563 9.360714 0.000000 45 H 11.637221 9.364681 2.295277 10.334948 0.000000 46 H 8.426107 7.827869 4.765964 7.323228 4.294920 47 H 13.175589 11.237059 4.714674 11.497267 2.454835 48 H 10.460065 10.014736 6.315963 8.904596 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292961136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871792436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000568 -0.000003515 -0.000002314 2 9 0.000000384 -0.000002264 -0.000000410 3 9 -0.000000323 0.000002002 0.000000469 4 8 -0.000000264 0.000001666 0.000000602 5 7 0.000000217 -0.000000871 0.000003295 6 7 0.000000059 -0.000000393 -0.000001651 7 7 0.000000071 0.000000677 0.000004046 8 7 0.000000266 -0.000000810 0.000005737 9 7 -0.000000353 0.000001928 -0.000000562 10 6 -0.000000010 0.000000187 0.000000127 11 6 0.000000039 -0.000000393 -0.000001742 12 6 0.000000274 -0.000001370 0.000001506 13 6 -0.000000079 0.000000683 0.000000209 14 6 -0.000000266 0.000001141 -0.000003078 15 6 0.000000165 -0.000001206 -0.000001811 16 6 0.000000054 -0.000000586 0.000000046 17 6 -0.000000437 0.000002390 0.000000542 18 6 0.000000210 -0.000001529 -0.000001816 19 6 0.000000039 -0.000000162 0.000000051 20 6 -0.000000490 0.000002868 0.000000686 21 6 0.000000241 -0.000001607 0.000004210 22 6 0.000000512 -0.000003226 -0.000002131 23 6 -0.000000279 0.000001589 0.000000333 24 6 0.000000115 -0.000000799 -0.000001529 25 6 0.000000024 0.000000518 0.000005551 26 6 0.000000255 -0.000001770 -0.000002009 27 6 -0.000000182 0.000000883 -0.000000829 28 6 0.000000146 -0.000001093 -0.000001693 29 6 -0.000000323 0.000001601 -0.000000599 30 6 -0.000000153 0.000000618 -0.000001059 31 6 -0.000000194 0.000001355 -0.000000788 32 1 0.000000190 -0.000001377 -0.000002160 33 1 0.000000300 -0.000001480 0.000001609 34 1 0.000000461 -0.000002567 0.000001100 35 1 -0.000000436 0.000002170 -0.000002714 36 1 -0.000000368 0.000001747 -0.000003039 37 1 -0.000000223 0.000000702 -0.000004422 38 1 -0.000000277 0.000001796 0.000001926 39 1 -0.000000560 0.000003376 0.000000807 40 1 0.000000194 -0.000001163 -0.000000185 41 1 -0.000000714 0.000004208 0.000000951 42 1 0.000000600 -0.000002836 0.000003727 43 1 0.000000712 -0.000004367 -0.000002314 44 1 -0.000000138 0.000001622 0.000006562 45 1 0.000000482 -0.000003047 -0.000002626 46 1 -0.000000289 0.000001627 -0.000000465 47 1 0.000000284 -0.000001817 -0.000002137 48 1 -0.000000503 0.000002894 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001807 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 0.000000024 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= -3.27D-11 DEPred=-6.08D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00191 0.00316 0.00362 0.00523 0.00584 Eigenvalues --- 0.00832 0.00923 0.01185 0.01409 0.01494 Eigenvalues --- 0.01715 0.01856 0.01947 0.02089 0.02101 Eigenvalues --- 0.02148 0.02158 0.02167 0.02194 0.02202 Eigenvalues --- 0.02214 0.02215 0.02222 0.02231 0.02251 Eigenvalues --- 0.02262 0.02277 0.02288 0.02318 0.02470 Eigenvalues --- 0.02512 0.02679 0.02754 0.03166 0.03912 Eigenvalues --- 0.04943 0.05178 0.05309 0.05564 0.05611 Eigenvalues --- 0.05692 0.05993 0.06450 0.06541 0.06920 Eigenvalues --- 0.07629 0.08309 0.08463 0.09323 0.12404 Eigenvalues --- 0.14696 0.15238 0.15675 0.15935 0.15997 Eigenvalues --- 0.16001 0.16002 0.16006 0.16006 0.16014 Eigenvalues --- 0.16035 0.16090 0.16155 0.16395 0.17103 Eigenvalues --- 0.17526 0.19505 0.20000 0.21985 0.22238 Eigenvalues --- 0.22839 0.22944 0.23365 0.23927 0.24067 Eigenvalues --- 0.24209 0.24747 0.24838 0.25007 0.25186 Eigenvalues --- 0.25501 0.25844 0.25946 0.26555 0.27337 Eigenvalues --- 0.28389 0.28944 0.29597 0.30616 0.31886 Eigenvalues --- 0.32598 0.32862 0.33460 0.34513 0.34530 Eigenvalues --- 0.34590 0.34656 0.34746 0.34887 0.35078 Eigenvalues --- 0.35443 0.35489 0.35547 0.35577 0.35657 Eigenvalues --- 0.35738 0.35773 0.36014 0.36064 0.36242 Eigenvalues --- 0.36407 0.40394 0.41377 0.42016 0.42661 Eigenvalues --- 0.43059 0.43543 0.44424 0.45847 0.46354 Eigenvalues --- 0.46541 0.46839 0.47511 0.47715 0.47874 Eigenvalues --- 0.47969 0.49093 0.49851 0.50121 0.52030 Eigenvalues --- 0.52578 0.53634 0.54918 0.56454 0.61192 Eigenvalues --- 0.64943 0.65301 1.28966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.17149290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83018 0.16982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.682808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701320 2.596194 2 9 0 -3.549691 -0.999811 1.766530 3 9 0 -6.991859 -0.956868 -1.398983 4 8 0 -0.814831 0.236486 -1.265644 5 7 0 -2.119188 2.019126 0.700687 6 7 0 1.555772 -1.052690 0.249864 7 7 0 -1.848928 2.725767 -0.421579 8 7 0 -3.658771 3.572140 0.623510 9 7 0 8.633150 0.990311 -1.670484 10 6 0 -1.514149 -0.222367 -0.134585 11 6 0 -0.878716 -1.580855 0.288818 12 6 0 -1.367183 0.817515 1.004027 13 6 0 -2.998761 -0.433022 -0.467692 14 6 0 -0.818947 -2.561853 -0.886564 15 6 0 0.489499 -1.408401 0.897816 16 6 0 -3.943045 -0.806085 0.487340 17 6 0 -3.470911 -0.247495 -1.767020 18 6 0 2.659024 -0.984270 1.074836 19 6 0 -5.286139 -0.988401 0.208160 20 6 0 -4.810068 -0.419800 -2.100278 21 6 0 -3.203791 2.529750 1.300523 22 6 0 2.417583 -1.300380 2.383234 23 6 0 -5.695396 -0.787350 -1.100654 24 6 0 3.954073 -0.573986 0.498435 25 6 0 -2.799268 3.644587 -0.421964 26 6 0 5.152261 -0.726569 1.207345 27 6 0 3.990504 -0.017030 -0.785799 28 6 0 6.357690 -0.323871 0.655581 29 6 0 5.190537 0.387169 -1.349133 30 6 0 6.379749 0.236120 -0.627251 31 6 0 7.625947 0.652937 -1.204323 32 1 0 -1.530207 -1.997642 1.061673 33 1 0 -0.313031 1.081603 1.107522 34 1 0 -1.735202 0.429373 1.952615 35 1 0 -0.160320 -2.178862 -1.666826 36 1 0 -1.815099 -2.714642 -1.308501 37 1 0 -0.436391 -3.527071 -0.546701 38 1 0 -1.012707 1.183295 -1.366095 39 1 0 -2.758102 0.033321 -2.532451 40 1 0 -5.983043 -1.274859 0.985297 41 1 0 -5.163970 -0.273344 -3.113413 42 1 0 -3.613145 2.120627 2.212745 43 1 0 3.102498 -1.307203 3.218097 44 1 0 -2.866894 4.390559 -1.200576 45 1 0 5.152773 -1.174191 2.194895 46 1 0 3.064219 0.097106 -1.336122 47 1 0 7.280697 -0.446801 1.210488 48 1 0 5.210195 0.820061 -2.342821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599892 4.266376 6.292658 0.000000 5 N 5.073727 3.506614 6.083427 2.957297 0.000000 6 N 2.560114 5.326239 8.705738 3.094915 4.810886 7 N 5.960634 4.643312 6.400536 2.824592 1.353463 8 N 7.159226 4.713929 5.975941 4.773204 2.188179 9 N 9.348039 12.813870 15.748210 9.486648 11.058647 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372484 2.392313 3.829917 12 C 3.663055 2.940651 6.368664 2.407092 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855134 14 C 3.920874 4.115319 6.398703 2.823902 5.019498 15 C 1.745048 4.151707 7.838998 3.014546 4.311850 16 C 5.234240 1.352251 3.588345 3.734384 3.369538 17 C 6.251302 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247145 9.962935 4.362999 5.656119 19 C 6.542570 2.333216 2.343797 4.864672 4.395154 20 C 7.400017 4.108183 2.353820 4.133914 4.586350 21 C 5.942859 3.576955 5.813200 4.189439 1.340487 22 C 1.715562 6.006582 10.146959 5.111240 5.867910 23 C 7.497682 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622065 11.115765 5.148911 6.606787 25 C 7.097819 5.188745 6.301251 4.032981 2.089253 26 C 4.705642 8.724180 12.422787 6.530646 7.789063 27 C 4.968936 8.020897 11.039547 4.835884 6.609380 28 C 6.079628 9.992362 13.521552 7.446487 8.794835 29 C 6.287199 9.382039 12.256414 6.007838 7.765122 30 C 6.759446 10.288416 13.446884 7.222848 8.784899 31 C 8.190484 11.681286 14.707468 8.451268 10.023133 32 H 2.775282 2.360255 6.080105 3.304466 4.075737 33 H 3.334522 3.904170 7.419210 2.568646 2.075250 34 H 3.346037 2.317233 6.386495 3.352831 2.059631 35 H 4.387965 4.966481 6.945138 2.534411 5.202440 36 H 4.787587 3.924954 5.467796 3.116333 5.151491 37 H 3.827549 4.629332 7.092707 3.850254 5.928581 38 H 5.212917 4.584275 6.350720 0.972466 2.488876 39 H 6.458438 4.491683 4.493320 2.328600 3.847703 40 H 6.948985 2.570443 2.608375 5.836207 5.085344 41 H 8.352834 5.191097 2.597624 4.752808 5.391983 42 H 5.822932 3.152819 5.825055 4.845589 2.128035 43 H 2.452447 6.815655 11.105684 6.150803 6.683399 44 H 8.043874 6.190802 6.756455 4.633737 3.130106 45 H 4.439305 8.714746 12.667094 7.041139 8.081543 46 H 4.898186 7.387387 10.111356 3.882193 5.891558 47 H 6.780267 10.858743 14.518104 8.493273 9.731317 48 H 7.108246 9.845522 12.366828 6.148318 8.026241 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979980 2.254793 0.000000 9 N 7.612547 10.697921 12.767911 0.000000 10 C 3.203381 2.980929 4.424070 10.334275 0.000000 11 C 2.491426 4.471350 5.864647 10.046161 1.558375 12 C 3.551069 2.430196 3.603350 10.353237 1.548997 13 C 4.652166 3.361873 4.203291 11.780235 1.536037 14 C 3.034523 5.407033 6.926096 10.127909 2.553816 15 C 1.297424 4.929542 6.487617 8.869556 2.546985 16 C 5.509464 4.205406 4.389557 12.885803 2.574307 17 C 5.475737 3.644355 4.509937 12.167570 2.548410 18 C 1.379284 6.027044 7.802506 6.864834 4.411186 19 C 6.842340 5.099611 4.859977 14.184188 3.864220 20 C 6.815250 4.634757 4.967906 13.523803 3.842657 21 C 6.049066 2.199935 1.323606 12.300810 3.533918 22 C 2.314160 6.502303 7.984996 7.766155 4.791664 23 C 7.380633 5.253423 5.111334 14.449637 4.328432 24 C 2.458210 6.738666 8.669568 5.389341 5.515959 25 C 6.440663 1.321884 1.355363 11.802719 4.085028 26 C 3.736022 7.974250 9.821102 4.831787 6.818798 27 C 2.841323 6.461777 8.566195 4.832345 5.546841 28 C 4.873828 8.820949 10.747531 3.509327 7.912048 29 C 4.223920 7.475524 9.609662 3.509791 6.841014 30 C 5.069627 8.599521 10.652010 2.595179 7.922534 31 C 6.470769 9.730497 11.798627 1.159993 9.244017 32 H 3.327947 4.961070 5.978733 10.940127 2.140769 33 H 2.963648 2.720368 4.198930 9.368020 2.164683 34 H 3.990787 3.305019 3.917093 10.997464 2.197734 35 H 2.808369 5.334550 7.110473 9.347127 2.829927 36 H 4.068581 5.512334 6.830477 11.091601 2.771296 37 H 3.275025 6.411622 7.883649 10.194420 3.500352 38 H 3.769354 1.992636 4.082495 9.652587 1.934928 39 H 5.246924 3.540006 4.826441 11.463832 2.713404 40 H 7.577859 5.922434 5.387628 15.027218 4.725769 41 H 7.554730 5.218251 5.569377 13.929802 4.711392 42 H 6.374994 3.227743 2.152822 12.896853 3.924967 43 H 3.356717 7.350422 8.732390 7.730777 5.807820 44 H 7.161894 2.101101 2.150388 12.001397 4.923957 45 H 4.091006 8.430862 10.131151 5.633759 7.126029 46 H 2.472407 5.646704 7.817584 5.650009 4.744176 47 H 5.836494 9.801983 11.669121 3.492051 8.899938 48 H 4.856338 7.560033 9.748416 3.492512 7.154003 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838010 4.492073 17 C 3.567043 3.638491 1.394848 3.628274 4.912626 18 C 3.672784 4.411551 5.890144 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861068 5.831811 20 C 4.744614 4.798033 2.438513 4.689408 6.168574 21 C 4.829761 2.528396 3.456391 6.032848 5.414019 22 C 3.915461 4.551060 6.181980 4.770537 2.436318 23 C 5.075499 5.073333 2.792495 5.193694 6.529358 24 C 4.941010 5.523374 7.021053 5.352715 3.585949 25 C 5.612394 3.475148 4.082742 6.531266 6.171750 26 C 6.160047 6.702885 8.326529 6.588478 4.722505 27 C 5.225864 5.710057 7.008857 5.442160 4.126441 28 C 7.353917 7.816510 9.424269 7.674040 5.972482 29 C 6.587248 6.980418 8.277334 6.710037 5.511135 30 C 7.538295 7.938138 9.403705 7.727685 6.302803 31 C 8.919002 9.261765 10.705436 9.041686 7.719909 32 H 1.093370 2.820463 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184150 2.624529 34 H 2.746416 1.088995 2.863248 4.224677 3.072346 35 H 2.167545 4.191450 3.541558 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780691 3.754837 39 H 3.754626 3.880244 2.130405 3.633759 4.938847 40 H 5.160705 5.067993 3.424296 5.641641 6.474511 41 H 5.625670 5.706039 3.422494 5.392157 7.024245 42 H 4.987942 2.864166 3.752776 6.272072 5.569090 43 H 4.950316 5.421677 7.181546 5.813787 3.495957 44 H 6.467529 4.458257 4.880722 7.254567 7.021152 45 H 6.338562 6.920613 8.607335 6.861664 4.845967 46 H 4.582872 5.062865 6.147759 4.727699 3.726421 47 H 8.289244 8.742250 10.415553 8.629907 6.866062 48 H 7.054414 7.379925 8.513125 7.064600 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796696 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512201 4.146596 6.838996 4.231644 4.779689 22 C 6.655549 7.280627 1.367524 8.010968 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769766 1.475712 9.254054 9.142607 25 C 4.684393 4.172359 7.311613 5.295862 4.835214 26 C 9.124106 9.134300 2.510020 10.489381 10.501546 27 C 8.073704 7.529185 2.484021 9.380172 8.907309 28 C 10.313388 10.123054 3.780481 11.671355 11.503164 29 C 9.392486 8.694717 3.763646 10.680734 10.061189 30 C 10.434969 9.928165 4.269690 11.759690 11.305399 31 C 11.782701 11.147541 5.704853 13.092405 12.514311 32 H 2.751627 3.851084 4.310075 3.981718 4.821308 33 H 4.138236 4.472326 3.619670 5.461279 5.724294 34 H 2.923689 4.160110 4.698734 4.202661 5.157697 35 H 4.564423 3.834088 4.110044 5.586304 4.990224 36 H 3.375764 3.006454 5.356515 4.162726 3.855262 37 H 4.557370 4.631750 4.321667 5.525822 5.585498 38 H 3.997466 2.872397 4.913053 5.045469 4.186752 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413429 4.633224 7.090509 4.059966 5.146705 43 H 7.572835 8.317697 2.212357 8.917992 9.575036 44 H 5.568867 4.711395 8.037541 6.063868 5.265448 45 H 9.262027 9.535380 2.740327 10.627912 10.875469 46 H 7.296747 6.558379 2.673252 8.561052 7.928147 47 H 11.252751 11.158062 4.654797 12.618374 12.535888 48 H 9.717816 8.765433 4.630817 10.952217 10.099592 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793422 8.844270 0.000000 24 C 7.842929 2.537896 9.783397 0.000000 25 C 2.091282 7.716046 5.337625 8.015679 0.000000 26 C 8.968606 3.031573 11.090636 1.400532 9.218919 27 C 7.911809 3.763487 9.721584 1.400280 7.722747 28 C 9.999051 4.411665 12.189178 2.421699 10.037911 29 C 9.059584 4.946479 10.951930 2.422017 8.677984 30 C 10.040981 5.207937 12.127685 2.794163 9.793577 31 C 11.272973 6.619144 13.399379 4.229348 10.874152 32 H 4.832723 4.221107 4.846572 5.693976 5.970464 33 H 3.238961 3.841554 6.110555 4.617374 3.884532 34 H 2.644534 4.519193 5.146455 5.957283 4.136237 35 H 6.343414 4.880605 5.735323 4.918558 6.513546 36 H 6.019893 5.791774 4.337552 6.413328 6.495716 37 H 6.910558 4.657021 5.955675 5.393440 7.551915 38 H 3.704679 5.656235 5.087384 5.588686 3.184517 39 H 4.595921 7.261573 3.369160 7.389749 4.182952 40 H 4.722145 8.516185 2.161388 9.973692 6.026421 41 H 5.584127 9.420609 2.144251 9.811959 5.309039 42 H 1.080325 6.935563 4.875522 8.213562 3.150642 43 H 7.626833 1.079885 9.814520 2.942678 8.520629 44 H 3.135540 8.553139 5.900945 8.605751 1.080410 45 H 9.184293 2.744569 11.344297 2.162199 9.659375 46 H 7.222022 4.025508 8.807302 2.146580 6.913812 47 H 10.899195 5.074820 13.184701 3.404353 11.000457 48 H 9.326959 5.884772 11.093181 3.404988 8.707419 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757505 4.828258 6.832139 6.066848 6.965456 34 H 7.023444 6.362539 8.230709 7.672625 8.517363 35 H 6.212369 4.762254 7.163729 5.942820 7.048784 36 H 7.669812 6.423034 8.738872 7.661711 8.736512 37 H 6.492497 5.654640 7.606938 6.901267 7.786389 38 H 6.948165 5.177803 7.789831 6.254145 7.489421 39 H 8.782787 6.971156 9.663788 8.044024 9.336554 40 H 11.151005 10.207378 12.381712 11.535198 12.558742 41 H 11.193703 9.449227 12.122563 10.524485 11.819391 42 H 9.270906 8.448451 10.383539 9.653842 10.558166 43 H 2.929469 4.299336 4.257899 5.300037 5.282890 44 H 9.812744 8.162279 10.524454 8.998411 10.153250 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279841 3.311400 0.000000 34 H 9.881667 2.593492 1.778245 0.000000 35 H 8.298129 3.058454 4.283802 4.731120 0.000000 36 H 10.024211 2.492585 4.743928 4.530573 1.775881 37 H 9.105286 2.474359 4.898117 4.856639 1.774419 38 H 8.656431 4.034876 2.572677 3.479113 3.481537 39 H 10.486960 4.307002 4.508511 4.617250 3.520161 40 H 13.918170 4.511762 6.141408 4.678062 6.461818 41 H 12.964745 5.797308 6.571437 6.157507 5.546181 42 H 11.838398 4.756441 3.632057 2.540606 6.742305 43 H 6.622805 5.156436 4.671912 5.293438 5.938707 44 H 11.138652 6.907505 4.774801 5.187903 7.120410 45 H 4.583631 6.828213 6.012155 7.076321 6.644638 46 H 4.597356 5.589825 4.283276 5.827575 3.960687 47 H 2.675805 8.947585 7.746698 9.088722 8.163804 48 H 2.675812 8.059966 6.517614 8.175692 6.188128 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980083 4.815712 0.000000 39 H 3.152556 4.691475 2.393581 0.000000 40 H 4.970537 6.179387 6.022940 4.948347 0.000000 41 H 4.520241 6.286871 4.733699 2.493945 4.298062 42 H 6.245956 7.042925 4.522054 5.254030 4.318839 43 H 6.830354 5.623634 6.644720 8.319402 9.355934 44 H 7.183440 8.308054 3.708363 4.557549 6.825349 45 H 7.949718 6.655160 7.500102 9.294506 11.201771 46 H 5.631557 5.100207 4.219245 5.944299 9.440563 47 H 9.706797 8.492892 8.836092 10.724626 13.291471 48 H 7.932131 7.348982 6.309551 8.009287 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041864 0.000000 43 H 10.463813 7.606616 0.000000 44 H 5.539630 4.166564 9.360706 0.000000 45 H 11.637219 9.364693 2.295270 10.334928 0.000000 46 H 8.426096 7.827917 4.765969 7.323266 4.294920 47 H 13.175581 11.237081 4.714672 11.497256 2.454834 48 H 10.460050 10.014789 6.315968 8.904637 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290676894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869508028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3250 2866. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000522 -0.000003461 -0.000002364 2 9 0.000000381 -0.000002235 -0.000000389 3 9 -0.000000327 0.000002013 0.000000480 4 8 -0.000000223 0.000001601 0.000000670 5 7 0.000000311 -0.000000966 0.000003197 6 7 0.000000046 -0.000000359 -0.000001587 7 7 -0.000000132 0.000000356 0.000004063 8 7 0.000000337 -0.000000650 0.000005658 9 7 -0.000000227 0.000002000 -0.000000598 10 6 -0.000000036 0.000000140 0.000000202 11 6 0.000000034 -0.000000361 -0.000001788 12 6 0.000000260 -0.000001261 0.000001526 13 6 -0.000000143 0.000000684 0.000000146 14 6 -0.000000258 0.000001146 -0.000003096 15 6 0.000000158 -0.000001293 -0.000001795 16 6 0.000000043 -0.000000600 -0.000000001 17 6 -0.000000346 0.000002381 0.000000668 18 6 0.000000162 -0.000001560 -0.000001819 19 6 0.000000104 -0.000000125 0.000000068 20 6 -0.000000538 0.000002842 0.000000682 21 6 0.000000473 -0.000001560 0.000004139 22 6 0.000000557 -0.000003255 -0.000002124 23 6 -0.000000270 0.000001600 0.000000333 24 6 0.000000108 -0.000000819 -0.000001559 25 6 -0.000000112 0.000000641 0.000005708 26 6 0.000000369 -0.000001787 -0.000002035 27 6 -0.000000140 0.000000970 -0.000000924 28 6 0.000000163 -0.000001024 -0.000001997 29 6 -0.000000105 0.000001615 -0.000000391 30 6 0.000000046 0.000000696 -0.000001124 31 6 -0.000000741 0.000001150 -0.000000559 32 1 0.000000196 -0.000001370 -0.000002177 33 1 0.000000286 -0.000001484 0.000001630 34 1 0.000000470 -0.000002548 0.000001068 35 1 -0.000000427 0.000002173 -0.000002719 36 1 -0.000000363 0.000001744 -0.000003038 37 1 -0.000000214 0.000000705 -0.000004435 38 1 -0.000000304 0.000001816 0.000001896 39 1 -0.000000589 0.000003342 0.000000770 40 1 0.000000185 -0.000001149 -0.000000196 41 1 -0.000000715 0.000004203 0.000000932 42 1 0.000000575 -0.000002822 0.000003785 43 1 0.000000720 -0.000004352 -0.000002313 44 1 -0.000000150 0.000001602 0.000006559 45 1 0.000000474 -0.000003136 -0.000002605 46 1 -0.000000315 0.000001680 -0.000000429 47 1 0.000000239 -0.000001880 -0.000002161 48 1 -0.000000542 0.000002957 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000096 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= 1.41D-11 DEPred=-3.68D-12 R=-3.83D+00 Trust test=-3.83D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00147 0.00314 0.00385 0.00514 0.00657 Eigenvalues --- 0.00832 0.00940 0.01163 0.01417 0.01501 Eigenvalues --- 0.01718 0.01868 0.01949 0.02098 0.02101 Eigenvalues --- 0.02149 0.02158 0.02175 0.02196 0.02204 Eigenvalues --- 0.02213 0.02215 0.02225 0.02239 0.02251 Eigenvalues --- 0.02266 0.02277 0.02288 0.02318 0.02474 Eigenvalues --- 0.02513 0.02694 0.02780 0.03290 0.03916 Eigenvalues --- 0.04950 0.05122 0.05334 0.05578 0.05612 Eigenvalues --- 0.05690 0.06031 0.06447 0.06569 0.06951 Eigenvalues --- 0.07621 0.08362 0.08446 0.09316 0.12356 Eigenvalues --- 0.14684 0.15196 0.15545 0.15934 0.15974 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16034 0.16081 0.16141 0.16414 0.17112 Eigenvalues --- 0.17581 0.19519 0.20185 0.21965 0.22253 Eigenvalues --- 0.22800 0.23074 0.23370 0.23945 0.23995 Eigenvalues --- 0.24228 0.24776 0.24796 0.24985 0.25115 Eigenvalues --- 0.25445 0.25821 0.25887 0.26528 0.27393 Eigenvalues --- 0.28357 0.29095 0.29603 0.30263 0.31913 Eigenvalues --- 0.32550 0.32619 0.33608 0.34497 0.34522 Eigenvalues --- 0.34555 0.34626 0.34691 0.34873 0.35073 Eigenvalues --- 0.35402 0.35490 0.35531 0.35583 0.35661 Eigenvalues --- 0.35745 0.35773 0.36010 0.36062 0.36232 Eigenvalues --- 0.36393 0.40160 0.41379 0.42037 0.42649 Eigenvalues --- 0.43090 0.43528 0.44379 0.45896 0.46232 Eigenvalues --- 0.46558 0.46834 0.47476 0.47699 0.47843 Eigenvalues --- 0.47967 0.49167 0.49883 0.50277 0.51886 Eigenvalues --- 0.52564 0.53636 0.54960 0.56395 0.61020 Eigenvalues --- 0.64707 0.65510 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.57227740D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16314 0.83686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.345658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701338 2.596187 2 9 0 -3.549685 -0.999788 1.766537 3 9 0 -6.991867 -0.956859 -1.398960 4 8 0 -0.814834 0.236471 -1.265659 5 7 0 -2.119174 2.019124 0.700672 6 7 0 1.555769 -1.052696 0.249861 7 7 0 -1.848929 2.725754 -0.421604 8 7 0 -3.658745 3.572152 0.623513 9 7 0 8.633143 0.990346 -1.670460 10 6 0 -1.514147 -0.222374 -0.134595 11 6 0 -0.878719 -1.580863 0.288811 12 6 0 -1.367170 0.817513 1.004011 13 6 0 -2.998763 -0.433025 -0.467692 14 6 0 -0.818950 -2.561863 -0.886570 15 6 0 0.489496 -1.408412 0.897810 16 6 0 -3.943044 -0.806073 0.487348 17 6 0 -3.470917 -0.247509 -1.767021 18 6 0 2.659020 -0.984279 1.074835 19 6 0 -5.286140 -0.988384 0.208175 20 6 0 -4.810077 -0.419811 -2.100271 21 6 0 -3.203761 2.529763 1.300526 22 6 0 2.417579 -1.300395 2.383230 23 6 0 -5.695402 -0.787345 -1.100639 24 6 0 3.954069 -0.573987 0.498437 25 6 0 -2.799262 3.644582 -0.421978 26 6 0 5.152257 -0.726583 1.207343 27 6 0 3.990499 -0.017010 -0.785787 28 6 0 6.357686 -0.323877 0.655585 29 6 0 5.190531 0.387198 -1.349116 30 6 0 6.379743 0.236137 -0.627238 31 6 0 7.625941 0.652963 -1.204304 32 1 0 -1.530212 -1.997647 1.061665 33 1 0 -0.313017 1.081598 1.107497 34 1 0 -1.735183 0.429376 1.952604 35 1 0 -0.160320 -2.178874 -1.666831 36 1 0 -1.815102 -2.714648 -1.308510 37 1 0 -0.436399 -3.527081 -0.546706 38 1 0 -1.012713 1.183278 -1.366117 39 1 0 -2.758110 0.033295 -2.532458 40 1 0 -5.983043 -1.274830 0.985319 41 1 0 -5.163983 -0.273365 -3.113406 42 1 0 -3.613102 2.120650 2.212759 43 1 0 3.102493 -1.307220 3.218094 44 1 0 -2.866896 4.390549 -1.200596 45 1 0 5.152771 -1.174222 2.194886 46 1 0 3.064212 0.097135 -1.336107 47 1 0 7.280694 -0.446816 1.210488 48 1 0 5.210188 0.820106 -2.342797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599900 4.266376 6.292658 0.000000 5 N 5.073733 3.506603 6.083426 2.957298 0.000000 6 N 2.560114 5.326234 8.705738 3.094917 4.810875 7 N 5.960647 4.643296 6.400522 2.824591 1.353463 8 N 7.159227 4.713919 5.975955 4.773213 2.188179 9 N 9.348038 12.813856 15.748215 9.486647 11.058616 10 C 3.851066 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107312 6.372483 2.392313 3.829917 12 C 3.663060 2.940647 6.368665 2.407091 1.449619 13 C 5.014795 2.369919 4.133587 2.419612 2.855133 14 C 3.920871 4.115334 6.398710 2.823898 5.019499 15 C 1.745048 4.151704 7.838996 3.014551 4.311847 16 C 5.234235 1.352251 3.588345 3.734384 3.369532 17 C 6.251300 3.613608 3.610504 2.745975 3.613080 18 C 2.534346 6.247136 9.962933 4.363004 5.656108 19 C 6.542563 2.333216 2.343797 4.864672 4.395149 20 C 7.400012 4.108183 2.353820 4.133914 4.586355 21 C 5.942857 3.576948 5.813218 4.189447 1.340487 22 C 1.715562 6.006573 10.146953 5.111247 5.867907 23 C 7.497676 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622054 11.115765 5.148914 6.606770 25 C 7.097827 5.188729 6.301246 4.032986 2.089253 26 C 4.705642 8.724170 12.422786 6.530650 7.789052 27 C 4.968936 8.020885 11.039550 4.835882 6.609350 28 C 6.079628 9.992351 13.521553 7.446490 8.794819 29 C 6.287198 9.382025 12.256418 6.007836 7.765088 30 C 6.759446 10.288402 13.446887 7.222848 8.784873 31 C 8.190483 11.681272 14.707473 8.451267 10.023104 32 H 2.775281 2.360263 6.080099 3.304465 4.075739 33 H 3.334535 3.904168 7.419210 2.568644 2.075251 34 H 3.346034 2.317229 6.386498 3.352830 2.059631 35 H 4.387962 4.966494 6.945151 2.534408 5.202440 36 H 4.787585 3.924976 5.467806 3.116324 5.151492 37 H 3.827544 4.629347 7.092711 3.850251 5.928582 38 H 5.212931 4.584270 6.350713 0.972466 2.488878 39 H 6.458438 4.491683 4.493320 2.328601 3.847713 40 H 6.948977 2.570443 2.608374 5.836207 5.085336 41 H 8.352830 5.191097 2.597624 4.752809 5.391990 42 H 5.822922 3.152820 5.825087 4.845598 2.128035 43 H 2.452448 6.815644 11.105677 6.150811 6.683396 44 H 8.043885 6.190785 6.756442 4.633741 3.130106 45 H 4.439305 8.714737 12.667092 7.041146 8.081541 46 H 4.898185 7.387373 10.111360 3.882187 5.891520 47 H 6.780267 10.858733 14.518105 8.493277 9.731304 48 H 7.108246 9.845507 12.366834 6.148312 8.026200 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979970 2.254793 0.000000 9 N 7.612548 10.697903 12.767872 0.000000 10 C 3.203377 2.980925 4.424076 10.334267 0.000000 11 C 2.491427 4.471348 5.864651 10.046162 1.558375 12 C 3.551056 2.430197 3.603350 10.353209 1.548997 13 C 4.652165 3.361863 4.203301 11.780232 1.536037 14 C 3.034526 5.407028 6.926104 10.127919 2.553815 15 C 1.297424 4.929545 6.487615 8.869557 2.546985 16 C 5.509461 4.205391 4.389558 12.885796 2.574307 17 C 5.475738 3.644350 4.509960 12.167575 2.548410 18 C 1.379284 6.027046 7.802493 6.864833 4.411184 19 C 6.842338 5.099595 4.859980 14.184185 3.864219 20 C 6.815252 4.634749 4.967930 13.523810 3.842657 21 C 6.049052 2.199935 1.323606 12.300767 3.533925 22 C 2.314160 6.502312 7.984988 7.766153 4.791664 23 C 7.380633 5.253410 5.111349 14.449640 4.328432 24 C 2.458210 6.738662 8.669547 5.389340 5.515954 25 C 6.440659 1.321884 1.355362 11.802693 4.085029 26 C 3.736021 7.974253 9.821086 4.831787 6.818796 27 C 2.841324 6.461757 8.566162 4.832345 5.546833 28 C 4.873828 8.820948 10.747509 3.509326 7.912044 29 C 4.223922 7.475501 9.609624 3.509791 6.841005 30 C 5.069628 8.599508 10.651977 2.595179 7.922528 31 C 6.470770 9.730481 11.798590 1.159993 9.244010 32 H 3.327947 4.961068 5.978737 10.940128 2.140769 33 H 2.963631 2.720373 4.198928 9.367985 2.164683 34 H 3.990769 3.305019 3.917092 10.997430 2.197734 35 H 2.808371 5.334546 7.110482 9.347136 2.829928 36 H 4.068584 5.512324 6.830489 11.091610 2.771295 37 H 3.275032 6.411618 7.883656 10.194438 3.500352 38 H 3.769359 1.992635 4.082503 9.652585 1.934927 39 H 5.246926 3.540008 4.826469 11.463841 2.713404 40 H 7.577857 5.922415 5.387625 15.027211 4.725769 41 H 7.554732 5.218246 5.569407 13.929815 4.711392 42 H 6.374976 3.227743 2.152822 12.896801 3.924977 43 H 3.356717 7.350433 8.732380 7.730774 5.807821 44 H 7.161893 2.101101 2.150388 12.001378 4.923957 45 H 4.091004 8.430874 10.131144 5.633759 7.126029 46 H 2.472410 5.646673 7.817545 5.650010 4.744164 47 H 5.836494 9.801987 11.669103 3.492050 8.899935 48 H 4.856340 7.560001 9.748370 3.492513 7.153992 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900556 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838022 4.492071 17 C 3.567039 3.638495 1.394848 3.628272 4.912625 18 C 3.672783 4.411538 5.890142 4.293268 2.217670 19 C 4.447797 4.387818 2.448942 4.861079 5.831809 20 C 4.744611 4.798036 2.438513 4.689408 6.168573 21 C 4.829765 2.528396 3.456404 6.032857 5.414014 22 C 3.915461 4.551055 6.181978 4.770536 2.436318 23 C 5.075498 5.073334 2.792495 5.193701 6.529356 24 C 4.941010 5.523356 7.021050 5.352719 3.585949 25 C 5.612396 3.475148 4.082740 6.531267 6.171752 26 C 6.160046 6.702873 8.326527 6.588478 4.722504 27 C 5.225866 5.710028 7.008854 5.442171 4.126441 28 C 7.353916 7.816493 9.424267 7.674042 5.972482 29 C 6.587249 6.980388 8.277331 6.710049 5.511135 30 C 7.538296 7.938113 9.403702 7.727693 6.302803 31 C 8.919003 9.261738 10.705433 9.041695 7.719909 32 H 1.093370 2.820467 2.635076 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184146 2.624527 34 H 2.746416 1.088995 2.863250 4.224678 3.072337 35 H 2.167545 4.191447 3.541566 1.090542 2.755587 36 H 2.171109 4.245534 2.704410 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424239 2.713668 3.780686 3.754844 39 H 3.754621 3.880249 2.130405 3.633749 4.938847 40 H 5.160708 5.067991 3.424296 5.641656 6.474509 41 H 5.625666 5.706043 3.422494 5.392154 7.024244 42 H 4.987948 2.864166 3.752797 6.272085 5.569082 43 H 4.950316 5.421673 7.181543 5.813787 3.495957 44 H 6.467530 4.458258 4.880717 7.254566 7.021155 45 H 6.338560 6.920608 8.607334 6.861659 4.845965 46 H 4.582875 5.062830 6.147754 4.727717 3.726422 47 H 8.289244 8.742237 10.415551 8.629907 6.866061 48 H 7.054416 7.379889 8.513121 7.064617 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796697 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512207 4.146619 6.838978 4.231653 4.779713 22 C 6.655543 7.280627 1.367524 8.010961 8.550802 23 C 2.364913 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769769 1.475712 9.254050 9.142609 25 C 4.684383 4.172366 7.311610 5.295851 4.835219 26 C 9.124101 9.134303 2.510020 10.489376 10.501549 27 C 8.073697 7.529188 2.484021 9.380168 8.907314 28 C 10.313382 10.123057 3.780481 11.671351 11.503168 29 C 9.392480 8.694721 3.763646 10.680731 10.061195 30 C 10.434962 9.928168 4.269690 11.759686 11.305405 31 C 11.782694 11.147545 5.704853 13.092401 12.514318 32 H 2.751627 3.851076 4.310075 3.981715 4.821299 33 H 4.138234 4.472327 3.619657 5.461278 5.724295 34 H 2.923689 4.160114 4.698715 4.202662 5.157701 35 H 4.564436 3.834093 4.110044 5.586318 4.990232 36 H 3.375781 3.006448 5.356517 4.162742 3.855261 37 H 4.557380 4.631745 4.321672 5.525832 5.585495 38 H 3.997460 2.872393 4.913061 5.045463 4.186747 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413446 4.633254 7.090484 4.059989 5.146739 43 H 7.572827 8.317697 2.212357 8.917984 9.575034 44 H 5.568853 4.711397 8.037544 6.063852 5.265447 45 H 9.262023 9.535381 2.740326 10.627907 10.875470 46 H 7.296740 6.558383 2.673252 8.561048 7.928153 47 H 11.252746 11.158065 4.654797 12.618369 12.535892 48 H 9.717810 8.765438 4.630817 10.952214 10.099600 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793440 8.844265 0.000000 24 C 7.842904 2.537896 9.783397 0.000000 25 C 2.091282 7.716050 5.337621 8.015670 0.000000 26 C 8.968585 3.031573 11.090635 1.400531 9.218917 27 C 7.911771 3.763486 9.721586 1.400280 7.722724 28 C 9.999024 4.411665 12.189178 2.421699 10.037903 29 C 9.059543 4.946477 10.951933 2.422017 8.677956 30 C 10.040944 5.207936 12.127686 2.794162 9.793558 31 C 11.272932 6.619143 13.399382 4.229348 10.874129 32 H 4.832729 4.221107 4.846566 5.693976 5.970464 33 H 3.238957 3.841554 6.110555 4.617352 3.884533 34 H 2.644532 4.519179 5.146459 5.957258 4.136236 35 H 6.343422 4.880603 5.735335 4.918561 6.513549 36 H 6.019907 5.791774 4.337561 6.413331 6.495715 37 H 6.910566 4.657021 5.955679 5.393449 7.551916 38 H 3.704686 5.656248 5.087378 5.588691 3.184521 39 H 4.595946 7.261576 3.369160 7.389754 4.182968 40 H 4.722149 8.516176 2.161388 9.973687 6.026406 41 H 5.584154 9.420609 2.144251 9.811965 5.309049 42 H 1.080325 6.935540 4.875553 8.213528 3.150641 43 H 7.626818 1.079885 9.814514 2.942677 8.520633 44 H 3.135540 8.553148 5.900934 8.605748 1.080410 45 H 9.184280 2.744571 11.344294 2.162199 9.659383 46 H 7.221980 4.025506 8.807304 2.146580 6.913779 47 H 10.899171 5.074821 13.184701 3.404353 11.000454 48 H 9.326910 5.884770 11.093185 3.404988 8.707382 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073744 7.527797 8.391041 33 H 5.757491 4.828220 6.832119 6.066809 6.965425 34 H 7.023425 6.362506 8.230685 7.672590 8.517333 35 H 6.212367 4.762267 7.163730 5.942833 7.048791 36 H 7.669812 6.423043 8.738874 7.661722 8.736518 37 H 6.492500 5.654660 7.606945 6.901288 7.786404 38 H 6.948174 5.177799 7.789838 6.254140 7.489421 39 H 8.782793 6.971163 9.663795 8.044031 9.336562 40 H 11.150999 10.207373 12.381705 11.535192 12.558736 41 H 11.193707 9.449236 12.122569 10.524496 11.819401 42 H 9.270874 8.448408 10.383502 9.653794 10.558121 43 H 2.929470 4.299333 4.257899 5.300034 5.282888 44 H 9.812749 8.162261 10.524454 8.998389 10.153237 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279807 3.311407 0.000000 34 H 9.881635 2.593497 1.778245 0.000000 35 H 8.298138 3.058454 4.283794 4.731118 0.000000 36 H 10.024219 2.492585 4.743926 4.530578 1.775881 37 H 9.105302 2.474359 4.898115 4.856639 1.774419 38 H 8.656429 4.034876 2.572680 3.479115 3.481533 39 H 10.486969 4.306993 4.508514 4.617255 3.520159 40 H 13.918164 4.511762 6.141407 4.678063 6.461834 41 H 12.964756 5.797298 6.571439 6.157513 5.546187 42 H 11.838349 4.756451 3.632051 2.540603 6.742317 43 H 6.622802 5.156436 4.671914 5.293425 5.938706 44 H 11.138636 6.907504 4.774804 5.187902 7.120412 45 H 4.583631 6.828211 6.012152 7.076308 6.644630 46 H 4.597356 5.589826 4.283228 5.827538 3.960708 47 H 2.675805 8.947585 7.746683 9.088701 8.163802 48 H 2.675812 8.059968 6.517568 8.175654 6.188147 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980072 4.815709 0.000000 39 H 3.152539 4.691464 2.393580 0.000000 40 H 4.970559 6.179401 6.022933 4.948347 0.000000 41 H 4.520234 6.286865 4.733695 2.493945 4.298062 42 H 6.245978 7.042936 4.522062 5.254060 4.318856 43 H 6.830354 5.623634 6.644734 8.319405 9.355923 44 H 7.183435 8.308054 3.708367 4.557561 6.825329 45 H 7.949713 6.655155 7.500116 9.294510 11.201764 46 H 5.631571 5.100233 4.219233 5.944306 9.440558 47 H 9.706797 8.492896 8.836102 10.724632 13.291464 48 H 7.932145 7.349008 6.309539 8.009296 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041901 0.000000 43 H 10.463812 7.606589 0.000000 44 H 5.539634 4.166563 9.360716 0.000000 45 H 11.637221 9.364668 2.295274 10.334942 0.000000 46 H 8.426106 7.827872 4.765966 7.323238 4.294920 47 H 13.175588 11.237046 4.714673 11.497261 2.454835 48 H 10.460064 10.014736 6.315964 8.904604 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294256143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873087394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000003441 -0.000002306 2 9 0.000000384 -0.000002263 -0.000000376 3 9 -0.000000393 0.000002005 0.000000443 4 8 -0.000000307 0.000001670 0.000000565 5 7 0.000000209 -0.000000899 0.000003383 6 7 -0.000000035 -0.000000397 -0.000001602 7 7 -0.000000011 0.000000604 0.000004173 8 7 0.000000199 -0.000000775 0.000005585 9 7 -0.000000373 0.000001910 -0.000000560 10 6 -0.000000042 0.000000182 0.000000237 11 6 0.000000029 -0.000000371 -0.000001753 12 6 0.000000262 -0.000001334 0.000001483 13 6 -0.000000135 0.000000635 0.000000262 14 6 -0.000000271 0.000001155 -0.000003054 15 6 0.000000225 -0.000001256 -0.000001894 16 6 0.000000185 -0.000000541 -0.000000104 17 6 -0.000000410 0.000002398 0.000000586 18 6 0.000000231 -0.000001504 -0.000001758 19 6 -0.000000054 -0.000000169 -0.000000037 20 6 -0.000000460 0.000002874 0.000000651 21 6 0.000000444 -0.000001726 0.000004150 22 6 0.000000528 -0.000003280 -0.000002133 23 6 -0.000000201 0.000001550 0.000000504 24 6 0.000000114 -0.000000802 -0.000001562 25 6 0.000000027 0.000000661 0.000005556 26 6 0.000000290 -0.000001743 -0.000002026 27 6 -0.000000178 0.000000885 -0.000000831 28 6 0.000000135 -0.000001061 -0.000001810 29 6 -0.000000253 0.000001589 -0.000000545 30 6 -0.000000123 0.000000606 -0.000001027 31 6 -0.000000236 0.000001358 -0.000000770 32 1 0.000000206 -0.000001392 -0.000002158 33 1 0.000000288 -0.000001484 0.000001608 34 1 0.000000474 -0.000002540 0.000001060 35 1 -0.000000442 0.000002164 -0.000002709 36 1 -0.000000375 0.000001738 -0.000003049 37 1 -0.000000214 0.000000691 -0.000004435 38 1 -0.000000247 0.000001795 0.000001903 39 1 -0.000000563 0.000003401 0.000000809 40 1 0.000000217 -0.000001173 -0.000000182 41 1 -0.000000723 0.000004220 0.000000938 42 1 0.000000555 -0.000002854 0.000003740 43 1 0.000000715 -0.000004366 -0.000002324 44 1 -0.000000149 0.000001638 0.000006568 45 1 0.000000476 -0.000003071 -0.000002597 46 1 -0.000000301 0.000001643 -0.000000460 47 1 0.000000266 -0.000001832 -0.000002142 48 1 -0.000000511 0.000002902 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000026 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= 6.82D-12 DEPred=-4.35D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00186 0.00314 0.00354 0.00522 0.00591 Eigenvalues --- 0.00840 0.00918 0.01200 0.01403 0.01482 Eigenvalues --- 0.01716 0.01860 0.01947 0.02090 0.02102 Eigenvalues --- 0.02149 0.02159 0.02170 0.02194 0.02204 Eigenvalues --- 0.02213 0.02215 0.02224 0.02230 0.02252 Eigenvalues --- 0.02264 0.02277 0.02288 0.02318 0.02477 Eigenvalues --- 0.02514 0.02694 0.02758 0.03192 0.03911 Eigenvalues --- 0.04942 0.05154 0.05312 0.05572 0.05611 Eigenvalues --- 0.05692 0.05979 0.06436 0.06549 0.07065 Eigenvalues --- 0.07608 0.08258 0.08481 0.09318 0.12392 Eigenvalues --- 0.14469 0.15240 0.15598 0.15935 0.15996 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16031 0.16081 0.16151 0.16386 0.17108 Eigenvalues --- 0.17502 0.19448 0.20262 0.21945 0.22193 Eigenvalues --- 0.22744 0.22880 0.23303 0.23887 0.24074 Eigenvalues --- 0.24202 0.24732 0.24801 0.25005 0.25148 Eigenvalues --- 0.25372 0.25825 0.25912 0.26547 0.27279 Eigenvalues --- 0.28401 0.29061 0.29622 0.30425 0.31890 Eigenvalues --- 0.32373 0.32822 0.33457 0.34509 0.34523 Eigenvalues --- 0.34577 0.34656 0.34800 0.34897 0.35040 Eigenvalues --- 0.35438 0.35488 0.35542 0.35570 0.35646 Eigenvalues --- 0.35722 0.35777 0.36015 0.36062 0.36202 Eigenvalues --- 0.36472 0.40347 0.41417 0.42038 0.42648 Eigenvalues --- 0.42941 0.43544 0.44097 0.45672 0.46303 Eigenvalues --- 0.46544 0.46843 0.47533 0.47711 0.47862 Eigenvalues --- 0.47974 0.48987 0.49810 0.50127 0.52006 Eigenvalues --- 0.52560 0.53603 0.54958 0.56409 0.61189 Eigenvalues --- 0.64886 0.65407 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.63692378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86702 0.13298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 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D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92631 -0.00000 -0.00000 0.00001 0.00000 -2.92631 D90 0.21691 -0.00000 -0.00000 0.00001 0.00000 0.21691 D91 0.22995 -0.00000 -0.00000 0.00001 0.00000 0.22996 D92 -2.91001 -0.00000 -0.00000 0.00001 0.00000 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 -0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 -0.00000 0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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 0.000007 0.000004 NO Predicted change in Energy=-3.812120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701332 2.596191 2 9 0 -3.549687 -0.999797 1.766536 3 9 0 -6.991864 -0.956863 -1.398966 4 8 0 -0.814833 0.236475 -1.265654 5 7 0 -2.119179 2.019126 0.700675 6 7 0 1.555770 -1.052693 0.249864 7 7 0 -1.848926 2.725760 -0.421597 8 7 0 -3.658757 3.572145 0.623502 9 7 0 8.633145 0.990335 -1.670468 10 6 0 -1.514148 -0.222372 -0.134591 11 6 0 -0.878718 -1.580859 0.288816 12 6 0 -1.367174 0.817515 1.004017 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818949 -2.561860 -0.886564 15 6 0 0.489497 -1.408407 0.897814 16 6 0 -3.943044 -0.806078 0.487346 17 6 0 -3.470915 -0.247504 -1.767019 18 6 0 2.659022 -0.984276 1.074836 19 6 0 -5.286139 -0.988391 0.208171 20 6 0 -4.810074 -0.419807 -2.100272 21 6 0 -3.203776 2.529757 1.300517 22 6 0 2.417582 -1.300391 2.383232 23 6 0 -5.695400 -0.787348 -1.100643 24 6 0 3.954071 -0.573987 0.498437 25 6 0 -2.799263 3.644584 -0.421979 26 6 0 5.152260 -0.726588 1.207340 27 6 0 3.990499 -0.017006 -0.785787 28 6 0 6.357689 -0.323884 0.655579 29 6 0 5.190531 0.387199 -1.349117 30 6 0 6.379745 0.236132 -0.627242 31 6 0 7.625943 0.652955 -1.204311 32 1 0 -1.530210 -1.997644 1.061671 33 1 0 -0.313022 1.081601 1.107506 34 1 0 -1.735190 0.429378 1.952607 35 1 0 -0.160321 -2.178872 -1.666827 36 1 0 -1.815102 -2.714647 -1.308502 37 1 0 -0.436397 -3.527078 -0.546699 38 1 0 -1.012709 1.183283 -1.366109 39 1 0 -2.758108 0.033305 -2.532455 40 1 0 -5.983042 -1.274842 0.985312 41 1 0 -5.163979 -0.273357 -3.113407 42 1 0 -3.613124 2.120640 2.212745 43 1 0 3.102497 -1.307216 3.218095 44 1 0 -2.866893 4.390552 -1.200595 45 1 0 5.152774 -1.174229 2.194881 46 1 0 3.064212 0.097143 -1.336104 47 1 0 7.280697 -0.446828 1.210480 48 1 0 5.210187 0.820109 -2.342797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073734 3.506609 6.083426 2.957298 0.000000 6 N 2.560114 5.326235 8.705738 3.094916 4.810878 7 N 5.960644 4.643306 6.400530 2.824592 1.353463 8 N 7.159231 4.713924 5.975943 4.773207 2.188179 9 N 9.348038 12.813860 15.748213 9.486647 11.058625 10 C 3.851066 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107308 6.372483 2.392313 3.829917 12 C 3.663061 2.940649 6.368664 2.407092 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855133 14 C 3.920871 4.115326 6.398707 2.823900 5.019498 15 C 1.745048 4.151704 7.838996 3.014549 4.311849 16 C 5.234237 1.352251 3.588345 3.734384 3.369536 17 C 6.251302 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247139 9.962934 4.363002 5.656113 19 C 6.542566 2.333216 2.343797 4.864672 4.395152 20 C 7.400015 4.108183 2.353820 4.133914 4.586352 21 C 5.942862 3.576951 5.813205 4.189442 1.340487 22 C 1.715562 6.006577 10.146956 5.111246 5.867911 23 C 7.497679 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622058 11.115765 5.148913 6.606776 25 C 7.097827 5.188738 6.301248 4.032983 2.089253 26 C 4.705642 8.724175 12.422786 6.530650 7.789061 27 C 4.968936 8.020887 11.039548 4.835881 6.609355 28 C 6.079628 9.992356 13.521553 7.446490 8.794829 29 C 6.287198 9.382028 12.256417 6.007835 7.765094 30 C 6.759446 10.288407 13.446886 7.222847 8.784881 31 C 8.190483 11.681276 14.707471 8.451267 10.023113 32 H 2.775281 2.360258 6.080101 3.304466 4.075738 33 H 3.334533 3.904169 7.419210 2.568645 2.075251 34 H 3.346039 2.317231 6.386496 3.352831 2.059631 35 H 4.387963 4.966487 6.945145 2.534409 5.202440 36 H 4.787585 3.924965 5.467802 3.116327 5.151491 37 H 3.827544 4.629339 7.092709 3.850252 5.928581 38 H 5.212927 4.584273 6.350717 0.972466 2.488877 39 H 6.458439 4.491683 4.493320 2.328600 3.847706 40 H 6.948980 2.570443 2.608375 5.836207 5.085340 41 H 8.352833 5.191097 2.597624 4.752809 5.391986 42 H 5.822931 3.152817 5.825064 4.845592 2.128035 43 H 2.452448 6.815649 11.105680 6.150810 6.683401 44 H 8.043883 6.190794 6.756448 4.633739 3.130106 45 H 4.439306 8.714742 12.667093 7.041145 8.081551 46 H 4.898184 7.387375 10.111358 3.882186 5.891522 47 H 6.780267 10.858738 14.518105 8.493277 9.731316 48 H 7.108245 9.845510 12.366831 6.148312 8.026205 6 7 8 9 10 6 N 0.000000 7 N 5.130255 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612547 10.697906 12.767886 0.000000 10 C 3.203378 2.980928 4.424072 10.334270 0.000000 11 C 2.491427 4.471349 5.864648 10.046162 1.558375 12 C 3.551060 2.430197 3.603350 10.353218 1.548997 13 C 4.652165 3.361869 4.203293 11.780233 1.536037 14 C 3.034526 5.407031 6.926098 10.127916 2.553815 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509461 4.205400 4.389555 12.885798 2.574306 17 C 5.475738 3.644353 4.509944 12.167573 2.548410 18 C 1.379284 6.027045 7.802500 6.864833 4.411185 19 C 6.842338 5.099605 4.859976 14.184185 3.864219 20 C 6.815251 4.634754 4.967913 13.523807 3.842657 21 C 6.049057 2.199935 1.323606 12.300783 3.533920 22 C 2.314160 6.502311 7.984996 7.766153 4.791665 23 C 7.380633 5.253418 5.111337 14.449639 4.328432 24 C 2.458210 6.738661 8.669556 5.389340 5.515956 25 C 6.440659 1.321884 1.355362 11.802699 4.085028 26 C 3.736020 7.974255 9.821100 4.831787 6.818798 27 C 2.841325 6.461756 8.566168 4.832345 5.546834 28 C 4.873828 8.820950 10.747524 3.509326 7.912047 29 C 4.223922 7.475501 9.609631 3.509791 6.841006 30 C 5.069628 8.599510 10.651989 2.595179 7.922530 31 C 6.470770 9.730483 11.798603 1.159993 9.244012 32 H 3.327947 4.961069 5.978734 10.940127 2.140769 33 H 2.963637 2.720370 4.198930 9.367997 2.164683 34 H 3.990775 3.305019 3.917093 10.997442 2.197734 35 H 2.808371 5.334548 7.110476 9.347135 2.829927 36 H 4.068584 5.512329 6.830480 11.091608 2.771295 37 H 3.275030 6.411620 7.883651 10.194433 3.500352 38 H 3.769355 1.992636 4.082498 9.652583 1.934927 39 H 5.246925 3.540007 4.826450 11.463837 2.713404 40 H 7.577857 5.922426 5.387624 15.027213 4.725769 41 H 7.554732 5.218249 5.569386 13.929810 4.711392 42 H 6.374983 3.227743 2.152822 12.896823 3.924970 43 H 3.356717 7.350431 8.732390 7.730774 5.807822 44 H 7.161891 2.101101 2.150388 12.001380 4.923957 45 H 4.091003 8.430876 10.131160 5.633759 7.126031 46 H 2.472411 5.646669 7.817545 5.650009 4.744165 47 H 5.836493 9.801990 11.669120 3.492050 8.899938 48 H 4.856341 7.559999 9.748375 3.492512 7.153993 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838016 4.492071 17 C 3.567041 3.638493 1.394848 3.628273 4.912626 18 C 3.672783 4.411544 5.890143 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861073 5.831809 20 C 4.744612 4.798034 2.438513 4.689409 6.168574 21 C 4.829762 2.528396 3.456394 6.032851 5.414016 22 C 3.915461 4.551059 6.181980 4.770536 2.436318 23 C 5.075498 5.073333 2.792495 5.193698 6.529357 24 C 4.941010 5.523363 7.021051 5.352718 3.585949 25 C 5.612395 3.475148 4.082741 6.531265 6.171751 26 C 6.160046 6.702882 8.326528 6.588475 4.722504 27 C 5.225866 5.710034 7.008854 5.442172 4.126442 28 C 7.353916 7.816503 9.424268 7.674040 5.972482 29 C 6.587250 6.980395 8.277331 6.710049 5.511136 30 C 7.538296 7.938122 9.403703 7.727691 6.302803 31 C 8.919003 9.261747 10.705434 9.041693 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624529 34 H 2.746416 1.088995 2.863249 4.224678 3.072341 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780688 3.754841 39 H 3.754624 3.880246 2.130405 3.633755 4.938848 40 H 5.160706 5.067992 3.424296 5.641648 6.474509 41 H 5.625668 5.706041 3.422494 5.392157 7.024245 42 H 4.987943 2.864166 3.752783 6.272076 5.569086 43 H 4.950316 5.421678 7.181545 5.813786 3.495957 44 H 6.467530 4.458257 4.880719 7.254566 7.021154 45 H 6.338559 6.920617 8.607336 6.861655 4.845965 46 H 4.582876 5.062834 6.147754 4.727719 3.726423 47 H 8.289243 8.742247 10.415553 8.629904 6.866061 48 H 7.054417 7.379895 8.513120 7.064618 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796697 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146604 6.838987 4.231646 4.779696 22 C 6.655546 7.280629 1.367524 8.010965 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900532 7.769768 1.475712 9.254051 9.142609 25 C 4.684388 4.172361 7.311611 5.295857 4.835215 26 C 9.124103 9.134302 2.510020 10.489379 10.501548 27 C 8.073698 7.529186 2.484021 9.380169 8.907312 28 C 10.313385 10.123056 3.780481 11.671353 11.503167 29 C 9.392481 8.694719 3.763646 10.680731 10.061193 30 C 10.434964 9.928167 4.269690 11.759687 11.305403 31 C 11.782696 11.147543 5.704853 13.092402 12.514315 32 H 2.751626 3.851080 4.310075 3.981716 4.821303 33 H 4.138235 4.472326 3.619663 5.461279 5.724294 34 H 2.923689 4.160112 4.698723 4.202662 5.157699 35 H 4.564429 3.834091 4.110044 5.586311 4.990229 36 H 3.375773 3.006451 5.356516 4.162734 3.855262 37 H 4.557374 4.631748 4.321670 5.525827 5.585497 38 H 3.997464 2.872395 4.913057 5.045467 4.186750 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413434 4.633233 7.090497 4.059972 5.146715 43 H 7.572831 8.317698 2.212357 8.917988 9.575035 44 H 5.568861 4.711395 8.037542 6.063861 5.265447 45 H 9.262026 9.535381 2.740326 10.627910 10.875470 46 H 7.296740 6.558380 2.673252 8.561048 7.928150 47 H 11.252748 11.158064 4.654797 12.618371 12.535891 48 H 9.717810 8.765435 4.630817 10.952214 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793427 8.844268 0.000000 24 C 7.842915 2.537896 9.783397 0.000000 25 C 2.091282 7.716051 5.337622 8.015673 0.000000 26 C 8.968601 3.031574 11.090636 1.400532 9.218923 27 C 7.911780 3.763486 9.721584 1.400280 7.722724 28 C 9.999041 4.411666 12.189178 2.421699 10.037910 29 C 9.059553 4.946477 10.951931 2.422017 8.677958 30 C 10.040958 5.207936 12.127685 2.794162 9.793562 31 C 11.272948 6.619143 13.399380 4.229348 10.874135 32 H 4.832725 4.221107 4.846569 5.693976 5.970464 33 H 3.238960 3.841557 6.110555 4.617360 3.884533 34 H 2.644533 4.519187 5.146457 5.957268 4.136237 35 H 6.343417 4.880603 5.735330 4.918561 6.513547 36 H 6.019898 5.791773 4.337557 6.413330 6.495715 37 H 6.910560 4.657019 5.955677 5.393446 7.551915 38 H 3.704681 5.656243 5.087382 5.588687 3.184519 39 H 4.595929 7.261576 3.369160 7.389753 4.182958 40 H 4.722145 8.516180 2.161388 9.973688 6.026414 41 H 5.584136 9.420610 2.144251 9.811963 5.309042 42 H 1.080325 6.935555 4.875531 8.213544 3.150641 43 H 7.626830 1.079885 9.814517 2.942677 8.520635 44 H 3.135540 8.553147 5.900940 8.605748 1.080410 45 H 9.184298 2.744571 11.344296 2.162199 9.659390 46 H 7.221984 4.025505 8.807302 2.146580 6.913776 47 H 10.899190 5.074821 13.184701 3.404353 11.000462 48 H 9.326918 5.884770 11.093183 3.404988 8.707381 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149330 8.073743 7.527797 8.391041 33 H 5.757501 4.828228 6.832131 6.066818 6.965436 34 H 7.023436 6.362514 8.230698 7.672599 8.517344 35 H 6.212365 4.762268 7.163728 5.942834 7.048790 36 H 7.669809 6.423045 8.738871 7.661722 8.736517 37 H 6.492495 5.654660 7.606939 6.901286 7.786400 38 H 6.948172 5.177795 7.789836 6.254137 7.489419 39 H 8.782791 6.971160 9.663793 8.044028 9.336559 40 H 11.151002 10.207373 12.381708 11.535193 12.558738 41 H 11.193706 9.449233 12.122567 10.524492 11.819398 42 H 9.270895 8.448420 10.383524 9.653809 10.558141 43 H 2.929470 4.299333 4.257899 5.300033 5.282888 44 H 9.812751 8.162258 10.524457 8.998387 10.153238 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279819 3.311404 0.000000 34 H 9.881647 2.593496 1.778245 0.000000 35 H 8.298136 3.058454 4.283798 4.731119 0.000000 36 H 10.024217 2.492585 4.743927 4.530576 1.775881 37 H 9.105298 2.474359 4.898116 4.856639 1.774419 38 H 8.656427 4.034876 2.572678 3.479114 3.481534 39 H 10.486965 4.306998 4.508512 4.617252 3.520162 40 H 13.918165 4.511761 6.141407 4.678063 6.461826 41 H 12.964752 5.797303 6.571438 6.157510 5.546186 42 H 11.838370 4.756445 3.632056 2.540605 6.742309 43 H 6.622802 5.156435 4.671917 5.293433 5.938706 44 H 11.138638 6.907504 4.774803 5.187903 7.120410 45 H 4.583631 6.828210 6.012162 7.076321 6.644627 46 H 4.597356 5.589827 4.283234 5.827544 3.960711 47 H 2.675805 8.947584 7.746695 9.088714 8.163799 48 H 2.675812 8.059968 6.517577 8.175662 6.188148 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152548 4.691470 2.393581 0.000000 40 H 4.970548 6.179393 6.022938 4.948347 0.000000 41 H 4.520238 6.286869 4.733697 2.493945 4.298062 42 H 6.245964 7.042929 4.522057 5.254040 4.318843 43 H 6.830353 5.623632 6.644730 8.319406 9.355928 44 H 7.183436 8.308054 3.708365 4.557552 6.825340 45 H 7.949710 6.655148 7.500113 9.294509 11.201767 46 H 5.631574 5.100235 4.219228 5.944303 9.440558 47 H 9.706793 8.492889 8.836100 10.724630 13.291467 48 H 7.932147 7.349008 6.309536 8.009292 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041876 0.000000 43 H 10.463814 7.606608 0.000000 44 H 5.539630 4.166563 9.360715 0.000000 45 H 11.637220 9.364692 2.295276 10.334946 0.000000 46 H 8.426102 7.827879 4.765965 7.323232 4.294920 47 H 13.175586 11.237071 4.714674 11.497266 2.454835 48 H 10.460059 10.014747 6.315964 8.904600 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293604793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872435901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2760 1523. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2216. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 -0.000003518 -0.000002329 2 9 0.000000390 -0.000002263 -0.000000387 3 9 -0.000000313 0.000002003 0.000000470 4 8 -0.000000246 0.000001650 0.000000631 5 7 0.000000211 -0.000000915 0.000003181 6 7 0.000000108 -0.000000420 -0.000001580 7 7 0.000000037 0.000000568 0.000003969 8 7 0.000000382 -0.000000786 0.000005709 9 7 -0.000000377 0.000001929 -0.000000543 10 6 0.000000017 0.000000151 0.000000152 11 6 0.000000044 -0.000000378 -0.000001759 12 6 0.000000294 -0.000001349 0.000001499 13 6 -0.000000084 0.000000705 0.000000203 14 6 -0.000000260 0.000001131 -0.000003089 15 6 0.000000150 -0.000001211 -0.000001805 16 6 0.000000048 -0.000000589 0.000000092 17 6 -0.000000465 0.000002401 0.000000515 18 6 0.000000253 -0.000001505 -0.000001837 19 6 0.000000019 -0.000000149 0.000000018 20 6 -0.000000503 0.000002853 0.000000701 21 6 0.000000252 -0.000001495 0.000004221 22 6 0.000000536 -0.000003216 -0.000002190 23 6 -0.000000251 0.000001605 0.000000327 24 6 0.000000090 -0.000000813 -0.000001536 25 6 -0.000000063 0.000000521 0.000005688 26 6 0.000000223 -0.000001759 -0.000002042 27 6 -0.000000176 0.000000877 -0.000000812 28 6 0.000000117 -0.000001104 -0.000001674 29 6 -0.000000368 0.000001581 -0.000000578 30 6 -0.000000152 0.000000626 -0.000001055 31 6 -0.000000132 0.000001369 -0.000000827 32 1 0.000000181 -0.000001378 -0.000002152 33 1 0.000000304 -0.000001476 0.000001618 34 1 0.000000445 -0.000002577 0.000001109 35 1 -0.000000430 0.000002175 -0.000002716 36 1 -0.000000372 0.000001741 -0.000003042 37 1 -0.000000218 0.000000708 -0.000004430 38 1 -0.000000294 0.000001828 0.000001920 39 1 -0.000000567 0.000003359 0.000000789 40 1 0.000000201 -0.000001159 -0.000000182 41 1 -0.000000705 0.000004204 0.000000960 42 1 0.000000582 -0.000002841 0.000003764 43 1 0.000000720 -0.000004354 -0.000002308 44 1 -0.000000137 0.000001607 0.000006560 45 1 0.000000485 -0.000003059 -0.000002611 46 1 -0.000000277 0.000001631 -0.000000459 47 1 0.000000294 -0.000001820 -0.000002135 48 1 -0.000000500 0.000002912 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001807 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 0.000000039 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= -1.77D-11 DEPred=-3.81D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00315 0.00373 0.00504 0.00602 Eigenvalues --- 0.00842 0.00928 0.01179 0.01401 0.01497 Eigenvalues --- 0.01717 0.01863 0.01946 0.02096 0.02101 Eigenvalues --- 0.02148 0.02159 0.02172 0.02195 0.02204 Eigenvalues --- 0.02214 0.02215 0.02225 0.02230 0.02251 Eigenvalues --- 0.02264 0.02277 0.02288 0.02318 0.02471 Eigenvalues --- 0.02513 0.02691 0.02766 0.03184 0.03918 Eigenvalues --- 0.04946 0.05149 0.05300 0.05568 0.05612 Eigenvalues --- 0.05691 0.05996 0.06425 0.06540 0.06941 Eigenvalues --- 0.07650 0.08347 0.08459 0.09319 0.12362 Eigenvalues --- 0.14695 0.15273 0.15655 0.15938 0.15982 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16031 0.16084 0.16147 0.16411 0.17090 Eigenvalues --- 0.17585 0.19466 0.19929 0.21975 0.22246 Eigenvalues --- 0.22822 0.23002 0.23376 0.23929 0.24065 Eigenvalues --- 0.24235 0.24766 0.24825 0.24996 0.25105 Eigenvalues --- 0.25424 0.25843 0.25927 0.26579 0.27317 Eigenvalues --- 0.28389 0.29032 0.29606 0.30531 0.31938 Eigenvalues --- 0.32542 0.32714 0.33428 0.34515 0.34531 Eigenvalues --- 0.34590 0.34621 0.34698 0.34885 0.35072 Eigenvalues --- 0.35438 0.35489 0.35545 0.35578 0.35657 Eigenvalues --- 0.35739 0.35779 0.36020 0.36067 0.36244 Eigenvalues --- 0.36343 0.40420 0.41396 0.42048 0.42650 Eigenvalues --- 0.43007 0.43569 0.44364 0.45842 0.46315 Eigenvalues --- 0.46528 0.46823 0.47491 0.47738 0.47873 Eigenvalues --- 0.47994 0.49065 0.49899 0.50204 0.51993 Eigenvalues --- 0.52558 0.53643 0.54951 0.56425 0.61085 Eigenvalues --- 0.64802 0.65137 1.28855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.87048808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78420864D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 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-0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.361376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763174 -1.701344 2.596182 2 9 0 -3.549684 -0.999783 1.766537 3 9 0 -6.991869 -0.956854 -1.398956 4 8 0 -0.814835 0.236472 -1.265663 5 7 0 -2.119171 2.019122 0.700675 6 7 0 1.555769 -1.052699 0.249858 7 7 0 -1.848935 2.725752 -0.421604 8 7 0 -3.658740 3.572153 0.623529 9 7 0 8.633144 0.990348 -1.670455 10 6 0 -1.514147 -0.222375 -0.134599 11 6 0 -0.878719 -1.580865 0.288804 12 6 0 -1.367166 0.817510 1.004009 13 6 0 -2.998763 -0.433023 -0.467694 14 6 0 -0.818950 -2.561862 -0.886580 15 6 0 0.489495 -1.408416 0.897805 16 6 0 -3.943044 -0.806069 0.487348 17 6 0 -3.470918 -0.247509 -1.767022 18 6 0 2.659018 -0.984281 1.074833 19 6 0 -5.286140 -0.988379 0.208177 20 6 0 -4.810079 -0.419810 -2.100271 21 6 0 -3.203752 2.529763 1.300538 22 6 0 2.417576 -1.300398 2.383228 23 6 0 -5.695404 -0.787341 -1.100637 24 6 0 3.954068 -0.573988 0.498437 25 6 0 -2.799266 3.644582 -0.421969 26 6 0 5.152253 -0.726562 1.207354 27 6 0 3.990502 -0.017032 -0.785797 28 6 0 6.357682 -0.323855 0.655597 29 6 0 5.190534 0.387176 -1.349124 30 6 0 6.379744 0.236137 -0.627236 31 6 0 7.625942 0.652964 -1.204300 32 1 0 -1.530213 -1.997651 1.061657 33 1 0 -0.313012 1.081595 1.107492 34 1 0 -1.735176 0.429372 1.952602 35 1 0 -0.160317 -2.178872 -1.666838 36 1 0 -1.815101 -2.714644 -1.308521 37 1 0 -0.436401 -3.527082 -0.546716 38 1 0 -1.012717 1.183278 -1.366121 39 1 0 -2.758112 0.033292 -2.532461 40 1 0 -5.983043 -1.274823 0.985321 41 1 0 -5.163986 -0.273365 -3.113405 42 1 0 -3.613085 2.120651 2.212775 43 1 0 3.102488 -1.307224 3.218093 44 1 0 -2.866906 4.390548 -1.200586 45 1 0 5.152764 -1.174183 2.194904 46 1 0 3.064218 0.097096 -1.336124 47 1 0 7.280687 -0.446777 1.210508 48 1 0 5.210194 0.820068 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755346 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073729 3.506596 6.083426 2.957300 0.000000 6 N 2.560114 5.326234 8.705739 3.094920 4.810874 7 N 5.960647 4.643287 6.400514 2.824591 1.353463 8 N 7.159221 4.713911 5.975960 4.773218 2.188179 9 N 9.348039 12.813853 15.748218 9.486648 11.058613 10 C 3.851065 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107315 6.372482 2.392313 3.829917 12 C 3.663057 2.940644 6.368666 2.407091 1.449619 13 C 5.014792 2.369920 4.133587 2.419612 2.855133 14 C 3.920871 4.115340 6.398712 2.823897 5.019499 15 C 1.745048 4.151704 7.838995 3.014553 4.311846 16 C 5.234232 1.352251 3.588344 3.734385 3.369529 17 C 6.251297 3.613608 3.610504 2.745975 3.613083 18 C 2.534346 6.247134 9.962932 4.363006 5.656105 19 C 6.542560 2.333216 2.343797 4.864672 4.395146 20 C 7.400010 4.108183 2.353820 4.133915 4.586357 21 C 5.942849 3.576943 5.813226 4.189451 1.340487 22 C 1.715562 6.006569 10.146950 5.111248 5.867902 23 C 7.497673 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622052 11.115765 5.148916 6.606766 25 C 7.097826 5.188719 6.301241 4.032988 2.089253 26 C 4.705642 8.724164 12.422786 6.530650 7.789038 27 C 4.968937 8.020886 11.039552 4.835887 6.609359 28 C 6.079628 9.992346 13.521553 7.446490 8.794806 29 C 6.287199 9.382026 12.256421 6.007840 7.765096 30 C 6.759446 10.288400 13.446889 7.222849 8.784870 31 C 8.190483 11.681270 14.707475 8.451269 10.023101 32 H 2.775281 2.360267 6.080096 3.304465 4.075738 33 H 3.334535 3.904167 7.419211 2.568642 2.075251 34 H 3.346027 2.317228 6.386501 3.352830 2.059631 35 H 4.387962 4.966500 6.945156 2.534408 5.202441 36 H 4.787586 3.924985 5.467809 3.116321 5.151492 37 H 3.827546 4.629353 7.092711 3.850251 5.928581 38 H 5.212934 4.584267 6.350709 0.972466 2.488880 39 H 6.458436 4.491683 4.493320 2.328602 3.847718 40 H 6.948973 2.570444 2.608374 5.836207 5.085332 41 H 8.352827 5.191097 2.597624 4.752809 5.391994 42 H 5.822910 3.152818 5.825103 4.845603 2.128035 43 H 2.452447 6.815639 11.105673 6.150812 6.683390 44 H 8.043884 6.190774 6.756433 4.633743 3.130106 45 H 4.439305 8.714730 12.667091 7.041144 8.081520 46 H 4.898186 7.387378 10.111363 3.882196 5.891542 47 H 6.780266 10.858726 14.518104 8.493276 9.731286 48 H 7.108247 9.845510 12.366838 6.148318 8.026216 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979970 2.254793 0.000000 9 N 7.612548 10.697909 12.767870 0.000000 10 C 3.203378 2.980924 4.424079 10.334267 0.000000 11 C 2.491427 4.471347 5.864652 10.046162 1.558375 12 C 3.551053 2.430197 3.603350 10.353204 1.548997 13 C 4.652165 3.361858 4.203305 11.780233 1.536037 14 C 3.034526 5.407026 6.926108 10.127918 2.553816 15 C 1.297424 4.929547 6.487615 8.869557 2.546985 16 C 5.509462 4.205382 4.389556 12.885796 2.574307 17 C 5.475739 3.644346 4.509970 12.167578 2.548410 18 C 1.379284 6.027048 7.802489 6.864834 4.411183 19 C 6.842339 5.099585 4.859979 14.184185 3.864219 20 C 6.815253 4.634744 4.967941 13.523814 3.842657 21 C 6.049050 2.199935 1.323605 12.300761 3.533928 22 C 2.314160 6.502314 7.984980 7.766154 4.791662 23 C 7.380634 5.253402 5.111353 14.449642 4.328432 24 C 2.458210 6.738665 8.669543 5.389341 5.515954 25 C 6.440662 1.321884 1.355362 11.802698 4.085029 26 C 3.736022 7.974247 9.821069 4.831787 6.818793 27 C 2.841322 6.461774 8.566175 4.832345 5.546835 28 C 4.873829 8.820943 10.747493 3.509326 7.912041 29 C 4.223920 7.475518 9.609635 3.509791 6.841007 30 C 5.069628 8.599513 10.651975 2.595179 7.922527 31 C 6.470770 9.730486 11.798588 1.159993 9.244009 32 H 3.327947 4.961066 5.978737 10.940128 2.140769 33 H 2.963628 2.720375 4.198927 9.367979 2.164682 34 H 3.990763 3.305020 3.917091 10.997422 2.197734 35 H 2.808370 5.334546 7.110488 9.347135 2.829929 36 H 4.068583 5.512320 6.830493 11.091609 2.771295 37 H 3.275033 6.411617 7.883659 10.194440 3.500352 38 H 3.769364 1.992636 4.082507 9.652589 1.934926 39 H 5.246927 3.540008 4.826483 11.463845 2.713404 40 H 7.577858 5.922405 5.387620 15.027211 4.725770 41 H 7.554734 5.218243 5.569421 13.929819 4.711392 42 H 6.374970 3.227743 2.152822 12.896790 3.924981 43 H 3.356717 7.350434 8.732370 7.730776 5.807819 44 H 7.161898 2.101101 2.150388 12.001387 4.923956 45 H 4.091007 8.430860 10.131117 5.633759 7.126024 46 H 2.472405 5.646703 7.817572 5.650010 4.744171 47 H 5.836496 9.801976 11.669079 3.492050 8.899931 48 H 4.856338 7.560026 9.748392 3.492513 7.153996 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075550 0.000000 15 C 1.507525 2.900554 3.870908 2.495294 0.000000 16 C 3.166988 3.088381 1.393891 3.838027 4.492071 17 C 3.567037 3.638496 1.394848 3.628270 4.912625 18 C 3.672784 4.411534 5.890142 4.293269 2.217670 19 C 4.447798 4.387818 2.448942 4.861084 5.831808 20 C 4.744609 4.798038 2.438513 4.689408 6.168573 21 C 4.829767 2.528396 3.456410 6.032861 5.414012 22 C 3.915461 4.551049 6.181976 4.770538 2.436318 23 C 5.075498 5.073335 2.792495 5.193703 6.529355 24 C 4.941010 5.523351 7.021050 5.352720 3.585949 25 C 5.612396 3.475148 4.082738 6.531268 6.171753 26 C 6.160048 6.702860 8.326525 6.588486 4.722505 27 C 5.225864 5.710032 7.008856 5.442163 4.126440 28 C 7.353918 7.816481 9.424265 7.674049 5.972483 29 C 6.587247 6.980391 8.277333 6.710042 5.511134 30 C 7.538296 7.938108 9.403703 7.727693 6.302803 31 C 8.919002 9.261733 10.705434 9.041695 7.719909 32 H 1.093370 2.820468 2.635074 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184145 2.624527 34 H 2.746415 1.088995 2.863252 4.224678 3.072332 35 H 2.167545 4.191446 3.541569 1.090542 2.755586 36 H 2.171109 4.245534 2.704411 1.092563 3.447502 37 H 2.163677 4.706012 4.018102 1.092474 2.726292 38 H 3.224472 2.424240 2.713666 3.780685 3.754848 39 H 3.754618 3.880251 2.130405 3.633745 4.938846 40 H 5.160710 5.067991 3.424296 5.641661 6.474508 41 H 5.625664 5.706045 3.422494 5.392153 7.024243 42 H 4.987950 2.864165 3.752806 6.272091 5.569077 43 H 4.950316 5.421667 7.181541 5.813788 3.495956 44 H 6.467530 4.458258 4.880713 7.254566 7.021158 45 H 6.338564 6.920589 8.607331 6.861673 4.845968 46 H 4.582870 5.062844 6.147759 4.727700 3.726420 47 H 8.289246 8.742221 10.415549 8.629918 6.866063 48 H 7.054413 7.379898 8.513125 7.064605 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796698 0.000000 19 C 1.383865 2.783043 7.992287 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512208 4.146631 6.838971 4.231656 4.779725 22 C 6.655539 7.280626 1.367524 8.010958 8.550801 23 C 2.364913 2.384077 8.635266 1.385968 1.384972 24 C 7.900529 7.769770 1.475712 9.254049 9.142611 25 C 4.684375 4.172368 7.311611 5.295843 4.835219 26 C 9.124098 9.134303 2.510020 10.489374 10.501549 27 C 8.073699 7.529191 2.484021 9.380170 8.907317 28 C 10.313379 10.123058 3.780481 11.671349 11.503169 29 C 9.392481 8.694724 3.763646 10.680733 10.061198 30 C 10.434962 9.928171 4.269690 11.759686 11.305407 31 C 11.782694 11.147547 5.704853 13.092401 12.514321 32 H 2.751627 3.851073 4.310075 3.981715 4.821296 33 H 4.138234 4.472328 3.619652 5.461278 5.724296 34 H 2.923691 4.160117 4.698706 4.202664 5.157705 35 H 4.564441 3.834094 4.110044 5.586324 4.990235 36 H 3.375788 3.006445 5.356517 4.162749 3.855259 37 H 4.557383 4.631743 4.321675 5.525835 5.585493 38 H 3.997457 2.872391 4.913066 5.045459 4.186744 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647407 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413453 4.633269 7.090472 4.059999 5.146756 43 H 7.572823 8.317695 2.212357 8.917979 9.575031 44 H 5.568844 4.711396 8.037547 6.063841 5.265444 45 H 9.262018 9.535381 2.740327 10.627904 10.875470 46 H 7.296745 6.558387 2.673252 8.561052 7.928157 47 H 11.252741 11.158065 4.654797 12.618366 12.535893 48 H 9.717813 8.765442 4.630817 10.952218 10.099604 21 22 23 24 25 21 C 0.000000 22 C 6.887792 0.000000 23 C 4.793449 8.844263 0.000000 24 C 7.842897 2.537896 9.783398 0.000000 25 C 2.091282 7.716048 5.337616 8.015672 0.000000 26 C 8.968565 3.031572 11.090635 1.400532 9.218907 27 C 7.911779 3.763488 9.721588 1.400280 7.722742 28 C 9.999005 4.411665 12.189178 2.421699 10.037895 29 C 9.059549 4.946479 10.951935 2.422017 8.677973 30 C 10.040937 5.207937 12.127688 2.794162 9.793562 31 C 11.272926 6.619143 13.399383 4.229348 10.874134 32 H 4.832729 4.221107 4.846564 5.693976 5.970463 33 H 3.238956 3.841550 6.110556 4.617345 3.884534 34 H 2.644531 4.519169 5.146462 5.957250 4.136236 35 H 6.343427 4.880603 5.735340 4.918561 6.513553 36 H 6.019913 5.791775 4.337564 6.413332 6.495715 37 H 6.910568 4.657024 5.955680 5.393452 7.551917 38 H 3.704690 5.656251 5.087374 5.588696 3.184524 39 H 4.595960 7.261575 3.369160 7.389757 4.182975 40 H 4.722149 8.516172 2.161388 9.973685 6.026395 41 H 5.584169 9.420608 2.144251 9.811967 5.309052 42 H 1.080325 6.935525 4.875569 8.213516 3.150641 43 H 7.626805 1.079885 9.814511 2.942678 8.520630 44 H 3.135540 8.553148 5.900926 8.605754 1.080410 45 H 9.184251 2.744567 11.344293 2.162199 9.659363 46 H 7.222002 4.025509 8.807308 2.146579 6.913811 47 H 10.899145 5.074819 13.184700 3.404353 11.000439 48 H 9.326926 5.884773 11.093189 3.404988 8.707409 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757476 4.828225 6.832105 6.066811 6.965419 34 H 7.023408 6.362506 8.230670 7.672590 8.517325 35 H 6.212374 4.762257 7.163736 5.942824 7.048790 36 H 7.669819 6.423035 8.738880 7.661714 8.736518 37 H 6.492513 5.654651 7.606956 6.901280 7.786406 38 H 6.948174 5.177811 7.789838 6.254150 7.489426 39 H 8.782794 6.971167 9.663797 8.044035 9.336565 40 H 11.150996 10.207374 12.381702 11.535194 12.558735 41 H 11.193709 9.449239 12.122572 10.524499 11.819404 42 H 9.270849 8.448411 10.383478 9.653796 10.558110 43 H 2.929467 4.299337 4.257897 5.300037 5.282889 44 H 9.812742 8.162283 10.524450 8.998411 10.153246 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279801 3.311409 0.000000 34 H 9.881627 2.593498 1.778245 0.000000 35 H 8.298137 3.058454 4.283792 4.731117 0.000000 36 H 10.024218 2.492586 4.743925 4.530579 1.775881 37 H 9.105304 2.474358 4.898115 4.856638 1.774419 38 H 8.656434 4.034875 2.572681 3.479116 3.481533 39 H 10.486972 4.306989 4.508515 4.617258 3.520158 40 H 13.918163 4.511763 6.141407 4.678065 6.461841 41 H 12.964760 5.797294 6.571440 6.157516 5.546189 42 H 11.838338 4.756452 3.632047 2.540602 6.742322 43 H 6.622804 5.156435 4.671910 5.293414 5.938706 44 H 11.138645 6.907502 4.774805 5.187902 7.120415 45 H 4.583630 6.828215 6.012130 7.076285 6.644644 46 H 4.597356 5.589823 4.283245 5.827548 3.960686 47 H 2.675805 8.947587 7.746664 9.088681 8.163812 48 H 2.675812 8.059965 6.517577 8.175659 6.188132 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980068 4.815709 0.000000 39 H 3.152531 4.691459 2.393579 0.000000 40 H 4.970567 6.179405 6.022930 4.948347 0.000000 41 H 4.520230 6.286861 4.733692 2.493945 4.298062 42 H 6.245987 7.042940 4.522066 5.254075 4.318864 43 H 6.830355 5.623637 6.644738 8.319405 9.355918 44 H 7.183433 8.308054 3.708369 4.557566 6.825315 45 H 7.949727 6.655177 7.500112 9.294512 11.201759 46 H 5.631555 5.100212 4.219253 5.944311 9.440562 47 H 9.706807 8.492912 8.836100 10.724634 13.291460 48 H 7.932132 7.348993 6.309554 8.009301 11.863962 41 42 43 44 45 41 H 0.000000 42 H 6.041920 0.000000 43 H 10.463811 7.606571 0.000000 44 H 5.539633 4.166563 9.360716 0.000000 45 H 11.637222 9.364633 2.295266 10.334926 0.000000 46 H 8.426109 7.827889 4.765971 7.323274 4.294920 47 H 13.175590 11.237015 4.714670 11.497249 2.454834 48 H 10.460068 10.014747 6.315969 8.904637 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627181 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295038034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873869339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1350 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2062 123. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000579 -0.000003382 -0.000002319 2 9 0.000000360 -0.000002280 -0.000000389 3 9 -0.000000511 0.000001993 0.000000396 4 8 -0.000000346 0.000001705 0.000000532 5 7 0.000000064 -0.000000737 0.000003416 6 7 -0.000000107 -0.000000401 -0.000001625 7 7 -0.000000053 0.000000541 0.000004617 8 7 -0.000000022 -0.000000701 0.000005513 9 7 -0.000000366 0.000001902 -0.000000583 10 6 -0.000000171 0.000000192 0.000000333 11 6 0.000000033 -0.000000389 -0.000001765 12 6 0.000000190 -0.000001144 0.000001428 13 6 -0.000000246 0.000000550 0.000000289 14 6 -0.000000300 0.000001181 -0.000003038 15 6 0.000000221 -0.000001246 -0.000001904 16 6 0.000000391 -0.000000471 -0.000000316 17 6 -0.000000298 0.000002413 0.000000744 18 6 0.000000252 -0.000001496 -0.000001653 19 6 -0.000000097 -0.000000199 -0.000000048 20 6 -0.000000429 0.000002902 0.000000581 21 6 0.000000814 -0.000002228 0.000004092 22 6 0.000000526 -0.000003321 -0.000002118 23 6 -0.000000128 0.000001513 0.000000653 24 6 0.000000115 -0.000000820 -0.000001587 25 6 0.000000218 0.000000784 0.000005293 26 6 0.000000345 -0.000001776 -0.000002053 27 6 -0.000000166 0.000000961 -0.000000826 28 6 0.000000152 -0.000001076 -0.000002008 29 6 -0.000000139 0.000001654 -0.000000451 30 6 -0.000000094 0.000000595 -0.000001010 31 6 -0.000000366 0.000001323 -0.000000695 32 1 0.000000237 -0.000001428 -0.000002155 33 1 0.000000267 -0.000001506 0.000001618 34 1 0.000000490 -0.000002523 0.000001023 35 1 -0.000000450 0.000002156 -0.000002709 36 1 -0.000000372 0.000001736 -0.000003050 37 1 -0.000000203 0.000000678 -0.000004442 38 1 -0.000000190 0.000001773 0.000001883 39 1 -0.000000577 0.000003423 0.000000823 40 1 0.000000223 -0.000001186 -0.000000174 41 1 -0.000000743 0.000004234 0.000000924 42 1 0.000000490 -0.000002840 0.000003717 43 1 0.000000716 -0.000004376 -0.000002342 44 1 -0.000000175 0.000001700 0.000006557 45 1 0.000000478 -0.000003154 -0.000002606 46 1 -0.000000331 0.000001719 -0.000000437 47 1 0.000000250 -0.000001909 -0.000002174 48 1 -0.000000531 0.000002965 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000154 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= 3.50D-11 DEPred=-9.36D-12 R=-3.74D+00 Trust test=-3.74D+00 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00328 0.00349 0.00535 0.00603 Eigenvalues --- 0.00837 0.00953 0.01146 0.01437 0.01500 Eigenvalues --- 0.01710 0.01853 0.01956 0.02101 0.02103 Eigenvalues --- 0.02149 0.02159 0.02177 0.02197 0.02204 Eigenvalues --- 0.02212 0.02215 0.02221 0.02235 0.02251 Eigenvalues --- 0.02264 0.02277 0.02288 0.02317 0.02474 Eigenvalues --- 0.02514 0.02694 0.02866 0.03351 0.03906 Eigenvalues --- 0.04942 0.05162 0.05354 0.05575 0.05612 Eigenvalues --- 0.05694 0.06027 0.06471 0.06577 0.06992 Eigenvalues --- 0.07626 0.08368 0.08415 0.09324 0.12404 Eigenvalues --- 0.14674 0.15124 0.15455 0.15936 0.15967 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16032 0.16083 0.16143 0.16417 0.17085 Eigenvalues --- 0.17618 0.19497 0.20379 0.21963 0.22224 Eigenvalues --- 0.22805 0.23056 0.23208 0.23816 0.23981 Eigenvalues --- 0.24241 0.24708 0.24792 0.24995 0.25190 Eigenvalues --- 0.25454 0.25840 0.25985 0.26481 0.27414 Eigenvalues --- 0.28377 0.29172 0.29623 0.30291 0.31909 Eigenvalues --- 0.32527 0.32806 0.33680 0.34503 0.34523 Eigenvalues --- 0.34573 0.34657 0.34738 0.34875 0.35059 Eigenvalues --- 0.35402 0.35489 0.35536 0.35582 0.35657 Eigenvalues --- 0.35736 0.35774 0.36007 0.36060 0.36226 Eigenvalues --- 0.36484 0.40240 0.41407 0.42042 0.42628 Eigenvalues --- 0.43102 0.43531 0.44218 0.45897 0.46285 Eigenvalues --- 0.46528 0.46834 0.47443 0.47723 0.47845 Eigenvalues --- 0.48018 0.49100 0.49884 0.50245 0.51883 Eigenvalues --- 0.52541 0.53626 0.54998 0.56380 0.61065 Eigenvalues --- 0.64651 0.65707 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.55378249D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12348 0.87652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55767 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 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D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.408913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701343 2.596186 2 9 0 -3.549683 -0.999786 1.766539 3 9 0 -6.991869 -0.956860 -1.398953 4 8 0 -0.814835 0.236468 -1.265663 5 7 0 -2.119171 2.019125 0.700667 6 7 0 1.555768 -1.052696 0.249861 7 7 0 -1.848927 2.725753 -0.421611 8 7 0 -3.658739 3.572155 0.623507 9 7 0 8.633142 0.990354 -1.670455 10 6 0 -1.514147 -0.222376 -0.134597 11 6 0 -0.878719 -1.580864 0.288810 12 6 0 -1.367168 0.817513 1.004008 13 6 0 -2.998764 -0.433026 -0.467692 14 6 0 -0.818951 -2.561865 -0.886570 15 6 0 0.489496 -1.408413 0.897810 16 6 0 -3.943043 -0.806072 0.487350 17 6 0 -3.470919 -0.247512 -1.767020 18 6 0 2.659019 -0.984281 1.074835 19 6 0 -5.286140 -0.988383 0.208180 20 6 0 -4.810080 -0.419814 -2.100268 21 6 0 -3.203756 2.529767 1.300521 22 6 0 2.417579 -1.300400 2.383230 23 6 0 -5.695404 -0.787346 -1.100634 24 6 0 3.954068 -0.573987 0.498438 25 6 0 -2.799258 3.644583 -0.421985 26 6 0 5.152257 -0.726591 1.207341 27 6 0 3.990496 -0.016999 -0.785782 28 6 0 6.357686 -0.323883 0.655583 29 6 0 5.190528 0.387211 -1.349109 30 6 0 6.379742 0.236141 -0.627235 31 6 0 7.625940 0.652969 -1.204300 32 1 0 -1.530212 -1.997648 1.061666 33 1 0 -0.313014 1.081597 1.107492 34 1 0 -1.735181 0.429379 1.952601 35 1 0 -0.160321 -2.178878 -1.666831 36 1 0 -1.815104 -2.714651 -1.308508 37 1 0 -0.436400 -3.527084 -0.546704 38 1 0 -1.012713 1.183274 -1.366122 39 1 0 -2.758114 0.033291 -2.532459 40 1 0 -5.983042 -1.274828 0.985325 41 1 0 -5.163987 -0.273369 -3.113402 42 1 0 -3.613096 2.120656 2.212756 43 1 0 3.102493 -1.307226 3.218094 44 1 0 -2.866892 4.390548 -1.200604 45 1 0 5.152772 -1.174239 2.194879 46 1 0 3.064209 0.097153 -1.336099 47 1 0 7.280694 -0.446830 1.210483 48 1 0 5.210184 0.820128 -2.342787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755349 4.676626 0.000000 4 O 4.599903 4.266376 6.292658 0.000000 5 N 5.073737 3.506604 6.083427 2.957298 0.000000 6 N 2.560114 5.326232 8.705738 3.094918 4.810872 7 N 5.960651 4.643297 6.400523 2.824590 1.353463 8 N 7.159231 4.713922 5.975959 4.773213 2.188179 9 N 9.348038 12.813852 15.748217 9.486647 11.058608 10 C 3.851068 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107311 6.372482 2.392313 3.829917 12 C 3.663064 2.940647 6.368665 2.407091 1.449619 13 C 5.014795 2.369919 4.133587 2.419612 2.855133 14 C 3.920869 4.115334 6.398711 2.823897 5.019498 15 C 1.745048 4.151702 7.838995 3.014552 4.311847 16 C 5.234234 1.352251 3.588345 3.734384 3.369533 17 C 6.251301 3.613608 3.610504 2.745975 3.613079 18 C 2.534346 6.247134 9.962933 4.363006 5.656107 19 C 6.542562 2.333216 2.343797 4.864672 4.395150 20 C 7.400012 4.108183 2.353820 4.133914 4.586355 21 C 5.942861 3.576951 5.813220 4.189447 1.340487 22 C 1.715562 6.006570 10.146952 5.111250 5.867909 23 C 7.497675 3.587469 1.341101 4.989527 4.889827 24 C 3.981616 7.622051 11.115765 5.148915 6.606766 25 C 7.097832 5.188731 6.301249 4.032985 2.089253 26 C 4.705642 8.724168 12.422786 6.530653 7.789053 27 C 4.968935 8.020880 11.039551 4.835881 6.609339 28 C 6.079628 9.992348 13.521553 7.446492 8.794818 29 C 6.287198 9.382021 12.256420 6.007835 7.765077 30 C 6.759445 10.288399 13.446888 7.222848 8.784867 31 C 8.190483 11.681268 14.707474 8.451268 10.023097 32 H 2.775280 2.360262 6.080097 3.304465 4.075740 33 H 3.334540 3.904167 7.419210 2.568644 2.075251 34 H 3.346038 2.317228 6.386497 3.352830 2.059631 35 H 4.387961 4.966494 6.945152 2.534407 5.202439 36 H 4.787584 3.924977 5.467807 3.116323 5.151492 37 H 3.827541 4.629347 7.092711 3.850251 5.928582 38 H 5.212934 4.584270 6.350714 0.972466 2.488877 39 H 6.458439 4.491683 4.493320 2.328601 3.847712 40 H 6.948974 2.570443 2.608375 5.836207 5.085337 41 H 8.352830 5.191097 2.597624 4.752809 5.391990 42 H 5.822926 3.152823 5.825089 4.845599 2.128035 43 H 2.452448 6.815642 11.105676 6.150815 6.683399 44 H 8.043889 6.190787 6.756445 4.633741 3.130106 45 H 4.439306 8.714736 12.667091 7.041149 8.081546 46 H 4.898184 7.387368 10.111361 3.882185 5.891504 47 H 6.780267 10.858731 14.518105 8.493279 9.731306 48 H 7.108245 9.845502 12.366835 6.148310 8.026185 6 7 8 9 10 6 N 0.000000 7 N 5.130253 0.000000 8 N 6.979967 2.254792 0.000000 9 N 7.612548 10.697896 12.767861 0.000000 10 C 3.203377 2.980925 4.424077 10.334266 0.000000 11 C 2.491427 4.471347 5.864652 10.046162 1.558375 12 C 3.551053 2.430197 3.603350 10.353203 1.548997 13 C 4.652164 3.361864 4.203303 11.780232 1.536037 14 C 3.034528 5.407027 6.926105 10.127922 2.553815 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509460 4.205392 4.389561 12.885794 2.574307 17 C 5.475739 3.644349 4.509961 12.167577 2.548410 18 C 1.379284 6.027045 7.802491 6.864833 4.411184 19 C 6.842337 5.099596 4.859984 14.184184 3.864219 20 C 6.815253 4.634749 4.967932 13.523813 3.842657 21 C 6.049049 2.199935 1.323606 12.300758 3.533925 22 C 2.314160 6.502315 7.984989 7.766153 4.791665 23 C 7.380633 5.253410 5.111352 14.449641 4.328432 24 C 2.458210 6.738659 8.669543 5.389340 5.515954 25 C 6.440656 1.321884 1.355362 11.802684 4.085030 26 C 3.736020 7.974255 9.821086 4.831787 6.818796 27 C 2.841325 6.461747 8.566150 4.832345 5.546830 28 C 4.873827 8.820948 10.747507 3.509326 7.912044 29 C 4.223922 7.475490 9.609610 3.509791 6.841002 30 C 5.069628 8.599502 10.651969 2.595179 7.922526 31 C 6.470770 9.730474 11.798580 1.159993 9.244008 32 H 3.327948 4.961068 5.978738 10.940128 2.140769 33 H 2.963628 2.720373 4.198928 9.367979 2.164683 34 H 3.990766 3.305019 3.917092 10.997424 2.197734 35 H 2.808373 5.334544 7.110482 9.347140 2.829927 36 H 4.068585 5.512324 6.830491 11.091613 2.771295 37 H 3.275033 6.411617 7.883657 10.194442 3.500352 38 H 3.769358 1.992635 4.082503 9.652582 1.934927 39 H 5.246927 3.540007 4.826469 11.463844 2.713404 40 H 7.577856 5.922416 5.387629 15.027210 4.725769 41 H 7.554734 5.218246 5.569409 13.929819 4.711392 42 H 6.374973 3.227743 2.152822 12.896792 3.924977 43 H 3.356716 7.350437 8.732382 7.730773 5.807822 44 H 7.161891 2.101101 2.150388 12.001369 4.923957 45 H 4.091003 8.430880 10.131149 5.633759 7.126031 46 H 2.472411 5.646657 7.817527 5.650010 4.744160 47 H 5.836493 9.801989 11.669104 3.492050 8.899936 48 H 4.856341 7.559985 9.748351 3.492513 7.153988 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075549 0.000000 15 C 1.507525 2.900556 3.870908 2.495294 0.000000 16 C 3.166986 3.088381 1.393891 3.838022 4.492070 17 C 3.567039 3.638494 1.394848 3.628272 4.912626 18 C 3.672784 4.411537 5.890142 4.293269 2.217670 19 C 4.447796 4.387818 2.448942 4.861080 5.831808 20 C 4.744611 4.798036 2.438513 4.689409 6.168573 21 C 4.829766 2.528396 3.456405 6.032858 5.414014 22 C 3.915461 4.551056 6.181978 4.770536 2.436318 23 C 5.075498 5.073334 2.792495 5.193701 6.529355 24 C 4.941010 5.523353 7.021050 5.352721 3.585949 25 C 5.612396 3.475148 4.082742 6.531267 6.171752 26 C 6.160045 6.702873 8.326527 6.588477 4.722503 27 C 5.225867 5.710020 7.008853 5.442177 4.126442 28 C 7.353916 7.816492 9.424267 7.674042 5.972482 29 C 6.587250 6.980379 8.277329 6.710055 5.511136 30 C 7.538296 7.938108 9.403702 7.727696 6.302803 31 C 8.919003 9.261732 10.705433 9.041698 7.719909 32 H 1.093370 2.820468 2.635075 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184146 2.624527 34 H 2.746416 1.088995 2.863250 4.224678 3.072336 35 H 2.167545 4.191446 3.541566 1.090542 2.755587 36 H 2.171109 4.245534 2.704411 1.092564 3.447502 37 H 2.163678 4.706013 4.018102 1.092474 2.726292 38 H 3.224471 2.424238 2.713669 3.780686 3.754845 39 H 3.754621 3.880249 2.130405 3.633750 4.938848 40 H 5.160707 5.067991 3.424296 5.641656 6.474507 41 H 5.625666 5.706043 3.422494 5.392155 7.024245 42 H 4.987949 2.864166 3.752798 6.272087 5.569082 43 H 4.950316 5.421675 7.181544 5.813786 3.495957 44 H 6.467530 4.458258 4.880718 7.254566 7.021156 45 H 6.338559 6.920611 8.607335 6.861655 4.845964 46 H 4.582876 5.062817 6.147752 4.727726 3.726423 47 H 8.289243 8.742238 10.415552 8.629905 6.866061 48 H 7.054418 7.379878 8.513119 7.064625 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796698 0.000000 19 C 1.383865 2.783044 7.992288 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512209 4.146620 6.838976 4.231656 4.779714 22 C 6.655542 7.280629 1.367524 8.010960 8.550803 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900529 7.769770 1.475712 9.254049 9.142611 25 C 4.684385 4.172367 7.311609 5.295853 4.835220 26 C 9.124100 9.134304 2.510020 10.489376 10.501550 27 C 8.073695 7.529189 2.484021 9.380167 8.907316 28 C 10.313381 10.123059 3.780480 11.671350 11.503169 29 C 9.392477 8.694722 3.763646 10.680729 10.061197 30 C 10.434961 9.928170 4.269690 11.759685 11.305406 31 C 11.782693 11.147547 5.704853 13.092400 12.514320 32 H 2.751626 3.851075 4.310075 3.981714 4.821298 33 H 4.138234 4.472327 3.619655 5.461278 5.724295 34 H 2.923689 4.160114 4.698713 4.202662 5.157701 35 H 4.564436 3.834094 4.110045 5.586319 4.990233 36 H 3.375782 3.006449 5.356517 4.162744 3.855262 37 H 4.557380 4.631746 4.321673 5.525832 5.585495 38 H 3.997461 2.872394 4.913062 5.045464 4.186748 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647407 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413448 4.633254 7.090481 4.059991 5.146740 43 H 7.572826 8.317698 2.212356 8.917982 9.575034 44 H 5.568855 4.711398 8.037543 6.063855 5.265449 45 H 9.262022 9.535382 2.740326 10.627906 10.875470 46 H 7.296737 6.558383 2.673252 8.561047 7.928155 47 H 11.252745 11.158067 4.654797 12.618368 12.535893 48 H 9.717807 8.765439 4.630817 10.952213 10.099602 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793442 8.844265 0.000000 24 C 7.842899 2.537896 9.783397 0.000000 25 C 2.091282 7.716052 5.337623 8.015667 0.000000 26 C 8.968585 3.031574 11.090635 1.400531 9.218918 27 C 7.911760 3.763485 9.721586 1.400280 7.722712 28 C 9.999022 4.411665 12.189178 2.421699 10.037902 29 C 9.059530 4.946477 10.951933 2.422017 8.677943 30 C 10.040936 5.207936 12.127687 2.794162 9.793551 31 C 11.272924 6.619142 13.399382 4.229348 10.874121 32 H 4.832730 4.221107 4.846565 5.693976 5.970465 33 H 3.238957 3.841556 6.110555 4.617348 3.884533 34 H 2.644532 4.519180 5.146458 5.957255 4.136236 35 H 6.343423 4.880603 5.735336 4.918563 6.513549 36 H 6.019909 5.791773 4.337562 6.413333 6.495716 37 H 6.910567 4.657019 5.955680 5.393451 7.551917 38 H 3.704686 5.656251 5.087379 5.588691 3.184521 39 H 4.595946 7.261578 3.369160 7.389757 4.182968 40 H 4.722152 8.516174 2.161388 9.973685 6.026409 41 H 5.584155 9.420610 2.144251 9.811967 5.309050 42 H 1.080325 6.935541 4.875555 8.213523 3.150641 43 H 7.626819 1.079885 9.814513 2.942676 8.520636 44 H 3.135540 8.553150 5.900937 8.605745 1.080410 45 H 9.184285 2.744572 11.344294 2.162199 9.659388 46 H 7.221964 4.025505 8.807304 2.146580 6.913762 47 H 10.899171 5.074821 13.184701 3.404353 11.000456 48 H 9.326894 5.884770 11.093186 3.404988 8.707363 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149330 8.073743 7.527798 8.391042 33 H 5.757492 4.828209 6.832118 6.066798 6.965419 34 H 7.023424 6.362497 8.230683 7.672582 8.517328 35 H 6.212366 4.762274 7.163730 5.942840 7.048795 36 H 7.669811 6.423049 8.738873 7.661727 8.736521 37 H 6.492498 5.654668 7.606944 6.901295 7.786408 38 H 6.948176 5.177794 7.789839 6.254135 7.489419 39 H 8.782795 6.971165 9.663797 8.044034 9.336564 40 H 11.150997 10.207371 12.381703 11.535190 12.558734 41 H 11.193709 9.449238 12.122572 10.524499 11.819404 42 H 9.270874 8.448397 10.383499 9.653782 10.558113 43 H 2.929471 4.299332 4.257899 5.300033 5.282887 44 H 9.812750 8.162250 10.524454 8.998376 10.153230 45 H 1.084261 3.402121 2.131750 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279801 3.311408 0.000000 34 H 9.881629 2.593498 1.778245 0.000000 35 H 8.298141 3.058454 4.283793 4.731117 0.000000 36 H 10.024222 2.492585 4.743925 4.530578 1.775881 37 H 9.105306 2.474359 4.898115 4.856640 1.774419 38 H 8.656427 4.034876 2.572680 3.479114 3.481532 39 H 10.486971 4.306992 4.508514 4.617254 3.520160 40 H 13.918162 4.511761 6.141407 4.678062 6.461835 41 H 12.964760 5.797297 6.571439 6.157512 5.546189 42 H 11.838340 4.756453 3.632050 2.540604 6.742317 43 H 6.622802 5.156435 4.671917 5.293426 5.938705 44 H 11.138628 6.907504 4.774804 5.187902 7.120411 45 H 4.583631 6.828210 6.012156 7.076311 6.644626 46 H 4.597357 5.589828 4.283212 5.827527 3.960719 47 H 2.675805 8.947584 7.746684 9.088701 8.163801 48 H 2.675812 8.059969 6.517554 8.175643 6.188156 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980072 4.815709 0.000000 39 H 3.152539 4.691465 2.393581 0.000000 40 H 4.970560 6.179401 6.022934 4.948347 0.000000 41 H 4.520234 6.286865 4.733696 2.493945 4.298062 42 H 6.245980 7.042938 4.522062 5.254060 4.318859 43 H 6.830353 5.623632 6.644738 8.319408 9.355920 44 H 7.183436 8.308054 3.708366 4.557561 6.825332 45 H 7.949709 6.655148 7.500120 9.294512 11.201762 46 H 5.631580 5.100245 4.219224 5.944308 9.440555 47 H 9.706795 8.492892 8.836104 10.724635 13.291462 48 H 7.932153 7.349019 6.309532 8.009298 11.863957 41 42 43 44 45 41 H 0.000000 42 H 6.041902 0.000000 43 H 10.463813 7.606590 0.000000 44 H 5.539636 4.166563 9.360719 0.000000 45 H 11.637222 9.364673 2.295277 10.334949 0.000000 46 H 8.426109 7.827857 4.765964 7.323221 4.294920 47 H 13.175590 11.237046 4.714674 11.497264 2.454835 48 H 10.460067 10.014720 6.315963 8.904585 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294295618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873126921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2027 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000561 -0.000003444 -0.000002283 2 9 0.000000383 -0.000002257 -0.000000395 3 9 -0.000000343 0.000002008 0.000000462 4 8 -0.000000272 0.000001641 0.000000572 5 7 0.000000315 -0.000000964 0.000003396 6 7 0.000000021 -0.000000372 -0.000001637 7 7 -0.000000003 0.000000625 0.000004018 8 7 0.000000291 -0.000000801 0.000005600 9 7 -0.000000367 0.000001913 -0.000000557 10 6 -0.000000005 0.000000201 0.000000157 11 6 0.000000032 -0.000000408 -0.000001736 12 6 0.000000271 -0.000001382 0.000001513 13 6 -0.000000090 0.000000659 0.000000228 14 6 -0.000000269 0.000001152 -0.000003069 15 6 0.000000199 -0.000001269 -0.000001872 16 6 0.000000052 -0.000000580 -0.000000018 17 6 -0.000000413 0.000002385 0.000000559 18 6 0.000000196 -0.000001526 -0.000001798 19 6 0.000000036 -0.000000158 0.000000029 20 6 -0.000000498 0.000002867 0.000000676 21 6 0.000000254 -0.000001547 0.000004164 22 6 0.000000527 -0.000003252 -0.000002130 23 6 -0.000000256 0.000001572 0.000000397 24 6 0.000000098 -0.000000784 -0.000001546 25 6 -0.000000061 0.000000646 0.000005658 26 6 0.000000282 -0.000001690 -0.000001983 27 6 -0.000000171 0.000000815 -0.000000861 28 6 0.000000140 -0.000001008 -0.000001671 29 6 -0.000000312 0.000001510 -0.000000635 30 6 -0.000000180 0.000000598 -0.000001029 31 6 -0.000000165 0.000001372 -0.000000802 32 1 0.000000204 -0.000001379 -0.000002167 33 1 0.000000304 -0.000001483 0.000001610 34 1 0.000000467 -0.000002550 0.000001087 35 1 -0.000000436 0.000002167 -0.000002715 36 1 -0.000000370 0.000001746 -0.000003045 37 1 -0.000000224 0.000000700 -0.000004425 38 1 -0.000000283 0.000001792 0.000001913 39 1 -0.000000546 0.000003393 0.000000809 40 1 0.000000201 -0.000001164 -0.000000187 41 1 -0.000000717 0.000004214 0.000000938 42 1 0.000000603 -0.000002852 0.000003749 43 1 0.000000707 -0.000004364 -0.000002319 44 1 -0.000000132 0.000001604 0.000006569 45 1 0.000000471 -0.000002980 -0.000002580 46 1 -0.000000274 0.000001559 -0.000000493 47 1 0.000000265 -0.000001744 -0.000002108 48 1 -0.000000491 0.000002818 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000597 RMS 0.000000128 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= -1.00D-11 DEPred=-5.41D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00132 0.00315 0.00345 0.00586 0.00641 Eigenvalues --- 0.00882 0.00929 0.01215 0.01439 0.01528 Eigenvalues --- 0.01731 0.01869 0.01943 0.02089 0.02102 Eigenvalues --- 0.02148 0.02159 0.02169 0.02197 0.02203 Eigenvalues --- 0.02213 0.02216 0.02221 0.02245 0.02261 Eigenvalues --- 0.02265 0.02282 0.02289 0.02325 0.02472 Eigenvalues --- 0.02512 0.02683 0.02839 0.03113 0.03937 Eigenvalues --- 0.04944 0.05175 0.05275 0.05547 0.05615 Eigenvalues --- 0.05697 0.05963 0.06430 0.06506 0.06938 Eigenvalues --- 0.07641 0.08291 0.08727 0.09315 0.12381 Eigenvalues --- 0.14564 0.15253 0.15838 0.15937 0.16001 Eigenvalues --- 0.16001 0.16003 0.16006 0.16008 0.16030 Eigenvalues --- 0.16071 0.16093 0.16188 0.16399 0.17086 Eigenvalues --- 0.17867 0.19471 0.19716 0.21971 0.22190 Eigenvalues --- 0.22790 0.22859 0.23384 0.23920 0.24090 Eigenvalues --- 0.24437 0.24756 0.24882 0.25017 0.25176 Eigenvalues --- 0.25422 0.25838 0.26060 0.26687 0.27248 Eigenvalues --- 0.28515 0.29006 0.29652 0.30871 0.31940 Eigenvalues --- 0.32476 0.32890 0.33559 0.34512 0.34528 Eigenvalues --- 0.34594 0.34651 0.34805 0.34939 0.35069 Eigenvalues --- 0.35486 0.35489 0.35574 0.35582 0.35650 Eigenvalues --- 0.35727 0.35821 0.36039 0.36099 0.36249 Eigenvalues --- 0.36471 0.40450 0.41472 0.42050 0.42633 Eigenvalues --- 0.43010 0.43577 0.44363 0.45733 0.46466 Eigenvalues --- 0.46732 0.46905 0.47603 0.47754 0.47915 Eigenvalues --- 0.48235 0.49028 0.49865 0.50223 0.52421 Eigenvalues --- 0.52538 0.53647 0.55049 0.56498 0.61283 Eigenvalues --- 0.65231 0.65306 1.29407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.82050929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45070 0.54930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 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0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92579 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 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0.00000 2.10750 A73 2.07772 0.00000 -0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 -0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84315 0.00000 -0.00000 0.00002 0.00001 -2.84314 D6 -0.75740 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0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 -0.00000 -0.00000 1.20082 D44 -0.90637 0.00000 0.00000 -0.00000 -0.00000 -0.90638 D45 -0.88802 0.00000 0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 0.00000 0.00000 -0.00000 -0.00000 -2.97217 D47 1.20383 0.00000 0.00000 -0.00000 -0.00000 1.20383 D48 -3.07150 0.00000 0.00000 -0.00001 -0.00001 -3.07151 D49 0.06365 -0.00000 0.00000 -0.00001 -0.00001 0.06364 D50 1.14882 -0.00000 0.00000 -0.00001 -0.00001 1.14881 D51 -1.99922 -0.00000 0.00000 -0.00001 -0.00001 -1.99923 D52 -0.96988 0.00000 0.00000 -0.00001 -0.00001 -0.96989 D53 2.16527 0.00000 0.00000 -0.00001 -0.00001 2.16527 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 -0.00000 -0.00001 -0.00001 1.93000 D64 -1.22224 -0.00000 -0.00000 -0.00001 -0.00001 -1.22226 D65 -2.17096 -0.00000 -0.00000 -0.00001 -0.00001 -2.17097 D66 0.95998 -0.00000 -0.00000 -0.00001 -0.00001 0.95996 D67 -0.10474 -0.00000 -0.00000 -0.00001 -0.00001 -0.10475 D68 3.02619 0.00000 -0.00000 -0.00001 -0.00001 3.02618 D69 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D70 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 0.00000 -0.00000 0.00000 0.00000 -3.13279 D74 0.01624 0.00000 -0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 0.00000 0.00409 D89 -2.92631 -0.00000 -0.00001 -0.00000 -0.00002 -2.92632 D90 0.21692 -0.00000 -0.00001 -0.00001 -0.00002 0.21689 D91 0.22996 -0.00000 -0.00001 -0.00001 -0.00002 0.22994 D92 -2.91000 -0.00000 -0.00001 -0.00001 -0.00002 -2.91003 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.345685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763184 -1.701311 2.596199 2 9 0 -3.549696 -0.999820 1.766526 3 9 0 -6.991853 -0.956873 -1.398998 4 8 0 -0.814828 0.236494 -1.265634 5 7 0 -2.119193 2.019128 0.700696 6 7 0 1.555773 -1.052686 0.249867 7 7 0 -1.848923 2.725777 -0.421563 8 7 0 -3.658789 3.572129 0.623502 9 7 0 8.633151 0.990295 -1.670499 10 6 0 -1.514149 -0.222363 -0.134578 11 6 0 -0.878715 -1.580850 0.288825 12 6 0 -1.367188 0.817518 1.004036 13 6 0 -2.998760 -0.433020 -0.467690 14 6 0 -0.818946 -2.561849 -0.886557 15 6 0 0.489501 -1.408395 0.897821 16 6 0 -3.943045 -0.806090 0.487336 17 6 0 -3.470905 -0.247488 -1.767020 18 6 0 2.659026 -0.984266 1.074838 19 6 0 -5.286138 -0.988408 0.208150 20 6 0 -4.810061 -0.419795 -2.100283 21 6 0 -3.203811 2.529739 1.300518 22 6 0 2.417587 -1.300374 2.383236 23 6 0 -5.695391 -0.787353 -1.100664 24 6 0 3.954075 -0.573985 0.498433 25 6 0 -2.799271 3.644589 -0.421957 26 6 0 5.152264 -0.726566 1.207343 27 6 0 3.990506 -0.017035 -0.785803 28 6 0 6.357693 -0.323873 0.655576 29 6 0 5.190538 0.387160 -1.349140 30 6 0 6.379751 0.236113 -0.627259 31 6 0 7.625949 0.652924 -1.204335 32 1 0 -1.530205 -1.997637 1.061680 33 1 0 -0.313037 1.081607 1.107536 34 1 0 -1.735210 0.429373 1.952622 35 1 0 -0.160320 -2.178858 -1.666820 36 1 0 -1.815099 -2.714639 -1.308492 37 1 0 -0.436390 -3.527066 -0.546693 38 1 0 -1.012702 1.183303 -1.366082 39 1 0 -2.758095 0.033334 -2.532447 40 1 0 -5.983044 -1.274872 0.985284 41 1 0 -5.163960 -0.273336 -3.113418 42 1 0 -3.613175 2.120609 2.212732 43 1 0 3.102503 -1.307197 3.218098 44 1 0 -2.866891 4.390565 -1.200568 45 1 0 5.152777 -1.174183 2.194895 46 1 0 3.064220 0.097099 -1.336126 47 1 0 7.280700 -0.446801 1.210482 48 1 0 5.210195 0.820046 -2.342831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447627 0.000000 3 F 8.755363 4.676626 0.000000 4 O 4.599888 4.266376 6.292657 0.000000 5 N 5.073727 3.506619 6.083429 2.957297 0.000000 6 N 2.560114 5.326242 8.705736 3.094912 4.810890 7 N 5.960629 4.643321 6.400548 2.824595 1.353463 8 N 7.159229 4.713929 5.975925 4.773197 2.188179 9 N 9.348039 12.813878 15.748204 9.486646 11.058661 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107303 6.372483 2.392313 3.829917 12 C 3.663055 2.940654 6.368665 2.407093 1.449619 13 C 5.014799 2.369919 4.133588 2.419611 2.855135 14 C 3.920874 4.115310 6.398697 2.823905 5.019499 15 C 1.745048 4.151709 7.838998 3.014543 4.311851 16 C 5.234245 1.352251 3.588345 3.734384 3.369542 17 C 6.251304 3.613608 3.610504 2.745973 3.613073 18 C 2.534346 6.247151 9.962935 4.362995 5.656124 19 C 6.542577 2.333216 2.343797 4.864672 4.395158 20 C 7.400020 4.108183 2.353820 4.133913 4.586350 21 C 5.942864 3.576952 5.813184 4.189433 1.340487 22 C 1.715562 6.006590 10.146962 5.111235 5.867914 23 C 7.497687 3.587469 1.341101 4.989526 4.889829 24 C 3.981617 7.622071 11.115763 5.148908 6.606795 25 C 7.097817 5.188750 6.301254 4.032978 2.089253 26 C 4.705642 8.724188 12.422786 6.530642 7.789070 27 C 4.968937 8.020903 11.039542 4.835882 6.609392 28 C 6.079628 9.992370 13.521550 7.446483 8.794844 29 C 6.287199 9.382045 12.256408 6.007836 7.765135 30 C 6.759446 10.288423 13.446880 7.222845 8.784911 31 C 8.190484 11.681293 14.707463 8.451266 10.023146 32 H 2.775282 2.360252 6.080108 3.304466 4.075735 33 H 3.334518 3.904172 7.419211 2.568647 2.075250 34 H 3.346040 2.317236 6.386496 3.352831 2.059631 35 H 4.387966 4.966474 6.945128 2.534414 5.202442 36 H 4.787587 3.924942 5.467788 3.116338 5.151491 37 H 3.827549 4.629323 7.092701 3.850256 5.928581 38 H 5.212911 4.584277 6.350723 0.972466 2.488876 39 H 6.458438 4.491682 4.493320 2.328599 3.847699 40 H 6.948993 2.570443 2.608375 5.836207 5.085349 41 H 8.352837 5.191097 2.597624 4.752807 5.391982 42 H 5.822941 3.152808 5.825028 4.845581 2.128035 43 H 2.452447 6.815665 11.105689 6.150799 6.683402 44 H 8.043870 6.190809 6.756461 4.633735 3.130107 45 H 4.439305 8.714754 12.667096 7.041135 8.081548 46 H 4.898186 7.387392 10.111350 3.882192 5.891571 47 H 6.780267 10.858752 14.518103 8.493269 9.731325 48 H 7.108247 9.845528 12.366820 6.148317 8.026256 6 7 8 9 10 6 N 0.000000 7 N 5.130258 0.000000 8 N 6.979984 2.254793 0.000000 9 N 7.612547 10.697926 12.767933 0.000000 10 C 3.203381 2.980933 4.424064 10.334277 0.000000 11 C 2.491426 4.471352 5.864641 10.046160 1.558375 12 C 3.551075 2.430196 3.603349 10.353250 1.548997 13 C 4.652165 3.361881 4.203280 11.780235 1.536037 14 C 3.034522 5.407038 6.926087 10.127904 2.553816 15 C 1.297424 4.929541 6.487618 8.869556 2.546985 16 C 5.509465 4.205416 4.389550 12.885805 2.574307 17 C 5.475734 3.644363 4.509919 12.167563 2.548410 18 C 1.379284 6.027042 7.802515 6.864834 4.411187 19 C 6.842340 5.099623 4.859967 14.184188 3.864220 20 C 6.815247 4.634767 4.967887 13.523795 3.842657 21 C 6.049072 2.199935 1.323606 12.300833 3.533911 22 C 2.314160 6.502299 7.985005 7.766155 4.791664 23 C 7.380631 5.253434 5.111319 14.449632 4.328432 24 C 2.458210 6.738666 8.669580 5.389341 5.515960 25 C 6.440663 1.321884 1.355363 11.802729 4.085026 26 C 3.736022 7.974247 9.821115 4.831787 6.818799 27 C 2.841322 6.461781 8.566210 4.832345 5.546843 28 C 4.873828 8.820948 10.747547 3.509326 7.912050 29 C 4.223920 7.475530 9.609680 3.509791 6.841016 30 C 5.069627 8.599524 10.652028 2.595179 7.922536 31 C 6.470769 9.730501 11.798647 1.159993 9.244019 32 H 3.327947 4.961071 5.978726 10.940126 2.140769 33 H 2.963655 2.720364 4.198934 9.368037 2.164683 34 H 3.990795 3.305019 3.917095 10.997480 2.197734 35 H 2.808367 5.334556 7.110465 9.347122 2.829927 36 H 4.068580 5.512341 6.830465 11.091597 2.771297 37 H 3.275023 6.411626 7.883641 10.194413 3.500352 38 H 3.769350 1.992639 4.082490 9.652585 1.934928 39 H 5.246920 3.540010 4.826421 11.463822 2.713403 40 H 7.577860 5.922446 5.387622 15.027220 4.725769 41 H 7.554726 5.218259 5.569355 13.929790 4.711391 42 H 6.375002 3.227742 2.152822 12.896883 3.924957 43 H 3.356717 7.350417 8.732401 7.730778 5.807820 44 H 7.161892 2.101101 2.150388 12.001402 4.923956 45 H 4.091007 8.430857 10.131163 5.633759 7.126030 46 H 2.472406 5.646711 7.817598 5.650009 4.744178 47 H 5.836495 9.801981 11.669138 3.492050 8.899939 48 H 4.856338 7.560042 9.748435 3.492512 7.154005 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910887 3.075541 0.000000 15 C 1.507525 2.900563 3.870909 2.495294 0.000000 16 C 3.166983 3.088385 1.393891 3.838003 4.492075 17 C 3.567044 3.638491 1.394848 3.628274 4.912626 18 C 3.672784 4.411557 5.890145 4.293265 2.217670 19 C 4.447794 4.387821 2.448942 4.861060 5.831812 20 C 4.744614 4.798033 2.438513 4.689405 6.168574 21 C 4.829755 2.528396 3.456378 6.032839 5.414021 22 C 3.915461 4.551064 6.181982 4.770536 2.436318 23 C 5.075499 5.073334 2.792495 5.193688 6.529358 24 C 4.941009 5.523383 7.021053 5.352713 3.585949 25 C 5.612393 3.475147 4.082741 6.531264 6.171749 26 C 6.160047 6.702893 8.326529 6.588477 4.722505 27 C 5.225864 5.710069 7.008857 5.442156 4.126440 28 C 7.353917 7.816520 9.424269 7.674038 5.972483 29 C 6.587247 6.980431 8.277333 6.710032 5.511134 30 C 7.538295 7.938150 9.403704 7.727682 6.302803 31 C 8.919001 9.261777 10.705436 9.041681 7.719909 32 H 1.093369 2.820460 2.635081 2.149384 2.110277 33 H 2.842350 1.091645 3.462447 4.184151 2.624531 34 H 2.746416 1.088995 2.863248 4.224676 3.072351 35 H 2.167545 4.191452 3.541553 1.090542 2.755587 36 H 2.171109 4.245532 2.704401 1.092563 3.447502 37 H 2.163677 4.706013 4.018097 1.092474 2.726290 38 H 3.224470 2.424237 2.713675 3.780694 3.754832 39 H 3.754628 3.880242 2.130405 3.633763 4.938846 40 H 5.160703 5.067995 3.424296 5.641632 6.474513 41 H 5.625671 5.706038 3.422494 5.392156 7.024245 42 H 4.987933 2.864166 3.752757 6.272058 5.569094 43 H 4.950316 5.421681 7.181548 5.813786 3.495956 44 H 6.467529 4.458257 4.880724 7.254567 7.021149 45 H 6.338563 6.920619 8.607336 6.861664 4.845968 46 H 4.582872 5.062878 6.147758 4.727694 3.726420 47 H 8.289244 8.742259 10.415553 8.629905 6.866062 48 H 7.054413 7.379939 8.513123 7.064595 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630554 6.796694 0.000000 19 C 1.383865 2.783044 7.992296 0.000000 20 C 2.756213 1.390717 8.135556 2.424631 0.000000 21 C 3.512192 4.146579 6.839008 4.231633 4.779670 22 C 6.655554 7.280627 1.367524 8.010974 8.550805 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900539 7.769763 1.475712 9.254056 9.142603 25 C 4.684397 4.172355 7.311614 5.295867 4.835212 26 C 9.124110 9.134297 2.510020 10.489384 10.501543 27 C 8.073706 7.529179 2.484021 9.380172 8.907303 28 C 10.313391 10.123050 3.780481 11.671358 11.503159 29 C 9.392488 8.694711 3.763646 10.680734 10.061181 30 C 10.434971 9.928159 4.269690 11.759690 11.305392 31 C 11.782703 11.147534 5.704853 13.092405 12.514303 32 H 2.751627 3.851088 4.310076 3.981719 4.821312 33 H 4.138237 4.472325 3.619677 5.461281 5.724293 34 H 2.923691 4.160110 4.698744 4.202663 5.157697 35 H 4.564415 3.834084 4.110042 5.586295 4.990218 36 H 3.375754 3.006456 5.356514 4.162714 3.855261 37 H 4.557363 4.631751 4.321665 5.525815 5.585497 38 H 3.997469 2.872399 4.913047 5.045473 4.186754 39 H 3.350795 1.082977 6.587352 3.865984 2.145380 40 H 2.151582 3.865429 8.647419 1.082440 3.409952 41 H 3.839256 2.163306 8.902023 3.399864 1.083115 42 H 3.413410 4.633200 7.090526 4.059943 5.146677 43 H 7.572841 8.317697 2.212357 8.917999 9.575037 44 H 5.568873 4.711394 8.037540 6.063876 5.265450 45 H 9.262032 9.535378 2.740327 10.627917 10.875468 46 H 7.296748 6.558374 2.673252 8.561051 7.928140 47 H 11.252755 11.158058 4.654798 12.618376 12.535884 48 H 9.717817 8.765426 4.630817 10.952215 10.099583 21 22 23 24 25 21 C 0.000000 22 C 6.887827 0.000000 23 C 4.793406 8.844273 0.000000 24 C 7.842945 2.537896 9.783396 0.000000 25 C 2.091282 7.716047 5.337627 8.015683 0.000000 26 C 8.968622 3.031573 11.090636 1.400532 9.218922 27 C 7.911826 3.763488 9.721581 1.400280 7.722755 28 C 9.999070 4.411666 12.189176 2.421699 10.037916 29 C 9.059604 4.946479 10.951926 2.422017 8.677993 30 C 10.041001 5.207937 12.127681 2.794163 9.793585 31 C 11.272995 6.619144 13.399375 4.229348 10.874161 32 H 4.832715 4.221108 4.846575 5.693976 5.970462 33 H 3.238966 3.841556 6.110556 4.617385 3.884531 34 H 2.644535 4.519201 5.146456 5.957295 4.136238 35 H 6.343407 4.880604 5.735314 4.918555 6.513545 36 H 6.019880 5.791773 4.337545 6.413326 6.495715 37 H 6.910550 4.657019 5.955671 5.393436 7.551914 38 H 3.704674 5.656228 5.087388 5.588681 3.184514 39 H 4.595902 7.261570 3.369160 7.389743 4.182944 40 H 4.722137 8.516192 2.161388 9.973696 6.026428 41 H 5.584107 9.420609 2.144251 9.811953 5.309035 42 H 1.080325 6.935581 4.875495 8.213582 3.150642 43 H 7.626847 1.079885 9.814524 2.942678 8.520630 44 H 3.135540 8.553136 5.900951 8.605751 1.080410 45 H 9.184308 2.744569 11.344298 2.162199 9.659376 46 H 7.222038 4.025508 8.807297 2.146580 6.913820 47 H 10.899214 5.074821 13.184700 3.404353 11.000461 48 H 9.326979 5.884773 11.093175 3.404988 8.707431 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527795 8.391040 33 H 5.757514 4.828274 6.832151 6.066865 6.965471 34 H 7.023456 6.362552 8.230722 7.672640 8.517378 35 H 6.212367 4.762250 7.163727 5.942815 7.048780 36 H 7.669811 6.423030 8.738870 7.661707 8.736508 37 H 6.492495 5.654634 7.606934 6.901260 7.786384 38 H 6.948159 5.177800 7.789826 6.254144 7.489418 39 H 8.782781 6.971149 9.663781 8.044015 9.336545 40 H 11.151010 10.207380 12.381716 11.535199 12.558745 41 H 11.193697 9.449218 12.122555 10.524474 11.819382 42 H 9.270929 8.448473 10.383565 9.653866 10.558193 43 H 2.929469 4.299337 4.257900 5.300038 5.282891 44 H 9.812742 8.162283 10.524454 8.998416 10.153253 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279856 3.311396 0.000000 34 H 9.881682 2.593488 1.778245 0.000000 35 H 8.298124 3.058454 4.283807 4.731121 0.000000 36 H 10.024206 2.492584 4.743929 4.530570 1.775881 37 H 9.105279 2.474359 4.898118 4.856637 1.774419 38 H 8.656428 4.034875 2.572675 3.479113 3.481540 39 H 10.486951 4.307007 4.508509 4.617249 3.520162 40 H 13.918172 4.511762 6.141410 4.678065 6.461808 41 H 12.964734 5.797313 6.571436 6.157507 5.546176 42 H 11.838426 4.756430 3.632064 2.540607 6.742295 43 H 6.622806 5.156436 4.671914 5.293446 5.938706 44 H 11.138656 6.907504 4.774800 5.187904 7.120410 45 H 4.583630 6.828214 6.012160 7.076331 6.644638 46 H 4.597356 5.589824 4.283294 5.827589 3.960681 47 H 2.675805 8.947586 7.746708 9.088734 8.163802 48 H 2.675812 8.059965 6.517633 8.175708 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980088 4.815714 0.000000 39 H 3.152564 4.691480 2.393581 0.000000 40 H 4.970524 6.179378 6.022944 4.948347 0.000000 41 H 4.520242 6.286872 4.733701 2.493945 4.298062 42 H 6.245936 7.042913 4.522048 5.254008 4.318819 43 H 6.830353 5.623632 6.644713 8.319399 9.355943 44 H 7.183441 8.308054 3.708362 4.557543 6.825359 45 H 7.949718 6.655159 7.500095 9.294501 11.201777 46 H 5.631552 5.100200 4.219244 5.944291 9.440563 47 H 9.706795 8.492889 8.836087 10.724619 13.291476 48 H 7.932125 7.348974 6.309551 8.009277 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041836 0.000000 43 H 10.463813 7.606638 0.000000 44 H 5.539629 4.166564 9.360704 0.000000 45 H 11.637215 9.364715 2.295269 10.334925 0.000000 46 H 8.426086 7.827936 4.765970 7.323271 4.294920 47 H 13.175575 11.237108 4.714673 11.497255 2.454834 48 H 10.460038 10.014813 6.315969 8.904645 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290374667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869205560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3060 377. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000464 -0.000003497 -0.000002412 2 9 0.000000381 -0.000002258 -0.000000347 3 9 -0.000000300 0.000002006 0.000000481 4 8 -0.000000177 0.000001645 0.000000764 5 7 0.000000021 -0.000000909 0.000002998 6 7 0.000000081 -0.000000475 -0.000001469 7 7 0.000000124 0.000000489 0.000003913 8 7 0.000000484 -0.000000817 0.000005774 9 7 -0.000000516 0.000001898 -0.000000487 10 6 -0.000000019 0.000000063 0.000000192 11 6 0.000000025 -0.000000325 -0.000001847 12 6 0.000000362 -0.000001293 0.000001453 13 6 -0.000000148 0.000000764 0.000000021 14 6 -0.000000256 0.000001122 -0.000003163 15 6 0.000000218 -0.000001186 -0.000001744 16 6 0.000000086 -0.000000607 0.000000163 17 6 -0.000000380 0.000002464 0.000000645 18 6 0.000000128 -0.000001510 -0.000001874 19 6 0.000000023 -0.000000143 0.000000015 20 6 -0.000000554 0.000002827 0.000000717 21 6 0.000000364 -0.000001488 0.000004259 22 6 0.000000604 -0.000003229 -0.000002116 23 6 -0.000000250 0.000001621 0.000000272 24 6 0.000000206 -0.000000853 -0.000001529 25 6 -0.000000132 0.000000459 0.000005773 26 6 0.000000280 -0.000001727 -0.000002107 27 6 -0.000000195 0.000000958 -0.000000912 28 6 -0.000000027 -0.000001153 -0.000001678 29 6 -0.000000339 0.000001539 -0.000000447 30 6 -0.000000157 0.000000663 -0.000001103 31 6 0.000000037 0.000001398 -0.000000892 32 1 0.000000187 -0.000001397 -0.000002136 33 1 0.000000301 -0.000001453 0.000001652 34 1 0.000000406 -0.000002574 0.000001092 35 1 -0.000000433 0.000002179 -0.000002694 36 1 -0.000000367 0.000001735 -0.000003037 37 1 -0.000000203 0.000000712 -0.000004452 38 1 -0.000000296 0.000001849 0.000001916 39 1 -0.000000622 0.000003317 0.000000765 40 1 0.000000199 -0.000001166 -0.000000188 41 1 -0.000000714 0.000004209 0.000000960 42 1 0.000000513 -0.000002792 0.000003749 43 1 0.000000734 -0.000004332 -0.000002327 44 1 -0.000000148 0.000001601 0.000006566 45 1 0.000000475 -0.000003094 -0.000002579 46 1 -0.000000288 0.000001637 -0.000000439 47 1 0.000000322 -0.000001834 -0.000002137 48 1 -0.000000501 0.000002952 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000062 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 55 DE= -5.46D-12 DEPred=-4.35D-11 R= 1.26D-01 Trust test= 1.26D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00318 0.00351 0.00514 0.00607 Eigenvalues --- 0.00848 0.00933 0.01150 0.01403 0.01497 Eigenvalues --- 0.01722 0.01862 0.01941 0.02098 0.02101 Eigenvalues --- 0.02139 0.02157 0.02167 0.02196 0.02204 Eigenvalues --- 0.02214 0.02216 0.02223 0.02240 0.02252 Eigenvalues --- 0.02264 0.02277 0.02288 0.02317 0.02465 Eigenvalues --- 0.02511 0.02685 0.02777 0.03185 0.03911 Eigenvalues --- 0.04904 0.05033 0.05265 0.05532 0.05612 Eigenvalues --- 0.05691 0.06012 0.06367 0.06541 0.06944 Eigenvalues --- 0.07639 0.08315 0.08448 0.09313 0.12303 Eigenvalues --- 0.14554 0.14971 0.15487 0.15948 0.15986 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16035 0.16094 0.16144 0.16378 0.17097 Eigenvalues --- 0.17551 0.19298 0.19920 0.21950 0.22233 Eigenvalues --- 0.22791 0.22981 0.23296 0.23872 0.24090 Eigenvalues --- 0.24230 0.24705 0.24766 0.25010 0.25057 Eigenvalues --- 0.25350 0.25843 0.26003 0.26538 0.27218 Eigenvalues --- 0.28358 0.29118 0.29632 0.30457 0.31938 Eigenvalues --- 0.32476 0.32721 0.33136 0.34468 0.34517 Eigenvalues --- 0.34535 0.34597 0.34670 0.34881 0.35047 Eigenvalues --- 0.35422 0.35489 0.35540 0.35575 0.35653 Eigenvalues --- 0.35731 0.35773 0.36016 0.36060 0.36217 Eigenvalues --- 0.36261 0.40339 0.41326 0.42020 0.42621 Eigenvalues --- 0.42901 0.43514 0.44196 0.45705 0.46194 Eigenvalues --- 0.46522 0.46843 0.47472 0.47717 0.47885 Eigenvalues --- 0.47963 0.48857 0.49892 0.50400 0.51871 Eigenvalues --- 0.52518 0.53603 0.55020 0.56366 0.60901 Eigenvalues --- 0.64102 0.65032 1.28739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-6.63356551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86519 0.13481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 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0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000023 0.000004 NO Predicted change in Energy=-1.900311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701332 2.596186 2 9 0 -3.549686 -0.999799 1.766533 3 9 0 -6.991865 -0.956862 -1.398967 4 8 0 -0.814834 0.236479 -1.265655 5 7 0 -2.119179 2.019123 0.700680 6 7 0 1.555770 -1.052696 0.249860 7 7 0 -1.848935 2.725757 -0.421594 8 7 0 -3.658750 3.572151 0.623526 9 7 0 8.633148 0.990329 -1.670467 10 6 0 -1.514148 -0.222371 -0.134594 11 6 0 -0.878718 -1.580860 0.288808 12 6 0 -1.367174 0.817512 1.004016 13 6 0 -2.998763 -0.433023 -0.467694 14 6 0 -0.818948 -2.561858 -0.886575 15 6 0 0.489497 -1.408410 0.897808 16 6 0 -3.943044 -0.806078 0.487343 17 6 0 -3.470916 -0.247502 -1.767022 18 6 0 2.659020 -0.984276 1.074834 19 6 0 -5.286139 -0.988391 0.208169 20 6 0 -4.810075 -0.419805 -2.100274 21 6 0 -3.203766 2.529760 1.300536 22 6 0 2.417578 -1.300388 2.383230 23 6 0 -5.695401 -0.787346 -1.100644 24 6 0 3.954070 -0.573987 0.498436 25 6 0 -2.799267 3.644585 -0.421965 26 6 0 5.152256 -0.726561 1.207352 27 6 0 3.990504 -0.017035 -0.785799 28 6 0 6.357685 -0.323859 0.655592 29 6 0 5.190537 0.387169 -1.349129 30 6 0 6.379746 0.236129 -0.627242 31 6 0 7.625945 0.652950 -1.204310 32 1 0 -1.530211 -1.997648 1.061662 33 1 0 -0.313021 1.081598 1.107505 34 1 0 -1.735188 0.429372 1.952607 35 1 0 -0.160318 -2.178866 -1.666835 36 1 0 -1.815100 -2.714643 -1.308514 37 1 0 -0.436395 -3.527076 -0.546713 38 1 0 -1.012714 1.183286 -1.366110 39 1 0 -2.758110 0.033307 -2.532457 40 1 0 -5.983042 -1.274842 0.985311 41 1 0 -5.163981 -0.273355 -3.113408 42 1 0 -3.613106 2.120645 2.212768 43 1 0 3.102491 -1.307212 3.218095 44 1 0 -2.866902 4.390554 -1.200580 45 1 0 5.152766 -1.174179 2.194904 46 1 0 3.064220 0.097094 -1.336127 47 1 0 7.280690 -0.446781 1.210503 48 1 0 5.210197 0.820057 -2.342819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599897 4.266376 6.292659 0.000000 5 N 5.073726 3.506605 6.083427 2.957298 0.000000 6 N 2.560114 5.326235 8.705739 3.094919 4.810880 7 N 5.960640 4.643298 6.400522 2.824589 1.353463 8 N 7.159220 4.713925 5.975960 4.773214 2.188179 9 N 9.348039 12.813860 15.748216 9.486650 11.058630 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372483 2.392313 3.829917 12 C 3.663055 2.940648 6.368665 2.407091 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855133 14 C 3.920873 4.115330 6.398708 2.823900 5.019498 15 C 1.745048 4.151703 7.838996 3.014550 4.311848 16 C 5.234233 1.352251 3.588345 3.734385 3.369534 17 C 6.251299 3.613608 3.610504 2.745975 3.613078 18 C 2.534346 6.247137 9.962933 4.363003 5.656111 19 C 6.542562 2.333216 2.343797 4.864673 4.395150 20 C 7.400012 4.108183 2.353820 4.133915 4.586354 21 C 5.942851 3.576954 5.813222 4.189447 1.340487 22 C 1.715562 6.006572 10.146953 5.111244 5.867904 23 C 7.497675 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622056 11.115765 5.148915 6.606775 25 C 7.097821 5.188733 6.301248 4.032985 2.089253 26 C 4.705642 8.724169 12.422786 6.530648 7.789047 27 C 4.968937 8.020891 11.039551 4.835887 6.609371 28 C 6.079628 9.992351 13.521553 7.446489 8.794818 29 C 6.287199 9.382032 12.256420 6.007841 7.765110 30 C 6.759446 10.288406 13.446888 7.222850 8.784884 31 C 8.190484 11.681276 14.707473 8.451270 10.023116 32 H 2.775282 2.360260 6.080099 3.304465 4.075738 33 H 3.334528 3.904168 7.419210 2.568643 2.075251 34 H 3.346029 2.317230 6.386498 3.352830 2.059631 35 H 4.387964 4.966490 6.945148 2.534409 5.202440 36 H 4.787587 3.924971 5.467804 3.116327 5.151492 37 H 3.827548 4.629343 7.092710 3.850253 5.928581 38 H 5.212926 4.584271 6.350714 0.972466 2.488877 39 H 6.458437 4.491683 4.493319 2.328602 3.847711 40 H 6.948976 2.570443 2.608375 5.836208 5.085338 41 H 8.352830 5.191097 2.597624 4.752810 5.391989 42 H 5.822916 3.152827 5.825092 4.845599 2.128035 43 H 2.452447 6.815643 11.105676 6.150808 6.683391 44 H 8.043878 6.190788 6.756444 4.633741 3.130106 45 H 4.439305 8.714734 12.667092 7.041142 8.081527 46 H 4.898186 7.387383 10.111361 3.882197 5.891554 47 H 6.780266 10.858731 14.518105 8.493275 9.731297 48 H 7.108247 9.845516 12.366835 6.148320 8.026232 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612547 10.697918 12.767888 0.000000 10 C 3.203380 2.980925 4.424078 10.334271 0.000000 11 C 2.491427 4.471347 5.864652 10.046162 1.558375 12 C 3.551061 2.430197 3.603350 10.353220 1.548997 13 C 4.652166 3.361862 4.203304 11.780235 1.536037 14 C 3.034524 5.407027 6.926106 10.127913 2.553816 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509462 4.205391 4.389563 12.885799 2.574306 17 C 5.475739 3.644347 4.509961 12.167576 2.548410 18 C 1.379284 6.027047 7.802495 6.864834 4.411184 19 C 6.842339 5.099595 4.859986 14.184187 3.864219 20 C 6.815253 4.634747 4.967933 13.523811 3.842657 21 C 6.049057 2.199935 1.323606 12.300782 3.533926 22 C 2.314160 6.502308 7.984983 7.766154 4.791662 23 C 7.380634 5.253409 5.111353 14.449642 4.328432 24 C 2.458210 6.738667 8.669552 5.389341 5.515956 25 C 6.440663 1.321884 1.355362 11.802709 4.085029 26 C 3.736022 7.974248 9.821079 4.831787 6.818795 27 C 2.841322 6.461779 8.566186 4.832345 5.546839 28 C 4.873829 8.820946 10.747506 3.509326 7.912044 29 C 4.223920 7.475525 9.609649 3.509791 6.841011 30 C 5.069627 8.599519 10.651989 2.595179 7.922531 31 C 6.470770 9.730494 11.798604 1.159993 9.244013 32 H 3.327947 4.961066 5.978737 10.940127 2.140769 33 H 2.963638 2.720373 4.198927 9.367998 2.164683 34 H 3.990774 3.305019 3.917092 10.997441 2.197734 35 H 2.808369 5.334546 7.110484 9.347131 2.829928 36 H 4.068582 5.512325 6.830491 11.091605 2.771296 37 H 3.275028 6.411618 7.883658 10.194429 3.500352 38 H 3.769361 1.992634 4.082503 9.652591 1.934927 39 H 5.246928 3.540004 4.826469 11.463842 2.713404 40 H 7.577858 5.922417 5.387631 15.027214 4.725769 41 H 7.554733 5.218243 5.569409 13.929815 4.711392 42 H 6.374981 3.227743 2.152822 12.896815 3.924978 43 H 3.356717 7.350428 8.732373 7.730776 5.807818 44 H 7.161897 2.101101 2.150388 12.001394 4.923957 45 H 4.091007 8.430859 10.131125 5.633759 7.126026 46 H 2.472406 5.646710 7.817582 5.650010 4.744175 47 H 5.836495 9.801979 11.669092 3.492050 8.899934 48 H 4.856338 7.560035 9.748407 3.492513 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838019 4.492071 17 C 3.567040 3.638494 1.394848 3.628273 4.912626 18 C 3.672784 4.411541 5.890143 4.293268 2.217670 19 C 4.447796 4.387818 2.448942 4.861076 5.831809 20 C 4.744611 4.798036 2.438513 4.689408 6.168574 21 C 4.829766 2.528396 3.456406 6.032858 5.414015 22 C 3.915461 4.551052 6.181977 4.770538 2.436318 23 C 5.075498 5.073334 2.792495 5.193699 6.529356 24 C 4.941010 5.523361 7.021052 5.352718 3.585949 25 C 5.612396 3.475148 4.082741 6.531267 6.171752 26 C 6.160048 6.702870 8.326527 6.588484 4.722505 27 C 5.225864 5.710045 7.008858 5.442160 4.126440 28 C 7.353918 7.816493 9.424267 7.674046 5.972483 29 C 6.587247 6.980405 8.277335 6.710038 5.511134 30 C 7.538296 7.938122 9.403704 7.727689 6.302803 31 C 8.919002 9.261748 10.705436 9.041690 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184147 2.624528 34 H 2.746416 1.088995 2.863250 4.224678 3.072338 35 H 2.167545 4.191447 3.541564 1.090542 2.755587 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424238 2.713669 3.780688 3.754843 39 H 3.754622 3.880248 2.130405 3.633752 4.938848 40 H 5.160706 5.067991 3.424296 5.641652 6.474508 41 H 5.625667 5.706042 3.422494 5.392155 7.024245 42 H 4.987949 2.864166 3.752800 6.272087 5.569083 43 H 4.950316 5.421669 7.181542 5.813788 3.495956 44 H 6.467530 4.458257 4.880717 7.254567 7.021155 45 H 6.338564 6.920597 8.607332 6.861672 4.845968 46 H 4.582871 5.062857 6.147761 4.727696 3.726420 47 H 8.289246 8.742232 10.415550 8.629914 6.866063 48 H 7.054413 7.379913 8.513126 7.064600 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796698 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512212 4.146621 6.838980 4.231658 4.779715 22 C 6.655542 7.280627 1.367524 8.010961 8.550802 23 C 2.364913 2.384077 8.635267 1.385968 1.384972 24 C 7.900532 7.769769 1.475712 9.254051 9.142610 25 C 4.684385 4.172365 7.311611 5.295854 4.835219 26 C 9.124100 9.134303 2.510020 10.489376 10.501549 27 C 8.073702 7.529190 2.484021 9.380172 8.907315 28 C 10.313382 10.123057 3.780481 11.671351 11.503168 29 C 9.392484 8.694723 3.763646 10.680734 10.061196 30 C 10.434965 9.928170 4.269690 11.759688 11.305405 31 C 11.782697 11.147546 5.704853 13.092403 12.514318 32 H 2.751626 3.851077 4.310075 3.981715 4.821300 33 H 4.138235 4.472327 3.619659 5.461279 5.724295 34 H 2.923690 4.160114 4.698718 4.202662 5.157701 35 H 4.564433 3.834092 4.110045 5.586315 4.990231 36 H 3.375777 3.006450 5.356517 4.162739 3.855262 37 H 4.557377 4.631747 4.321671 5.525829 5.585496 38 H 3.997461 2.872393 4.913061 5.045464 4.186748 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413452 4.633256 7.090486 4.059995 5.146742 43 H 7.572826 8.317695 2.212357 8.917983 9.575032 44 H 5.568855 4.711396 8.037544 6.063855 5.265447 45 H 9.262021 9.535381 2.740327 10.627906 10.875470 46 H 7.296747 6.558386 2.673253 8.561053 7.928155 47 H 11.252745 11.158065 4.654797 12.618368 12.535892 48 H 9.717816 8.765440 4.630817 10.952219 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887798 0.000000 23 C 4.793444 8.844265 0.000000 24 C 7.842909 2.537896 9.783398 0.000000 25 C 2.091282 7.716045 5.337622 8.015675 0.000000 26 C 8.968579 3.031572 11.090635 1.400532 9.218910 27 C 7.911793 3.763488 9.721587 1.400280 7.722747 28 C 9.999022 4.411665 12.189178 2.421699 10.037900 29 C 9.059566 4.946479 10.951934 2.422017 8.677981 30 C 10.040955 5.207937 12.127687 2.794163 9.793569 31 C 11.272946 6.619144 13.399383 4.229348 10.874143 32 H 4.832729 4.221107 4.846567 5.693976 5.970464 33 H 3.238956 3.841550 6.110555 4.617358 3.884533 34 H 2.644532 4.519178 5.146458 5.957264 4.136236 35 H 6.343424 4.880605 5.735333 4.918560 6.513550 36 H 6.019909 5.791775 4.337559 6.413330 6.495717 37 H 6.910567 4.657023 5.955678 5.393446 7.551917 38 H 3.704686 5.656244 5.087379 5.588693 3.184521 39 H 4.595947 7.261575 3.369160 7.389755 4.182966 40 H 4.722155 8.516176 2.161388 9.973688 6.026409 41 H 5.584156 9.420608 2.144251 9.811965 5.309048 42 H 1.080325 6.935537 4.875558 8.213533 3.150641 43 H 7.626812 1.079885 9.814513 2.942678 8.520626 44 H 3.135540 8.553142 5.900936 8.605753 1.080410 45 H 9.184263 2.744568 11.344294 2.162199 9.659365 46 H 7.222015 4.025509 8.807307 2.146580 6.913817 47 H 10.899161 5.074820 13.184701 3.404353 11.000444 48 H 9.326944 5.884773 11.093187 3.404988 8.707419 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757487 4.828242 6.832119 6.066830 6.965436 34 H 7.023422 6.362523 8.230686 7.672607 8.517342 35 H 6.212374 4.762254 7.163734 5.942821 7.048787 36 H 7.669817 6.423033 8.738877 7.661712 8.736515 37 H 6.492507 5.654643 7.606948 6.901271 7.786397 38 H 6.948170 5.177810 7.789836 6.254151 7.489426 39 H 8.782793 6.971165 9.663795 8.044033 9.336563 40 H 11.150999 10.207376 12.381705 11.535196 12.558738 41 H 11.193708 9.449235 12.122570 10.524495 11.819401 42 H 9.270868 8.448429 10.383499 9.653816 10.558132 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812741 8.162285 10.524451 8.998415 10.153249 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279820 3.311405 0.000000 34 H 9.881646 2.593496 1.778245 0.000000 35 H 8.298133 3.058454 4.283796 4.731118 0.000000 36 H 10.024214 2.492585 4.743926 4.530577 1.775881 37 H 9.105294 2.474359 4.898115 4.856639 1.774419 38 H 8.656435 4.034875 2.572679 3.479114 3.481535 39 H 10.486970 4.306995 4.508514 4.617254 3.520161 40 H 13.918166 4.511761 6.141407 4.678063 6.461830 41 H 12.964756 5.797299 6.571439 6.157512 5.546186 42 H 11.838362 4.756451 3.632049 2.540603 6.742318 43 H 6.622805 5.156436 4.671908 5.293422 5.938708 44 H 11.138650 6.907503 4.774803 5.187902 7.120412 45 H 4.583630 6.828215 6.012138 7.076298 6.644644 46 H 4.597356 5.589823 4.283263 5.827563 3.960683 47 H 2.675805 8.947587 7.746677 9.088697 8.163811 48 H 2.675812 8.059965 6.517597 8.175676 6.188128 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815711 0.000000 39 H 3.152544 4.691467 2.393580 0.000000 40 H 4.970554 6.179397 6.022934 4.948347 0.000000 41 H 4.520236 6.286867 4.733695 2.493945 4.298062 42 H 6.245980 7.042938 4.522062 5.254061 4.318864 43 H 6.830356 5.623637 6.644729 8.319404 9.355922 44 H 7.183437 8.308055 3.708366 4.557558 6.825332 45 H 7.949725 6.655172 7.500107 9.294511 11.201762 46 H 5.631553 5.100205 4.219254 5.944308 9.440563 47 H 9.706804 8.492905 8.836097 10.724633 13.291463 48 H 7.932130 7.348984 6.309557 8.009298 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041903 0.000000 43 H 10.463811 7.606584 0.000000 44 H 5.539632 4.166563 9.360709 0.000000 45 H 11.637222 9.364651 2.295267 10.334923 0.000000 46 H 8.426105 7.827905 4.765971 7.323277 4.294920 47 H 13.175588 11.237037 4.714670 11.497250 2.454834 48 H 10.460063 10.014767 6.315969 8.904644 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292153075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870984449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3394 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2900 1143. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000564 -0.000003341 -0.000002312 2 9 0.000000350 -0.000002274 -0.000000364 3 9 -0.000000444 0.000001996 0.000000426 4 8 -0.000000303 0.000001613 0.000000545 5 7 0.000000212 -0.000000892 0.000003556 6 7 -0.000000097 -0.000000384 -0.000001625 7 7 0.000000052 0.000000615 0.000004533 8 7 0.000000042 -0.000000833 0.000005397 9 7 -0.000000313 0.000001916 -0.000000617 10 6 -0.000000137 0.000000189 0.000000298 11 6 0.000000038 -0.000000421 -0.000001747 12 6 0.000000209 -0.000001165 0.000001476 13 6 -0.000000242 0.000000572 0.000000174 14 6 -0.000000292 0.000001184 -0.000003081 15 6 0.000000182 -0.000001242 -0.000001887 16 6 0.000000221 -0.000000491 -0.000000305 17 6 -0.000000247 0.000002405 0.000000819 18 6 0.000000179 -0.000001502 -0.000001703 19 6 0.000000046 -0.000000191 0.000000038 20 6 -0.000000487 0.000002882 0.000000611 21 6 0.000000666 -0.000002012 0.000003978 22 6 0.000000545 -0.000003342 -0.000002083 23 6 -0.000000200 0.000001523 0.000000558 24 6 0.000000109 -0.000000796 -0.000001590 25 6 -0.000000027 0.000000902 0.000005496 26 6 0.000000411 -0.000001733 -0.000002003 27 6 -0.000000163 0.000000943 -0.000000928 28 6 0.000000148 -0.000001012 -0.000002015 29 6 -0.000000073 0.000001577 -0.000000410 30 6 -0.000000016 0.000000638 -0.000001084 31 6 -0.000000559 0.000001254 -0.000000592 32 1 0.000000269 -0.000001418 -0.000002175 33 1 0.000000290 -0.000001517 0.000001626 34 1 0.000000493 -0.000002508 0.000001006 35 1 -0.000000447 0.000002155 -0.000002707 36 1 -0.000000360 0.000001740 -0.000003046 37 1 -0.000000210 0.000000681 -0.000004440 38 1 -0.000000230 0.000001778 0.000001868 39 1 -0.000000553 0.000003434 0.000000813 40 1 0.000000204 -0.000001193 -0.000000194 41 1 -0.000000748 0.000004237 0.000000910 42 1 0.000000500 -0.000002856 0.000003710 43 1 0.000000716 -0.000004384 -0.000002342 44 1 -0.000000141 0.000001665 0.000006567 45 1 0.000000466 -0.000003100 -0.000002578 46 1 -0.000000325 0.000001659 -0.000000444 47 1 0.000000232 -0.000001859 -0.000002151 48 1 -0.000000533 0.000002906 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000125 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= 1.77D-11 DEPred=-1.90D-11 R=-9.33D-01 Trust test=-9.33D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00263 0.00333 0.00525 0.00659 Eigenvalues --- 0.00860 0.00937 0.01224 0.01404 0.01495 Eigenvalues --- 0.01683 0.01838 0.01955 0.02097 0.02103 Eigenvalues --- 0.02149 0.02160 0.02175 0.02193 0.02203 Eigenvalues --- 0.02208 0.02215 0.02219 0.02235 0.02253 Eigenvalues --- 0.02264 0.02278 0.02289 0.02316 0.02477 Eigenvalues --- 0.02516 0.02681 0.02751 0.03248 0.03900 Eigenvalues --- 0.04933 0.05230 0.05304 0.05561 0.05611 Eigenvalues --- 0.05696 0.05997 0.06377 0.06543 0.07022 Eigenvalues --- 0.07603 0.08321 0.08450 0.09313 0.12421 Eigenvalues --- 0.14570 0.15147 0.15502 0.15924 0.15970 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16035 0.16080 0.16151 0.16421 0.17052 Eigenvalues --- 0.17474 0.19525 0.20342 0.21965 0.22222 Eigenvalues --- 0.22806 0.22964 0.23197 0.23792 0.23973 Eigenvalues --- 0.24196 0.24695 0.24799 0.24995 0.25228 Eigenvalues --- 0.25513 0.25845 0.26091 0.26466 0.27351 Eigenvalues --- 0.28441 0.29062 0.29610 0.30347 0.31888 Eigenvalues --- 0.32498 0.32878 0.33697 0.34503 0.34523 Eigenvalues --- 0.34570 0.34588 0.34688 0.34868 0.35048 Eigenvalues --- 0.35393 0.35489 0.35534 0.35581 0.35651 Eigenvalues --- 0.35727 0.35783 0.36011 0.36059 0.36226 Eigenvalues --- 0.36407 0.40163 0.41383 0.42036 0.42637 Eigenvalues --- 0.42936 0.43506 0.44191 0.45828 0.46478 Eigenvalues --- 0.46612 0.46883 0.47434 0.47694 0.47847 Eigenvalues --- 0.47995 0.49009 0.49916 0.50164 0.51805 Eigenvalues --- 0.52517 0.53602 0.55141 0.56368 0.61025 Eigenvalues --- 0.64653 0.65520 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.14038843D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.30272 0.60657 0.09071 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 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-3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.679887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701316 2.596196 2 9 0 -3.549692 -0.999816 1.766528 3 9 0 -6.991857 -0.956870 -1.398986 4 8 0 -0.814830 0.236490 -1.265641 5 7 0 -2.119191 2.019126 0.700689 6 7 0 1.555772 -1.052688 0.249865 7 7 0 -1.848929 2.725769 -0.421575 8 7 0 -3.658777 3.572137 0.623508 9 7 0 8.633151 0.990304 -1.670488 10 6 0 -1.514149 -0.222366 -0.134583 11 6 0 -0.878715 -1.580853 0.288819 12 6 0 -1.367185 0.817517 1.004030 13 6 0 -2.998761 -0.433021 -0.467691 14 6 0 -0.818945 -2.561851 -0.886563 15 6 0 0.489500 -1.408399 0.897817 16 6 0 -3.943045 -0.806088 0.487339 17 6 0 -3.470910 -0.247492 -1.767020 18 6 0 2.659024 -0.984269 1.074837 19 6 0 -5.286138 -0.988404 0.208157 20 6 0 -4.810067 -0.419798 -2.100279 21 6 0 -3.203797 2.529747 1.300522 22 6 0 2.417584 -1.300377 2.383235 23 6 0 -5.695395 -0.787351 -1.100656 24 6 0 3.954074 -0.573986 0.498435 25 6 0 -2.799272 3.644587 -0.421962 26 6 0 5.152262 -0.726567 1.207345 27 6 0 3.990506 -0.017032 -0.785801 28 6 0 6.357691 -0.323872 0.655580 29 6 0 5.190538 0.387165 -1.349135 30 6 0 6.379750 0.236117 -0.627253 31 6 0 7.625949 0.652931 -1.204327 32 1 0 -1.530206 -1.997641 1.061674 33 1 0 -0.313034 1.081605 1.107527 34 1 0 -1.735206 0.429374 1.952616 35 1 0 -0.160318 -2.178858 -1.666825 36 1 0 -1.815097 -2.714639 -1.308501 37 1 0 -0.436389 -3.527068 -0.546701 38 1 0 -1.012706 1.183297 -1.366091 39 1 0 -2.758101 0.033326 -2.532450 40 1 0 -5.983043 -1.274865 0.985294 41 1 0 -5.163969 -0.273341 -3.113414 42 1 0 -3.613153 2.120623 2.212743 43 1 0 3.102499 -1.307200 3.218098 44 1 0 -2.866897 4.390560 -1.200574 45 1 0 5.152774 -1.174187 2.194896 46 1 0 3.064220 0.097102 -1.336124 47 1 0 7.280698 -0.446801 1.210487 48 1 0 5.210196 0.820054 -2.342825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755359 4.676626 0.000000 4 O 4.599890 4.266376 6.292659 0.000000 5 N 5.073727 3.506616 6.083426 2.957297 0.000000 6 N 2.560114 5.326239 8.705738 3.094914 4.810888 7 N 5.960633 4.643315 6.400537 2.824592 1.353463 8 N 7.159227 4.713931 5.975936 4.773203 2.188179 9 N 9.348039 12.813872 15.748209 9.486648 11.058654 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372484 2.392313 3.829917 12 C 3.663055 2.940652 6.368663 2.407092 1.449619 13 C 5.014797 2.369919 4.133588 2.419612 2.855133 14 C 3.920874 4.115316 6.398702 2.823902 5.019498 15 C 1.745048 4.151706 7.838998 3.014545 4.311850 16 C 5.234241 1.352251 3.588345 3.734385 3.369539 17 C 6.251302 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247146 9.962935 4.362998 5.656121 19 C 6.542571 2.333216 2.343797 4.864673 4.395155 20 C 7.400018 4.108183 2.353820 4.133915 4.586348 21 C 5.942860 3.576957 5.813196 4.189438 1.340487 22 C 1.715562 6.006584 10.146960 5.111238 5.867912 23 C 7.497683 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622066 11.115765 5.148911 6.606791 25 C 7.097819 5.188747 6.301250 4.032980 2.089253 26 C 4.705642 8.724181 12.422787 6.530645 7.789066 27 C 4.968937 8.020899 11.039547 4.835884 6.609386 28 C 6.079628 9.992364 13.521552 7.446486 8.794839 29 C 6.287199 9.382041 12.256414 6.007839 7.765128 30 C 6.759446 10.288417 13.446884 7.222848 8.784905 31 C 8.190484 11.681288 14.707468 8.451268 10.023139 32 H 2.775282 2.360253 6.080106 3.304466 4.075737 33 H 3.334521 3.904171 7.419209 2.568646 2.075250 34 H 3.346038 2.317233 6.386494 3.352831 2.059631 35 H 4.387965 4.966479 6.945137 2.534411 5.202440 36 H 4.787588 3.924951 5.467796 3.116333 5.151491 37 H 3.827549 4.629329 7.092706 3.850254 5.928581 38 H 5.212916 4.584276 6.350720 0.972466 2.488875 39 H 6.458438 4.491683 4.493319 2.328601 3.847701 40 H 6.948986 2.570443 2.608375 5.836208 5.085345 41 H 8.352835 5.191097 2.597624 4.752809 5.391981 42 H 5.822934 3.152820 5.825049 4.845588 2.128035 43 H 2.452447 6.815657 11.105685 6.150802 6.683401 44 H 8.043873 6.190804 6.756454 4.633736 3.130106 45 H 4.439305 8.714747 12.667095 7.041138 8.081546 46 H 4.898186 7.387388 10.111355 3.882194 5.891564 47 H 6.780267 10.858745 14.518105 8.493272 9.731321 48 H 7.108247 9.845524 12.366827 6.148318 8.026249 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979982 2.254793 0.000000 9 N 7.612547 10.697927 12.767921 0.000000 10 C 3.203381 2.980929 4.424069 10.334276 0.000000 11 C 2.491426 4.471350 5.864646 10.046160 1.558375 12 C 3.551072 2.430196 3.603350 10.353242 1.548997 13 C 4.652166 3.361874 4.203289 11.780236 1.536037 14 C 3.034522 5.407033 6.926094 10.127905 2.553815 15 C 1.297424 4.929542 6.487618 8.869556 2.546985 16 C 5.509464 4.205408 4.389556 12.885804 2.574306 17 C 5.475737 3.644355 4.509932 12.167569 2.548410 18 C 1.379284 6.027045 7.802509 6.864834 4.411187 19 C 6.842340 5.099613 4.859975 14.184189 3.864219 20 C 6.815250 4.634758 4.967901 13.523802 3.842657 21 C 6.049068 2.199935 1.323606 12.300819 3.533917 22 C 2.314160 6.502303 7.984999 7.766155 4.791664 23 C 7.380633 5.253424 5.111330 14.449637 4.328432 24 C 2.458210 6.738668 8.669573 5.389341 5.515960 25 C 6.440664 1.321884 1.355362 11.802726 4.085027 26 C 3.736022 7.974251 9.821107 4.831787 6.818799 27 C 2.841323 6.461781 8.566202 4.832345 5.546843 28 C 4.873828 8.820952 10.747537 3.509326 7.912049 29 C 4.223920 7.475529 9.609670 3.509791 6.841015 30 C 5.069627 8.599525 10.652017 2.595179 7.922536 31 C 6.470769 9.730502 11.798635 1.159993 9.244018 32 H 3.327947 4.961070 5.978732 10.940126 2.140769 33 H 2.963651 2.720368 4.198931 9.368027 2.164683 34 H 3.990790 3.305019 3.917093 10.997470 2.197734 35 H 2.808367 5.334550 7.110471 9.347123 2.829927 36 H 4.068580 5.512334 6.830474 11.091597 2.771296 37 H 3.275023 6.411622 7.883647 10.194415 3.500352 38 H 3.769354 1.992636 4.082494 9.652589 1.934928 39 H 5.246924 3.540005 4.826435 11.463831 2.713404 40 H 7.577859 5.922436 5.387627 15.027219 4.725769 41 H 7.554730 5.218251 5.569371 13.929801 4.711392 42 H 6.374997 3.227743 2.152822 12.896863 3.924966 43 H 3.356717 7.350422 8.732393 7.730777 5.807820 44 H 7.161894 2.101101 2.150388 12.001403 4.923956 45 H 4.091006 8.430862 10.131155 5.633759 7.126030 46 H 2.472407 5.646709 7.817591 5.650009 4.744178 47 H 5.836495 9.801986 11.669127 3.492051 8.899939 48 H 4.856338 7.560040 9.748425 3.492512 7.154005 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075543 0.000000 15 C 1.507525 2.900562 3.870909 2.495294 0.000000 16 C 3.166983 3.088383 1.393891 3.838009 4.492073 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672784 4.411554 5.890145 4.293265 2.217670 19 C 4.447795 4.387819 2.448942 4.861066 5.831811 20 C 4.744614 4.798032 2.438513 4.689408 6.168575 21 C 4.829760 2.528396 3.456388 6.032847 5.414020 22 C 3.915461 4.551061 6.181981 4.770536 2.436318 23 C 5.075499 5.073333 2.792495 5.193693 6.529358 24 C 4.941009 5.523378 7.021053 5.352713 3.585949 25 C 5.612394 3.475148 4.082741 6.531265 6.171750 26 C 6.160047 6.702889 8.326529 6.588477 4.722505 27 C 5.225864 5.710062 7.008858 5.442157 4.126441 28 C 7.353917 7.816514 9.424269 7.674038 5.972483 29 C 6.587247 6.980424 8.277335 6.710034 5.511135 30 C 7.538295 7.938143 9.403706 7.727682 6.302803 31 C 8.919001 9.261770 10.705437 9.041682 7.719909 32 H 1.093369 2.820462 2.635080 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184150 2.624530 34 H 2.746417 1.088995 2.863248 4.224677 3.072348 35 H 2.167545 4.191450 3.541557 1.090542 2.755587 36 H 2.171109 4.245533 2.704404 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780691 3.754836 39 H 3.754628 3.880244 2.130405 3.633760 4.938848 40 H 5.160704 5.067993 3.424296 5.641639 6.474511 41 H 5.625671 5.706038 3.422494 5.392158 7.024246 42 H 4.987941 2.864166 3.752773 6.272070 5.569092 43 H 4.950316 5.421679 7.181547 5.813787 3.495957 44 H 6.467529 4.458257 4.880722 7.254566 7.021151 45 H 6.338562 6.920615 8.607336 6.861664 4.845967 46 H 4.582872 5.062871 6.147760 4.727696 3.726421 47 H 8.289244 8.742254 10.415553 8.629906 6.866062 48 H 7.054414 7.379931 8.513125 7.064596 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796696 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512200 4.146592 6.839000 4.231642 4.779683 22 C 6.655550 7.280628 1.367524 8.010969 8.550805 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769766 1.475712 9.254055 9.142607 25 C 4.684394 4.172356 7.311614 5.295863 4.835212 26 C 9.124107 9.134300 2.510020 10.489382 10.501546 27 C 8.073705 7.529185 2.484021 9.380173 8.907309 28 C 10.313389 10.123054 3.780481 11.671356 11.503164 29 C 9.392487 8.694717 3.763646 10.680735 10.061188 30 C 10.434970 9.928164 4.269690 11.759690 11.305399 31 C 11.782702 11.147540 5.704853 13.092405 12.514310 32 H 2.751626 3.851086 4.310075 3.981717 4.821309 33 H 4.138236 4.472325 3.619673 5.461279 5.724293 34 H 2.923689 4.160109 4.698738 4.202660 5.157696 35 H 4.564421 3.834088 4.110042 5.586302 4.990225 36 H 3.375762 3.006455 5.356514 4.162723 3.855263 37 H 4.557368 4.631751 4.321666 5.525821 5.585498 38 H 3.997466 2.872397 4.913052 5.045470 4.186752 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413427 4.633219 7.090514 4.059962 5.146698 43 H 7.572836 8.317697 2.212357 8.917994 9.575036 44 H 5.568868 4.711392 8.037542 6.063869 5.265446 45 H 9.262028 9.535380 2.740327 10.627913 10.875470 46 H 7.296748 6.558379 2.673253 8.561052 7.928147 47 H 11.252752 11.158062 4.654798 12.618374 12.535888 48 H 9.717818 8.765432 4.630817 10.952218 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887819 0.000000 23 C 4.793418 8.844271 0.000000 24 C 7.842935 2.537896 9.783398 0.000000 25 C 2.091282 7.716047 5.337624 8.015682 0.000000 26 C 8.968611 3.031573 11.090637 1.400532 9.218921 27 C 7.911815 3.763488 9.721584 1.400280 7.722753 28 C 9.999058 4.411666 12.189178 2.421699 10.037915 29 C 9.059592 4.946479 10.951930 2.422017 8.677990 30 C 10.040988 5.207937 12.127685 2.794163 9.793582 31 C 11.272981 6.619144 13.399379 4.229348 10.874158 32 H 4.832722 4.221108 4.846573 5.693976 5.970464 33 H 3.238962 3.841556 6.110555 4.617379 3.884532 34 H 2.644534 4.519196 5.146454 5.957288 4.136237 35 H 6.343413 4.880604 5.735322 4.918555 6.513546 36 H 6.019891 5.791774 4.337551 6.413326 6.495715 37 H 6.910557 4.657020 5.955675 5.393437 7.551914 38 H 3.704678 5.656234 5.087385 5.588686 3.184516 39 H 4.595916 7.261573 3.369160 7.389749 4.182949 40 H 4.722145 8.516186 2.161388 9.973693 6.026423 41 H 5.584121 9.420610 2.144251 9.811959 5.309036 42 H 1.080325 6.935568 4.875516 8.213568 3.150641 43 H 7.626837 1.079885 9.814521 2.942678 8.520630 44 H 3.135540 8.553139 5.900945 8.605753 1.080410 45 H 9.184297 2.744569 11.344297 2.162199 9.659377 46 H 7.222029 4.025508 8.807302 2.146580 6.913818 47 H 10.899201 5.074821 13.184701 3.404353 11.000461 48 H 9.326967 5.884772 11.093181 3.404988 8.707427 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527795 8.391041 33 H 5.757509 4.828265 6.832144 6.066856 6.965463 34 H 7.023449 6.362545 8.230714 7.672631 8.517370 35 H 6.212367 4.762251 7.163727 5.942816 7.048780 36 H 7.669811 6.423031 8.738870 7.661708 8.736509 37 H 6.492495 5.654637 7.606935 6.901263 7.786386 38 H 6.948165 5.177804 7.789831 6.254147 7.489422 39 H 8.782787 6.971156 9.663788 8.044023 9.336553 40 H 11.151007 10.207379 12.381713 11.535199 12.558743 41 H 11.193703 9.449226 12.122562 10.524484 11.819390 42 H 9.270912 8.448459 10.383547 9.653851 10.558175 43 H 2.929469 4.299336 4.257899 5.300037 5.282890 44 H 9.812745 8.162284 10.524457 8.998417 10.153254 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279848 3.311400 0.000000 34 H 9.881674 2.593492 1.778245 0.000000 35 H 8.298125 3.058454 4.283803 4.731120 0.000000 36 H 10.024207 2.492585 4.743928 4.530572 1.775881 37 H 9.105281 2.474359 4.898117 4.856639 1.774419 38 H 8.656432 4.034875 2.572677 3.479113 3.481537 39 H 10.486959 4.307004 4.508511 4.617249 3.520163 40 H 13.918171 4.511762 6.141408 4.678062 6.461816 41 H 12.964744 5.797309 6.571437 6.157506 5.546182 42 H 11.838408 4.756440 3.632058 2.540606 6.742304 43 H 6.622805 5.156436 4.671913 5.293441 5.938706 44 H 11.138658 6.907504 4.774801 5.187903 7.120408 45 H 4.583630 6.828213 6.012157 7.076325 6.644637 46 H 4.597356 5.589825 4.283284 5.827581 3.960682 47 H 2.675805 8.947585 7.746702 9.088727 8.163802 48 H 2.675812 8.059965 6.517623 8.175699 6.188124 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980083 4.815712 0.000000 39 H 3.152558 4.691477 2.393581 0.000000 40 H 4.970535 6.179385 6.022941 4.948347 0.000000 41 H 4.520242 6.286873 4.733699 2.493945 4.298062 42 H 6.245953 7.042924 4.522053 5.254025 4.318836 43 H 6.830354 5.623633 6.644719 8.319402 9.355936 44 H 7.183439 8.308053 3.708362 4.557545 6.825352 45 H 7.949718 6.655160 7.500101 9.294506 11.201772 46 H 5.631553 5.100202 4.219247 5.944299 9.440564 47 H 9.706795 8.492890 8.836093 10.724626 13.291472 48 H 7.932127 7.348976 6.309554 8.009286 11.863965 41 42 43 44 45 41 H 0.000000 42 H 6.041857 0.000000 43 H 10.463814 7.606622 0.000000 44 H 5.539627 4.166563 9.360707 0.000000 45 H 11.637219 9.364698 2.295269 10.334929 0.000000 46 H 8.426095 7.827925 4.765970 7.323271 4.294920 47 H 13.175581 11.237089 4.714672 11.497259 2.454834 48 H 10.460049 10.014798 6.315968 8.904644 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290255982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869087086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2555 212. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000522 -0.000003454 -0.000002303 2 9 0.000000389 -0.000002252 -0.000000366 3 9 -0.000000297 0.000002015 0.000000485 4 8 -0.000000294 0.000001626 0.000000635 5 7 0.000000202 -0.000000866 0.000003219 6 7 0.000000046 -0.000000416 -0.000001590 7 7 -0.000000108 0.000000574 0.000003972 8 7 0.000000359 -0.000000789 0.000005725 9 7 -0.000000360 0.000001934 -0.000000547 10 6 0.000000042 0.000000164 0.000000154 11 6 0.000000040 -0.000000380 -0.000001792 12 6 0.000000308 -0.000001392 0.000001526 13 6 -0.000000051 0.000000699 0.000000197 14 6 -0.000000266 0.000001156 -0.000003092 15 6 0.000000194 -0.000001243 -0.000001836 16 6 0.000000066 -0.000000595 0.000000091 17 6 -0.000000450 0.000002396 0.000000518 18 6 0.000000239 -0.000001501 -0.000001822 19 6 -0.000000018 -0.000000148 -0.000000006 20 6 -0.000000499 0.000002850 0.000000706 21 6 0.000000269 -0.000001556 0.000004273 22 6 0.000000531 -0.000003257 -0.000002169 23 6 -0.000000279 0.000001584 0.000000325 24 6 0.000000126 -0.000000816 -0.000001530 25 6 0.000000071 0.000000560 0.000005587 26 6 0.000000230 -0.000001774 -0.000002057 27 6 -0.000000173 0.000000897 -0.000000804 28 6 0.000000110 -0.000001072 -0.000001777 29 6 -0.000000278 0.000001587 -0.000000540 30 6 -0.000000102 0.000000641 -0.000001062 31 6 -0.000000254 0.000001331 -0.000000778 32 1 0.000000188 -0.000001406 -0.000002147 33 1 0.000000314 -0.000001477 0.000001618 34 1 0.000000447 -0.000002566 0.000001105 35 1 -0.000000437 0.000002170 -0.000002708 36 1 -0.000000376 0.000001736 -0.000003046 37 1 -0.000000211 0.000000703 -0.000004435 38 1 -0.000000289 0.000001823 0.000001906 39 1 -0.000000558 0.000003376 0.000000791 40 1 0.000000204 -0.000001159 -0.000000184 41 1 -0.000000700 0.000004208 0.000000963 42 1 0.000000586 -0.000002842 0.000003748 43 1 0.000000718 -0.000004351 -0.000002312 44 1 -0.000000157 0.000001626 0.000006559 45 1 0.000000479 -0.000003067 -0.000002605 46 1 -0.000000303 0.000001635 -0.000000464 47 1 0.000000284 -0.000001823 -0.000002135 48 1 -0.000000506 0.000002911 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000040 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 57 DE= 1.41D-11 DEPred=-4.68D-11 R=-3.01D-01 Trust test=-3.01D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00314 0.00365 0.00515 0.00604 Eigenvalues --- 0.00855 0.00930 0.01167 0.01407 0.01499 Eigenvalues --- 0.01725 0.01862 0.01951 0.02092 0.02102 Eigenvalues --- 0.02145 0.02158 0.02166 0.02194 0.02204 Eigenvalues --- 0.02214 0.02215 0.02224 0.02235 0.02252 Eigenvalues --- 0.02264 0.02278 0.02288 0.02319 0.02469 Eigenvalues --- 0.02512 0.02681 0.02768 0.03211 0.03918 Eigenvalues --- 0.04944 0.05198 0.05286 0.05548 0.05611 Eigenvalues --- 0.05693 0.06012 0.06424 0.06536 0.06909 Eigenvalues --- 0.07637 0.08311 0.08447 0.09313 0.12346 Eigenvalues --- 0.14741 0.15177 0.15596 0.15940 0.15992 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16037 0.16089 0.16155 0.16397 0.17090 Eigenvalues --- 0.17528 0.19556 0.20028 0.21992 0.22226 Eigenvalues --- 0.22852 0.23011 0.23360 0.23925 0.24084 Eigenvalues --- 0.24194 0.24759 0.24832 0.25009 0.25189 Eigenvalues --- 0.25566 0.25857 0.26011 0.26572 0.27294 Eigenvalues --- 0.28418 0.28991 0.29644 0.30551 0.31916 Eigenvalues --- 0.32557 0.32848 0.33266 0.34514 0.34530 Eigenvalues --- 0.34598 0.34614 0.34683 0.34879 0.35102 Eigenvalues --- 0.35423 0.35489 0.35544 0.35580 0.35663 Eigenvalues --- 0.35746 0.35796 0.36024 0.36065 0.36232 Eigenvalues --- 0.36315 0.40343 0.41358 0.42055 0.42640 Eigenvalues --- 0.42992 0.43529 0.44456 0.45905 0.46291 Eigenvalues --- 0.46521 0.46830 0.47530 0.47741 0.47889 Eigenvalues --- 0.47969 0.49132 0.49974 0.50212 0.51983 Eigenvalues --- 0.52526 0.53623 0.55023 0.56419 0.61082 Eigenvalues --- 0.64582 0.65098 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.15330104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87720742D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 1.05840 D12 3.12152 0.00000 0.00000 0.00001 0.00001 3.12153 D13 1.97334 0.00000 0.00000 0.00002 0.00002 1.97337 D14 -2.22350 0.00000 0.00000 0.00002 0.00002 -2.22347 D15 -0.16036 0.00000 0.00000 0.00002 0.00002 -0.16034 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02901 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 -0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 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-3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D49 0.06364 0.00000 0.00000 0.00001 0.00001 0.06365 D50 1.14881 0.00000 0.00000 0.00001 0.00001 1.14882 D51 -1.99922 0.00000 0.00000 0.00001 0.00001 -1.99922 D52 -0.96988 0.00000 0.00000 0.00001 0.00001 -0.96988 D53 2.16527 0.00000 0.00000 0.00001 0.00001 2.16527 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07252 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22225 D65 -2.17097 -0.00000 0.00000 0.00000 0.00000 -2.17097 D66 0.95996 0.00000 0.00000 0.00001 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 -0.00000 0.00000 0.00000 0.00000 -2.92632 D90 0.21690 -0.00000 0.00000 0.00000 0.00000 0.21690 D91 0.22994 -0.00000 0.00000 0.00000 0.00000 0.22994 D92 -2.91003 0.00000 0.00000 0.00000 0.00000 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.002172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701333 2.596186 2 9 0 -3.549685 -0.999793 1.766535 3 9 0 -6.991867 -0.956860 -1.398963 4 8 0 -0.814834 0.236476 -1.265658 5 7 0 -2.119177 2.019123 0.700677 6 7 0 1.555770 -1.052696 0.249860 7 7 0 -1.848936 2.725755 -0.421599 8 7 0 -3.658748 3.572151 0.623524 9 7 0 8.633147 0.990335 -1.670463 10 6 0 -1.514148 -0.222373 -0.134595 11 6 0 -0.878718 -1.580862 0.288808 12 6 0 -1.367172 0.817512 1.004014 13 6 0 -2.998763 -0.433024 -0.467693 14 6 0 -0.818947 -2.561859 -0.886575 15 6 0 0.489497 -1.408410 0.897808 16 6 0 -3.943044 -0.806075 0.487345 17 6 0 -3.470917 -0.247506 -1.767022 18 6 0 2.659020 -0.984277 1.074834 19 6 0 -5.286140 -0.988387 0.208172 20 6 0 -4.810076 -0.419808 -2.100273 21 6 0 -3.203763 2.529761 1.300535 22 6 0 2.417578 -1.300390 2.383230 23 6 0 -5.695402 -0.787345 -1.100641 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799269 3.644583 -0.421969 26 6 0 5.152256 -0.726568 1.207350 27 6 0 3.990503 -0.017027 -0.785795 28 6 0 6.357685 -0.323865 0.655591 29 6 0 5.190535 0.387178 -1.349124 30 6 0 6.379746 0.236131 -0.627240 31 6 0 7.625944 0.652954 -1.204306 32 1 0 -1.530211 -1.997648 1.061661 33 1 0 -0.313019 1.081598 1.107500 34 1 0 -1.735184 0.429373 1.952605 35 1 0 -0.160317 -2.178868 -1.666835 36 1 0 -1.815099 -2.714644 -1.308516 37 1 0 -0.436396 -3.527078 -0.546712 38 1 0 -1.012717 1.183282 -1.366115 39 1 0 -2.758110 0.033300 -2.532458 40 1 0 -5.983043 -1.274835 0.985315 41 1 0 -5.163982 -0.273360 -3.113407 42 1 0 -3.613100 2.120647 2.212768 43 1 0 3.102491 -1.307213 3.218095 44 1 0 -2.866906 4.390551 -1.200585 45 1 0 5.152767 -1.174194 2.194898 46 1 0 3.064218 0.097107 -1.336120 47 1 0 7.280691 -0.446793 1.210499 48 1 0 5.210195 0.820073 -2.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755349 4.676626 0.000000 4 O 4.599897 4.266376 6.292658 0.000000 5 N 5.073727 3.506602 6.083425 2.957299 0.000000 6 N 2.560114 5.326235 8.705739 3.094919 4.810878 7 N 5.960642 4.643294 6.400517 2.824590 1.353463 8 N 7.159220 4.713919 5.975958 4.773215 2.188179 9 N 9.348038 12.813858 15.748216 9.486649 11.058625 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107312 6.372483 2.392313 3.829917 12 C 3.663055 2.940646 6.368664 2.407091 1.449619 13 C 5.014792 2.369920 4.133587 2.419612 2.855133 14 C 3.920873 4.115334 6.398710 2.823898 5.019499 15 C 1.745048 4.151704 7.838995 3.014551 4.311847 16 C 5.234233 1.352251 3.588345 3.734385 3.369532 17 C 6.251298 3.613608 3.610504 2.745975 3.613079 18 C 2.534346 6.247136 9.962933 4.363004 5.656109 19 C 6.542562 2.333216 2.343797 4.864672 4.395148 20 C 7.400011 4.108183 2.353820 4.133915 4.586354 21 C 5.942850 3.576949 5.813221 4.189448 1.340487 22 C 1.715562 6.006571 10.146952 5.111245 5.867904 23 C 7.497675 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622055 11.115765 5.148915 6.606773 25 C 7.097822 5.188728 6.301244 4.032987 2.089253 26 C 4.705642 8.724169 12.422786 6.530650 7.789049 27 C 4.968937 8.020889 11.039551 4.835886 6.609364 28 C 6.079628 9.992350 13.521553 7.446490 8.794818 29 C 6.287199 9.382029 12.256420 6.007840 7.765103 30 C 6.759446 10.288405 13.446888 7.222850 8.784880 31 C 8.190483 11.681274 14.707474 8.451270 10.023112 32 H 2.775282 2.360263 6.080099 3.304465 4.075739 33 H 3.334529 3.904168 7.419210 2.568643 2.075251 34 H 3.346028 2.317229 6.386498 3.352830 2.059631 35 H 4.387964 4.966494 6.945152 2.534408 5.202440 36 H 4.787588 3.924976 5.467806 3.116324 5.151492 37 H 3.827549 4.629347 7.092711 3.850251 5.928582 38 H 5.212929 4.584269 6.350710 0.972466 2.488879 39 H 6.458436 4.491683 4.493319 2.328602 3.847713 40 H 6.948975 2.570444 2.608374 5.836207 5.085335 41 H 8.352829 5.191097 2.597624 4.752809 5.391990 42 H 5.822914 3.152823 5.825094 4.845600 2.128035 43 H 2.452447 6.815642 11.105675 6.150809 6.683392 44 H 8.043880 6.190783 6.756438 4.633742 3.130106 45 H 4.439305 8.714734 12.667091 7.041144 8.081531 46 H 4.898186 7.387380 10.111362 3.882195 5.891543 47 H 6.780266 10.858731 14.518105 8.493276 9.731300 48 H 7.108246 9.845513 12.366836 6.148318 8.026222 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979974 2.254793 0.000000 9 N 7.612547 10.697916 12.767883 0.000000 10 C 3.203379 2.980925 4.424078 10.334270 0.000000 11 C 2.491426 4.471347 5.864652 10.046161 1.558375 12 C 3.551058 2.430197 3.603350 10.353215 1.548997 13 C 4.652166 3.361861 4.203303 11.780235 1.536037 14 C 3.034525 5.407027 6.926106 10.127914 2.553816 15 C 1.297424 4.929546 6.487616 8.869557 2.546985 16 C 5.509462 4.205388 4.389559 12.885798 2.574307 17 C 5.475739 3.644346 4.509963 12.167577 2.548410 18 C 1.379284 6.027049 7.802494 6.864833 4.411184 19 C 6.842339 5.099591 4.859982 14.184186 3.864219 20 C 6.815253 4.634745 4.967933 13.523812 3.842657 21 C 6.049055 2.199935 1.323606 12.300776 3.533926 22 C 2.314160 6.502311 7.984983 7.766154 4.791662 23 C 7.380634 5.253405 5.111351 14.449642 4.328432 24 C 2.458210 6.738668 8.669551 5.389340 5.515955 25 C 6.440664 1.321884 1.355362 11.802707 4.085030 26 C 3.736022 7.974253 9.821081 4.831787 6.818795 27 C 2.841323 6.461775 8.566179 4.832345 5.546837 28 C 4.873828 8.820950 10.747507 3.509326 7.912044 29 C 4.223921 7.475520 9.609642 3.509791 6.841009 30 C 5.069628 8.599519 10.651986 2.595179 7.922530 31 C 6.470770 9.730493 11.798600 1.159993 9.244012 32 H 3.327947 4.961067 5.978737 10.940127 2.140769 33 H 2.963635 2.720375 4.198928 9.367993 2.164683 34 H 3.990771 3.305020 3.917091 10.997436 2.197734 35 H 2.808369 5.334546 7.110485 9.347131 2.829928 36 H 4.068582 5.512323 6.830491 11.091606 2.771295 37 H 3.275029 6.411618 7.883658 10.194432 3.500352 38 H 3.769363 1.992636 4.082505 9.652592 1.934927 39 H 5.246927 3.540005 4.826473 11.463843 2.713404 40 H 7.577858 5.922412 5.387626 15.027213 4.725769 41 H 7.554733 5.218242 5.569411 13.929816 4.711392 42 H 6.374978 3.227743 2.152822 12.896808 3.924979 43 H 3.356717 7.350431 8.732373 7.730775 5.807819 44 H 7.161898 2.101101 2.150388 12.001394 4.923957 45 H 4.091006 8.430866 10.131131 5.633759 7.126027 46 H 2.472407 5.646700 7.817571 5.650009 4.744172 47 H 5.836495 9.801985 11.669096 3.492050 8.899934 48 H 4.856339 7.560027 9.748396 3.492512 7.153998 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900556 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838022 4.492071 17 C 3.567039 3.638495 1.394848 3.628272 4.912626 18 C 3.672783 4.411539 5.890142 4.293268 2.217670 19 C 4.447797 4.387818 2.448942 4.861079 5.831809 20 C 4.744611 4.798036 2.438513 4.689409 6.168573 21 C 4.829766 2.528396 3.456407 6.032859 5.414014 22 C 3.915461 4.551052 6.181977 4.770538 2.436318 23 C 5.075498 5.073334 2.792495 5.193701 6.529356 24 C 4.941010 5.523359 7.021051 5.352718 3.585949 25 C 5.612396 3.475148 4.082740 6.531268 6.171753 26 C 6.160047 6.702870 8.326527 6.588481 4.722505 27 C 5.225864 5.710039 7.008857 5.442163 4.126441 28 C 7.353917 7.816492 9.424267 7.674044 5.972483 29 C 6.587248 6.980399 8.277334 6.710041 5.511135 30 C 7.538296 7.938118 9.403704 7.727690 6.302803 31 C 8.919002 9.261743 10.705436 9.041691 7.719909 32 H 1.093370 2.820467 2.635075 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184146 2.624527 34 H 2.746416 1.088995 2.863251 4.224678 3.072336 35 H 2.167545 4.191447 3.541566 1.090542 2.755586 36 H 2.171109 4.245534 2.704410 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726292 38 H 3.224472 2.424240 2.713667 3.780686 3.754845 39 H 3.754621 3.880249 2.130405 3.633749 4.938847 40 H 5.160708 5.067991 3.424296 5.641656 6.474509 41 H 5.625666 5.706043 3.422494 5.392155 7.024244 42 H 4.987949 2.864166 3.752802 6.272088 5.569082 43 H 4.950316 5.421669 7.181542 5.813788 3.495956 44 H 6.467530 4.458258 4.880716 7.254567 7.021157 45 H 6.338562 6.920600 8.607332 6.861667 4.845967 46 H 4.582872 5.062848 6.147759 4.727702 3.726421 47 H 8.289245 8.742233 10.415551 8.629911 6.866062 48 H 7.054414 7.379904 8.513125 7.064605 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796697 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512209 4.146623 6.838978 4.231656 4.779717 22 C 6.655541 7.280626 1.367524 8.010960 8.550802 23 C 2.364913 2.384077 8.635267 1.385968 1.384972 24 C 7.900531 7.769769 1.475712 9.254051 9.142610 25 C 4.684382 4.172365 7.311612 5.295849 4.835218 26 C 9.124100 9.134303 2.510020 10.489376 10.501549 27 C 8.073701 7.529190 2.484021 9.380171 8.907316 28 C 10.313382 10.123058 3.780481 11.671351 11.503169 29 C 9.392483 8.694723 3.763646 10.680734 10.061197 30 C 10.434964 9.928170 4.269690 11.759687 11.305406 31 C 11.782697 11.147547 5.704853 13.092403 12.514319 32 H 2.751627 3.851076 4.310075 3.981715 4.821299 33 H 4.138234 4.472327 3.619657 5.461278 5.724295 34 H 2.923690 4.160115 4.698715 4.202663 5.157702 35 H 4.564436 3.834093 4.110043 5.586319 4.990233 36 H 3.375781 3.006448 5.356516 4.162743 3.855261 37 H 4.557380 4.631745 4.321672 5.525832 5.585495 38 H 3.997459 2.872390 4.913064 5.045461 4.186744 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413451 4.633259 7.090482 4.059995 5.146745 43 H 7.572826 8.317695 2.212357 8.917982 9.575032 44 H 5.568851 4.711395 8.037547 6.063849 5.265444 45 H 9.262021 9.535381 2.740326 10.627906 10.875470 46 H 7.296745 6.558386 2.673252 8.561052 7.928155 47 H 11.252745 11.158065 4.654797 12.618368 12.535892 48 H 9.717814 8.765441 4.630817 10.952218 10.099602 21 22 23 24 25 21 C 0.000000 22 C 6.887797 0.000000 23 C 4.793444 8.844264 0.000000 24 C 7.842906 2.537896 9.783398 0.000000 25 C 2.091282 7.716047 5.337619 8.015676 0.000000 26 C 8.968579 3.031572 11.090636 1.400532 9.218915 27 C 7.911786 3.763487 9.721588 1.400280 7.722742 28 C 9.999021 4.411665 12.189178 2.421699 10.037904 29 C 9.059558 4.946478 10.951935 2.422017 8.677976 30 C 10.040951 5.207936 12.127688 2.794162 9.793569 31 C 11.272940 6.619143 13.399383 4.229348 10.874142 32 H 4.832729 4.221107 4.846566 5.693976 5.970464 33 H 3.238956 3.841550 6.110555 4.617355 3.884534 34 H 2.644531 4.519176 5.146459 5.957261 4.136236 35 H 6.343425 4.880604 5.735336 4.918559 6.513551 36 H 6.019909 5.791775 4.337562 6.413330 6.495715 37 H 6.910567 4.657024 5.955679 5.393447 7.551917 38 H 3.704688 5.656248 5.087376 5.588696 3.184523 39 H 4.595950 7.261575 3.369160 7.389756 4.182968 40 H 4.722151 8.516175 2.161388 9.973687 6.026404 41 H 5.584158 9.420608 2.144251 9.811965 5.309048 42 H 1.080325 6.935534 4.875560 8.213529 3.150641 43 H 7.626811 1.079885 9.814513 2.942677 8.520629 44 H 3.135540 8.553145 5.900931 8.605755 1.080410 45 H 9.184267 2.744569 11.344294 2.162199 9.659372 46 H 7.222004 4.025508 8.807307 2.146580 6.913808 47 H 10.899163 5.074820 13.184701 3.404353 11.000450 48 H 9.326933 5.884772 11.093188 3.404988 8.707410 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757488 4.828234 6.832118 6.066822 6.965431 34 H 7.023421 6.362515 8.230684 7.672600 8.517337 35 H 6.212370 4.762257 7.163731 5.942824 7.048787 36 H 7.669815 6.423036 8.738875 7.661714 8.736515 37 H 6.492505 5.654649 7.606947 6.901277 7.786400 38 H 6.948175 5.177810 7.789840 6.254151 7.489428 39 H 8.782793 6.971165 9.663796 8.044034 9.336563 40 H 11.150999 10.207376 12.381705 11.535196 12.558738 41 H 11.193708 9.449237 12.122570 10.524497 11.819402 42 H 9.270867 8.448421 10.383497 9.653807 10.558126 43 H 2.929468 4.299336 4.257898 5.300036 5.282889 44 H 9.812747 8.162281 10.524456 8.998412 10.153250 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279814 3.311407 0.000000 34 H 9.881640 2.593497 1.778245 0.000000 35 H 8.298133 3.058454 4.283794 4.731118 0.000000 36 H 10.024214 2.492586 4.743926 4.530578 1.775881 37 H 9.105297 2.474359 4.898115 4.856639 1.774419 38 H 8.656436 4.034875 2.572681 3.479115 3.481533 39 H 10.486970 4.306993 4.508514 4.617255 3.520160 40 H 13.918166 4.511762 6.141407 4.678063 6.461835 41 H 12.964758 5.797298 6.571439 6.157513 5.546188 42 H 11.838355 4.756452 3.632049 2.540602 6.742319 43 H 6.622803 5.156436 4.671909 5.293420 5.938707 44 H 11.138651 6.907503 4.774805 5.187902 7.120413 45 H 4.583630 6.828213 6.012142 7.076299 6.644638 46 H 4.597356 5.589824 4.283250 5.827554 3.960690 47 H 2.675805 8.947586 7.746678 9.088696 8.163806 48 H 2.675812 8.059966 6.517586 8.175667 6.188133 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980070 4.815709 0.000000 39 H 3.152539 4.691464 2.393578 0.000000 40 H 4.970559 6.179401 6.022932 4.948347 0.000000 41 H 4.520234 6.286865 4.733692 2.493945 4.298061 42 H 6.245982 7.042938 4.522063 5.254065 4.318862 43 H 6.830356 5.623637 6.644733 8.319404 9.355922 44 H 7.183435 8.308054 3.708368 4.557560 6.825325 45 H 7.949721 6.655166 7.500113 9.294511 11.201762 46 H 5.631558 5.100214 4.219250 5.944309 9.440562 47 H 9.706801 8.492902 8.836102 10.724633 13.291463 48 H 7.932134 7.348992 6.309555 8.009299 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041907 0.000000 43 H 10.463811 7.606581 0.000000 44 H 5.539631 4.166563 9.360713 0.000000 45 H 11.637222 9.364653 2.295269 10.334933 0.000000 46 H 8.426107 7.827893 4.765969 7.323268 4.294920 47 H 13.175589 11.237036 4.714671 11.497258 2.454835 48 H 10.460065 10.014756 6.315967 8.904636 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293425706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872257020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3365 3147. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2416 722. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000589 -0.000003449 -0.000002272 2 9 0.000000364 -0.000002303 -0.000000386 3 9 -0.000000489 0.000001981 0.000000391 4 8 -0.000000329 0.000001719 0.000000527 5 7 0.000000109 -0.000000876 0.000003431 6 7 -0.000000071 -0.000000456 -0.000001633 7 7 0.000000187 0.000000663 0.000004540 8 7 0.000000014 -0.000000793 0.000005482 9 7 -0.000000455 0.000001846 -0.000000543 10 6 -0.000000153 0.000000211 0.000000282 11 6 0.000000040 -0.000000412 -0.000001724 12 6 0.000000217 -0.000001215 0.000001414 13 6 -0.000000235 0.000000574 0.000000365 14 6 -0.000000293 0.000001184 -0.000003030 15 6 0.000000198 -0.000001159 -0.000001944 16 6 0.000000314 -0.000000465 -0.000000326 17 6 -0.000000362 0.000002421 0.000000673 18 6 0.000000301 -0.000001478 -0.000001684 19 6 -0.000000069 -0.000000215 -0.000000049 20 6 -0.000000429 0.000002910 0.000000597 21 6 0.000000629 -0.000001971 0.000004014 22 6 0.000000509 -0.000003267 -0.000002157 23 6 -0.000000130 0.000001523 0.000000658 24 6 0.000000074 -0.000000793 -0.000001588 25 6 0.000000020 0.000000731 0.000005462 26 6 0.000000260 -0.000001732 -0.000002015 27 6 -0.000000194 0.000000859 -0.000000768 28 6 0.000000156 -0.000001118 -0.000001719 29 6 -0.000000371 0.000001608 -0.000000628 30 6 -0.000000254 0.000000527 -0.000000932 31 6 0.000000088 0.000001500 -0.000000918 32 1 0.000000235 -0.000001423 -0.000002168 33 1 0.000000272 -0.000001488 0.000001611 34 1 0.000000490 -0.000002537 0.000001037 35 1 -0.000000446 0.000002156 -0.000002717 36 1 -0.000000366 0.000001737 -0.000003045 37 1 -0.000000207 0.000000682 -0.000004436 38 1 -0.000000179 0.000001778 0.000001907 39 1 -0.000000577 0.000003432 0.000000825 40 1 0.000000228 -0.000001198 -0.000000179 41 1 -0.000000741 0.000004240 0.000000925 42 1 0.000000504 -0.000002879 0.000003710 43 1 0.000000709 -0.000004380 -0.000002332 44 1 -0.000000141 0.000001670 0.000006574 45 1 0.000000486 -0.000003066 -0.000002606 46 1 -0.000000287 0.000001659 -0.000000460 47 1 0.000000280 -0.000001840 -0.000002151 48 1 -0.000000494 0.000002905 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000127 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= -2.05D-11 DEPred=-1.00D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00177 0.00269 0.00335 0.00541 0.00699 Eigenvalues --- 0.00869 0.00933 0.01233 0.01410 0.01498 Eigenvalues --- 0.01715 0.01850 0.01967 0.02100 0.02104 Eigenvalues --- 0.02148 0.02160 0.02175 0.02195 0.02205 Eigenvalues --- 0.02211 0.02215 0.02221 0.02234 0.02254 Eigenvalues --- 0.02264 0.02279 0.02289 0.02318 0.02475 Eigenvalues --- 0.02514 0.02699 0.02856 0.03215 0.03910 Eigenvalues --- 0.04942 0.05251 0.05311 0.05558 0.05611 Eigenvalues --- 0.05695 0.06003 0.06440 0.06542 0.07095 Eigenvalues --- 0.07616 0.08316 0.08472 0.09312 0.12447 Eigenvalues --- 0.14556 0.15179 0.15499 0.15937 0.15976 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16008 Eigenvalues --- 0.16032 0.16081 0.16149 0.16428 0.17087 Eigenvalues --- 0.17537 0.19616 0.20179 0.21963 0.22209 Eigenvalues --- 0.22808 0.22949 0.23230 0.23848 0.23992 Eigenvalues --- 0.24214 0.24684 0.24798 0.24997 0.25229 Eigenvalues --- 0.25558 0.25856 0.26082 0.26506 0.27389 Eigenvalues --- 0.28415 0.29147 0.29714 0.30469 0.31915 Eigenvalues --- 0.32504 0.32896 0.33776 0.34513 0.34524 Eigenvalues --- 0.34583 0.34644 0.34701 0.34899 0.35049 Eigenvalues --- 0.35430 0.35489 0.35546 0.35578 0.35654 Eigenvalues --- 0.35735 0.35783 0.36015 0.36058 0.36210 Eigenvalues --- 0.36421 0.40520 0.41444 0.42056 0.42618 Eigenvalues --- 0.42961 0.43528 0.44103 0.45840 0.46424 Eigenvalues --- 0.46610 0.46877 0.47461 0.47727 0.47885 Eigenvalues --- 0.48013 0.49132 0.49921 0.50146 0.51896 Eigenvalues --- 0.52511 0.53607 0.55128 0.56411 0.61170 Eigenvalues --- 0.64699 0.65505 1.28826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.53541367D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21738 0.78262 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 0.00000 0.00000 2.14467 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 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A73 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 0.00000 2.09562 A78 2.08827 -0.00000 -0.00000 0.00000 0.00000 2.08827 A79 2.09988 0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D3 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84316 -0.00000 0.00001 0.00000 0.00001 -2.84315 D6 -0.75741 0.00000 0.00001 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0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.536273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701318 2.596193 2 9 0 -3.549690 -0.999814 1.766529 3 9 0 -6.991860 -0.956867 -1.398982 4 8 0 -0.814832 0.236488 -1.265644 5 7 0 -2.119189 2.019125 0.700688 6 7 0 1.555772 -1.052690 0.249863 7 7 0 -1.848932 2.725766 -0.421579 8 7 0 -3.658771 3.572141 0.623517 9 7 0 8.633152 0.990307 -1.670483 10 6 0 -1.514149 -0.222367 -0.134586 11 6 0 -0.878716 -1.580855 0.288815 12 6 0 -1.367183 0.817515 1.004027 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818945 -2.561851 -0.886568 15 6 0 0.489499 -1.408401 0.897814 16 6 0 -3.943044 -0.806087 0.487339 17 6 0 -3.470912 -0.247493 -1.767020 18 6 0 2.659023 -0.984270 1.074836 19 6 0 -5.286139 -0.988402 0.208160 20 6 0 -4.810069 -0.419798 -2.100278 21 6 0 -3.203790 2.529750 1.300528 22 6 0 2.417582 -1.300378 2.383234 23 6 0 -5.695397 -0.787350 -1.100653 24 6 0 3.954073 -0.573986 0.498435 25 6 0 -2.799272 3.644587 -0.421959 26 6 0 5.152260 -0.726560 1.207349 27 6 0 3.990507 -0.017039 -0.785803 28 6 0 6.357689 -0.323864 0.655586 29 6 0 5.190540 0.387158 -1.349136 30 6 0 6.379750 0.236118 -0.627251 31 6 0 7.625949 0.652933 -1.204323 32 1 0 -1.530207 -1.997643 1.061669 33 1 0 -0.313032 1.081603 1.107522 34 1 0 -1.735202 0.429372 1.952614 35 1 0 -0.160317 -2.178858 -1.666829 36 1 0 -1.815097 -2.714640 -1.308506 37 1 0 -0.436389 -3.527069 -0.546707 38 1 0 -1.012709 1.183296 -1.366096 39 1 0 -2.758104 0.033324 -2.532452 40 1 0 -5.983043 -1.274861 0.985297 41 1 0 -5.163972 -0.273341 -3.113412 42 1 0 -3.613141 2.120628 2.212752 43 1 0 3.102496 -1.307201 3.218098 44 1 0 -2.866899 4.390560 -1.200572 45 1 0 5.152771 -1.174174 2.194903 46 1 0 3.064222 0.097090 -1.336129 47 1 0 7.280695 -0.446787 1.210496 48 1 0 5.210199 0.820043 -2.342828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599891 4.266376 6.292658 0.000000 5 N 5.073724 3.506614 6.083426 2.957297 0.000000 6 N 2.560114 5.326238 8.705738 3.094916 4.810887 7 N 5.960633 4.643311 6.400532 2.824591 1.353463 8 N 7.159222 4.713931 5.975944 4.773207 2.188179 9 N 9.348039 12.813870 15.748212 9.486650 11.058651 10 C 3.851061 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372484 2.392313 3.829917 12 C 3.663053 2.940651 6.368663 2.407092 1.449619 13 C 5.014795 2.369920 4.133587 2.419612 2.855133 14 C 3.920875 4.115320 6.398705 2.823901 5.019498 15 C 1.745048 4.151705 7.838998 3.014547 4.311850 16 C 5.234238 1.352251 3.588345 3.734385 3.369538 17 C 6.251301 3.613608 3.610504 2.745974 3.613073 18 C 2.534346 6.247144 9.962935 4.363000 5.656119 19 C 6.542568 2.333216 2.343797 4.864673 4.395154 20 C 7.400016 4.108183 2.353820 4.133914 4.586349 21 C 5.942855 3.576958 5.813203 4.189441 1.340487 22 C 1.715562 6.006580 10.146958 5.111239 5.867908 23 C 7.497681 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622064 11.115765 5.148913 6.606788 25 C 7.097817 5.188745 6.301250 4.032982 2.089253 26 C 4.705642 8.724178 12.422787 6.530646 7.789060 27 C 4.968937 8.020898 11.039549 4.835887 6.609387 28 C 6.079628 9.992360 13.521553 7.446488 8.794833 29 C 6.287199 9.382040 12.256416 6.007841 7.765129 30 C 6.759447 10.288415 13.446886 7.222850 8.784902 31 C 8.190484 11.681286 14.707470 8.451270 10.023136 32 H 2.775282 2.360255 6.080105 3.304466 4.075738 33 H 3.334520 3.904170 7.419209 2.568646 2.075251 34 H 3.346034 2.317232 6.386494 3.352831 2.059631 35 H 4.387966 4.966482 6.945140 2.534410 5.202440 36 H 4.787589 3.924956 5.467799 3.116331 5.151491 37 H 3.827551 4.629333 7.092708 3.850253 5.928582 38 H 5.212917 4.584275 6.350718 0.972466 2.488876 39 H 6.458437 4.491683 4.493319 2.328601 3.847702 40 H 6.948983 2.570443 2.608375 5.836208 5.085343 41 H 8.352834 5.191097 2.597624 4.752809 5.391982 42 H 5.822927 3.152824 5.825061 4.845592 2.128035 43 H 2.452447 6.815653 11.105682 6.150803 6.683396 44 H 8.043872 6.190801 6.756452 4.633738 3.130106 45 H 4.439305 8.714742 12.667094 7.041139 8.081537 46 H 4.898186 7.387390 10.111358 3.882198 5.891570 47 H 6.780267 10.858741 14.518105 8.493273 9.731312 48 H 7.108247 9.845524 12.366831 6.148322 8.026252 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979981 2.254793 0.000000 9 N 7.612547 10.697928 12.767915 0.000000 10 C 3.203381 2.980928 4.424072 10.334276 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551070 2.430197 3.603350 10.353239 1.548997 13 C 4.652167 3.361871 4.203294 11.780237 1.536037 14 C 3.034522 5.407032 6.926098 10.127906 2.553815 15 C 1.297424 4.929543 6.487618 8.869556 2.546985 16 C 5.509464 4.205404 4.389560 12.885804 2.574306 17 C 5.475739 3.644352 4.509941 12.167573 2.548410 18 C 1.379284 6.027046 7.802505 6.864834 4.411186 19 C 6.842340 5.099608 4.859980 14.184190 3.864219 20 C 6.815252 4.634754 4.967910 13.523806 3.842657 21 C 6.049066 2.199935 1.323606 12.300812 3.533920 22 C 2.314160 6.502304 7.984993 7.766155 4.791663 23 C 7.380634 5.253419 5.111337 14.449639 4.328432 24 C 2.458210 6.738669 8.669568 5.389341 5.515959 25 C 6.440665 1.321884 1.355362 11.802725 4.085029 26 C 3.736022 7.974249 9.821097 4.831787 6.818798 27 C 2.841322 6.461787 8.566203 4.832345 5.546844 28 C 4.873829 8.820950 10.747528 3.509326 7.912048 29 C 4.223920 7.475534 9.609671 3.509791 6.841016 30 C 5.069627 8.599527 10.652012 2.595179 7.922536 31 C 6.470769 9.730504 11.798630 1.159993 9.244018 32 H 3.327947 4.961069 5.978734 10.940126 2.140769 33 H 2.963649 2.720370 4.198930 9.368022 2.164683 34 H 3.990787 3.305019 3.917093 10.997465 2.197734 35 H 2.808367 5.334549 7.110475 9.347124 2.829927 36 H 4.068581 5.512332 6.830480 11.091598 2.771296 37 H 3.275024 6.411621 7.883651 10.194416 3.500352 38 H 3.769357 1.992636 4.082497 9.652592 1.934928 39 H 5.246926 3.540003 4.826444 11.463835 2.713404 40 H 7.577859 5.922431 5.387630 15.027219 4.725769 41 H 7.554732 5.218247 5.569381 13.929806 4.711392 42 H 6.374993 3.227743 2.152822 12.896854 3.924970 43 H 3.356717 7.350422 8.732385 7.730777 5.807819 44 H 7.161896 2.101101 2.150388 12.001405 4.923957 45 H 4.091007 8.430857 10.131141 5.633759 7.126028 46 H 2.472406 5.646719 7.817597 5.650009 4.744180 47 H 5.836495 9.801982 11.669115 3.492051 8.899937 48 H 4.856338 7.560048 9.748429 3.492512 7.154006 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838012 4.492072 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672784 4.411550 5.890144 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861069 5.831810 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829762 2.528396 3.456394 6.032851 5.414018 22 C 3.915461 4.551058 6.181979 4.770537 2.436318 23 C 5.075499 5.073332 2.792495 5.193696 6.529358 24 C 4.941010 5.523375 7.021053 5.352714 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171750 26 C 6.160048 6.702883 8.326529 6.588480 4.722505 27 C 5.225864 5.710062 7.008859 5.442155 4.126440 28 C 7.353917 7.816508 9.424269 7.674041 5.972483 29 C 6.587247 6.980423 8.277336 6.710032 5.511134 30 C 7.538295 7.938140 9.403706 7.727683 6.302803 31 C 8.919002 9.261766 10.705438 9.041683 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184149 2.624529 34 H 2.746417 1.088995 2.863248 4.224678 3.072345 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424237 2.713672 3.780690 3.754838 39 H 3.754627 3.880244 2.130405 3.633759 4.938848 40 H 5.160705 5.067993 3.424296 5.641643 6.474510 41 H 5.625670 5.706039 3.422494 5.392159 7.024246 42 H 4.987944 2.864166 3.752782 6.272075 5.569090 43 H 4.950316 5.421675 7.181545 5.813788 3.495956 44 H 6.467530 4.458257 4.880722 7.254567 7.021153 45 H 6.338564 6.920607 8.607334 6.861669 4.845968 46 H 4.582871 5.062874 6.147762 4.727691 3.726420 47 H 8.289245 8.742247 10.415553 8.629909 6.866062 48 H 7.054413 7.379932 8.513128 7.064593 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512205 4.146600 6.838995 4.231648 4.779692 22 C 6.655547 7.280627 1.367524 8.010967 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769768 1.475712 9.254054 9.142608 25 C 4.684393 4.172359 7.311614 5.295861 4.835214 26 C 9.124105 9.134301 2.510020 10.489380 10.501547 27 C 8.073706 7.529187 2.484021 9.380174 8.907312 28 C 10.313387 10.123055 3.780481 11.671355 11.503166 29 C 9.392488 8.694720 3.763646 10.680736 10.061192 30 C 10.434970 9.928167 4.269690 11.759691 11.305401 31 C 11.782702 11.147543 5.704853 13.092406 12.514314 32 H 2.751626 3.851084 4.310075 3.981717 4.821307 33 H 4.138235 4.472326 3.619670 5.461279 5.724293 34 H 2.923689 4.160110 4.698733 4.202661 5.157697 35 H 4.564424 3.834090 4.110043 5.586306 4.990227 36 H 3.375766 3.006455 5.356515 4.162728 3.855264 37 H 4.557371 4.631751 4.321667 5.525824 5.585499 38 H 3.997465 2.872395 4.913055 5.045468 4.186750 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413435 4.633229 7.090507 4.059973 5.146710 43 H 7.572833 8.317696 2.212357 8.917990 9.575035 44 H 5.568866 4.711394 8.037543 6.063867 5.265447 45 H 9.262026 9.535380 2.740327 10.627911 10.875470 46 H 7.296750 6.558383 2.673253 8.561054 7.928150 47 H 11.252750 11.158063 4.654797 12.618373 12.535890 48 H 9.717819 8.765436 4.630817 10.952220 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793426 8.844269 0.000000 24 C 7.842929 2.537896 9.783398 0.000000 25 C 2.091282 7.716045 5.337624 8.015682 0.000000 26 C 8.968601 3.031572 11.090637 1.400532 9.218917 27 C 7.911815 3.763488 9.721586 1.400280 7.722757 28 C 9.999047 4.411665 12.189179 2.421699 10.037910 29 C 9.059591 4.946479 10.951933 2.422017 8.677994 30 C 10.040982 5.207937 12.127686 2.794163 9.793582 31 C 11.272975 6.619144 13.399381 4.229348 10.874158 32 H 4.832725 4.221108 4.846572 5.693976 5.970465 33 H 3.238960 3.841553 6.110555 4.617375 3.884532 34 H 2.644533 4.519190 5.146455 5.957283 4.136237 35 H 6.343416 4.880605 5.735325 4.918556 6.513547 36 H 6.019897 5.791774 4.337554 6.413327 6.495716 37 H 6.910560 4.657022 5.955677 5.393439 7.551916 38 H 3.704680 5.656236 5.087383 5.588689 3.184518 39 H 4.595924 7.261573 3.369160 7.389751 4.182953 40 H 4.722149 8.516183 2.161388 9.973692 6.026420 41 H 5.584130 9.420609 2.144251 9.811961 5.309039 42 H 1.080325 6.935558 4.875528 8.213560 3.150641 43 H 7.626828 1.079885 9.814519 2.942678 8.520627 44 H 3.135540 8.553139 5.900943 8.605755 1.080410 45 H 9.184283 2.744568 11.344297 2.162199 9.659369 46 H 7.222034 4.025509 8.807304 2.146580 6.913827 47 H 10.899188 5.074820 13.184701 3.404353 11.000454 48 H 9.326969 5.884773 11.093184 3.404988 8.707434 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757502 4.828264 6.832137 6.066854 6.965458 34 H 7.023441 6.362543 8.230707 7.672629 8.517364 35 H 6.212370 4.762248 7.163730 5.942814 7.048781 36 H 7.669814 6.423029 8.738873 7.661706 8.736510 37 H 6.492500 5.654634 7.606939 6.901260 7.786387 38 H 6.948166 5.177810 7.789833 6.254152 7.489426 39 H 8.782789 6.971159 9.663791 8.044027 9.336557 40 H 11.151004 10.207380 12.381711 11.535200 12.558743 41 H 11.193705 9.449230 12.122565 10.524488 11.819394 42 H 9.270899 8.448456 10.383533 9.653847 10.558166 43 H 2.929468 4.299337 4.257899 5.300038 5.282890 44 H 9.812742 8.162290 10.524455 8.998423 10.153256 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279843 3.311401 0.000000 34 H 9.881669 2.593493 1.778245 0.000000 35 H 8.298126 3.058454 4.283801 4.731120 0.000000 36 H 10.024208 2.492585 4.743928 4.530574 1.775881 37 H 9.105282 2.474359 4.898117 4.856639 1.774419 38 H 8.656435 4.034875 2.572678 3.479114 3.481536 39 H 10.486963 4.307002 4.508511 4.617250 3.520163 40 H 13.918171 4.511762 6.141408 4.678062 6.461820 41 H 12.964748 5.797307 6.571437 6.157507 5.546184 42 H 11.838398 4.756444 3.632056 2.540605 6.742308 43 H 6.622805 5.156436 4.671910 5.293435 5.938708 44 H 11.138660 6.907505 4.774802 5.187903 7.120410 45 H 4.583630 6.828214 6.012148 7.076315 6.644642 46 H 4.597356 5.589824 4.283286 5.827583 3.960677 47 H 2.675805 8.947586 7.746694 9.088718 8.163806 48 H 2.675812 8.059965 6.517623 8.175698 6.188120 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152556 4.691475 2.393580 0.000000 40 H 4.970540 6.179389 6.022939 4.948347 0.000000 41 H 4.520242 6.286872 4.733697 2.493945 4.298062 42 H 6.245961 7.042929 4.522056 5.254035 4.318845 43 H 6.830355 5.623635 6.644721 8.319402 9.355932 44 H 7.183439 8.308055 3.708364 4.557548 6.825348 45 H 7.949723 6.655167 7.500101 9.294508 11.201769 46 H 5.631549 5.100196 4.219255 5.944303 9.440566 47 H 9.706799 8.492896 8.836093 10.724628 13.291469 48 H 7.932124 7.348972 6.309560 8.009291 11.863967 41 42 43 44 45 41 H 0.000000 42 H 6.041869 0.000000 43 H 10.463813 7.606610 0.000000 44 H 5.539628 4.166563 9.360705 0.000000 45 H 11.637220 9.364681 2.295267 10.334923 0.000000 46 H 8.426099 7.827927 4.765971 7.323283 4.294920 47 H 13.175584 11.237073 4.714671 11.497254 2.454834 48 H 10.460054 10.014797 6.315970 8.904654 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290019558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868850777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 468. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3028 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3506 2980. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000561 -0.000003482 -0.000002297 2 9 0.000000387 -0.000002258 -0.000000392 3 9 -0.000000326 0.000002006 0.000000472 4 8 -0.000000263 0.000001659 0.000000633 5 7 0.000000247 -0.000000934 0.000003265 6 7 0.000000052 -0.000000415 -0.000001625 7 7 -0.000000046 0.000000597 0.000004083 8 7 0.000000306 -0.000000741 0.000005697 9 7 -0.000000374 0.000001928 -0.000000544 10 6 -0.000000018 0.000000198 0.000000151 11 6 0.000000039 -0.000000411 -0.000001764 12 6 0.000000278 -0.000001347 0.000001512 13 6 -0.000000101 0.000000679 0.000000230 14 6 -0.000000269 0.000001171 -0.000003069 15 6 0.000000158 -0.000001212 -0.000001850 16 6 0.000000070 -0.000000575 -0.000000002 17 6 -0.000000409 0.000002387 0.000000572 18 6 0.000000225 -0.000001525 -0.000001800 19 6 0.000000034 -0.000000150 0.000000031 20 6 -0.000000496 0.000002858 0.000000684 21 6 0.000000321 -0.000001607 0.000004209 22 6 0.000000526 -0.000003228 -0.000002155 23 6 -0.000000279 0.000001582 0.000000363 24 6 0.000000112 -0.000000804 -0.000001548 25 6 0.000000005 0.000000569 0.000005542 26 6 0.000000242 -0.000001774 -0.000002033 27 6 -0.000000177 0.000000886 -0.000000797 28 6 0.000000155 -0.000001094 -0.000001736 29 6 -0.000000338 0.000001614 -0.000000584 30 6 -0.000000170 0.000000603 -0.000001012 31 6 -0.000000150 0.000001368 -0.000000824 32 1 0.000000194 -0.000001398 -0.000002163 33 1 0.000000298 -0.000001476 0.000001617 34 1 0.000000461 -0.000002559 0.000001085 35 1 -0.000000434 0.000002167 -0.000002719 36 1 -0.000000367 0.000001743 -0.000003042 37 1 -0.000000215 0.000000700 -0.000004430 38 1 -0.000000276 0.000001790 0.000001915 39 1 -0.000000574 0.000003367 0.000000798 40 1 0.000000197 -0.000001159 -0.000000187 41 1 -0.000000712 0.000004208 0.000000944 42 1 0.000000589 -0.000002851 0.000003750 43 1 0.000000710 -0.000004360 -0.000002319 44 1 -0.000000148 0.000001621 0.000006564 45 1 0.000000485 -0.000003080 -0.000002622 46 1 -0.000000292 0.000001650 -0.000000456 47 1 0.000000284 -0.000001835 -0.000002150 48 1 -0.000000501 0.000002923 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000022 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= 3.09D-11 DEPred=-4.54D-11 R=-6.82D-01 Trust test=-6.82D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00186 0.00317 0.00367 0.00508 0.00603 Eigenvalues --- 0.00855 0.00935 0.01167 0.01410 0.01499 Eigenvalues --- 0.01723 0.01864 0.01954 0.02091 0.02101 Eigenvalues --- 0.02144 0.02158 0.02166 0.02194 0.02205 Eigenvalues --- 0.02214 0.02215 0.02224 0.02235 0.02253 Eigenvalues --- 0.02265 0.02278 0.02288 0.02320 0.02468 Eigenvalues --- 0.02512 0.02688 0.02797 0.03223 0.03923 Eigenvalues --- 0.04947 0.05221 0.05291 0.05543 0.05611 Eigenvalues --- 0.05693 0.06029 0.06437 0.06539 0.06916 Eigenvalues --- 0.07643 0.08306 0.08454 0.09316 0.12369 Eigenvalues --- 0.14742 0.15117 0.15589 0.15941 0.15983 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16035 0.16088 0.16153 0.16403 0.17098 Eigenvalues --- 0.17498 0.19653 0.20063 0.21989 0.22236 Eigenvalues --- 0.22845 0.23018 0.23384 0.23939 0.24061 Eigenvalues --- 0.24188 0.24759 0.24824 0.25004 0.25169 Eigenvalues --- 0.25615 0.25866 0.26064 0.26579 0.27320 Eigenvalues --- 0.28476 0.28998 0.29724 0.30612 0.31926 Eigenvalues --- 0.32618 0.32853 0.33381 0.34516 0.34530 Eigenvalues --- 0.34591 0.34612 0.34683 0.34887 0.35094 Eigenvalues --- 0.35424 0.35490 0.35545 0.35585 0.35666 Eigenvalues --- 0.35752 0.35790 0.36023 0.36060 0.36255 Eigenvalues --- 0.36315 0.40394 0.41337 0.42043 0.42635 Eigenvalues --- 0.43009 0.43530 0.44460 0.45945 0.46339 Eigenvalues --- 0.46536 0.46828 0.47507 0.47753 0.47886 Eigenvalues --- 0.47972 0.49202 0.50013 0.50264 0.51976 Eigenvalues --- 0.52521 0.53625 0.55041 0.56460 0.61165 Eigenvalues --- 0.64629 0.65087 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.28481952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78632 0.21368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.880664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701316 2.596196 2 9 0 -3.549690 -0.999812 1.766531 3 9 0 -6.991859 -0.956872 -1.398981 4 8 0 -0.814831 0.236485 -1.265644 5 7 0 -2.119189 2.019127 0.700684 6 7 0 1.555772 -1.052689 0.249866 7 7 0 -1.848928 2.725767 -0.421583 8 7 0 -3.658773 3.572141 0.623502 9 7 0 8.633151 0.990310 -1.670484 10 6 0 -1.514149 -0.222367 -0.134585 11 6 0 -0.878716 -1.580854 0.288820 12 6 0 -1.367184 0.817517 1.004026 13 6 0 -2.998762 -0.433023 -0.467691 14 6 0 -0.818946 -2.561853 -0.886561 15 6 0 0.489499 -1.408399 0.897818 16 6 0 -3.943044 -0.806086 0.487341 17 6 0 -3.470911 -0.247496 -1.767020 18 6 0 2.659024 -0.984269 1.074837 19 6 0 -5.286138 -0.988403 0.208161 20 6 0 -4.810069 -0.419803 -2.100277 21 6 0 -3.203793 2.529751 1.300518 22 6 0 2.417584 -1.300377 2.383235 23 6 0 -5.695396 -0.787353 -1.100653 24 6 0 3.954073 -0.573985 0.498435 25 6 0 -2.799269 3.644587 -0.421970 26 6 0 5.152263 -0.726583 1.207339 27 6 0 3.990503 -0.017015 -0.785792 28 6 0 6.357692 -0.323886 0.655576 29 6 0 5.190535 0.387183 -1.349126 30 6 0 6.379749 0.236120 -0.627250 31 6 0 7.625948 0.652936 -1.204323 32 1 0 -1.530207 -1.997640 1.061675 33 1 0 -0.313032 1.081606 1.107522 34 1 0 -1.735204 0.429377 1.952614 35 1 0 -0.160319 -2.178862 -1.666823 36 1 0 -1.815098 -2.714643 -1.308498 37 1 0 -0.436390 -3.527070 -0.546697 38 1 0 -1.012707 1.183293 -1.366096 39 1 0 -2.758103 0.033320 -2.532451 40 1 0 -5.983043 -1.274861 0.985299 41 1 0 -5.163971 -0.273348 -3.113412 42 1 0 -3.613148 2.120629 2.212740 43 1 0 3.102499 -1.307200 3.218098 44 1 0 -2.866894 4.390558 -1.200584 45 1 0 5.152776 -1.174216 2.194884 46 1 0 3.064216 0.097131 -1.336111 47 1 0 7.280701 -0.446827 1.210477 48 1 0 5.210192 0.820086 -2.342810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599892 4.266376 6.292659 0.000000 5 N 5.073729 3.506616 6.083427 2.957297 0.000000 6 N 2.560114 5.326238 8.705738 3.094915 4.810886 7 N 5.960635 4.643315 6.400537 2.824592 1.353463 8 N 7.159228 4.713933 5.975940 4.773204 2.188179 9 N 9.348039 12.813870 15.748211 9.486649 11.058648 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372483 2.392313 3.829917 12 C 3.663057 2.940652 6.368663 2.407092 1.449619 13 C 5.014797 2.369919 4.133588 2.419612 2.855134 14 C 3.920873 4.115317 6.398703 2.823902 5.019498 15 C 1.745048 4.151705 7.838997 3.014546 4.311850 16 C 5.234240 1.352251 3.588345 3.734385 3.369540 17 C 6.251302 3.613608 3.610504 2.745975 3.613073 18 C 2.534346 6.247144 9.962935 4.362999 5.656120 19 C 6.542570 2.333216 2.343797 4.864673 4.395155 20 C 7.400017 4.108183 2.353820 4.133915 4.586349 21 C 5.942861 3.576958 5.813199 4.189438 1.340487 22 C 1.715562 6.006582 10.146959 5.111240 5.867912 23 C 7.497682 3.587469 1.341101 4.989527 4.889827 24 C 3.981616 7.622064 11.115765 5.148911 6.606788 25 C 7.097820 5.188748 6.301253 4.032981 2.089253 26 C 4.705642 8.724181 12.422787 6.530647 7.789071 27 C 4.968936 8.020895 11.039547 4.835882 6.609373 28 C 6.079628 9.992363 13.521553 7.446488 8.794842 29 C 6.287198 9.382037 12.256415 6.007837 7.765116 30 C 6.759446 10.288415 13.446885 7.222848 8.784900 31 C 8.190483 11.681286 14.707469 8.451269 10.023134 32 H 2.775282 2.360253 6.080105 3.304466 4.075738 33 H 3.334523 3.904170 7.419210 2.568646 2.075250 34 H 3.346039 2.317233 6.386493 3.352831 2.059631 35 H 4.387965 4.966480 6.945138 2.534410 5.202440 36 H 4.787587 3.924953 5.467796 3.116332 5.151491 37 H 3.827548 4.629330 7.092706 3.850254 5.928581 38 H 5.212918 4.584276 6.350720 0.972466 2.488875 39 H 6.458439 4.491683 4.493320 2.328601 3.847701 40 H 6.948985 2.570443 2.608375 5.836208 5.085345 41 H 8.352835 5.191097 2.597624 4.752809 5.391982 42 H 5.822935 3.152821 5.825052 4.845589 2.128035 43 H 2.452448 6.815656 11.105684 6.150803 6.683401 44 H 8.043875 6.190805 6.756457 4.633737 3.130106 45 H 4.439305 8.714748 12.667094 7.041142 8.081556 46 H 4.898185 7.387383 10.111356 3.882189 5.891543 47 H 6.780267 10.858746 14.518105 8.493275 9.731328 48 H 7.108246 9.845519 12.366828 6.148315 8.026230 6 7 8 9 10 6 N 0.000000 7 N 5.130258 0.000000 8 N 6.979980 2.254793 0.000000 9 N 7.612547 10.697922 12.767913 0.000000 10 C 3.203381 2.980929 4.424070 10.334276 0.000000 11 C 2.491426 4.471350 5.864647 10.046161 1.558375 12 C 3.551070 2.430197 3.603350 10.353238 1.548997 13 C 4.652166 3.361874 4.203291 11.780236 1.536037 14 C 3.034523 5.407033 6.926095 10.127908 2.553815 15 C 1.297424 4.929542 6.487618 8.869556 2.546985 16 C 5.509463 4.205408 4.389558 12.885803 2.574306 17 C 5.475737 3.644355 4.509935 12.167571 2.548410 18 C 1.379284 6.027045 7.802508 6.864833 4.411186 19 C 6.842339 5.099613 4.859978 14.184189 3.864219 20 C 6.815251 4.634758 4.967904 13.523804 3.842657 21 C 6.049066 2.199935 1.323606 12.300812 3.533917 22 C 2.314160 6.502305 7.984999 7.766154 4.791664 23 C 7.380633 5.253424 5.111334 14.449638 4.328432 24 C 2.458210 6.738666 8.669569 5.389341 5.515959 25 C 6.440663 1.321884 1.355363 11.802719 4.085028 26 C 3.736021 7.974257 9.821112 4.831787 6.818800 27 C 2.841324 6.461769 8.566187 4.832345 5.546840 28 C 4.873827 8.820956 10.747540 3.509326 7.912050 29 C 4.223921 7.475517 9.609655 3.509791 6.841012 30 C 5.069627 8.599521 10.652011 2.595179 7.922535 31 C 6.470770 9.730498 11.798628 1.159993 9.244018 32 H 3.327947 4.961070 5.978733 10.940127 2.140769 33 H 2.963649 2.720368 4.198931 9.368022 2.164683 34 H 3.990788 3.305019 3.917093 10.997466 2.197734 35 H 2.808368 5.334549 7.110472 9.347126 2.829927 36 H 4.068581 5.512334 6.830476 11.091601 2.771296 37 H 3.275024 6.411622 7.883649 10.194419 3.500352 38 H 3.769354 1.992636 4.082494 9.652588 1.934928 39 H 5.246925 3.540005 4.826438 11.463834 2.713404 40 H 7.577859 5.922436 5.387630 15.027218 4.725769 41 H 7.554730 5.218251 5.569374 13.929804 4.711392 42 H 6.374995 3.227743 2.152822 12.896856 3.924967 43 H 3.356717 7.350424 8.732393 7.730775 5.807821 44 H 7.161893 2.101101 2.150388 12.001397 4.923957 45 H 4.091004 8.430874 10.131167 5.633760 7.126032 46 H 2.472410 5.646686 7.817567 5.650009 4.744172 47 H 5.836493 9.801994 11.669135 3.492051 8.899941 48 H 4.856340 7.560020 9.748402 3.492512 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166983 3.088383 1.393891 3.838010 4.492072 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672783 4.411552 5.890144 4.293265 2.217670 19 C 4.447795 4.387819 2.448942 4.861067 5.831810 20 C 4.744614 4.798033 2.438513 4.689408 6.168575 21 C 4.829761 2.528396 3.456390 6.032848 5.414019 22 C 3.915461 4.551062 6.181981 4.770536 2.436318 23 C 5.075499 5.073333 2.792495 5.193694 6.529358 24 C 4.941010 5.523376 7.021053 5.352714 3.585949 25 C 5.612395 3.475148 4.082743 6.531265 6.171750 26 C 6.160045 6.702892 8.326530 6.588472 4.722504 27 C 5.225866 5.710052 7.008856 5.442164 4.126441 28 C 7.353916 7.816516 9.424270 7.674035 5.972482 29 C 6.587249 6.980415 8.277333 6.710041 5.511135 30 C 7.538295 7.938139 9.403706 7.727685 6.302803 31 C 8.919002 9.261766 10.705437 9.041685 7.719909 32 H 1.093370 2.820463 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184150 2.624530 34 H 2.746417 1.088995 2.863248 4.224678 3.072347 35 H 2.167545 4.191450 3.541558 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780691 3.754837 39 H 3.754627 3.880244 2.130405 3.633760 4.938848 40 H 5.160704 5.067993 3.424296 5.641640 6.474510 41 H 5.625670 5.706039 3.422494 5.392158 7.024246 42 H 4.987942 2.864166 3.752775 6.272071 5.569091 43 H 4.950316 5.421679 7.181547 5.813787 3.495957 44 H 6.467529 4.458257 4.880723 7.254566 7.021151 45 H 6.338559 6.920623 8.607337 6.861655 4.845965 46 H 4.582875 5.062855 6.147757 4.727710 3.726422 47 H 8.289243 8.742259 10.415555 8.629900 6.866061 48 H 7.054416 7.379918 8.513124 7.064607 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146594 6.838998 4.231645 4.779686 22 C 6.655549 7.280628 1.367524 8.010968 8.550805 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769767 1.475712 9.254054 9.142607 25 C 4.684395 4.172358 7.311614 5.295864 4.835214 26 C 9.124107 9.134301 2.510020 10.489382 10.501547 27 C 8.073703 7.529185 2.484021 9.380171 8.907310 28 C 10.313389 10.123055 3.780481 11.671356 11.503165 29 C 9.392485 8.694717 3.763646 10.680734 10.061190 30 C 10.434969 9.928166 4.269690 11.759690 11.305400 31 C 11.782702 11.147542 5.704853 13.092405 12.514312 32 H 2.751626 3.851085 4.310075 3.981717 4.821308 33 H 4.138236 4.472326 3.619672 5.461279 5.724294 34 H 2.923688 4.160109 4.698736 4.202660 5.157696 35 H 4.564422 3.834089 4.110042 5.586304 4.990225 36 H 3.375764 3.006455 5.356514 4.162725 3.855263 37 H 4.557369 4.631750 4.321666 5.525822 5.585498 38 H 3.997466 2.872397 4.913053 5.045470 4.186752 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413429 4.633221 7.090512 4.059965 5.146701 43 H 7.572835 8.317698 2.212357 8.917993 9.575036 44 H 5.568869 4.711394 8.037542 6.063871 5.265449 45 H 9.262029 9.535380 2.740326 10.627913 10.875469 46 H 7.296744 6.558379 2.673252 8.561050 7.928148 47 H 11.252753 11.158063 4.654797 12.618375 12.535890 48 H 9.717815 8.765433 4.630817 10.952216 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887819 0.000000 23 C 4.793421 8.844270 0.000000 24 C 7.842931 2.537896 9.783398 0.000000 25 C 2.091282 7.716048 5.337626 8.015680 0.000000 26 C 8.968616 3.031574 11.090637 1.400531 9.218927 27 C 7.911802 3.763486 9.721584 1.400280 7.722739 28 C 9.999060 4.411666 12.189179 2.421699 10.037919 29 C 9.059578 4.946477 10.951930 2.422017 8.677976 30 C 10.040982 5.207936 12.127685 2.794162 9.793577 31 C 11.272975 6.619143 13.399380 4.229348 10.874153 32 H 4.832723 4.221108 4.846572 5.693976 5.970464 33 H 3.238962 3.841556 6.110555 4.617376 3.884532 34 H 2.644534 4.519196 5.146454 5.957285 4.136237 35 H 6.343413 4.880604 5.735323 4.918556 6.513545 36 H 6.019892 5.791773 4.337552 6.413327 6.495716 37 H 6.910558 4.657020 5.955675 5.393439 7.551915 38 H 3.704678 5.656236 5.087385 5.588686 3.184516 39 H 4.595918 7.261574 3.369160 7.389750 4.182950 40 H 4.722147 8.516185 2.161388 9.973692 6.026424 41 H 5.584123 9.420610 2.144251 9.811960 5.309038 42 H 1.080325 6.935567 4.875519 8.213564 3.150641 43 H 7.626836 1.079885 9.814521 2.942677 8.520631 44 H 3.135540 8.553141 5.900947 8.605751 1.080410 45 H 9.184309 2.744571 11.344297 2.162199 9.659390 46 H 7.222007 4.025506 8.807301 2.146580 6.913794 47 H 10.899208 5.074821 13.184702 3.404353 11.000470 48 H 9.326947 5.884771 11.093181 3.404988 8.707404 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527797 8.391041 33 H 5.757513 4.828252 6.832146 6.066844 6.965458 34 H 7.023452 6.362535 8.230715 7.672622 8.517365 35 H 6.212363 4.762260 7.163724 5.942824 7.048783 36 H 7.669807 6.423038 8.738867 7.661715 8.736511 37 H 6.492489 5.654647 7.606931 6.901272 7.786388 38 H 6.948169 5.177799 7.789835 6.254142 7.489422 39 H 8.782789 6.971157 9.663790 8.044025 9.336555 40 H 11.151006 10.207377 12.381713 11.535197 12.558742 41 H 11.193703 9.449228 12.122563 10.524486 11.819393 42 H 9.270916 8.448445 10.383548 9.653837 10.558169 43 H 2.929470 4.299333 4.257900 5.300034 5.282888 44 H 9.812752 8.162270 10.524462 8.998402 10.153250 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279842 3.311400 0.000000 34 H 9.881669 2.593493 1.778245 0.000000 35 H 8.298128 3.058454 4.283802 4.731120 0.000000 36 H 10.024210 2.492585 4.743928 4.530573 1.775881 37 H 9.105285 2.474359 4.898117 4.856639 1.774419 38 H 8.656432 4.034875 2.572678 3.479113 3.481536 39 H 10.486962 4.307003 4.508512 4.617249 3.520163 40 H 13.918170 4.511761 6.141408 4.678062 6.461817 41 H 12.964747 5.797308 6.571437 6.157506 5.546183 42 H 11.838401 4.756442 3.632058 2.540606 6.742305 43 H 6.622803 5.156436 4.671914 5.293441 5.938706 44 H 11.138652 6.907505 4.774801 5.187903 7.120408 45 H 4.583631 6.828210 6.012167 7.076332 6.644628 46 H 4.597356 5.589827 4.283262 5.827566 3.960700 47 H 2.675805 8.947584 7.746708 9.088731 8.163796 48 H 2.675812 8.059968 6.517606 8.175686 6.188137 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815712 0.000000 39 H 3.152557 4.691476 2.393581 0.000000 40 H 4.970537 6.179386 6.022941 4.948347 0.000000 41 H 4.520242 6.286872 4.733699 2.493945 4.298062 42 H 6.245955 7.042925 4.522053 5.254027 4.318839 43 H 6.830354 5.623633 6.644721 8.319403 9.355934 44 H 7.183439 8.308054 3.708363 4.557547 6.825353 45 H 7.949709 6.655146 7.500108 9.294507 11.201772 46 H 5.631566 5.100221 4.219235 5.944300 9.440561 47 H 9.706790 8.492882 8.836098 10.724627 13.291472 48 H 7.932138 7.348991 6.309545 8.009288 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041860 0.000000 43 H 10.463814 7.606621 0.000000 44 H 5.539629 4.166563 9.360708 0.000000 45 H 11.637218 9.364708 2.295275 10.334942 0.000000 46 H 8.426097 7.827904 4.765966 7.323247 4.294920 47 H 13.175582 11.237095 4.714674 11.497269 2.454835 48 H 10.460052 10.014778 6.315965 8.904621 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290263064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869094194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2801 2462. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000556 -0.000003466 -0.000002320 2 9 0.000000384 -0.000002256 -0.000000357 3 9 -0.000000356 0.000002008 0.000000460 4 8 -0.000000288 0.000001663 0.000000640 5 7 0.000000163 -0.000000928 0.000003257 6 7 -0.000000040 -0.000000423 -0.000001612 7 7 0.000000011 0.000000432 0.000004111 8 7 0.000000262 -0.000000759 0.000005664 9 7 -0.000000296 0.000001948 -0.000000582 10 6 -0.000000063 0.000000152 0.000000209 11 6 0.000000007 -0.000000335 -0.000001767 12 6 0.000000257 -0.000001301 0.000001481 13 6 -0.000000152 0.000000669 0.000000205 14 6 -0.000000257 0.000001146 -0.000003091 15 6 0.000000243 -0.000001255 -0.000001875 16 6 0.000000115 -0.000000550 -0.000000123 17 6 -0.000000339 0.000002397 0.000000689 18 6 0.000000168 -0.000001535 -0.000001789 19 6 0.000000063 -0.000000156 0.000000050 20 6 -0.000000501 0.000002866 0.000000652 21 6 0.000000501 -0.000001606 0.000004155 22 6 0.000000523 -0.000003263 -0.000002089 23 6 -0.000000260 0.000001574 0.000000409 24 6 0.000000118 -0.000000796 -0.000001551 25 6 -0.000000074 0.000000661 0.000005657 26 6 0.000000374 -0.000001727 -0.000001999 27 6 -0.000000154 0.000000906 -0.000000933 28 6 0.000000124 -0.000000956 -0.000001909 29 6 -0.000000102 0.000001521 -0.000000478 30 6 -0.000000030 0.000000660 -0.000001097 31 6 -0.000000553 0.000001236 -0.000000636 32 1 0.000000216 -0.000001387 -0.000002168 33 1 0.000000286 -0.000001484 0.000001620 34 1 0.000000475 -0.000002547 0.000001063 35 1 -0.000000438 0.000002164 -0.000002709 36 1 -0.000000360 0.000001738 -0.000003041 37 1 -0.000000212 0.000000696 -0.000004438 38 1 -0.000000274 0.000001795 0.000001897 39 1 -0.000000578 0.000003380 0.000000781 40 1 0.000000197 -0.000001167 -0.000000193 41 1 -0.000000721 0.000004218 0.000000931 42 1 0.000000570 -0.000002826 0.000003740 43 1 0.000000717 -0.000004350 -0.000002314 44 1 -0.000000144 0.000001620 0.000006560 45 1 0.000000459 -0.000003030 -0.000002561 46 1 -0.000000312 0.000001586 -0.000000477 47 1 0.000000237 -0.000001785 -0.000002117 48 1 -0.000000523 0.000002851 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000081 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= -6.18D-11 DEPred=-1.88D-12 R= 3.29D+01 Trust test= 3.29D+01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00317 0.00345 0.00585 0.00598 Eigenvalues --- 0.00874 0.00924 0.01251 0.01421 0.01513 Eigenvalues --- 0.01726 0.01869 0.01951 0.02094 0.02102 Eigenvalues --- 0.02148 0.02160 0.02172 0.02196 0.02205 Eigenvalues --- 0.02214 0.02215 0.02225 0.02239 0.02256 Eigenvalues --- 0.02264 0.02279 0.02289 0.02322 0.02477 Eigenvalues --- 0.02514 0.02690 0.02860 0.03149 0.03936 Eigenvalues --- 0.04952 0.05201 0.05269 0.05553 0.05612 Eigenvalues --- 0.05694 0.05997 0.06420 0.06521 0.07022 Eigenvalues --- 0.07650 0.08318 0.08562 0.09304 0.12371 Eigenvalues --- 0.14531 0.15290 0.15706 0.15944 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16026 Eigenvalues --- 0.16033 0.16077 0.16157 0.16438 0.17099 Eigenvalues --- 0.17699 0.19710 0.19899 0.21971 0.22217 Eigenvalues --- 0.22812 0.22920 0.23355 0.23924 0.24093 Eigenvalues --- 0.24315 0.24733 0.24820 0.25000 0.25110 Eigenvalues --- 0.25497 0.25849 0.26017 0.26652 0.27296 Eigenvalues --- 0.28473 0.29114 0.29778 0.30693 0.31971 Eigenvalues --- 0.32516 0.32782 0.33666 0.34514 0.34527 Eigenvalues --- 0.34587 0.34617 0.34715 0.34925 0.35046 Eigenvalues --- 0.35446 0.35490 0.35544 0.35582 0.35655 Eigenvalues --- 0.35734 0.35822 0.36031 0.36080 0.36227 Eigenvalues --- 0.36396 0.40273 0.41432 0.42062 0.42626 Eigenvalues --- 0.42918 0.43546 0.44219 0.45810 0.46516 Eigenvalues --- 0.46747 0.46841 0.47564 0.47719 0.47938 Eigenvalues --- 0.47989 0.49125 0.49986 0.50089 0.52093 Eigenvalues --- 0.52503 0.53615 0.55152 0.56455 0.61257 Eigenvalues --- 0.64937 0.65318 1.28922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.67171097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19356 0.80644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 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1.89216 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07387 0.00000 -0.00000 0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 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0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 0.00000 -0.00000 1.93000 D64 -1.22225 -0.00000 -0.00000 0.00000 0.00000 -1.22225 D65 -2.17097 -0.00000 -0.00000 0.00000 -0.00000 -2.17097 D66 0.95996 0.00000 -0.00000 0.00000 0.00000 0.95997 D67 -0.10475 -0.00000 -0.00000 0.00000 -0.00000 -0.10475 D68 3.02618 0.00000 -0.00000 0.00000 0.00000 3.02618 D69 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 -0.00000 0.00000 -0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 -0.00000 0.00000 0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 -0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 -0.00000 -0.00002 -0.00000 -0.00002 -2.92633 D90 0.21691 -0.00000 -0.00002 -0.00000 -0.00002 0.21689 D91 0.22995 -0.00000 -0.00002 -0.00000 -0.00002 0.22994 D92 -2.91001 -0.00000 -0.00002 -0.00000 -0.00002 -2.91003 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000015 0.000004 NO Predicted change in Energy=-2.492140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701327 2.596188 2 9 0 -3.549688 -0.999801 1.766532 3 9 0 -6.991864 -0.956863 -1.398971 4 8 0 -0.814834 0.236481 -1.265653 5 7 0 -2.119182 2.019124 0.700682 6 7 0 1.555771 -1.052694 0.249861 7 7 0 -1.848936 2.725759 -0.421591 8 7 0 -3.658756 3.572148 0.623524 9 7 0 8.633149 0.990324 -1.670470 10 6 0 -1.514148 -0.222370 -0.134592 11 6 0 -0.878717 -1.580859 0.288810 12 6 0 -1.367176 0.817513 1.004019 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818946 -2.561856 -0.886574 15 6 0 0.489497 -1.408407 0.897810 16 6 0 -3.943044 -0.806079 0.487343 17 6 0 -3.470915 -0.247501 -1.767021 18 6 0 2.659021 -0.984274 1.074835 19 6 0 -5.286140 -0.988393 0.208167 20 6 0 -4.810074 -0.419805 -2.100275 21 6 0 -3.203772 2.529758 1.300534 22 6 0 2.417579 -1.300385 2.383231 23 6 0 -5.695400 -0.787347 -1.100646 24 6 0 3.954071 -0.573987 0.498436 25 6 0 -2.799270 3.644585 -0.421964 26 6 0 5.152257 -0.726563 1.207351 27 6 0 3.990505 -0.017034 -0.785799 28 6 0 6.357687 -0.323862 0.655590 29 6 0 5.190538 0.387168 -1.349130 30 6 0 6.379748 0.236126 -0.627244 31 6 0 7.625946 0.652946 -1.204313 32 1 0 -1.530209 -1.997647 1.061664 33 1 0 -0.313024 1.081600 1.107509 34 1 0 -1.735191 0.429372 1.952609 35 1 0 -0.160317 -2.178864 -1.666834 36 1 0 -1.815098 -2.714642 -1.308513 37 1 0 -0.436393 -3.527074 -0.546711 38 1 0 -1.012714 1.183288 -1.366107 39 1 0 -2.758108 0.033309 -2.532456 40 1 0 -5.983043 -1.274845 0.985308 41 1 0 -5.163978 -0.273353 -3.113409 42 1 0 -3.613115 2.120640 2.212764 43 1 0 3.102492 -1.307208 3.218096 44 1 0 -2.866904 4.390555 -1.200578 45 1 0 5.152768 -1.174182 2.194902 46 1 0 3.064221 0.097096 -1.336126 47 1 0 7.280692 -0.446787 1.210500 48 1 0 5.210197 0.820057 -2.342820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599895 4.266376 6.292658 0.000000 5 N 5.073725 3.506606 6.083426 2.957298 0.000000 6 N 2.560114 5.326237 8.705739 3.094918 4.810882 7 N 5.960639 4.643300 6.400523 2.824591 1.353463 8 N 7.159220 4.713924 5.975955 4.773213 2.188179 9 N 9.348039 12.813863 15.748215 9.486650 11.058636 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372483 2.392313 3.829917 12 C 3.663054 2.940648 6.368664 2.407091 1.449619 13 C 5.014793 2.369920 4.133587 2.419612 2.855133 14 C 3.920874 4.115329 6.398708 2.823899 5.019498 15 C 1.745048 4.151705 7.838996 3.014549 4.311848 16 C 5.234235 1.352251 3.588345 3.734385 3.369534 17 C 6.251299 3.613608 3.610504 2.745975 3.613077 18 C 2.534346 6.247140 9.962934 4.363002 5.656113 19 C 6.542564 2.333216 2.343797 4.864673 4.395150 20 C 7.400013 4.108183 2.353820 4.133915 4.586353 21 C 5.942851 3.576953 5.813217 4.189446 1.340487 22 C 1.715562 6.006575 10.146954 5.111243 5.867906 23 C 7.497677 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622059 11.115766 5.148914 6.606779 25 C 7.097820 5.188734 6.301247 4.032986 2.089253 26 C 4.705642 8.724172 12.422787 6.530648 7.789052 27 C 4.968937 8.020893 11.039551 4.835887 6.609375 28 C 6.079628 9.992355 13.521554 7.446489 8.794824 29 C 6.287199 9.382034 12.256419 6.007841 7.765115 30 C 6.759446 10.288409 13.446888 7.222850 8.784889 31 C 8.190484 11.681279 14.707473 8.451270 10.023122 32 H 2.775282 2.360261 6.080101 3.304465 4.075738 33 H 3.334525 3.904169 7.419210 2.568644 2.075251 34 H 3.346030 2.317230 6.386497 3.352830 2.059631 35 H 4.387965 4.966490 6.945147 2.534409 5.202440 36 H 4.787588 3.924969 5.467804 3.116327 5.151492 37 H 3.827550 4.629343 7.092710 3.850252 5.928582 38 H 5.212924 4.584271 6.350714 0.972466 2.488878 39 H 6.458436 4.491683 4.493319 2.328602 3.847709 40 H 6.948978 2.570443 2.608374 5.836207 5.085338 41 H 8.352831 5.191097 2.597624 4.752809 5.391987 42 H 5.822918 3.152824 5.825084 4.845598 2.128035 43 H 2.452447 6.815646 11.105678 6.150807 6.683393 44 H 8.043876 6.190789 6.756444 4.633741 3.130106 45 H 4.439305 8.714737 12.667093 7.041142 8.081532 46 H 4.898186 7.387385 10.111361 3.882197 5.891557 47 H 6.780266 10.858735 14.518105 8.493275 9.731303 48 H 7.108247 9.845519 12.366835 6.148321 8.026236 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979977 2.254793 0.000000 9 N 7.612547 10.697922 12.767896 0.000000 10 C 3.203380 2.980926 4.424077 10.334273 0.000000 11 C 2.491426 4.471348 5.864651 10.046161 1.558375 12 C 3.551063 2.430197 3.603350 10.353225 1.548997 13 C 4.652166 3.361864 4.203301 11.780236 1.536037 14 C 3.034523 5.407028 6.926104 10.127911 2.553815 15 C 1.297424 4.929545 6.487617 8.869557 2.546985 16 C 5.509463 4.205393 4.389560 12.885801 2.574307 17 C 5.475739 3.644348 4.509957 12.167576 2.548410 18 C 1.379284 6.027048 7.802498 6.864834 4.411185 19 C 6.842340 5.099597 4.859983 14.184188 3.864219 20 C 6.815252 4.634748 4.967927 13.523810 3.842657 21 C 6.049060 2.199935 1.323606 12.300790 3.533925 22 C 2.314160 6.502308 7.984986 7.766154 4.791663 23 C 7.380634 5.253410 5.111348 14.449641 4.328432 24 C 2.458210 6.738669 8.669557 5.389341 5.515957 25 C 6.440664 1.321884 1.355362 11.802715 4.085029 26 C 3.736022 7.974251 9.821086 4.831787 6.818796 27 C 2.841322 6.461782 8.566190 4.832345 5.546841 28 C 4.873829 8.820950 10.747514 3.509326 7.912046 29 C 4.223920 7.475528 9.609655 3.509791 6.841013 30 C 5.069628 8.599523 10.651996 2.595179 7.922532 31 C 6.470770 9.730498 11.798612 1.159993 9.244015 32 H 3.327947 4.961068 5.978737 10.940127 2.140769 33 H 2.963640 2.720373 4.198928 9.368005 2.164683 34 H 3.990777 3.305019 3.917092 10.997448 2.197734 35 H 2.808368 5.334546 7.110482 9.347128 2.829927 36 H 4.068582 5.512326 6.830488 11.091603 2.771295 37 H 3.275026 6.411619 7.883656 10.194425 3.500352 38 H 3.769361 1.992635 4.082503 9.652593 1.934927 39 H 5.246927 3.540005 4.826465 11.463840 2.713404 40 H 7.577859 5.922418 5.387628 15.027216 4.725769 41 H 7.554733 5.218244 5.569403 13.929813 4.711392 42 H 6.374984 3.227743 2.152822 12.896825 3.924976 43 H 3.356717 7.350428 8.732377 7.730776 5.807819 44 H 7.161898 2.101101 2.150388 12.001399 4.923957 45 H 4.091007 8.430862 10.131132 5.633759 7.126027 46 H 2.472406 5.646711 7.817585 5.650009 4.744176 47 H 5.836495 9.801983 11.669101 3.492051 8.899936 48 H 4.856338 7.560038 9.748412 3.492512 7.154002 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838018 4.492072 17 C 3.567040 3.638493 1.394848 3.628273 4.912626 18 C 3.672784 4.411544 5.890143 4.293267 2.217670 19 C 4.447797 4.387818 2.448942 4.861076 5.831809 20 C 4.744612 4.798035 2.438513 4.689409 6.168574 21 C 4.829765 2.528396 3.456403 6.032857 5.414016 22 C 3.915461 4.551054 6.181978 4.770538 2.436318 23 C 5.075499 5.073334 2.792495 5.193699 6.529357 24 C 4.941010 5.523365 7.021052 5.352716 3.585949 25 C 5.612396 3.475148 4.082741 6.531267 6.171752 26 C 6.160048 6.702874 8.326528 6.588481 4.722505 27 C 5.225864 5.710049 7.008859 5.442159 4.126440 28 C 7.353918 7.816498 9.424268 7.674043 5.972483 29 C 6.587247 6.980409 8.277335 6.710037 5.511135 30 C 7.538296 7.938127 9.403705 7.727687 6.302803 31 C 8.919002 9.261753 10.705437 9.041688 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624528 34 H 2.746416 1.088995 2.863250 4.224678 3.072340 35 H 2.167545 4.191448 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424239 2.713669 3.780688 3.754842 39 H 3.754623 3.880248 2.130405 3.633752 4.938847 40 H 5.160707 5.067991 3.424296 5.641651 6.474509 41 H 5.625667 5.706041 3.422494 5.392156 7.024245 42 H 4.987948 2.864166 3.752796 6.272084 5.569085 43 H 4.950316 5.421671 7.181543 5.813788 3.495956 44 H 6.467530 4.458258 4.880718 7.254567 7.021155 45 H 6.338563 6.920601 8.607333 6.861669 4.845968 46 H 4.582871 5.062860 6.147761 4.727696 3.726420 47 H 8.289245 8.742237 10.415551 8.629912 6.866062 48 H 7.054414 7.379917 8.513127 7.064599 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796697 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512209 4.146616 6.838984 4.231655 4.779710 22 C 6.655544 7.280627 1.367524 8.010963 8.550802 23 C 2.364913 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769769 1.475712 9.254052 9.142610 25 C 4.684386 4.172364 7.311613 5.295854 4.835217 26 C 9.124102 9.134303 2.510020 10.489378 10.501549 27 C 8.073703 7.529189 2.484021 9.380173 8.907315 28 C 10.313384 10.123057 3.780481 11.671353 11.503168 29 C 9.392486 8.694722 3.763646 10.680735 10.061195 30 C 10.434967 9.928169 4.269690 11.759689 11.305405 31 C 11.782699 11.147546 5.704853 13.092405 12.514317 32 H 2.751627 3.851079 4.310075 3.981716 4.821302 33 H 4.138235 4.472327 3.619662 5.461279 5.724295 34 H 2.923689 4.160113 4.698722 4.202662 5.157700 35 H 4.564432 3.834091 4.110043 5.586314 4.990230 36 H 3.375776 3.006450 5.356516 4.162738 3.855262 37 H 4.557377 4.631747 4.321670 5.525829 5.585496 38 H 3.997461 2.872393 4.913060 5.045464 4.186747 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413447 4.633250 7.090491 4.059989 5.146735 43 H 7.572829 8.317695 2.212357 8.917985 9.575033 44 H 5.568857 4.711396 8.037545 6.063855 5.265446 45 H 9.262023 9.535381 2.740327 10.627908 10.875470 46 H 7.296748 6.558385 2.673253 8.561054 7.928154 47 H 11.252747 11.158064 4.654797 12.618370 12.535892 48 H 9.717817 8.765440 4.630817 10.952220 10.099600 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793439 8.844266 0.000000 24 C 7.842915 2.537896 9.783398 0.000000 25 C 2.091282 7.716046 5.337621 8.015679 0.000000 26 C 8.968586 3.031572 11.090636 1.400532 9.218914 27 C 7.911799 3.763488 9.721587 1.400280 7.722750 28 C 9.999030 4.411665 12.189179 2.421699 10.037906 29 C 9.059572 4.946479 10.951934 2.422017 8.677985 30 C 10.040963 5.207937 12.127687 2.794163 9.793575 31 C 11.272954 6.619144 13.399383 4.229348 10.874149 32 H 4.832728 4.221107 4.846568 5.693976 5.970465 33 H 3.238957 3.841551 6.110555 4.617363 3.884533 34 H 2.644532 4.519181 5.146458 5.957269 4.136236 35 H 6.343422 4.880604 5.735332 4.918558 6.513550 36 H 6.019906 5.791775 4.337559 6.413329 6.495716 37 H 6.910565 4.657023 5.955679 5.393443 7.551917 38 H 3.704685 5.656243 5.087379 5.588693 3.184521 39 H 4.595942 7.261574 3.369160 7.389754 4.182964 40 H 4.722151 8.516178 2.161388 9.973690 6.026410 41 H 5.584150 9.420609 2.144251 9.811964 5.309046 42 H 1.080325 6.935542 4.875550 8.213540 3.150641 43 H 7.626816 1.079885 9.814515 2.942678 8.520628 44 H 3.135540 8.553143 5.900936 8.605755 1.080410 45 H 9.184271 2.744568 11.344295 2.162199 9.659369 46 H 7.222019 4.025508 8.807306 2.146580 6.913819 47 H 10.899170 5.074820 13.184701 3.404353 11.000450 48 H 9.326949 5.884773 11.093187 3.404988 8.707423 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073744 7.527795 8.391041 33 H 5.757492 4.828247 6.832125 6.066836 6.965442 34 H 7.023428 6.362527 8.230692 7.672612 8.517348 35 H 6.212371 4.762253 7.163732 5.942819 7.048785 36 H 7.669815 6.423032 8.738875 7.661710 8.736513 37 H 6.492503 5.654641 7.606944 6.901268 7.786394 38 H 6.948171 5.177811 7.789837 6.254152 7.489427 39 H 8.782792 6.971163 9.663794 8.044032 9.336561 40 H 11.151001 10.207378 12.381708 11.535198 12.558740 41 H 11.193707 9.449234 12.122568 10.524494 11.819399 42 H 9.270877 8.448436 10.383509 9.653824 10.558141 43 H 2.929468 4.299337 4.257898 5.300037 5.282890 44 H 9.812745 8.162287 10.524455 8.998419 10.153254 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279826 3.311405 0.000000 34 H 9.881652 2.593496 1.778245 0.000000 35 H 8.298131 3.058454 4.283797 4.731119 0.000000 36 H 10.024212 2.492585 4.743927 4.530576 1.775881 37 H 9.105290 2.474359 4.898116 4.856639 1.774419 38 H 8.656436 4.034875 2.572680 3.479115 3.481534 39 H 10.486968 4.306996 4.508513 4.617253 3.520160 40 H 13.918168 4.511762 6.141407 4.678063 6.461829 41 H 12.964754 5.797301 6.571438 6.157511 5.546186 42 H 11.838371 4.756450 3.632051 2.540603 6.742316 43 H 6.622804 5.156436 4.671909 5.293426 5.938707 44 H 11.138655 6.907504 4.774804 5.187902 7.120412 45 H 4.583630 6.828214 6.012143 7.076304 6.644642 46 H 4.597356 5.589824 4.283267 5.827567 3.960683 47 H 2.675805 8.947586 7.746683 9.088704 8.163808 48 H 2.675812 8.059965 6.517603 8.175681 6.188126 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152545 4.691468 2.393579 0.000000 40 H 4.970552 6.179397 6.022935 4.948347 0.000000 41 H 4.520237 6.286867 4.733695 2.493945 4.298062 42 H 6.245975 7.042936 4.522061 5.254056 4.318858 43 H 6.830355 5.623636 6.644728 8.319403 9.355926 44 H 7.183437 8.308055 3.708367 4.557557 6.825334 45 H 7.949723 6.655168 7.500108 9.294510 11.201765 46 H 5.631553 5.100204 4.219254 5.944307 9.440564 47 H 9.706801 8.492900 8.836098 10.724631 13.291466 48 H 7.932129 7.348981 6.309558 8.009296 11.863965 41 42 43 44 45 41 H 0.000000 42 H 6.041896 0.000000 43 H 10.463812 7.606590 0.000000 44 H 5.539631 4.166563 9.360709 0.000000 45 H 11.637221 9.364661 2.295267 10.334927 0.000000 46 H 8.426104 7.827909 4.765970 7.323278 4.294920 47 H 13.175587 11.237048 4.714671 11.497255 2.454834 48 H 10.460061 10.014774 6.315969 8.904647 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291398864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870230188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 4.39D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000548 -0.000003455 -0.000002299 2 9 0.000000384 -0.000002260 -0.000000394 3 9 -0.000000383 0.000002006 0.000000449 4 8 -0.000000295 0.000001669 0.000000548 5 7 0.000000264 -0.000000880 0.000003361 6 7 0.000000045 -0.000000401 -0.000001614 7 7 -0.000000032 0.000000632 0.000004178 8 7 0.000000236 -0.000000752 0.000005583 9 7 -0.000000350 0.000001922 -0.000000567 10 6 -0.000000041 0.000000202 0.000000231 11 6 0.000000054 -0.000000409 -0.000001753 12 6 0.000000225 -0.000001310 0.000001476 13 6 -0.000000122 0.000000639 0.000000258 14 6 -0.000000275 0.000001162 -0.000003058 15 6 0.000000149 -0.000001245 -0.000001858 16 6 0.000000160 -0.000000550 -0.000000045 17 6 -0.000000427 0.000002393 0.000000555 18 6 0.000000272 -0.000001500 -0.000001746 19 6 -0.000000044 -0.000000163 -0.000000029 20 6 -0.000000467 0.000002867 0.000000662 21 6 0.000000391 -0.000001749 0.000004171 22 6 0.000000529 -0.000003248 -0.000002185 23 6 -0.000000205 0.000001557 0.000000471 24 6 0.000000083 -0.000000806 -0.000001566 25 6 0.000000025 0.000000621 0.000005531 26 6 0.000000249 -0.000001755 -0.000002044 27 6 -0.000000176 0.000000878 -0.000000783 28 6 0.000000152 -0.000001073 -0.000001803 29 6 -0.000000281 0.000001606 -0.000000547 30 6 -0.000000113 0.000000609 -0.000001029 31 6 -0.000000256 0.000001349 -0.000000766 32 1 0.000000209 -0.000001406 -0.000002156 33 1 0.000000298 -0.000001490 0.000001603 34 1 0.000000471 -0.000002552 0.000001074 35 1 -0.000000440 0.000002165 -0.000002710 36 1 -0.000000378 0.000001741 -0.000003049 37 1 -0.000000216 0.000000692 -0.000004430 38 1 -0.000000252 0.000001797 0.000001909 39 1 -0.000000554 0.000003396 0.000000812 40 1 0.000000214 -0.000001169 -0.000000180 41 1 -0.000000720 0.000004215 0.000000946 42 1 0.000000557 -0.000002855 0.000003765 43 1 0.000000711 -0.000004369 -0.000002327 44 1 -0.000000148 0.000001637 0.000006566 45 1 0.000000482 -0.000003089 -0.000002608 46 1 -0.000000297 0.000001656 -0.000000457 47 1 0.000000271 -0.000001845 -0.000002151 48 1 -0.000000507 0.000002919 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000028 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= 5.55D-11 DEPred=-2.49D-11 R=-2.23D+00 Trust test=-2.23D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00166 0.00320 0.00364 0.00511 0.00597 Eigenvalues --- 0.00854 0.00937 0.01174 0.01414 0.01505 Eigenvalues --- 0.01711 0.01863 0.01951 0.02097 0.02101 Eigenvalues --- 0.02144 0.02158 0.02169 0.02196 0.02204 Eigenvalues --- 0.02213 0.02216 0.02223 0.02238 0.02252 Eigenvalues --- 0.02265 0.02278 0.02288 0.02321 0.02470 Eigenvalues --- 0.02512 0.02690 0.02821 0.03245 0.03924 Eigenvalues --- 0.04945 0.05190 0.05278 0.05546 0.05611 Eigenvalues --- 0.05694 0.06029 0.06412 0.06540 0.06928 Eigenvalues --- 0.07633 0.08349 0.08440 0.09311 0.12364 Eigenvalues --- 0.14637 0.15103 0.15563 0.15938 0.15980 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16031 0.16088 0.16148 0.16404 0.17089 Eigenvalues --- 0.17567 0.19608 0.20069 0.21968 0.22255 Eigenvalues --- 0.22821 0.23030 0.23344 0.23902 0.24070 Eigenvalues --- 0.24217 0.24738 0.24801 0.25011 0.25142 Eigenvalues --- 0.25495 0.25860 0.26062 0.26571 0.27354 Eigenvalues --- 0.28456 0.29113 0.29749 0.30443 0.31960 Eigenvalues --- 0.32558 0.32741 0.33617 0.34484 0.34519 Eigenvalues --- 0.34537 0.34605 0.34674 0.34900 0.35073 Eigenvalues --- 0.35429 0.35490 0.35544 0.35579 0.35660 Eigenvalues --- 0.35744 0.35790 0.36025 0.36061 0.36220 Eigenvalues --- 0.36344 0.40442 0.41304 0.42061 0.42613 Eigenvalues --- 0.42919 0.43533 0.44297 0.45804 0.46397 Eigenvalues --- 0.46528 0.46832 0.47499 0.47750 0.47903 Eigenvalues --- 0.47966 0.49114 0.49994 0.50321 0.51909 Eigenvalues --- 0.52491 0.53606 0.55069 0.56437 0.61196 Eigenvalues --- 0.64357 0.65215 1.28728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.61607616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83326 0.16674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 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0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 -0.00000 0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 0.00000 2.07407 A72 2.10750 0.00000 -0.00000 0.00000 -0.00000 2.10750 A73 2.07772 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0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.282393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701320 2.596192 2 9 0 -3.549689 -0.999809 1.766530 3 9 0 -6.991861 -0.956865 -1.398978 4 8 0 -0.814832 0.236486 -1.265647 5 7 0 -2.119187 2.019125 0.700686 6 7 0 1.555772 -1.052691 0.249863 7 7 0 -1.848932 2.725765 -0.421582 8 7 0 -3.658770 3.572140 0.623514 9 7 0 8.633151 0.990312 -1.670479 10 6 0 -1.514148 -0.222368 -0.134587 11 6 0 -0.878716 -1.580856 0.288815 12 6 0 -1.367181 0.817515 1.004025 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818945 -2.561853 -0.886569 15 6 0 0.489499 -1.408402 0.897813 16 6 0 -3.943044 -0.806084 0.487341 17 6 0 -3.470912 -0.247495 -1.767020 18 6 0 2.659023 -0.984271 1.074836 19 6 0 -5.286139 -0.988399 0.208162 20 6 0 -4.810070 -0.419800 -2.100277 21 6 0 -3.203788 2.529750 1.300527 22 6 0 2.417582 -1.300380 2.383233 23 6 0 -5.695397 -0.787348 -1.100651 24 6 0 3.954073 -0.573987 0.498435 25 6 0 -2.799272 3.644585 -0.421963 26 6 0 5.152260 -0.726565 1.207348 27 6 0 3.990506 -0.017034 -0.785801 28 6 0 6.357689 -0.323867 0.655585 29 6 0 5.190539 0.387164 -1.349133 30 6 0 6.379750 0.236120 -0.627249 31 6 0 7.625949 0.652937 -1.204320 32 1 0 -1.530207 -1.997644 1.061669 33 1 0 -0.313029 1.081603 1.107518 34 1 0 -1.735198 0.429373 1.952613 35 1 0 -0.160317 -2.178860 -1.666829 36 1 0 -1.815098 -2.714640 -1.308507 37 1 0 -0.436391 -3.527071 -0.546706 38 1 0 -1.012710 1.183293 -1.366099 39 1 0 -2.758105 0.033320 -2.532452 40 1 0 -5.983043 -1.274856 0.985301 41 1 0 -5.163974 -0.273344 -3.113411 42 1 0 -3.613138 2.120628 2.212751 43 1 0 3.102496 -1.307202 3.218097 44 1 0 -2.866902 4.390557 -1.200576 45 1 0 5.152771 -1.174183 2.194900 46 1 0 3.064222 0.097098 -1.336126 47 1 0 7.280695 -0.446794 1.210494 48 1 0 5.210198 0.820053 -2.342823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599892 4.266376 6.292658 0.000000 5 N 5.073725 3.506611 6.083425 2.957298 0.000000 6 N 2.560114 5.326238 8.705739 3.094917 4.810886 7 N 5.960634 4.643308 6.400530 2.824592 1.353463 8 N 7.159223 4.713926 5.975939 4.773207 2.188179 9 N 9.348039 12.813868 15.748213 9.486650 11.058647 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372484 2.392313 3.829917 12 C 3.663053 2.940650 6.368663 2.407092 1.449619 13 C 5.014795 2.369919 4.133587 2.419612 2.855133 14 C 3.920875 4.115322 6.398706 2.823901 5.019498 15 C 1.745048 4.151705 7.838997 3.014547 4.311849 16 C 5.234237 1.352251 3.588345 3.734385 3.369537 17 C 6.251300 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247143 9.962935 4.363001 5.656118 19 C 6.542567 2.333216 2.343797 4.864672 4.395152 20 C 7.400015 4.108183 2.353820 4.133914 4.586350 21 C 5.942855 3.576953 5.813201 4.189441 1.340487 22 C 1.715562 6.006579 10.146957 5.111240 5.867908 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622063 11.115766 5.148913 6.606786 25 C 7.097818 5.188740 6.301246 4.032982 2.089253 26 C 4.705642 8.724177 12.422787 6.530647 7.789060 27 C 4.968937 8.020897 11.039549 4.835887 6.609383 28 C 6.079628 9.992359 13.521553 7.446488 8.794833 29 C 6.287199 9.382038 12.256417 6.007841 7.765124 30 C 6.759446 10.288414 13.446886 7.222850 8.784899 31 C 8.190483 11.681284 14.707471 8.451270 10.023133 32 H 2.775282 2.360257 6.080104 3.304466 4.075738 33 H 3.334522 3.904170 7.419209 2.568645 2.075251 34 H 3.346033 2.317232 6.386495 3.352831 2.059631 35 H 4.387966 4.966484 6.945142 2.534410 5.202440 36 H 4.787588 3.924959 5.467800 3.116330 5.151491 37 H 3.827551 4.629335 7.092708 3.850253 5.928582 38 H 5.212919 4.584274 6.350717 0.972466 2.488877 39 H 6.458437 4.491683 4.493320 2.328601 3.847704 40 H 6.948982 2.570443 2.608375 5.836207 5.085341 41 H 8.352833 5.191097 2.597624 4.752809 5.391983 42 H 5.822925 3.152819 5.825060 4.845592 2.128035 43 H 2.452447 6.815652 11.105681 6.150804 6.683396 44 H 8.043873 6.190797 6.756447 4.633738 3.130106 45 H 4.439305 8.714742 12.667094 7.041140 8.081539 46 H 4.898186 7.387388 10.111359 3.882197 5.891563 47 H 6.780266 10.858740 14.518105 8.493274 9.731313 48 H 7.108247 9.845522 12.366832 6.148321 8.026245 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979981 2.254793 0.000000 9 N 7.612547 10.697926 12.767912 0.000000 10 C 3.203381 2.980928 4.424071 10.334275 0.000000 11 C 2.491426 4.471349 5.864647 10.046161 1.558375 12 C 3.551068 2.430197 3.603350 10.353235 1.548997 13 C 4.652166 3.361870 4.203292 11.780237 1.536037 14 C 3.034523 5.407031 6.926097 10.127908 2.553815 15 C 1.297424 4.929544 6.487617 8.869556 2.546985 16 C 5.509464 4.205402 4.389556 12.885803 2.574307 17 C 5.475739 3.644352 4.509940 12.167573 2.548410 18 C 1.379284 6.027047 7.802505 6.864834 4.411186 19 C 6.842340 5.099606 4.859975 14.184189 3.864219 20 C 6.815252 4.634753 4.967908 13.523807 3.842657 21 C 6.049065 2.199935 1.323606 12.300808 3.533919 22 C 2.314160 6.502305 7.984993 7.766154 4.791663 23 C 7.380634 5.253417 5.111334 14.449640 4.328432 24 C 2.458210 6.738669 8.669567 5.389341 5.515959 25 C 6.440665 1.321884 1.355362 11.802723 4.085028 26 C 3.736022 7.974251 9.821098 4.831787 6.818798 27 C 2.841323 6.461783 8.566199 4.832345 5.546843 28 C 4.873829 8.820951 10.747528 3.509326 7.912048 29 C 4.223920 7.475531 9.609666 3.509791 6.841015 30 C 5.069627 8.599526 10.652010 2.595179 7.922535 31 C 6.470769 9.730502 11.798627 1.159993 9.244017 32 H 3.327947 4.961069 5.978733 10.940127 2.140769 33 H 2.963647 2.720370 4.198930 9.368017 2.164683 34 H 3.990784 3.305019 3.917093 10.997460 2.197734 35 H 2.808368 5.334549 7.110475 9.347126 2.829927 36 H 4.068581 5.512331 6.830478 11.091600 2.771295 37 H 3.275025 6.411621 7.883650 10.194420 3.500352 38 H 3.769358 1.992636 4.082497 9.652592 1.934927 39 H 5.246926 3.540005 4.826445 11.463836 2.713404 40 H 7.577859 5.922428 5.387624 15.027218 4.725769 41 H 7.554732 5.218247 5.569380 13.929808 4.711392 42 H 6.374991 3.227743 2.152822 12.896848 3.924969 43 H 3.356717 7.350424 8.732386 7.730776 5.807819 44 H 7.161897 2.101101 2.150388 12.001404 4.923957 45 H 4.091006 8.430861 10.131145 5.633759 7.126028 46 H 2.472407 5.646713 7.817591 5.650009 4.744178 47 H 5.836495 9.801985 11.669117 3.492051 8.899938 48 H 4.856338 7.560042 9.748423 3.492512 7.154005 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838013 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672784 4.411549 5.890144 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861071 5.831810 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829762 2.528396 3.456393 6.032850 5.414018 22 C 3.915461 4.551057 6.181979 4.770537 2.436318 23 C 5.075499 5.073333 2.792495 5.193696 6.529358 24 C 4.941010 5.523372 7.021053 5.352715 3.585949 25 C 5.612395 3.475148 4.082740 6.531265 6.171751 26 C 6.160047 6.702882 8.326529 6.588479 4.722505 27 C 5.225864 5.710057 7.008859 5.442158 4.126441 28 C 7.353917 7.816507 9.424269 7.674041 5.972483 29 C 6.587248 6.980418 8.277336 6.710035 5.511135 30 C 7.538295 7.938136 9.403706 7.727685 6.302803 31 C 8.919002 9.261763 10.705438 9.041685 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184149 2.624529 34 H 2.746417 1.088995 2.863249 4.224678 3.072344 35 H 2.167545 4.191449 3.541560 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780690 3.754839 39 H 3.754626 3.880245 2.130405 3.633757 4.938848 40 H 5.160705 5.067992 3.424296 5.641645 6.474510 41 H 5.625670 5.706039 3.422494 5.392158 7.024246 42 H 4.987943 2.864166 3.752781 6.272075 5.569088 43 H 4.950316 5.421674 7.181544 5.813788 3.495957 44 H 6.467529 4.458257 4.880719 7.254566 7.021153 45 H 6.338563 6.920608 8.607334 6.861667 4.845967 46 H 4.582872 5.062868 6.147761 4.727696 3.726421 47 H 8.289245 8.742246 10.415553 8.629909 6.866062 48 H 7.054414 7.379926 8.513127 7.064598 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796697 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146600 6.838993 4.231645 4.779692 22 C 6.655547 7.280627 1.367524 8.010966 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900535 7.769768 1.475712 9.254054 9.142609 25 C 4.684389 4.172358 7.311615 5.295857 4.835212 26 C 9.124105 9.134302 2.510020 10.489380 10.501548 27 C 8.073705 7.529188 2.484021 9.380173 8.907312 28 C 10.313387 10.123056 3.780481 11.671355 11.503166 29 C 9.392487 8.694720 3.763646 10.680736 10.061193 30 C 10.434969 9.928167 4.269690 11.759690 11.305402 31 C 11.782701 11.147544 5.704853 13.092406 12.514315 32 H 2.751627 3.851083 4.310075 3.981717 4.821306 33 H 4.138235 4.472326 3.619669 5.461279 5.724294 34 H 2.923689 4.160111 4.698730 4.202661 5.157698 35 H 4.564426 3.834090 4.110043 5.586308 4.990228 36 H 3.375768 3.006453 5.356515 4.162730 3.855263 37 H 4.557372 4.631749 4.321668 5.525825 5.585498 38 H 3.997464 2.872395 4.913056 5.045467 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413433 4.633230 7.090505 4.059970 5.146711 43 H 7.572832 8.317696 2.212357 8.917989 9.575035 44 H 5.568862 4.711392 8.037544 6.063861 5.265444 45 H 9.262025 9.535380 2.740327 10.627911 10.875470 46 H 7.296749 6.558383 2.673253 8.561054 7.928151 47 H 11.252749 11.158063 4.654797 12.618373 12.535890 48 H 9.717819 8.765437 4.630817 10.952220 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793424 8.844269 0.000000 24 C 7.842927 2.537896 9.783398 0.000000 25 C 2.091282 7.716046 5.337620 8.015682 0.000000 26 C 8.968601 3.031572 11.090637 1.400532 9.218919 27 C 7.911810 3.763488 9.721586 1.400280 7.722754 28 C 9.999046 4.411665 12.189179 2.421699 10.037912 29 C 9.059586 4.946479 10.951933 2.422017 8.677991 30 C 10.040979 5.207937 12.127687 2.794163 9.793581 31 C 11.272971 6.619144 13.399382 4.229348 10.874156 32 H 4.832724 4.221107 4.846571 5.693976 5.970464 33 H 3.238961 3.841553 6.110555 4.617372 3.884533 34 H 2.644533 4.519188 5.146456 5.957279 4.136237 35 H 6.343416 4.880605 5.735327 4.918557 6.513547 36 H 6.019896 5.791775 4.337555 6.413327 6.495714 37 H 6.910560 4.657023 5.955677 5.393441 7.551915 38 H 3.704681 5.656237 5.087382 5.588690 3.184518 39 H 4.595925 7.261574 3.369160 7.389752 4.182954 40 H 4.722145 8.516182 2.161388 9.973692 6.026415 41 H 5.584130 9.420609 2.144251 9.811962 5.309037 42 H 1.080325 6.935556 4.875527 8.213557 3.150641 43 H 7.626827 1.079885 9.814518 2.942678 8.520628 44 H 3.135540 8.553141 5.900939 8.605756 1.080410 45 H 9.184286 2.744568 11.344296 2.162199 9.659374 46 H 7.222027 4.025508 8.807305 2.146580 6.913821 47 H 10.899188 5.074820 13.184702 3.404353 11.000457 48 H 9.326962 5.884772 11.093185 3.404988 8.707428 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757501 4.828258 6.832136 6.066848 6.965454 34 H 7.023439 6.362537 8.230704 7.672623 8.517360 35 H 6.212370 4.762252 7.163730 5.942818 7.048783 36 H 7.669813 6.423031 8.738873 7.661709 8.736511 37 H 6.492500 5.654639 7.606940 6.901265 7.786390 38 H 6.948168 5.177809 7.789834 6.254151 7.489426 39 H 8.782790 6.971160 9.663792 8.044028 9.336558 40 H 11.151004 10.207379 12.381711 11.535199 12.558742 41 H 11.193705 9.449231 12.122566 10.524490 11.819396 42 H 9.270897 8.448451 10.383531 9.653841 10.558162 43 H 2.929468 4.299336 4.257898 5.300037 5.282890 44 H 9.812746 8.162288 10.524458 8.998421 10.153256 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279838 3.311402 0.000000 34 H 9.881664 2.593494 1.778245 0.000000 35 H 8.298128 3.058454 4.283801 4.731120 0.000000 36 H 10.024210 2.492585 4.743927 4.530574 1.775881 37 H 9.105286 2.474359 4.898117 4.856639 1.774419 38 H 8.656435 4.034876 2.572678 3.479114 3.481536 39 H 10.486965 4.307001 4.508512 4.617251 3.520162 40 H 13.918170 4.511762 6.141408 4.678062 6.461822 41 H 12.964750 5.797306 6.571437 6.157508 5.546185 42 H 11.838393 4.756443 3.632056 2.540605 6.742308 43 H 6.622804 5.156436 4.671911 5.293433 5.938707 44 H 11.138659 6.907504 4.774802 5.187903 7.120410 45 H 4.583630 6.828213 6.012150 7.076314 6.644640 46 H 4.597356 5.589824 4.283278 5.827576 3.960682 47 H 2.675805 8.947586 7.746693 9.088715 8.163805 48 H 2.675812 8.059966 6.517615 8.175692 6.188125 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152553 4.691473 2.393580 0.000000 40 H 4.970543 6.179390 6.022938 4.948347 0.000000 41 H 4.520240 6.286871 4.733697 2.493945 4.298062 42 H 6.245961 7.042928 4.522056 5.254036 4.318842 43 H 6.830355 5.623636 6.644723 8.319403 9.355931 44 H 7.183437 8.308054 3.708364 4.557549 6.825342 45 H 7.949721 6.655165 7.500104 9.294508 11.201768 46 H 5.631553 5.100203 4.219252 5.944304 9.440565 47 H 9.706799 8.492896 8.836095 10.724629 13.291469 48 H 7.932128 7.348979 6.309558 8.009292 11.863966 41 42 43 44 45 41 H 0.000000 42 H 6.041870 0.000000 43 H 10.463813 7.606608 0.000000 44 H 5.539626 4.166563 9.360708 0.000000 45 H 11.637220 9.364682 2.295268 10.334928 0.000000 46 H 8.426100 7.827920 4.765970 7.323277 4.294920 47 H 13.175585 11.237072 4.714671 11.497258 2.454834 48 H 10.460056 10.014790 6.315968 8.904649 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291354466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870185597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 814 242. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000003501 -0.000002292 2 9 0.000000394 -0.000002266 -0.000000344 3 9 -0.000000333 0.000002002 0.000000463 4 8 -0.000000262 0.000001650 0.000000658 5 7 0.000000132 -0.000000913 0.000003311 6 7 -0.000000036 -0.000000436 -0.000001603 7 7 0.000000020 0.000000515 0.000003967 8 7 0.000000387 -0.000000816 0.000005754 9 7 -0.000000408 0.000001913 -0.000000521 10 6 -0.000000025 0.000000162 0.000000139 11 6 0.000000023 -0.000000374 -0.000001767 12 6 0.000000308 -0.000001379 0.000001484 13 6 -0.000000111 0.000000689 0.000000276 14 6 -0.000000261 0.000001166 -0.000003070 15 6 0.000000269 -0.000001181 -0.000001901 16 6 0.000000091 -0.000000550 -0.000000086 17 6 -0.000000418 0.000002388 0.000000579 18 6 0.000000172 -0.000001517 -0.000001842 19 6 0.000000021 -0.000000152 0.000000031 20 6 -0.000000479 0.000002862 0.000000669 21 6 0.000000311 -0.000001527 0.000004187 22 6 0.000000511 -0.000003252 -0.000002095 23 6 -0.000000271 0.000001584 0.000000388 24 6 0.000000150 -0.000000803 -0.000001537 25 6 -0.000000076 0.000000627 0.000005618 26 6 0.000000285 -0.000001775 -0.000002017 27 6 -0.000000179 0.000000904 -0.000000846 28 6 0.000000118 -0.000001098 -0.000001730 29 6 -0.000000318 0.000001609 -0.000000576 30 6 -0.000000194 0.000000600 -0.000001010 31 6 -0.000000087 0.000001396 -0.000000868 32 1 0.000000187 -0.000001393 -0.000002156 33 1 0.000000302 -0.000001470 0.000001618 34 1 0.000000460 -0.000002561 0.000001094 35 1 -0.000000437 0.000002166 -0.000002713 36 1 -0.000000363 0.000001739 -0.000003041 37 1 -0.000000213 0.000000701 -0.000004431 38 1 -0.000000281 0.000001803 0.000001914 39 1 -0.000000579 0.000003360 0.000000788 40 1 0.000000200 -0.000001156 -0.000000186 41 1 -0.000000711 0.000004203 0.000000949 42 1 0.000000609 -0.000002829 0.000003717 43 1 0.000000719 -0.000004357 -0.000002309 44 1 -0.000000139 0.000001614 0.000006555 45 1 0.000000478 -0.000003067 -0.000002620 46 1 -0.000000305 0.000001637 -0.000000457 47 1 0.000000286 -0.000001826 -0.000002142 48 1 -0.000000503 0.000002912 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006555 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000037 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= -5.18D-11 DEPred=-3.28D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00182 0.00312 0.00362 0.00514 0.00606 Eigenvalues --- 0.00858 0.00926 0.01207 0.01417 0.01501 Eigenvalues --- 0.01722 0.01869 0.01954 0.02096 0.02102 Eigenvalues --- 0.02148 0.02160 0.02172 0.02195 0.02205 Eigenvalues --- 0.02214 0.02215 0.02225 0.02237 0.02252 Eigenvalues --- 0.02266 0.02277 0.02288 0.02321 0.02475 Eigenvalues --- 0.02514 0.02696 0.02821 0.03238 0.03925 Eigenvalues --- 0.04953 0.05196 0.05287 0.05560 0.05611 Eigenvalues --- 0.05692 0.06016 0.06416 0.06539 0.06961 Eigenvalues --- 0.07634 0.08324 0.08438 0.09308 0.12347 Eigenvalues --- 0.14584 0.15272 0.15581 0.15923 0.15980 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16032 0.16086 0.16146 0.16428 0.17095 Eigenvalues --- 0.17607 0.19638 0.20176 0.21978 0.22234 Eigenvalues --- 0.22810 0.22997 0.23345 0.23949 0.24074 Eigenvalues --- 0.24218 0.24745 0.24826 0.25005 0.25157 Eigenvalues --- 0.25490 0.25854 0.26051 0.26620 0.27357 Eigenvalues --- 0.28508 0.29111 0.29748 0.30477 0.31973 Eigenvalues --- 0.32531 0.32675 0.33665 0.34514 0.34527 Eigenvalues --- 0.34594 0.34619 0.34719 0.34905 0.35060 Eigenvalues --- 0.35405 0.35490 0.35541 0.35582 0.35658 Eigenvalues --- 0.35738 0.35802 0.36023 0.36064 0.36225 Eigenvalues --- 0.36415 0.40434 0.41359 0.42051 0.42639 Eigenvalues --- 0.42998 0.43546 0.44318 0.45877 0.46333 Eigenvalues --- 0.46527 0.46826 0.47508 0.47742 0.47865 Eigenvalues --- 0.47993 0.49152 0.50005 0.50127 0.52025 Eigenvalues --- 0.52485 0.53608 0.55073 0.56433 0.61233 Eigenvalues --- 0.64687 0.65432 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.83936870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81934619D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.046279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763174 -1.701340 2.596184 2 9 0 -3.549684 -0.999780 1.766539 3 9 0 -6.991869 -0.956861 -1.398956 4 8 0 -0.814835 0.236470 -1.265664 5 7 0 -2.119172 2.019124 0.700671 6 7 0 1.555768 -1.052697 0.249859 7 7 0 -1.848937 2.725751 -0.421610 8 7 0 -3.658739 3.572156 0.623523 9 7 0 8.633145 0.990347 -1.670454 10 6 0 -1.514148 -0.222375 -0.134598 11 6 0 -0.878719 -1.580864 0.288807 12 6 0 -1.367167 0.817513 1.004007 13 6 0 -2.998764 -0.433025 -0.467693 14 6 0 -0.818949 -2.561863 -0.886575 15 6 0 0.489495 -1.408413 0.897807 16 6 0 -3.943044 -0.806069 0.487349 17 6 0 -3.470919 -0.247514 -1.767022 18 6 0 2.659018 -0.984279 1.074834 19 6 0 -5.286141 -0.988380 0.208178 20 6 0 -4.810079 -0.419817 -2.100271 21 6 0 -3.203752 2.529767 1.300534 22 6 0 2.417577 -1.300396 2.383229 23 6 0 -5.695404 -0.787346 -1.100636 24 6 0 3.954068 -0.573987 0.498438 25 6 0 -2.799266 3.644582 -0.421976 26 6 0 5.152256 -0.726582 1.207346 27 6 0 3.990499 -0.017010 -0.785787 28 6 0 6.357685 -0.323875 0.655588 29 6 0 5.190532 0.387198 -1.349114 30 6 0 6.379744 0.236138 -0.627235 31 6 0 7.625942 0.652964 -1.204299 32 1 0 -1.530213 -1.997649 1.061661 33 1 0 -0.313013 1.081598 1.107490 34 1 0 -1.735177 0.429377 1.952601 35 1 0 -0.160317 -2.178874 -1.666835 36 1 0 -1.815101 -2.714647 -1.308516 37 1 0 -0.436399 -3.527081 -0.546710 38 1 0 -1.012719 1.183275 -1.366125 39 1 0 -2.758113 0.033286 -2.532462 40 1 0 -5.983043 -1.274823 0.985323 41 1 0 -5.163985 -0.273374 -3.113406 42 1 0 -3.613084 2.120658 2.212771 43 1 0 3.102490 -1.307221 3.218094 44 1 0 -2.866906 4.390547 -1.200594 45 1 0 5.152768 -1.174220 2.194888 46 1 0 3.064214 0.097134 -1.336108 47 1 0 7.280692 -0.446814 1.210493 48 1 0 5.210190 0.820105 -2.342796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755346 4.676626 0.000000 4 O 4.599901 4.266376 6.292659 0.000000 5 N 5.073731 3.506597 6.083428 2.957300 0.000000 6 N 2.560114 5.326234 8.705739 3.094919 4.810873 7 N 5.960649 4.643288 6.400515 2.824591 1.353463 8 N 7.159223 4.713913 5.975966 4.773219 2.188179 9 N 9.348038 12.813854 15.748219 9.486649 11.058613 10 C 3.851066 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107315 6.372482 2.392313 3.829917 12 C 3.663059 2.940645 6.368666 2.407091 1.449619 13 C 5.014793 2.369919 4.133587 2.419612 2.855134 14 C 3.920871 4.115341 6.398711 2.823896 5.019499 15 C 1.745048 4.151704 7.838994 3.014552 4.311846 16 C 5.234233 1.352251 3.588344 3.734385 3.369530 17 C 6.251298 3.613608 3.610504 2.745975 3.613084 18 C 2.534346 6.247134 9.962932 4.363006 5.656106 19 C 6.542560 2.333216 2.343797 4.864672 4.395147 20 C 7.400010 4.108183 2.353820 4.133915 4.586358 21 C 5.942851 3.576945 5.813231 4.189452 1.340487 22 C 1.715562 6.006570 10.146951 5.111249 5.867905 23 C 7.497673 3.587469 1.341101 4.989527 4.889828 24 C 3.981616 7.622052 11.115765 5.148916 6.606767 25 C 7.097828 5.188721 6.301245 4.032990 2.089253 26 C 4.705642 8.724168 12.422786 6.530652 7.789049 27 C 4.968936 8.020884 11.039552 4.835884 6.609348 28 C 6.079628 9.992348 13.521554 7.446492 8.794816 29 C 6.287198 9.382024 12.256421 6.007838 7.765087 30 C 6.759445 10.288401 13.446889 7.222850 8.784870 31 C 8.190483 11.681270 14.707475 8.451270 10.023101 32 H 2.775281 2.360267 6.080096 3.304465 4.075739 33 H 3.334536 3.904167 7.419211 2.568642 2.075251 34 H 3.346029 2.317228 6.386501 3.352830 2.059631 35 H 4.387962 4.966500 6.945155 2.534407 5.202440 36 H 4.787586 3.924985 5.467808 3.116321 5.151492 37 H 3.827544 4.629354 7.092711 3.850250 5.928582 38 H 5.212935 4.584267 6.350709 0.972466 2.488880 39 H 6.458436 4.491683 4.493319 2.328602 3.847719 40 H 6.948974 2.570444 2.608374 5.836208 5.085333 41 H 8.352828 5.191097 2.597624 4.752809 5.391995 42 H 5.822912 3.152820 5.825108 4.845603 2.128035 43 H 2.452448 6.815641 11.105673 6.150813 6.683393 44 H 8.043886 6.190775 6.756437 4.633745 3.130106 45 H 4.439305 8.714734 12.667090 7.041148 8.081538 46 H 4.898185 7.387373 10.111363 3.882190 5.891520 47 H 6.780267 10.858730 14.518105 8.493279 9.731301 48 H 7.108246 9.845507 12.366838 6.148315 8.026200 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979970 2.254793 0.000000 9 N 7.612548 10.697909 12.767869 0.000000 10 C 3.203377 2.980924 4.424080 10.334267 0.000000 11 C 2.491426 4.471347 5.864654 10.046162 1.558375 12 C 3.551052 2.430198 3.603350 10.353204 1.548997 13 C 4.652165 3.361858 4.203308 11.780234 1.536037 14 C 3.034526 5.407026 6.926110 10.127919 2.553816 15 C 1.297424 4.929547 6.487615 8.869557 2.546985 16 C 5.509461 4.205383 4.389559 12.885796 2.574307 17 C 5.475739 3.644347 4.509974 12.167579 2.548410 18 C 1.379284 6.027050 7.802490 6.864833 4.411183 19 C 6.842338 5.099586 4.859984 14.184186 3.864219 20 C 6.815252 4.634745 4.967946 13.523815 3.842658 21 C 6.049049 2.199935 1.323605 12.300760 3.533929 22 C 2.314160 6.502316 7.984982 7.766153 4.791664 23 C 7.380633 5.253403 5.111359 14.449643 4.328432 24 C 2.458210 6.738667 8.669544 5.389340 5.515954 25 C 6.440661 1.321884 1.355362 11.802698 4.085030 26 C 3.736021 7.974258 9.821081 4.831786 6.818795 27 C 2.841324 6.461763 8.566161 4.832345 5.546833 28 C 4.873828 8.820953 10.747504 3.509326 7.912044 29 C 4.223922 7.475507 9.609623 3.509791 6.841005 30 C 5.069628 8.599514 10.651974 2.595179 7.922528 31 C 6.470770 9.730487 11.798587 1.159993 9.244010 32 H 3.327947 4.961067 5.978739 10.940128 2.140769 33 H 2.963628 2.720376 4.198927 9.367979 2.164682 34 H 3.990763 3.305020 3.917091 10.997423 2.197734 35 H 2.808370 5.334545 7.110488 9.347136 2.829928 36 H 4.068583 5.512320 6.830496 11.091610 2.771295 37 H 3.275032 6.411617 7.883660 10.194439 3.500352 38 H 3.769363 1.992636 4.082508 9.652591 1.934926 39 H 5.246927 3.540009 4.826486 11.463846 2.713404 40 H 7.577858 5.922406 5.387625 15.027212 4.725770 41 H 7.554733 5.218244 5.569426 13.929821 4.711392 42 H 6.374970 3.227742 2.152822 12.896789 3.924982 43 H 3.356717 7.350437 8.732373 7.730773 5.807820 44 H 7.161897 2.101101 2.150388 12.001387 4.923957 45 H 4.091004 8.430878 10.131137 5.633759 7.126029 46 H 2.472410 5.646679 7.817546 5.650010 4.744165 47 H 5.836494 9.801992 11.669096 3.492050 8.899935 48 H 4.856341 7.560007 9.748371 3.492513 7.153993 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075550 0.000000 15 C 1.507525 2.900555 3.870907 2.495294 0.000000 16 C 3.166988 3.088381 1.393891 3.838027 4.492071 17 C 3.567037 3.638497 1.394848 3.628270 4.912624 18 C 3.672783 4.411535 5.890142 4.293268 2.217670 19 C 4.447798 4.387818 2.448942 4.861083 5.831808 20 C 4.744609 4.798038 2.438513 4.689407 6.168572 21 C 4.829768 2.528396 3.456412 6.032862 5.414012 22 C 3.915461 4.551052 6.181977 4.770536 2.436318 23 C 5.075498 5.073336 2.792495 5.193702 6.529355 24 C 4.941010 5.523352 7.021051 5.352719 3.585949 25 C 5.612397 3.475149 4.082740 6.531268 6.171753 26 C 6.160046 6.702869 8.326527 6.588478 4.722504 27 C 5.225866 5.710025 7.008855 5.442171 4.126442 28 C 7.353917 7.816489 9.424267 7.674043 5.972482 29 C 6.587249 6.980384 8.277332 6.710049 5.511136 30 C 7.538296 7.938109 9.403703 7.727693 6.302803 31 C 8.919003 9.261733 10.705435 9.041695 7.719909 32 H 1.093370 2.820468 2.635074 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184145 2.624527 34 H 2.746415 1.088995 2.863252 4.224678 3.072332 35 H 2.167545 4.191446 3.541569 1.090542 2.755586 36 H 2.171109 4.245534 2.704411 1.092563 3.447502 37 H 2.163677 4.706012 4.018102 1.092474 2.726292 38 H 3.224472 2.424240 2.713665 3.780684 3.754848 39 H 3.754618 3.880252 2.130405 3.633744 4.938846 40 H 5.160709 5.067991 3.424296 5.641661 6.474508 41 H 5.625663 5.706046 3.422494 5.392151 7.024243 42 H 4.987951 2.864165 3.752809 6.272092 5.569078 43 H 4.950316 5.421670 7.181542 5.813787 3.495956 44 H 6.467531 4.458258 4.880715 7.254567 7.021158 45 H 6.338560 6.920603 8.607333 6.861660 4.845965 46 H 4.582875 5.062827 6.147756 4.727715 3.726422 47 H 8.289244 8.742232 10.415551 8.629908 6.866061 48 H 7.054417 7.379886 8.513123 7.064616 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796697 0.000000 19 C 1.383865 2.783043 7.992288 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512211 4.146633 6.838972 4.231660 4.779729 22 C 6.655541 7.280627 1.367524 8.010959 8.550801 23 C 2.364913 2.384077 8.635266 1.385968 1.384972 24 C 7.900530 7.769770 1.475712 9.254049 9.142611 25 C 4.684378 4.172371 7.311612 5.295846 4.835223 26 C 9.124100 9.134304 2.510020 10.489375 10.501550 27 C 8.073698 7.529191 2.484021 9.380169 8.907317 28 C 10.313381 10.123059 3.780481 11.671350 11.503170 29 C 9.392480 8.694724 3.763646 10.680732 10.061199 30 C 10.434962 9.928171 4.269690 11.759686 11.305408 31 C 11.782695 11.147548 5.704853 13.092402 12.514322 32 H 2.751627 3.851072 4.310075 3.981714 4.821295 33 H 4.138234 4.472328 3.619653 5.461279 5.724297 34 H 2.923691 4.160117 4.698708 4.202664 5.157705 35 H 4.564441 3.834093 4.110043 5.586324 4.990234 36 H 3.375788 3.006444 5.356516 4.162748 3.855258 37 H 4.557384 4.631742 4.321673 5.525835 5.585492 38 H 3.997457 2.872390 4.913067 5.045459 4.186743 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647407 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413457 4.633272 7.090473 4.060004 5.146760 43 H 7.572825 8.317696 2.212357 8.917980 9.575032 44 H 5.568846 4.711400 8.037548 6.063844 5.265448 45 H 9.262021 9.535381 2.740326 10.627905 10.875470 46 H 7.296741 6.558386 2.673252 8.561050 7.928157 47 H 11.252744 11.158067 4.654797 12.618368 12.535894 48 H 9.717811 8.765442 4.630817 10.952216 10.099605 21 22 23 24 25 21 C 0.000000 22 C 6.887794 0.000000 23 C 4.793453 8.844263 0.000000 24 C 7.842897 2.537896 9.783398 0.000000 25 C 2.091282 7.716050 5.337620 8.015673 0.000000 26 C 8.968576 3.031573 11.090636 1.400532 9.218919 27 C 7.911767 3.763486 9.721588 1.400280 7.722729 28 C 9.999015 4.411665 12.189179 2.421699 10.037906 29 C 9.059538 4.946477 10.951935 2.422017 8.677961 30 C 10.040937 5.207936 12.127688 2.794162 9.793562 31 C 11.272925 6.619142 13.399384 4.229348 10.874133 32 H 4.832731 4.221107 4.846564 5.693976 5.970464 33 H 3.238955 3.841553 6.110556 4.617347 3.884534 34 H 2.644531 4.519172 5.146462 5.957251 4.136236 35 H 6.343428 4.880602 5.735339 4.918560 6.513553 36 H 6.019915 5.791774 4.337563 6.413331 6.495716 37 H 6.910569 4.657022 5.955679 5.393450 7.551918 38 H 3.704691 5.656253 5.087374 5.588697 3.184525 39 H 4.595962 7.261576 3.369160 7.389757 4.182978 40 H 4.722153 8.516173 2.161388 9.973686 6.026398 41 H 5.584172 9.420608 2.144251 9.811967 5.309056 42 H 1.080325 6.935527 4.875573 8.213516 3.150641 43 H 7.626808 1.079885 9.814512 2.942677 8.520633 44 H 3.135540 8.553151 5.900930 8.605754 1.080410 45 H 9.184270 2.744570 11.344293 2.162199 9.659383 46 H 7.221979 4.025506 8.807307 2.146580 6.913785 47 H 10.899161 5.074821 13.184701 3.404353 11.000456 48 H 9.326908 5.884771 11.093189 3.404988 8.707388 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073744 7.527797 8.391041 33 H 5.757487 4.828215 6.832114 6.066803 6.965419 34 H 7.023416 6.362500 8.230677 7.672584 8.517325 35 H 6.212367 4.762266 7.163730 5.942832 7.048790 36 H 7.669812 6.423043 8.738874 7.661721 8.736518 37 H 6.492502 5.654661 7.606946 6.901289 7.786405 38 H 6.948181 5.177805 7.789844 6.254146 7.489428 39 H 8.782795 6.971167 9.663798 8.044036 9.336566 40 H 11.150997 10.207373 12.381704 11.535193 12.558736 41 H 11.193709 9.449239 12.122572 10.524500 11.819405 42 H 9.270860 8.448400 10.383487 9.653785 10.558109 43 H 2.929469 4.299333 4.257898 5.300034 5.282887 44 H 9.812754 8.162269 10.524461 8.998398 10.153246 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279801 3.311410 0.000000 34 H 9.881627 2.593499 1.778245 0.000000 35 H 8.298137 3.058454 4.283791 4.731117 0.000000 36 H 10.024218 2.492586 4.743925 4.530580 1.775881 37 H 9.105303 2.474358 4.898115 4.856639 1.774419 38 H 8.656436 4.034875 2.572682 3.479116 3.481532 39 H 10.486973 4.306988 4.508516 4.617258 3.520157 40 H 13.918164 4.511763 6.141407 4.678065 6.461841 41 H 12.964761 5.797293 6.571441 6.157516 5.546187 42 H 11.838337 4.756454 3.632046 2.540601 6.742323 43 H 6.622802 5.156436 4.671913 5.293417 5.938705 44 H 11.138645 6.907503 4.774806 5.187902 7.120415 45 H 4.583630 6.828212 6.012148 7.076300 6.644630 46 H 4.597357 5.589826 4.283223 5.827533 3.960706 47 H 2.675805 8.947585 7.746678 9.088692 8.163802 48 H 2.675812 8.059968 6.517562 8.175648 6.188146 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980067 4.815708 0.000000 39 H 3.152530 4.691458 2.393578 0.000000 40 H 4.970567 6.179405 6.022929 4.948347 0.000000 41 H 4.520229 6.286860 4.733691 2.493945 4.298062 42 H 6.245989 7.042941 4.522066 5.254078 4.318868 43 H 6.830354 5.623635 6.644740 8.319406 9.355919 44 H 7.183434 8.308055 3.708370 4.557569 6.825318 45 H 7.949714 6.655157 7.500122 9.294512 11.201762 46 H 5.631570 5.100233 4.219239 5.944310 9.440559 47 H 9.706797 8.492898 8.836108 10.724635 13.291462 48 H 7.932144 7.349008 6.309546 8.009301 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041924 0.000000 43 H 10.463811 7.606573 0.000000 44 H 5.539638 4.166563 9.360719 0.000000 45 H 11.637221 9.364652 2.295273 10.334946 0.000000 46 H 8.426110 7.827867 4.765966 7.323247 4.294920 47 H 13.175590 11.237030 4.714672 11.497267 2.454835 48 H 10.460069 10.014729 6.315965 8.904614 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293435368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872266746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2286 1769. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000529 -0.000003402 -0.000002351 2 9 0.000000376 -0.000002292 -0.000000412 3 9 -0.000000492 0.000001998 0.000000397 4 8 -0.000000401 0.000001783 0.000000473 5 7 0.000000127 -0.000000703 0.000003273 6 7 -0.000000006 -0.000000445 -0.000001573 7 7 0.000000011 0.000000628 0.000004623 8 7 -0.000000098 -0.000000697 0.000005471 9 7 -0.000000318 0.000001899 -0.000000615 10 6 -0.000000124 0.000000191 0.000000379 11 6 0.000000053 -0.000000342 -0.000001744 12 6 0.000000147 -0.000001156 0.000001390 13 6 -0.000000168 0.000000578 0.000000262 14 6 -0.000000289 0.000001133 -0.000003054 15 6 0.000000137 -0.000001299 -0.000001859 16 6 0.000000393 -0.000000500 -0.000000130 17 6 -0.000000394 0.000002445 0.000000615 18 6 0.000000413 -0.000001441 -0.000001625 19 6 -0.000000189 -0.000000215 -0.000000131 20 6 -0.000000438 0.000002901 0.000000620 21 6 0.000000746 -0.000002218 0.000004141 22 6 0.000000536 -0.000003274 -0.000002227 23 6 -0.000000082 0.000001519 0.000000635 24 6 0.000000044 -0.000000827 -0.000001584 25 6 0.000000313 0.000000623 0.000005354 26 6 0.000000258 -0.000001680 -0.000002068 27 6 -0.000000176 0.000000850 -0.000000776 28 6 0.000000110 -0.000000965 -0.000001973 29 6 -0.000000078 0.000001514 -0.000000465 30 6 0.000000012 0.000000634 -0.000001093 31 6 -0.000000515 0.000001288 -0.000000619 32 1 0.000000227 -0.000001430 -0.000002135 33 1 0.000000260 -0.000001513 0.000001596 34 1 0.000000476 -0.000002549 0.000001049 35 1 -0.000000452 0.000002161 -0.000002696 36 1 -0.000000392 0.000001730 -0.000003058 37 1 -0.000000206 0.000000676 -0.000004442 38 1 -0.000000168 0.000001793 0.000001894 39 1 -0.000000555 0.000003446 0.000000836 40 1 0.000000244 -0.000001199 -0.000000169 41 1 -0.000000736 0.000004246 0.000000949 42 1 0.000000446 -0.000002858 0.000003776 43 1 0.000000719 -0.000004362 -0.000002340 44 1 -0.000000178 0.000001709 0.000006561 45 1 0.000000466 -0.000003046 -0.000002538 46 1 -0.000000308 0.000001618 -0.000000486 47 1 0.000000242 -0.000001806 -0.000002121 48 1 -0.000000519 0.000002857 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000134 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= 2.96D-11 DEPred=-1.05D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00164 0.00296 0.00336 0.00548 0.00727 Eigenvalues --- 0.00896 0.00918 0.01282 0.01420 0.01503 Eigenvalues --- 0.01714 0.01855 0.01967 0.02099 0.02103 Eigenvalues --- 0.02147 0.02161 0.02172 0.02196 0.02205 Eigenvalues --- 0.02212 0.02215 0.02221 0.02239 0.02257 Eigenvalues --- 0.02265 0.02283 0.02290 0.02321 0.02473 Eigenvalues --- 0.02514 0.02706 0.02857 0.03172 0.03918 Eigenvalues --- 0.04946 0.05262 0.05266 0.05553 0.05612 Eigenvalues --- 0.05694 0.05992 0.06428 0.06520 0.07129 Eigenvalues --- 0.07623 0.08319 0.08502 0.09309 0.12432 Eigenvalues --- 0.14496 0.15238 0.15597 0.15936 0.15986 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16030 0.16086 0.16151 0.16436 0.17081 Eigenvalues --- 0.17570 0.19633 0.19931 0.21962 0.22181 Eigenvalues --- 0.22804 0.22901 0.23272 0.23873 0.24015 Eigenvalues --- 0.24227 0.24694 0.24805 0.25003 0.25248 Eigenvalues --- 0.25526 0.25851 0.26203 0.26569 0.27368 Eigenvalues --- 0.28479 0.29143 0.29739 0.30505 0.31944 Eigenvalues --- 0.32475 0.32858 0.33854 0.34511 0.34522 Eigenvalues --- 0.34592 0.34651 0.34709 0.34900 0.35051 Eigenvalues --- 0.35444 0.35489 0.35550 0.35584 0.35653 Eigenvalues --- 0.35732 0.35799 0.36029 0.36062 0.36224 Eigenvalues --- 0.36474 0.40271 0.41409 0.42056 0.42597 Eigenvalues --- 0.42869 0.43546 0.44181 0.45798 0.46533 Eigenvalues --- 0.46724 0.46905 0.47475 0.47749 0.47896 Eigenvalues --- 0.48096 0.49092 0.50044 0.50148 0.51884 Eigenvalues --- 0.52481 0.53594 0.55150 0.56421 0.61275 Eigenvalues --- 0.64568 0.65461 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.21242016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13729 0.86271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92631 -0.00000 -0.00001 -0.00001 -0.00002 -2.92634 D90 0.21691 -0.00000 -0.00001 -0.00001 -0.00002 0.21688 D91 0.22995 -0.00000 -0.00001 -0.00001 -0.00003 0.22993 D92 -2.91001 -0.00000 -0.00001 -0.00001 -0.00003 -2.91004 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13966 0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.601858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701328 2.596187 2 9 0 -3.549688 -0.999803 1.766531 3 9 0 -6.991864 -0.956863 -1.398972 4 8 0 -0.814834 0.236482 -1.265653 5 7 0 -2.119183 2.019123 0.700684 6 7 0 1.555771 -1.052694 0.249860 7 7 0 -1.848936 2.725759 -0.421588 8 7 0 -3.658755 3.572149 0.623528 9 7 0 8.633150 0.990322 -1.670471 10 6 0 -1.514149 -0.222370 -0.134592 11 6 0 -0.878717 -1.580859 0.288809 12 6 0 -1.367177 0.817512 1.004019 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818946 -2.561855 -0.886576 15 6 0 0.489497 -1.408407 0.897809 16 6 0 -3.943044 -0.806080 0.487342 17 6 0 -3.470915 -0.247499 -1.767021 18 6 0 2.659021 -0.984274 1.074834 19 6 0 -5.286140 -0.988394 0.208166 20 6 0 -4.810074 -0.419803 -2.100275 21 6 0 -3.203772 2.529757 1.300537 22 6 0 2.417579 -1.300385 2.383231 23 6 0 -5.695400 -0.787347 -1.100647 24 6 0 3.954071 -0.573987 0.498436 25 6 0 -2.799270 3.644586 -0.421960 26 6 0 5.152256 -0.726554 1.207354 27 6 0 3.990506 -0.017043 -0.785804 28 6 0 6.357686 -0.323854 0.655593 29 6 0 5.190539 0.387158 -1.349134 30 6 0 6.379748 0.236125 -0.627244 31 6 0 7.625947 0.652944 -1.204313 32 1 0 -1.530209 -1.997648 1.061662 33 1 0 -0.313025 1.081599 1.107509 34 1 0 -1.735192 0.429370 1.952609 35 1 0 -0.160318 -2.178862 -1.666835 36 1 0 -1.815098 -2.714641 -1.308515 37 1 0 -0.436392 -3.527073 -0.546715 38 1 0 -1.012714 1.183289 -1.366106 39 1 0 -2.758108 0.033312 -2.532456 40 1 0 -5.983043 -1.274847 0.985307 41 1 0 -5.163979 -0.273350 -3.113409 42 1 0 -3.613114 2.120640 2.212767 43 1 0 3.102492 -1.307209 3.218096 44 1 0 -2.866903 4.390557 -1.200574 45 1 0 5.152766 -1.174166 2.194909 46 1 0 3.064223 0.097081 -1.336133 47 1 0 7.280690 -0.446772 1.210507 48 1 0 5.210200 0.820040 -2.342827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599895 4.266376 6.292658 0.000000 5 N 5.073724 3.506607 6.083426 2.957298 0.000000 6 N 2.560114 5.326237 8.705739 3.094919 4.810882 7 N 5.960637 4.643300 6.400523 2.824591 1.353463 8 N 7.159219 4.713926 5.975957 4.773213 2.188179 9 N 9.348039 12.813864 15.748216 9.486651 11.058638 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372483 2.392313 3.829917 12 C 3.663053 2.940648 6.368664 2.407091 1.449619 13 C 5.014793 2.369919 4.133587 2.419612 2.855133 14 C 3.920874 4.115329 6.398708 2.823899 5.019499 15 C 1.745048 4.151705 7.838997 3.014549 4.311848 16 C 5.234234 1.352251 3.588345 3.734384 3.369534 17 C 6.251299 3.613608 3.610504 2.745975 3.613077 18 C 2.534346 6.247139 9.962934 4.363003 5.656113 19 C 6.542564 2.333216 2.343797 4.864672 4.395150 20 C 7.400012 4.108183 2.353820 4.133914 4.586352 21 C 5.942850 3.576955 5.813218 4.189447 1.340487 22 C 1.715562 6.006575 10.146954 5.111243 5.867905 23 C 7.497676 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622059 11.115766 5.148915 6.606780 25 C 7.097818 5.188735 6.301249 4.032986 2.089253 26 C 4.705642 8.724172 12.422787 6.530648 7.789049 27 C 4.968937 8.020895 11.039551 4.835889 6.609381 28 C 6.079628 9.992354 13.521554 7.446489 8.794821 29 C 6.287200 9.382036 12.256420 6.007843 7.765121 30 C 6.759447 10.288410 13.446888 7.222851 8.784891 31 C 8.190484 11.681280 14.707473 8.451271 10.023124 32 H 2.775281 2.360261 6.080101 3.304466 4.075738 33 H 3.334524 3.904169 7.419210 2.568644 2.075251 34 H 3.346029 2.317230 6.386497 3.352830 2.059631 35 H 4.387966 4.966489 6.945147 2.534409 5.202440 36 H 4.787588 3.924969 5.467804 3.116327 5.151492 37 H 3.827550 4.629343 7.092711 3.850252 5.928582 38 H 5.212923 4.584272 6.350714 0.972466 2.488878 39 H 6.458436 4.491683 4.493320 2.328601 3.847709 40 H 6.948978 2.570443 2.608375 5.836207 5.085338 41 H 8.352830 5.191097 2.597624 4.752809 5.391987 42 H 5.822917 3.152826 5.825086 4.845598 2.128035 43 H 2.452447 6.815646 11.105678 6.150807 6.683393 44 H 8.043875 6.190791 6.756446 4.633742 3.130106 45 H 4.439305 8.714735 12.667093 7.041141 8.081525 46 H 4.898187 7.387388 10.111362 3.882201 5.891567 47 H 6.780266 10.858733 14.518105 8.493274 9.731298 48 H 7.108247 9.845521 12.366835 6.148323 8.026245 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979977 2.254793 0.000000 9 N 7.612547 10.697924 12.767897 0.000000 10 C 3.203381 2.980926 4.424077 10.334274 0.000000 11 C 2.491426 4.471348 5.864652 10.046161 1.558375 12 C 3.551063 2.430197 3.603350 10.353226 1.548997 13 C 4.652167 3.361864 4.203303 11.780237 1.536037 14 C 3.034523 5.407028 6.926105 10.127910 2.553816 15 C 1.297424 4.929545 6.487617 8.869557 2.546985 16 C 5.509463 4.205394 4.389563 12.885801 2.574306 17 C 5.475739 3.644348 4.509958 12.167576 2.548410 18 C 1.379284 6.027048 7.802497 6.864834 4.411185 19 C 6.842340 5.099597 4.859985 14.184189 3.864219 20 C 6.815253 4.634748 4.967929 13.523810 3.842657 21 C 6.049060 2.199935 1.323606 12.300791 3.533925 22 C 2.314160 6.502307 7.984985 7.766155 4.791662 23 C 7.380634 5.253410 5.111351 14.449642 4.328432 24 C 2.458210 6.738670 8.669557 5.389341 5.515958 25 C 6.440665 1.321884 1.355362 11.802716 4.085030 26 C 3.736023 7.974247 9.821081 4.831787 6.818795 27 C 2.841322 6.461788 8.566196 4.832345 5.546842 28 C 4.873829 8.820947 10.747509 3.509326 7.912046 29 C 4.223920 7.475534 9.609661 3.509791 6.841014 30 C 5.069628 8.599524 10.651997 2.595179 7.922533 31 C 6.470770 9.730500 11.798613 1.159993 9.244016 32 H 3.327947 4.961068 5.978738 10.940127 2.140769 33 H 2.963641 2.720373 4.198927 9.368006 2.164683 34 H 3.990777 3.305019 3.917092 10.997449 2.197734 35 H 2.808369 5.334546 7.110482 9.347128 2.829927 36 H 4.068582 5.512326 6.830490 11.091603 2.771296 37 H 3.275026 6.411619 7.883657 10.194424 3.500352 38 H 3.769361 1.992635 4.082503 9.652593 1.934927 39 H 5.246927 3.540004 4.826465 11.463841 2.713404 40 H 7.577859 5.922419 5.387631 15.027216 4.725769 41 H 7.554733 5.218244 5.569404 13.929813 4.711392 42 H 6.374984 3.227743 2.152822 12.896827 3.924977 43 H 3.356717 7.350427 8.732375 7.730777 5.807819 44 H 7.161898 2.101101 2.150388 12.001401 4.923958 45 H 4.091008 8.430855 10.131123 5.633759 7.126026 46 H 2.472405 5.646723 7.817596 5.650009 4.744179 47 H 5.836496 9.801978 11.669093 3.492051 8.899935 48 H 4.856337 7.560048 9.748422 3.492512 7.154005 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838018 4.492072 17 C 3.567041 3.638493 1.394848 3.628273 4.912626 18 C 3.672784 4.411544 5.890143 4.293268 2.217670 19 C 4.447797 4.387818 2.448942 4.861076 5.831810 20 C 4.744612 4.798035 2.438513 4.689409 6.168574 21 C 4.829766 2.528396 3.456405 6.032857 5.414016 22 C 3.915461 4.551053 6.181977 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193699 6.529357 24 C 4.941010 5.523365 7.021053 5.352716 3.585949 25 C 5.612397 3.475148 4.082742 6.531268 6.171752 26 C 6.160048 6.702872 8.326527 6.588484 4.722506 27 C 5.225863 5.710054 7.008860 5.442155 4.126440 28 C 7.353918 7.816496 9.424268 7.674045 5.972483 29 C 6.587247 6.980414 8.277337 6.710034 5.511134 30 C 7.538296 7.938128 9.403706 7.727687 6.302803 31 C 8.919002 9.261754 10.705438 9.041687 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184147 2.624528 34 H 2.746416 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191447 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704409 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713669 3.780688 3.754842 39 H 3.754623 3.880247 2.130405 3.633753 4.938847 40 H 5.160707 5.067991 3.424296 5.641651 6.474509 41 H 5.625668 5.706041 3.422494 5.392156 7.024245 42 H 4.987949 2.864166 3.752797 6.272085 5.569085 43 H 4.950316 5.421671 7.181543 5.813789 3.495956 44 H 6.467531 4.458258 4.880720 7.254568 7.021155 45 H 6.338565 6.920596 8.607332 6.861674 4.845969 46 H 4.582870 5.062869 6.147764 4.727689 3.726419 47 H 8.289246 8.742234 10.415551 8.629915 6.866063 48 H 7.054412 7.379923 8.513129 7.064594 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796698 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512210 4.146617 6.838984 4.231656 4.779711 22 C 6.655544 7.280627 1.367524 8.010963 8.550802 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769769 1.475712 9.254053 9.142610 25 C 4.684387 4.172365 7.311613 5.295856 4.835219 26 C 9.124102 9.134303 2.510020 10.489378 10.501549 27 C 8.073705 7.529190 2.484021 9.380174 8.907315 28 C 10.313384 10.123057 3.780481 11.671353 11.503168 29 C 9.392487 8.694723 3.763646 10.680736 10.061196 30 C 10.434967 9.928170 4.269690 11.759690 11.305405 31 C 11.782700 11.147546 5.704853 13.092405 12.514318 32 H 2.751627 3.851079 4.310075 3.981716 4.821303 33 H 4.138235 4.472327 3.619662 5.461279 5.724294 34 H 2.923689 4.160113 4.698722 4.202662 5.157700 35 H 4.564431 3.834091 4.110044 5.586313 4.990230 36 H 3.375776 3.006451 5.356516 4.162737 3.855262 37 H 4.557377 4.631748 4.321670 5.525830 5.585497 38 H 3.997462 2.872394 4.913060 5.045464 4.186748 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413449 4.633251 7.090491 4.059991 5.146736 43 H 7.572828 8.317695 2.212357 8.917985 9.575033 44 H 5.568858 4.711397 8.037545 6.063857 5.265448 45 H 9.262022 9.535381 2.740327 10.627907 10.875470 46 H 7.296750 6.558386 2.673253 8.561056 7.928155 47 H 11.252746 11.158064 4.654798 12.618370 12.535892 48 H 9.717819 8.765441 4.630818 10.952221 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887801 0.000000 23 C 4.793441 8.844266 0.000000 24 C 7.842915 2.537896 9.783399 0.000000 25 C 2.091282 7.716045 5.337623 8.015679 0.000000 26 C 8.968581 3.031572 11.090636 1.400532 9.218910 27 C 7.911804 3.763489 9.721588 1.400280 7.722757 28 C 9.999026 4.411665 12.189179 2.421699 10.037902 29 C 9.059578 4.946480 10.951935 2.422017 8.677992 30 C 10.040964 5.207937 12.127688 2.794163 9.793576 31 C 11.272955 6.619144 13.399383 4.229348 10.874150 32 H 4.832729 4.221107 4.846569 5.693976 5.970465 33 H 3.238957 3.841551 6.110555 4.617363 3.884533 34 H 2.644532 4.519181 5.146457 5.957270 4.136236 35 H 6.343422 4.880605 5.735331 4.918558 6.513550 36 H 6.019907 5.791775 4.337559 6.413329 6.495718 37 H 6.910566 4.657023 5.955679 5.393443 7.551918 38 H 3.704686 5.656242 5.087379 5.588693 3.184522 39 H 4.595943 7.261574 3.369160 7.389754 4.182965 40 H 4.722153 8.516178 2.161388 9.973690 6.026412 41 H 5.584151 9.420609 2.144251 9.811964 5.309047 42 H 1.080325 6.935541 4.875552 8.213540 3.150641 43 H 7.626815 1.079885 9.814515 2.942678 8.520626 44 H 3.135540 8.553142 5.900938 8.605755 1.080410 45 H 9.184262 2.744567 11.344295 2.162199 9.659361 46 H 7.222029 4.025510 8.807308 2.146580 6.913831 47 H 10.899164 5.074819 13.184701 3.404353 11.000443 48 H 9.326959 5.884774 11.093188 3.404988 8.707433 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757489 4.828253 6.832123 6.066841 6.965444 34 H 7.023426 6.362531 8.230690 7.672616 8.517349 35 H 6.212375 4.762249 7.163735 5.942816 7.048785 36 H 7.669818 6.423029 8.738877 7.661708 8.736513 37 H 6.492507 5.654636 7.606947 6.901264 7.786393 38 H 6.948169 5.177814 7.789835 6.254155 7.489428 39 H 8.782792 6.971164 9.663794 8.044032 9.336562 40 H 11.151000 10.207379 12.381707 11.535199 12.558740 41 H 11.193708 9.449235 12.122569 10.524494 11.819400 42 H 9.270873 8.448441 10.383506 9.653829 10.558142 43 H 2.929467 4.299338 4.257898 5.300039 5.282890 44 H 9.812740 8.162294 10.524451 8.998425 10.153254 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279827 3.311405 0.000000 34 H 9.881653 2.593496 1.778245 0.000000 35 H 8.298130 3.058454 4.283797 4.731118 0.000000 36 H 10.024212 2.492585 4.743927 4.530576 1.775881 37 H 9.105289 2.474359 4.898116 4.856639 1.774419 38 H 8.656437 4.034876 2.572679 3.479114 3.481534 39 H 10.486969 4.306996 4.508513 4.617253 3.520160 40 H 13.918169 4.511762 6.141407 4.678062 6.461829 41 H 12.964755 5.797302 6.571438 6.157510 5.546186 42 H 11.838373 4.756451 3.632051 2.540604 6.742317 43 H 6.622805 5.156435 4.671909 5.293425 5.938708 44 H 11.138656 6.907505 4.774803 5.187902 7.120412 45 H 4.583630 6.828215 6.012136 7.076299 6.644648 46 H 4.597356 5.589822 4.283278 5.827574 3.960674 47 H 2.675805 8.947587 7.746679 9.088700 8.163812 48 H 2.675812 8.059964 6.517610 8.175687 6.188121 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152546 4.691469 2.393579 0.000000 40 H 4.970552 6.179397 6.022935 4.948347 0.000000 41 H 4.520237 6.286868 4.733695 2.493945 4.298062 42 H 6.245977 7.042937 4.522062 5.254057 4.318860 43 H 6.830355 5.623637 6.644727 8.319403 9.355925 44 H 7.183439 8.308056 3.708367 4.557558 6.825336 45 H 7.949728 6.655176 7.500104 9.294510 11.201764 46 H 5.631547 5.100194 4.219261 5.944308 9.440566 47 H 9.706805 8.492905 8.836095 10.724631 13.291465 48 H 7.932124 7.348974 6.309563 8.009297 11.863967 41 42 43 44 45 41 H 0.000000 42 H 6.041897 0.000000 43 H 10.463812 7.606589 0.000000 44 H 5.539633 4.166563 9.360708 0.000000 45 H 11.637222 9.364653 2.295264 10.334918 0.000000 46 H 8.426104 7.827919 4.765973 7.323290 4.294920 47 H 13.175587 11.237042 4.714669 11.497248 2.454834 48 H 10.460061 10.014783 6.315971 8.904658 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290518478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869349868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3178 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003465 -0.000002300 2 9 0.000000382 -0.000002259 -0.000000414 3 9 -0.000000334 0.000002004 0.000000469 4 8 -0.000000256 0.000001637 0.000000579 5 7 0.000000309 -0.000000901 0.000003339 6 7 0.000000109 -0.000000351 -0.000001649 7 7 -0.000000010 0.000000656 0.000004094 8 7 0.000000246 -0.000000749 0.000005653 9 7 -0.000000271 0.000001959 -0.000000600 10 6 -0.000000021 0.000000208 0.000000150 11 6 0.000000049 -0.000000434 -0.000001748 12 6 0.000000249 -0.000001332 0.000001526 13 6 -0.000000083 0.000000663 0.000000226 14 6 -0.000000273 0.000001164 -0.000003059 15 6 0.000000109 -0.000001261 -0.000001806 16 6 0.000000050 -0.000000593 0.000000029 17 6 -0.000000423 0.000002380 0.000000549 18 6 0.000000238 -0.000001546 -0.000001795 19 6 0.000000053 -0.000000158 0.000000057 20 6 -0.000000493 0.000002870 0.000000679 21 6 0.000000273 -0.000001652 0.000004162 22 6 0.000000519 -0.000003226 -0.000002179 23 6 -0.000000269 0.000001581 0.000000348 24 6 0.000000084 -0.000000796 -0.000001549 25 6 0.000000015 0.000000578 0.000005564 26 6 0.000000261 -0.000001776 -0.000002011 27 6 -0.000000161 0.000000888 -0.000000813 28 6 0.000000196 -0.000001067 -0.000001807 29 6 -0.000000272 0.000001623 -0.000000560 30 6 -0.000000088 0.000000630 -0.000001060 31 6 -0.000000421 0.000001277 -0.000000689 32 1 0.000000195 -0.000001384 -0.000002172 33 1 0.000000301 -0.000001487 0.000001611 34 1 0.000000469 -0.000002560 0.000001098 35 1 -0.000000432 0.000002169 -0.000002724 36 1 -0.000000372 0.000001747 -0.000003041 37 1 -0.000000222 0.000000703 -0.000004421 38 1 -0.000000285 0.000001792 0.000001920 39 1 -0.000000562 0.000003381 0.000000803 40 1 0.000000193 -0.000001162 -0.000000186 41 1 -0.000000712 0.000004208 0.000000949 42 1 0.000000593 -0.000002856 0.000003755 43 1 0.000000708 -0.000004367 -0.000002320 44 1 -0.000000138 0.000001618 0.000006564 45 1 0.000000484 -0.000003087 -0.000002633 46 1 -0.000000292 0.000001662 -0.000000448 47 1 0.000000264 -0.000001851 -0.000002156 48 1 -0.000000515 0.000002921 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000029 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= 3.18D-11 DEPred=-5.60D-11 R=-5.68D-01 Trust test=-5.68D-01 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00171 0.00317 0.00362 0.00500 0.00599 Eigenvalues --- 0.00856 0.00944 0.01161 0.01417 0.01503 Eigenvalues --- 0.01728 0.01867 0.01954 0.02094 0.02101 Eigenvalues --- 0.02142 0.02158 0.02166 0.02195 0.02205 Eigenvalues --- 0.02213 0.02216 0.02223 0.02239 0.02253 Eigenvalues --- 0.02266 0.02279 0.02288 0.02321 0.02469 Eigenvalues --- 0.02512 0.02689 0.02811 0.03258 0.03924 Eigenvalues --- 0.04947 0.05188 0.05278 0.05545 0.05611 Eigenvalues --- 0.05693 0.06049 0.06418 0.06537 0.06933 Eigenvalues --- 0.07653 0.08320 0.08448 0.09324 0.12347 Eigenvalues --- 0.14716 0.15055 0.15558 0.15940 0.15971 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16033 0.16091 0.16152 0.16403 0.17084 Eigenvalues --- 0.17537 0.19570 0.20103 0.21980 0.22249 Eigenvalues --- 0.22848 0.23023 0.23397 0.23940 0.24076 Eigenvalues --- 0.24211 0.24751 0.24810 0.25005 0.25160 Eigenvalues --- 0.25545 0.25875 0.26099 0.26603 0.27335 Eigenvalues --- 0.28472 0.29098 0.29757 0.30582 0.31964 Eigenvalues --- 0.32562 0.32830 0.33491 0.34517 0.34530 Eigenvalues --- 0.34584 0.34627 0.34676 0.34900 0.35084 Eigenvalues --- 0.35428 0.35490 0.35547 0.35582 0.35663 Eigenvalues --- 0.35747 0.35797 0.36028 0.36063 0.36279 Eigenvalues --- 0.36349 0.40410 0.41301 0.42058 0.42616 Eigenvalues --- 0.42925 0.43536 0.44391 0.45869 0.46368 Eigenvalues --- 0.46534 0.46832 0.47507 0.47770 0.47902 Eigenvalues --- 0.47971 0.49130 0.50016 0.50351 0.51975 Eigenvalues --- 0.52486 0.53604 0.55077 0.56494 0.61161 Eigenvalues --- 0.64243 0.65157 1.28693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.01644345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81439 0.18561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 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0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000015 0.000004 NO Predicted change in Energy=-4.475472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701317 2.596196 2 9 0 -3.549691 -0.999813 1.766529 3 9 0 -6.991858 -0.956869 -1.398984 4 8 0 -0.814831 0.236486 -1.265643 5 7 0 -2.119188 2.019126 0.700687 6 7 0 1.555772 -1.052690 0.249865 7 7 0 -1.848927 2.725768 -0.421578 8 7 0 -3.658773 3.572139 0.623507 9 7 0 8.633150 0.990310 -1.670485 10 6 0 -1.514149 -0.222367 -0.134584 11 6 0 -0.878716 -1.580854 0.288820 12 6 0 -1.367184 0.817516 1.004028 13 6 0 -2.998761 -0.433022 -0.467691 14 6 0 -0.818946 -2.561853 -0.886562 15 6 0 0.489499 -1.408400 0.897817 16 6 0 -3.943045 -0.806086 0.487340 17 6 0 -3.470910 -0.247494 -1.767020 18 6 0 2.659024 -0.984270 1.074837 19 6 0 -5.286139 -0.988402 0.208159 20 6 0 -4.810067 -0.419800 -2.100279 21 6 0 -3.203794 2.529749 1.300521 22 6 0 2.417584 -1.300377 2.383235 23 6 0 -5.695396 -0.787351 -1.100655 24 6 0 3.954074 -0.573986 0.498435 25 6 0 -2.799269 3.644587 -0.421965 26 6 0 5.152262 -0.726573 1.207343 27 6 0 3.990504 -0.017025 -0.785797 28 6 0 6.357691 -0.323876 0.655579 29 6 0 5.190537 0.387173 -1.349131 30 6 0 6.379749 0.236120 -0.627252 31 6 0 7.625948 0.652935 -1.204324 32 1 0 -1.530207 -1.997641 1.061675 33 1 0 -0.313032 1.081604 1.107524 34 1 0 -1.735204 0.429374 1.952615 35 1 0 -0.160319 -2.178862 -1.666824 36 1 0 -1.815099 -2.714642 -1.308499 37 1 0 -0.436391 -3.527070 -0.546699 38 1 0 -1.012706 1.183294 -1.366094 39 1 0 -2.758102 0.033322 -2.532451 40 1 0 -5.983043 -1.274861 0.985296 41 1 0 -5.163969 -0.273344 -3.113413 42 1 0 -3.613149 2.120626 2.212742 43 1 0 3.102499 -1.307200 3.218098 44 1 0 -2.866894 4.390560 -1.200578 45 1 0 5.152775 -1.174199 2.194891 46 1 0 3.064218 0.097114 -1.336119 47 1 0 7.280698 -0.446810 1.210483 48 1 0 5.210194 0.820068 -2.342818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599891 4.266376 6.292658 0.000000 5 N 5.073727 3.506615 6.083427 2.957297 0.000000 6 N 2.560114 5.326239 8.705738 3.094914 4.810886 7 N 5.960633 4.643314 6.400537 2.824592 1.353463 8 N 7.159226 4.713931 5.975939 4.773204 2.188179 9 N 9.348039 12.813871 15.748209 9.486648 11.058648 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372484 2.392313 3.829917 12 C 3.663055 2.940652 6.368663 2.407092 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855134 14 C 3.920874 4.115317 6.398703 2.823902 5.019499 15 C 1.745048 4.151707 7.838998 3.014546 4.311850 16 C 5.234240 1.352251 3.588345 3.734385 3.369539 17 C 6.251302 3.613608 3.610504 2.745974 3.613073 18 C 2.534346 6.247146 9.962935 4.362998 5.656120 19 C 6.542571 2.333216 2.343797 4.864673 4.395155 20 C 7.400017 4.108183 2.353820 4.133914 4.586350 21 C 5.942859 3.576956 5.813198 4.189438 1.340487 22 C 1.715562 6.006583 10.146959 5.111239 5.867911 23 C 7.497683 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622065 11.115765 5.148911 6.606788 25 C 7.097818 5.188746 6.301252 4.032981 2.089253 26 C 4.705642 8.724181 12.422787 6.530646 7.789066 27 C 4.968936 8.020897 11.039547 4.835883 6.609379 28 C 6.079628 9.992364 13.521552 7.446487 8.794838 29 C 6.287199 9.382039 12.256414 6.007838 7.765121 30 C 6.759446 10.288416 13.446884 7.222847 8.784901 31 C 8.190483 11.681286 14.707468 8.451268 10.023134 32 H 2.775282 2.360254 6.080106 3.304466 4.075737 33 H 3.334520 3.904171 7.419210 2.568646 2.075250 34 H 3.346037 2.317233 6.386494 3.352831 2.059631 35 H 4.387966 4.966480 6.945137 2.534411 5.202440 36 H 4.787588 3.924953 5.467796 3.116333 5.151491 37 H 3.827550 4.629330 7.092706 3.850254 5.928582 38 H 5.212916 4.584275 6.350720 0.972466 2.488876 39 H 6.458438 4.491683 4.493320 2.328600 3.847702 40 H 6.948986 2.570443 2.608375 5.836207 5.085344 41 H 8.352835 5.191097 2.597624 4.752809 5.391982 42 H 5.822933 3.152819 5.825051 4.845589 2.128035 43 H 2.452448 6.815657 11.105684 6.150802 6.683399 44 H 8.043873 6.190804 6.756456 4.633737 3.130107 45 H 4.439305 8.714747 12.667095 7.041139 8.081548 46 H 4.898185 7.387386 10.111355 3.882192 5.891555 47 H 6.780267 10.858745 14.518105 8.493273 9.731321 48 H 7.108246 9.845522 12.366827 6.148317 8.026239 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979981 2.254792 0.000000 9 N 7.612547 10.697922 12.767914 0.000000 10 C 3.203381 2.980930 4.424070 10.334275 0.000000 11 C 2.491426 4.471350 5.864646 10.046161 1.558375 12 C 3.551070 2.430197 3.603350 10.353238 1.548997 13 C 4.652166 3.361875 4.203290 11.780235 1.536037 14 C 3.034523 5.407033 6.926095 10.127908 2.553815 15 C 1.297424 4.929542 6.487618 8.869556 2.546985 16 C 5.509464 4.205408 4.389557 12.885803 2.574307 17 C 5.475737 3.644356 4.509935 12.167569 2.548410 18 C 1.379284 6.027044 7.802507 6.864833 4.411186 19 C 6.842340 5.099613 4.859977 14.184188 3.864220 20 C 6.815250 4.634758 4.967904 13.523802 3.842657 21 C 6.049067 2.199935 1.323606 12.300813 3.533917 22 C 2.314160 6.502303 7.984997 7.766154 4.791663 23 C 7.380633 5.253424 5.111332 14.449637 4.328432 24 C 2.458210 6.738666 8.669569 5.389340 5.515959 25 C 6.440663 1.321884 1.355363 11.802719 4.085028 26 C 3.736021 7.974252 9.821106 4.831787 6.818799 27 C 2.841323 6.461775 8.566194 4.832345 5.546841 28 C 4.873828 8.820951 10.747535 3.509326 7.912049 29 C 4.223921 7.475522 9.609661 3.509790 6.841014 30 C 5.069627 8.599521 10.652012 2.595179 7.922535 31 C 6.470769 9.730497 11.798629 1.159993 9.244017 32 H 3.327947 4.961070 5.978732 10.940126 2.140769 33 H 2.963649 2.720368 4.198931 9.368022 2.164683 34 H 3.990788 3.305019 3.917093 10.997466 2.197734 35 H 2.808368 5.334551 7.110472 9.347126 2.829927 36 H 4.068581 5.512334 6.830476 11.091600 2.771296 37 H 3.275025 6.411623 7.883648 10.194419 3.500352 38 H 3.769354 1.992637 4.082495 9.652587 1.934928 39 H 5.246924 3.540006 4.826438 11.463831 2.713404 40 H 7.577859 5.922436 5.387628 15.027218 4.725769 41 H 7.554730 5.218252 5.569374 13.929801 4.711392 42 H 6.374995 3.227743 2.152822 12.896857 3.924966 43 H 3.356717 7.350421 8.732391 7.730776 5.807820 44 H 7.161893 2.101101 2.150388 12.001396 4.923957 45 H 4.091005 8.430865 10.131157 5.633759 7.126030 46 H 2.472408 5.646699 7.817579 5.650009 4.744175 47 H 5.836494 9.801987 11.669127 3.492051 8.899939 48 H 4.856339 7.560030 9.748413 3.492512 7.154003 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075543 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838009 4.492073 17 C 3.567043 3.638491 1.394848 3.628274 4.912627 18 C 3.672784 4.411552 5.890144 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861067 5.831811 20 C 4.744614 4.798033 2.438513 4.689408 6.168575 21 C 4.829761 2.528396 3.456389 6.032847 5.414019 22 C 3.915461 4.551060 6.181980 4.770537 2.436318 23 C 5.075499 5.073333 2.792495 5.193694 6.529358 24 C 4.941010 5.523376 7.021053 5.352714 3.585949 25 C 5.612395 3.475148 4.082743 6.531266 6.171750 26 C 6.160046 6.702889 8.326529 6.588476 4.722504 27 C 5.225865 5.710057 7.008857 5.442161 4.126441 28 C 7.353917 7.816513 9.424269 7.674038 5.972482 29 C 6.587248 6.980419 8.277334 6.710038 5.511135 30 C 7.538295 7.938140 9.403705 7.727685 6.302803 31 C 8.919002 9.261766 10.705436 9.041685 7.719909 32 H 1.093370 2.820463 2.635080 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184150 2.624529 34 H 2.746417 1.088995 2.863248 4.224677 3.072347 35 H 2.167545 4.191450 3.541557 1.090542 2.755587 36 H 2.171109 4.245533 2.704404 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780691 3.754836 39 H 3.754627 3.880244 2.130405 3.633759 4.938847 40 H 5.160704 5.067993 3.424296 5.641640 6.474511 41 H 5.625670 5.706039 3.422494 5.392158 7.024246 42 H 4.987941 2.864166 3.752774 6.272070 5.569091 43 H 4.950316 5.421677 7.181546 5.813787 3.495957 44 H 6.467530 4.458257 4.880723 7.254567 7.021151 45 H 6.338561 6.920617 8.607336 6.861661 4.845966 46 H 4.582873 5.062863 6.147758 4.727703 3.726421 47 H 8.289244 8.742254 10.415553 8.629905 6.866062 48 H 7.054415 7.379924 8.513124 7.064602 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796696 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512201 4.146594 6.838998 4.231643 4.779686 22 C 6.655549 7.280628 1.367524 8.010969 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769766 1.475712 9.254054 9.142606 25 C 4.684395 4.172358 7.311613 5.295864 4.835214 26 C 9.124107 9.134300 2.510020 10.489382 10.501546 27 C 8.073704 7.529184 2.484021 9.380172 8.907309 28 C 10.313389 10.123054 3.780481 11.671356 11.503164 29 C 9.392486 8.694716 3.763646 10.680734 10.061188 30 C 10.434969 9.928164 4.269690 11.759690 11.305399 31 C 11.782701 11.147540 5.704853 13.092405 12.514310 32 H 2.751627 3.851085 4.310075 3.981718 4.821309 33 H 4.138236 4.472326 3.619671 5.461279 5.724294 34 H 2.923689 4.160110 4.698736 4.202661 5.157696 35 H 4.564422 3.834088 4.110043 5.586303 4.990224 36 H 3.375763 3.006454 5.356515 4.162724 3.855262 37 H 4.557369 4.631750 4.321667 5.525821 5.585498 38 H 3.997466 2.872397 4.913052 5.045470 4.186752 39 H 3.350796 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413428 4.633221 7.090512 4.059963 5.146701 43 H 7.572836 8.317697 2.212357 8.917993 9.575036 44 H 5.568869 4.711395 8.037541 6.063870 5.265449 45 H 9.262029 9.535380 2.740326 10.627913 10.875469 46 H 7.296746 6.558379 2.673252 8.561051 7.928147 47 H 11.252752 11.158062 4.654797 12.618374 12.535888 48 H 9.717816 8.765432 4.630817 10.952217 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887817 0.000000 23 C 4.793420 8.844270 0.000000 24 C 7.842932 2.537896 9.783398 0.000000 25 C 2.091282 7.716046 5.337626 8.015680 0.000000 26 C 8.968611 3.031573 11.090636 1.400532 9.218922 27 C 7.911808 3.763487 9.721584 1.400280 7.722745 28 C 9.999056 4.411666 12.189178 2.421699 10.037914 29 C 9.059585 4.946478 10.951930 2.422017 8.677982 30 C 10.040983 5.207937 12.127684 2.794162 9.793578 31 C 11.272975 6.619143 13.399379 4.229348 10.874153 32 H 4.832722 4.221108 4.846573 5.693976 5.970464 33 H 3.238962 3.841554 6.110555 4.617376 3.884532 34 H 2.644534 4.519194 5.146455 5.957285 4.136237 35 H 6.343413 4.880604 5.735322 4.918557 6.513546 36 H 6.019892 5.791774 4.337551 6.413327 6.495716 37 H 6.910557 4.657021 5.955675 5.393439 7.551915 38 H 3.704678 5.656234 5.087385 5.588685 3.184517 39 H 4.595918 7.261573 3.369160 7.389749 4.182951 40 H 4.722145 8.516186 2.161388 9.973693 6.026423 41 H 5.584123 9.420610 2.144251 9.811959 5.309038 42 H 1.080325 6.935566 4.875518 8.213565 3.150642 43 H 7.626835 1.079885 9.814521 2.942677 8.520628 44 H 3.135540 8.553139 5.900946 8.605751 1.080410 45 H 9.184300 2.744570 11.344297 2.162199 9.659380 46 H 7.222019 4.025507 8.807301 2.146580 6.913807 47 H 10.899201 5.074821 13.184701 3.404353 11.000461 48 H 9.326957 5.884772 11.093180 3.404988 8.707415 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149329 8.073744 7.527796 8.391041 33 H 5.757509 4.828258 6.832143 6.066849 6.965459 34 H 7.023448 6.362539 8.230713 7.672626 8.517366 35 H 6.212367 4.762256 7.163727 5.942821 7.048783 36 H 7.669810 6.423035 8.738870 7.661712 8.736511 37 H 6.492494 5.654643 7.606936 6.901269 7.786389 38 H 6.948165 5.177801 7.789832 6.254144 7.489421 39 H 8.782787 6.971156 9.663788 8.044023 9.336553 40 H 11.151006 10.207378 12.381713 11.535198 12.558743 41 H 11.193702 9.449226 12.122562 10.524484 11.819391 42 H 9.270912 8.448452 10.383545 9.653843 10.558170 43 H 2.929469 4.299335 4.257899 5.300036 5.282889 44 H 9.812746 8.162276 10.524456 8.998409 10.153250 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279843 3.311400 0.000000 34 H 9.881670 2.593492 1.778245 0.000000 35 H 8.298128 3.058454 4.283803 4.731120 0.000000 36 H 10.024210 2.492585 4.743928 4.530572 1.775881 37 H 9.105285 2.474359 4.898117 4.856639 1.774419 38 H 8.656431 4.034876 2.572678 3.479113 3.481537 39 H 10.486959 4.307003 4.508511 4.617250 3.520162 40 H 13.918170 4.511762 6.141408 4.678062 6.461817 41 H 12.964744 5.797309 6.571437 6.157507 5.546182 42 H 11.838402 4.756441 3.632058 2.540606 6.742304 43 H 6.622804 5.156436 4.671912 5.293439 5.938707 44 H 11.138652 6.907505 4.774801 5.187903 7.120410 45 H 4.583630 6.828212 6.012159 7.076326 6.644634 46 H 4.597356 5.589826 4.283273 5.827574 3.960691 47 H 2.675805 8.947585 7.746702 9.088726 8.163801 48 H 2.675811 8.059967 6.517614 8.175692 6.188131 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980083 4.815712 0.000000 39 H 3.152557 4.691476 2.393581 0.000000 40 H 4.970536 6.179386 6.022941 4.948347 0.000000 41 H 4.520241 6.286872 4.733699 2.493945 4.298062 42 H 6.245954 7.042924 4.522053 5.254027 4.318837 43 H 6.830354 5.623634 6.644719 8.319402 9.355935 44 H 7.183440 8.308054 3.708363 4.557548 6.825352 45 H 7.949715 6.655156 7.500103 9.294506 11.201772 46 H 5.631560 5.100211 4.219242 5.944299 9.440562 47 H 9.706795 8.492889 8.836094 10.724625 13.291472 48 H 7.932133 7.348985 6.309549 8.009286 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041859 0.000000 43 H 10.463813 7.606619 0.000000 44 H 5.539630 4.166564 9.360705 0.000000 45 H 11.637218 9.364700 2.295272 10.334932 0.000000 46 H 8.426095 7.827915 4.765968 7.323260 4.294920 47 H 13.175581 11.237089 4.714673 11.497260 2.454834 48 H 10.460049 10.014788 6.315967 8.904632 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290602403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869433513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3008. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2062 123. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000547 -0.000003507 -0.000002315 2 9 0.000000385 -0.000002247 -0.000000372 3 9 -0.000000320 0.000002007 0.000000478 4 8 -0.000000271 0.000001655 0.000000697 5 7 0.000000183 -0.000000890 0.000003060 6 7 0.000000029 -0.000000433 -0.000001592 7 7 -0.000000089 0.000000356 0.000004097 8 7 0.000000240 -0.000000643 0.000005767 9 7 -0.000000514 0.000001885 -0.000000464 10 6 -0.000000038 0.000000151 0.000000202 11 6 0.000000005 -0.000000338 -0.000001801 12 6 0.000000262 -0.000001286 0.000001500 13 6 -0.000000120 0.000000702 0.000000154 14 6 -0.000000251 0.000001141 -0.000003102 15 6 0.000000232 -0.000001210 -0.000001846 16 6 0.000000087 -0.000000573 -0.000000014 17 6 -0.000000352 0.000002396 0.000000669 18 6 0.000000179 -0.000001507 -0.000001843 19 6 0.000000050 -0.000000141 0.000000038 20 6 -0.000000518 0.000002848 0.000000680 21 6 0.000000542 -0.000001600 0.000004232 22 6 0.000000544 -0.000003248 -0.000002123 23 6 -0.000000281 0.000001594 0.000000356 24 6 0.000000154 -0.000000804 -0.000001536 25 6 0.000000027 0.000000521 0.000005623 26 6 0.000000219 -0.000001748 -0.000002045 27 6 -0.000000212 0.000000854 -0.000000814 28 6 0.000000065 -0.000001148 -0.000001521 29 6 -0.000000475 0.000001569 -0.000000650 30 6 -0.000000272 0.000000590 -0.000000982 31 6 0.000000259 0.000001501 -0.000001035 32 1 0.000000193 -0.000001381 -0.000002161 33 1 0.000000277 -0.000001477 0.000001626 34 1 0.000000472 -0.000002558 0.000001067 35 1 -0.000000432 0.000002170 -0.000002712 36 1 -0.000000358 0.000001740 -0.000003036 37 1 -0.000000210 0.000000700 -0.000004437 38 1 -0.000000283 0.000001801 0.000001904 39 1 -0.000000594 0.000003347 0.000000771 40 1 0.000000193 -0.000001157 -0.000000192 41 1 -0.000000715 0.000004206 0.000000934 42 1 0.000000569 -0.000002806 0.000003757 43 1 0.000000707 -0.000004352 -0.000002317 44 1 -0.000000164 0.000001628 0.000006552 45 1 0.000000485 -0.000003022 -0.000002607 46 1 -0.000000275 0.000001599 -0.000000472 47 1 0.000000319 -0.000001781 -0.000002127 48 1 -0.000000478 0.000002895 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 RMS 0.000001806 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 0.000000089 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= -4.59D-11 DEPred=-4.48D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00308 0.00359 0.00546 0.00626 Eigenvalues --- 0.00872 0.00922 0.01225 0.01429 0.01508 Eigenvalues --- 0.01726 0.01875 0.01955 0.02096 0.02102 Eigenvalues --- 0.02147 0.02160 0.02171 0.02196 0.02206 Eigenvalues --- 0.02214 0.02215 0.02228 0.02240 0.02254 Eigenvalues --- 0.02267 0.02278 0.02288 0.02322 0.02479 Eigenvalues --- 0.02516 0.02696 0.02895 0.03203 0.03947 Eigenvalues --- 0.04962 0.05168 0.05267 0.05557 0.05612 Eigenvalues --- 0.05692 0.06006 0.06401 0.06522 0.06986 Eigenvalues --- 0.07666 0.08315 0.08508 0.09304 0.12330 Eigenvalues --- 0.14523 0.15306 0.15672 0.15935 0.15993 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16015 Eigenvalues --- 0.16030 0.16088 0.16146 0.16434 0.17100 Eigenvalues --- 0.17744 0.19668 0.20046 0.21972 0.22212 Eigenvalues --- 0.22801 0.22940 0.23356 0.23936 0.24095 Eigenvalues --- 0.24298 0.24763 0.24840 0.24997 0.25135 Eigenvalues --- 0.25452 0.25852 0.26085 0.26699 0.27315 Eigenvalues --- 0.28542 0.29154 0.29810 0.30620 0.32046 Eigenvalues --- 0.32518 0.32642 0.33612 0.34514 0.34527 Eigenvalues --- 0.34596 0.34608 0.34719 0.34923 0.35061 Eigenvalues --- 0.35412 0.35489 0.35546 0.35579 0.35654 Eigenvalues --- 0.35732 0.35814 0.36034 0.36071 0.36215 Eigenvalues --- 0.36408 0.40580 0.41434 0.42097 0.42628 Eigenvalues --- 0.42994 0.43572 0.44285 0.45837 0.46366 Eigenvalues --- 0.46650 0.46850 0.47496 0.47744 0.47906 Eigenvalues --- 0.47996 0.49101 0.50062 0.50120 0.51988 Eigenvalues --- 0.52478 0.53599 0.55140 0.56463 0.61288 Eigenvalues --- 0.64720 0.65350 1.29044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.69486801D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31748 0.68252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.911912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701334 2.596186 2 9 0 -3.549687 -0.999792 1.766535 3 9 0 -6.991866 -0.956861 -1.398965 4 8 0 -0.814834 0.236477 -1.265657 5 7 0 -2.119178 2.019123 0.700678 6 7 0 1.555770 -1.052696 0.249860 7 7 0 -1.848936 2.725756 -0.421598 8 7 0 -3.658748 3.572152 0.623526 9 7 0 8.633147 0.990335 -1.670463 10 6 0 -1.514148 -0.222372 -0.134594 11 6 0 -0.878718 -1.580861 0.288808 12 6 0 -1.367172 0.817512 1.004014 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818948 -2.561859 -0.886575 15 6 0 0.489496 -1.408410 0.897808 16 6 0 -3.943044 -0.806075 0.487345 17 6 0 -3.470916 -0.247506 -1.767022 18 6 0 2.659020 -0.984277 1.074834 19 6 0 -5.286140 -0.988387 0.208171 20 6 0 -4.810076 -0.419809 -2.100274 21 6 0 -3.203763 2.529761 1.300536 22 6 0 2.417578 -1.300391 2.383230 23 6 0 -5.695402 -0.787346 -1.100643 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799268 3.644584 -0.421967 26 6 0 5.152256 -0.726566 1.207350 27 6 0 3.990503 -0.017029 -0.785797 28 6 0 6.357685 -0.323863 0.655591 29 6 0 5.190535 0.387176 -1.349125 30 6 0 6.379746 0.236131 -0.627240 31 6 0 7.625944 0.652954 -1.204307 32 1 0 -1.530211 -1.997648 1.061662 33 1 0 -0.313019 1.081598 1.107501 34 1 0 -1.735185 0.429373 1.952606 35 1 0 -0.160318 -2.178868 -1.666835 36 1 0 -1.815100 -2.714644 -1.308515 37 1 0 -0.436396 -3.527077 -0.546712 38 1 0 -1.012716 1.183283 -1.366114 39 1 0 -2.758109 0.033299 -2.532458 40 1 0 -5.983043 -1.274835 0.985314 41 1 0 -5.163981 -0.273361 -3.113408 42 1 0 -3.613101 2.120647 2.212769 43 1 0 3.102491 -1.307216 3.218095 44 1 0 -2.866904 4.390552 -1.200583 45 1 0 5.152767 -1.174189 2.194900 46 1 0 3.064219 0.097103 -1.336122 47 1 0 7.280691 -0.446789 1.210500 48 1 0 5.210195 0.820069 -2.342813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073728 3.506602 6.083426 2.957299 0.000000 6 N 2.560114 5.326236 8.705739 3.094918 4.810878 7 N 5.960643 4.643294 6.400519 2.824591 1.353463 8 N 7.159221 4.713919 5.975960 4.773216 2.188179 9 N 9.348039 12.813859 15.748216 9.486649 11.058626 10 C 3.851064 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107313 6.372483 2.392313 3.829917 12 C 3.663056 2.940646 6.368665 2.407091 1.449619 13 C 5.014793 2.369919 4.133587 2.419612 2.855133 14 C 3.920873 4.115335 6.398710 2.823898 5.019499 15 C 1.745048 4.151705 7.838996 3.014550 4.311847 16 C 5.234234 1.352251 3.588345 3.734385 3.369532 17 C 6.251298 3.613608 3.610504 2.745975 3.613081 18 C 2.534346 6.247138 9.962933 4.363004 5.656110 19 C 6.542563 2.333216 2.343797 4.864672 4.395149 20 C 7.400011 4.108183 2.353820 4.133915 4.586355 21 C 5.942851 3.576949 5.813223 4.189449 1.340487 22 C 1.715562 6.006573 10.146953 5.111245 5.867905 23 C 7.497675 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622057 11.115766 5.148915 6.606774 25 C 7.097823 5.188728 6.301246 4.032987 2.089253 26 C 4.705642 8.724170 12.422786 6.530650 7.789048 27 C 4.968937 8.020890 11.039551 4.835886 6.609366 28 C 6.079628 9.992352 13.521554 7.446490 8.794818 29 C 6.287199 9.382031 12.256420 6.007840 7.765105 30 C 6.759446 10.288406 13.446888 7.222850 8.784881 31 C 8.190483 11.681276 14.707474 8.451270 10.023113 32 H 2.775281 2.360264 6.080099 3.304465 4.075739 33 H 3.334530 3.904168 7.419211 2.568643 2.075251 34 H 3.346029 2.317229 6.386499 3.352830 2.059631 35 H 4.387964 4.966495 6.945150 2.534408 5.202440 36 H 4.787587 3.924977 5.467805 3.116324 5.151492 37 H 3.827548 4.629348 7.092710 3.850251 5.928582 38 H 5.212929 4.584269 6.350711 0.972466 2.488879 39 H 6.458436 4.491683 4.493320 2.328601 3.847714 40 H 6.948977 2.570443 2.608374 5.836207 5.085335 41 H 8.352829 5.191097 2.597624 4.752809 5.391991 42 H 5.822915 3.152822 5.825095 4.845600 2.128035 43 H 2.452447 6.815644 11.105676 6.150809 6.683393 44 H 8.043880 6.190783 6.756441 4.633743 3.130106 45 H 4.439305 8.714736 12.667092 7.041144 8.081530 46 H 4.898186 7.387381 10.111362 3.882196 5.891546 47 H 6.780266 10.858732 14.518105 8.493276 9.731299 48 H 7.108247 9.845515 12.366836 6.148319 8.026224 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979974 2.254793 0.000000 9 N 7.612548 10.697916 12.767883 0.000000 10 C 3.203379 2.980925 4.424078 10.334270 0.000000 11 C 2.491426 4.471347 5.864652 10.046162 1.558375 12 C 3.551058 2.430197 3.603350 10.353216 1.548997 13 C 4.652166 3.361861 4.203304 11.780235 1.536037 14 C 3.034525 5.407027 6.926107 10.127914 2.553816 15 C 1.297424 4.929546 6.487616 8.869557 2.546985 16 C 5.509463 4.205388 4.389560 12.885799 2.574307 17 C 5.475739 3.644348 4.509965 12.167576 2.548410 18 C 1.379284 6.027049 7.802494 6.864834 4.411184 19 C 6.842339 5.099592 4.859983 14.184187 3.864219 20 C 6.815252 4.634747 4.967936 13.523811 3.842657 21 C 6.049055 2.199935 1.323606 12.300776 3.533927 22 C 2.314160 6.502311 7.984984 7.766154 4.791663 23 C 7.380634 5.253407 5.111353 14.449642 4.328432 24 C 2.458210 6.738668 8.669551 5.389341 5.515956 25 C 6.440663 1.321884 1.355362 11.802707 4.085030 26 C 3.736022 7.974251 9.821080 4.831787 6.818795 27 C 2.841323 6.461776 8.566181 4.832345 5.546838 28 C 4.873829 8.820949 10.747506 3.509326 7.912045 29 C 4.223921 7.475521 9.609643 3.509791 6.841010 30 C 5.069628 8.599519 10.651986 2.595179 7.922530 31 C 6.470770 9.730493 11.798600 1.159993 9.244013 32 H 3.327947 4.961067 5.978738 10.940127 2.140769 33 H 2.963635 2.720374 4.198927 9.367993 2.164683 34 H 3.990771 3.305019 3.917092 10.997437 2.197734 35 H 2.808369 5.334546 7.110485 9.347132 2.829928 36 H 4.068582 5.512323 6.830492 11.091606 2.771295 37 H 3.275029 6.411618 7.883658 10.194431 3.500352 38 H 3.769362 1.992636 4.082505 9.652591 1.934927 39 H 5.246926 3.540007 4.826475 11.463842 2.713404 40 H 7.577859 5.922412 5.387626 15.027214 4.725770 41 H 7.554732 5.218244 5.569414 13.929815 4.711392 42 H 6.374978 3.227742 2.152822 12.896809 3.924979 43 H 3.356717 7.350432 8.732375 7.730775 5.807819 44 H 7.161898 2.101101 2.150388 12.001393 4.923957 45 H 4.091006 8.430865 10.131129 5.633759 7.126027 46 H 2.472407 5.646703 7.817574 5.650009 4.744173 47 H 5.836495 9.801983 11.669094 3.492050 8.899934 48 H 4.856339 7.560029 9.748399 3.492513 7.153999 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900556 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838022 4.492072 17 C 3.567039 3.638495 1.394848 3.628271 4.912625 18 C 3.672784 4.411540 5.890143 4.293268 2.217670 19 C 4.447797 4.387818 2.448942 4.861079 5.831809 20 C 4.744610 4.798037 2.438513 4.689407 6.168573 21 C 4.829767 2.528396 3.456407 6.032859 5.414014 22 C 3.915461 4.551053 6.181977 4.770537 2.436318 23 C 5.075498 5.073334 2.792495 5.193700 6.529356 24 C 4.941010 5.523359 7.021052 5.352718 3.585949 25 C 5.612396 3.475148 4.082741 6.531268 6.171752 26 C 6.160047 6.702870 8.326527 6.588482 4.722505 27 C 5.225864 5.710041 7.008857 5.442162 4.126441 28 C 7.353918 7.816492 9.424267 7.674045 5.972483 29 C 6.587248 6.980400 8.277334 6.710041 5.511135 30 C 7.538296 7.938119 9.403704 7.727690 6.302803 31 C 8.919002 9.261744 10.705436 9.041691 7.719909 32 H 1.093370 2.820467 2.635076 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184146 2.624527 34 H 2.746416 1.088995 2.863251 4.224678 3.072336 35 H 2.167545 4.191447 3.541565 1.090542 2.755587 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424239 2.713667 3.780686 3.754844 39 H 3.754620 3.880250 2.130405 3.633748 4.938846 40 H 5.160708 5.067991 3.424296 5.641656 6.474509 41 H 5.625665 5.706043 3.422494 5.392153 7.024244 42 H 4.987950 2.864166 3.752802 6.272088 5.569082 43 H 4.950316 5.421670 7.181542 5.813788 3.495956 44 H 6.467531 4.458258 4.880717 7.254567 7.021156 45 H 6.338563 6.920599 8.607333 6.861668 4.845967 46 H 4.582872 5.062850 6.147760 4.727701 3.726421 47 H 8.289245 8.742232 10.415551 8.629912 6.866062 48 H 7.054414 7.379906 8.513126 7.064604 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796697 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512210 4.146625 6.838979 4.231657 4.779719 22 C 6.655543 7.280626 1.367524 8.010961 8.550802 23 C 2.364913 2.384077 8.635267 1.385968 1.384972 24 C 7.900532 7.769769 1.475712 9.254051 9.142610 25 C 4.684382 4.172368 7.311612 5.295850 4.835220 26 C 9.124101 9.134303 2.510020 10.489377 10.501549 27 C 8.073701 7.529190 2.484021 9.380171 8.907315 28 C 10.313383 10.123057 3.780481 11.671351 11.503168 29 C 9.392484 8.694723 3.763646 10.680734 10.061196 30 C 10.434965 9.928170 4.269690 11.759688 11.305405 31 C 11.782697 11.147546 5.704853 13.092403 12.514319 32 H 2.751628 3.851076 4.310075 3.981716 4.821299 33 H 4.138235 4.472328 3.619658 5.461279 5.724296 34 H 2.923690 4.160115 4.698715 4.202663 5.157703 35 H 4.564436 3.834091 4.110044 5.586318 4.990231 36 H 3.375781 3.006447 5.356516 4.162742 3.855260 37 H 4.557380 4.631744 4.321672 5.525832 5.585494 38 H 3.997459 2.872392 4.913063 5.045461 4.186745 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413452 4.633260 7.090483 4.059996 5.146747 43 H 7.572827 8.317695 2.212357 8.917983 9.575033 44 H 5.568852 4.711398 8.037546 6.063850 5.265447 45 H 9.262021 9.535381 2.740327 10.627907 10.875470 46 H 7.296746 6.558385 2.673252 8.561053 7.928155 47 H 11.252745 11.158065 4.654797 12.618369 12.535892 48 H 9.717815 8.765440 4.630817 10.952218 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887798 0.000000 23 C 4.793446 8.844265 0.000000 24 C 7.842907 2.537896 9.783398 0.000000 25 C 2.091282 7.716047 5.337621 8.015676 0.000000 26 C 8.968579 3.031572 11.090636 1.400532 9.218913 27 C 7.911788 3.763488 9.721587 1.400280 7.722744 28 C 9.999021 4.411665 12.189179 2.421699 10.037903 29 C 9.059560 4.946479 10.951935 2.422017 8.677977 30 C 10.040951 5.207937 12.127687 2.794162 9.793568 31 C 11.272941 6.619143 13.399383 4.229348 10.874142 32 H 4.832730 4.221107 4.846567 5.693976 5.970465 33 H 3.238956 3.841552 6.110556 4.617356 3.884534 34 H 2.644532 4.519177 5.146460 5.957261 4.136236 35 H 6.343425 4.880604 5.735335 4.918559 6.513551 36 H 6.019910 5.791775 4.337561 6.413330 6.495716 37 H 6.910567 4.657023 5.955679 5.393446 7.551917 38 H 3.704688 5.656247 5.087377 5.588695 3.184523 39 H 4.595952 7.261574 3.369160 7.389755 4.182971 40 H 4.722152 8.516177 2.161388 9.973688 6.026404 41 H 5.584161 9.420608 2.144251 9.811965 5.309051 42 H 1.080325 6.935535 4.875561 8.213529 3.150641 43 H 7.626812 1.079885 9.814514 2.942677 8.520630 44 H 3.135540 8.553146 5.900933 8.605755 1.080410 45 H 9.184266 2.744568 11.344294 2.162199 9.659370 46 H 7.222007 4.025508 8.807307 2.146580 6.913810 47 H 10.899162 5.074820 13.184701 3.404353 11.000448 48 H 9.326935 5.884772 11.093187 3.404988 8.707412 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391041 33 H 5.757487 4.828236 6.832118 6.066824 6.965432 34 H 7.023421 6.362517 8.230684 7.672601 8.517338 35 H 6.212371 4.762256 7.163733 5.942823 7.048788 36 H 7.669816 6.423035 8.738876 7.661713 8.736515 37 H 6.492505 5.654647 7.606948 6.901275 7.786399 38 H 6.948174 5.177810 7.789839 6.254151 7.489427 39 H 8.782793 6.971164 9.663795 8.044033 9.336562 40 H 11.150999 10.207376 12.381706 11.535196 12.558738 41 H 11.193708 9.449236 12.122570 10.524496 11.819401 42 H 9.270867 8.448423 10.383497 9.653809 10.558127 43 H 2.929468 4.299336 4.257898 5.300037 5.282889 44 H 9.812746 8.162282 10.524454 8.998412 10.153250 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279815 3.311407 0.000000 34 H 9.881641 2.593497 1.778245 0.000000 35 H 8.298134 3.058454 4.283794 4.731118 0.000000 36 H 10.024215 2.492585 4.743926 4.530578 1.775881 37 H 9.105296 2.474359 4.898115 4.856639 1.774419 38 H 8.656435 4.034875 2.572681 3.479115 3.481533 39 H 10.486970 4.306992 4.508514 4.617256 3.520158 40 H 13.918166 4.511763 6.141407 4.678064 6.461834 41 H 12.964757 5.797298 6.571440 6.157514 5.546186 42 H 11.838356 4.756452 3.632049 2.540603 6.742319 43 H 6.622804 5.156436 4.671911 5.293422 5.938707 44 H 11.138650 6.907504 4.774804 5.187902 7.120413 45 H 4.583630 6.828214 6.012141 7.076299 6.644640 46 H 4.597356 5.589824 4.283253 5.827556 3.960688 47 H 2.675805 8.947586 7.746677 9.088696 8.163808 48 H 2.675812 8.059966 6.517589 8.175669 6.188132 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980071 4.815709 0.000000 39 H 3.152538 4.691463 2.393579 0.000000 40 H 4.970559 6.179401 6.022932 4.948347 0.000000 41 H 4.520233 6.286864 4.733693 2.493945 4.298062 42 H 6.245982 7.042939 4.522064 5.254066 4.318862 43 H 6.830355 5.623636 6.644733 8.319404 9.355923 44 H 7.183436 8.308055 3.708368 4.557563 6.825326 45 H 7.949722 6.655168 7.500112 9.294510 11.201764 46 H 5.631556 5.100211 4.219251 5.944308 9.440563 47 H 9.706802 8.492903 8.836100 10.724632 13.291464 48 H 7.932133 7.348989 6.309555 8.009297 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041909 0.000000 43 H 10.463811 7.606583 0.000000 44 H 5.539635 4.166563 9.360713 0.000000 45 H 11.637221 9.364652 2.295268 10.334930 0.000000 46 H 8.426106 7.827896 4.765970 7.323271 4.294920 47 H 13.175588 11.237036 4.714671 11.497256 2.454834 48 H 10.460064 10.014758 6.315968 8.904638 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292182468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871013828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 507. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3124 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 507. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3419 3116. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000547 -0.000003458 -0.000002314 2 9 0.000000387 -0.000002263 -0.000000388 3 9 -0.000000405 0.000002004 0.000000440 4 8 -0.000000316 0.000001702 0.000000540 5 7 0.000000211 -0.000000898 0.000003376 6 7 0.000000015 -0.000000428 -0.000001597 7 7 0.000000033 0.000000640 0.000004186 8 7 0.000000238 -0.000000787 0.000005545 9 7 -0.000000374 0.000001911 -0.000000563 10 6 -0.000000051 0.000000181 0.000000256 11 6 0.000000046 -0.000000373 -0.000001746 12 6 0.000000233 -0.000001316 0.000001449 13 6 -0.000000145 0.000000635 0.000000271 14 6 -0.000000275 0.000001152 -0.000003061 15 6 0.000000167 -0.000001243 -0.000001868 16 6 0.000000206 -0.000000532 -0.000000077 17 6 -0.000000423 0.000002402 0.000000566 18 6 0.000000281 -0.000001482 -0.000001721 19 6 -0.000000073 -0.000000168 -0.000000053 20 6 -0.000000455 0.000002870 0.000000651 21 6 0.000000422 -0.000001746 0.000004168 22 6 0.000000535 -0.000003257 -0.000002182 23 6 -0.000000183 0.000001549 0.000000516 24 6 0.000000075 -0.000000814 -0.000001575 25 6 -0.000000010 0.000000637 0.000005557 26 6 0.000000265 -0.000001750 -0.000002056 27 6 -0.000000175 0.000000890 -0.000000792 28 6 0.000000138 -0.000001064 -0.000001837 29 6 -0.000000246 0.000001594 -0.000000522 30 6 -0.000000123 0.000000606 -0.000001028 31 6 -0.000000240 0.000001358 -0.000000768 32 1 0.000000212 -0.000001408 -0.000002147 33 1 0.000000295 -0.000001485 0.000001601 34 1 0.000000469 -0.000002545 0.000001064 35 1 -0.000000445 0.000002162 -0.000002702 36 1 -0.000000381 0.000001736 -0.000003051 37 1 -0.000000214 0.000000687 -0.000004433 38 1 -0.000000234 0.000001799 0.000001906 39 1 -0.000000555 0.000003402 0.000000814 40 1 0.000000221 -0.000001173 -0.000000178 41 1 -0.000000724 0.000004219 0.000000944 42 1 0.000000542 -0.000002856 0.000003759 43 1 0.000000714 -0.000004364 -0.000002325 44 1 -0.000000145 0.000001633 0.000006571 45 1 0.000000479 -0.000003085 -0.000002589 46 1 -0.000000300 0.000001652 -0.000000461 47 1 0.000000268 -0.000001840 -0.000002147 48 1 -0.000000508 0.000002914 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000037 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= -6.82D-12 DEPred=-2.91D-11 R= 2.34D-01 Trust test= 2.34D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00167 0.00319 0.00363 0.00515 0.00599 Eigenvalues --- 0.00861 0.00936 0.01186 0.01417 0.01502 Eigenvalues --- 0.01718 0.01867 0.01955 0.02100 0.02101 Eigenvalues --- 0.02145 0.02159 0.02172 0.02196 0.02205 Eigenvalues --- 0.02213 0.02215 0.02223 0.02240 0.02253 Eigenvalues --- 0.02266 0.02279 0.02288 0.02321 0.02472 Eigenvalues --- 0.02513 0.02698 0.02874 0.03254 0.03928 Eigenvalues --- 0.04947 0.05192 0.05280 0.05557 0.05612 Eigenvalues --- 0.05694 0.06022 0.06410 0.06541 0.06983 Eigenvalues --- 0.07637 0.08348 0.08441 0.09312 0.12351 Eigenvalues --- 0.14574 0.15186 0.15559 0.15930 0.15975 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16030 0.16090 0.16148 0.16420 0.17085 Eigenvalues --- 0.17628 0.19599 0.20132 0.21964 0.22248 Eigenvalues --- 0.22812 0.23011 0.23328 0.23913 0.24064 Eigenvalues --- 0.24231 0.24732 0.24804 0.25012 0.25168 Eigenvalues --- 0.25446 0.25858 0.26134 0.26601 0.27406 Eigenvalues --- 0.28497 0.29224 0.29771 0.30441 0.32003 Eigenvalues --- 0.32510 0.32735 0.33866 0.34511 0.34522 Eigenvalues --- 0.34591 0.34608 0.34685 0.34912 0.35058 Eigenvalues --- 0.35429 0.35490 0.35547 0.35583 0.35657 Eigenvalues --- 0.35738 0.35802 0.36031 0.36063 0.36242 Eigenvalues --- 0.36420 0.40397 0.41359 0.42050 0.42604 Eigenvalues --- 0.42933 0.43546 0.44250 0.45772 0.46470 Eigenvalues --- 0.46557 0.46836 0.47509 0.47766 0.47912 Eigenvalues --- 0.47973 0.49136 0.50029 0.50290 0.51961 Eigenvalues --- 0.52467 0.53588 0.55117 0.56437 0.61223 Eigenvalues --- 0.64316 0.65438 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.58315692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81396 0.18604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 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0.00001 -0.75740 D7 1.35579 0.00000 0.00000 0.00000 0.00001 1.35579 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 -0.00000 -0.00000 -0.00001 -1.02796 D11 1.05840 -0.00000 -0.00000 -0.00000 -0.00001 1.05839 D12 3.12153 -0.00000 -0.00000 -0.00000 -0.00001 3.12152 D13 1.97337 -0.00000 -0.00000 -0.00001 -0.00002 1.97335 D14 -2.22347 -0.00000 -0.00000 -0.00001 -0.00001 -2.22349 D15 -0.16034 -0.00000 -0.00000 -0.00001 -0.00001 -0.16035 D16 -0.01600 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13799 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 -0.00000 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3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92633 0.00000 0.00000 -0.00001 -0.00001 -2.92633 D90 0.21689 0.00000 0.00000 -0.00001 -0.00001 0.21689 D91 0.22994 0.00000 0.00000 -0.00001 -0.00001 0.22993 D92 -2.91003 0.00000 0.00000 -0.00001 -0.00001 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 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 0.000011 0.000004 NO Predicted change in Energy=-5.674854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701325 2.596190 2 9 0 -3.549688 -0.999805 1.766531 3 9 0 -6.991862 -0.956862 -1.398975 4 8 0 -0.814832 0.236484 -1.265649 5 7 0 -2.119184 2.019124 0.700686 6 7 0 1.555772 -1.052693 0.249862 7 7 0 -1.848933 2.725763 -0.421584 8 7 0 -3.658765 3.572141 0.623518 9 7 0 8.633150 0.990319 -1.670476 10 6 0 -1.514148 -0.222369 -0.134589 11 6 0 -0.878716 -1.580857 0.288813 12 6 0 -1.367178 0.817514 1.004023 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818946 -2.561854 -0.886571 15 6 0 0.489498 -1.408405 0.897811 16 6 0 -3.943044 -0.806081 0.487342 17 6 0 -3.470913 -0.247497 -1.767021 18 6 0 2.659022 -0.984273 1.074835 19 6 0 -5.286139 -0.988395 0.208164 20 6 0 -4.810072 -0.419800 -2.100276 21 6 0 -3.203782 2.529751 1.300530 22 6 0 2.417581 -1.300384 2.383232 23 6 0 -5.695399 -0.787346 -1.100649 24 6 0 3.954072 -0.573987 0.498435 25 6 0 -2.799271 3.644585 -0.421962 26 6 0 5.152258 -0.726560 1.207351 27 6 0 3.990506 -0.017039 -0.785802 28 6 0 6.357688 -0.323860 0.655589 29 6 0 5.190539 0.387161 -1.349134 30 6 0 6.379749 0.236123 -0.627247 31 6 0 7.625947 0.652942 -1.204317 32 1 0 -1.530208 -1.997645 1.061666 33 1 0 -0.313026 1.081601 1.107514 34 1 0 -1.735194 0.429372 1.952611 35 1 0 -0.160318 -2.178862 -1.666832 36 1 0 -1.815099 -2.714640 -1.308510 37 1 0 -0.436393 -3.527072 -0.546709 38 1 0 -1.012710 1.183291 -1.366102 39 1 0 -2.758106 0.033316 -2.532454 40 1 0 -5.983043 -1.274850 0.985304 41 1 0 -5.163976 -0.273346 -3.113410 42 1 0 -3.613129 2.120631 2.212756 43 1 0 3.102495 -1.307208 3.218096 44 1 0 -2.866903 4.390556 -1.200576 45 1 0 5.152769 -1.174175 2.194904 46 1 0 3.064222 0.097088 -1.336130 47 1 0 7.280693 -0.446782 1.210500 48 1 0 5.210199 0.820047 -2.342825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599894 4.266376 6.292658 0.000000 5 N 5.073726 3.506609 6.083425 2.957298 0.000000 6 N 2.560114 5.326237 8.705739 3.094917 4.810884 7 N 5.960637 4.643304 6.400527 2.824592 1.353463 8 N 7.159223 4.713923 5.975942 4.773208 2.188179 9 N 9.348039 12.813866 15.748214 9.486650 11.058641 10 C 3.851062 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107308 6.372484 2.392313 3.829917 12 C 3.663054 2.940649 6.368664 2.407092 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920874 4.115325 6.398707 2.823900 5.019498 15 C 1.745048 4.151705 7.838997 3.014548 4.311849 16 C 5.234237 1.352251 3.588345 3.734384 3.369535 17 C 6.251300 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247141 9.962935 4.363001 5.656116 19 C 6.542566 2.333216 2.343797 4.864672 4.395151 20 C 7.400014 4.108183 2.353820 4.133914 4.586351 21 C 5.942854 3.576951 5.813205 4.189443 1.340487 22 C 1.715562 6.006578 10.146956 5.111242 5.867907 23 C 7.497679 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622061 11.115766 5.148914 6.606783 25 C 7.097819 5.188736 6.301244 4.032983 2.089253 26 C 4.705642 8.724175 12.422787 6.530647 7.789054 27 C 4.968937 8.020896 11.039550 4.835887 6.609381 28 C 6.079628 9.992357 13.521553 7.446488 8.794826 29 C 6.287199 9.382037 12.256418 6.007841 7.765122 30 C 6.759446 10.288412 13.446887 7.222850 8.784894 31 C 8.190484 11.681282 14.707472 8.451270 10.023127 32 H 2.775282 2.360259 6.080103 3.304466 4.075738 33 H 3.334524 3.904170 7.419209 2.568645 2.075251 34 H 3.346032 2.317232 6.386496 3.352831 2.059631 35 H 4.387965 4.966487 6.945145 2.534410 5.202440 36 H 4.787588 3.924963 5.467801 3.116328 5.151491 37 H 3.827550 4.629338 7.092709 3.850253 5.928582 38 H 5.212921 4.584273 6.350716 0.972466 2.488877 39 H 6.458437 4.491683 4.493320 2.328601 3.847706 40 H 6.948981 2.570443 2.608375 5.836207 5.085339 41 H 8.352832 5.191097 2.597624 4.752809 5.391985 42 H 5.822923 3.152818 5.825067 4.845594 2.128035 43 H 2.452447 6.815650 11.105680 6.150806 6.683396 44 H 8.043875 6.190792 6.756443 4.633739 3.130106 45 H 4.439305 8.714739 12.667094 7.041140 8.081532 46 H 4.898186 7.387387 10.111360 3.882198 5.891565 47 H 6.780266 10.858737 14.518105 8.493274 9.731305 48 H 7.108247 9.845521 12.366833 6.148321 8.026244 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979979 2.254793 0.000000 9 N 7.612547 10.697923 12.767905 0.000000 10 C 3.203381 2.980927 4.424072 10.334274 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551065 2.430197 3.603350 10.353230 1.548997 13 C 4.652166 3.361868 4.203294 11.780236 1.536037 14 C 3.034524 5.407030 6.926099 10.127910 2.553816 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509463 4.205398 4.389555 12.885802 2.574307 17 C 5.475739 3.644351 4.509944 12.167574 2.548410 18 C 1.379284 6.027047 7.802502 6.864834 4.411185 19 C 6.842340 5.099602 4.859975 14.184189 3.864219 20 C 6.815252 4.634751 4.967913 13.523808 3.842657 21 C 6.049062 2.199935 1.323606 12.300800 3.533921 22 C 2.314160 6.502307 7.984991 7.766155 4.791663 23 C 7.380634 5.253414 5.111336 14.449640 4.328432 24 C 2.458210 6.738669 8.669563 5.389341 5.515958 25 C 6.440665 1.321884 1.355362 11.802719 4.085028 26 C 3.736023 7.974248 9.821091 4.831787 6.818796 27 C 2.841322 6.461785 8.566198 4.832345 5.546842 28 C 4.873829 8.820948 10.747520 3.509327 7.912046 29 C 4.223920 7.475531 9.609664 3.509791 6.841014 30 C 5.069628 8.599523 10.652004 2.595179 7.922534 31 C 6.470770 9.730499 11.798621 1.159993 9.244016 32 H 3.327947 4.961069 5.978734 10.940127 2.140769 33 H 2.963644 2.720371 4.198930 9.368011 2.164683 34 H 3.990780 3.305019 3.917093 10.997453 2.197734 35 H 2.808368 5.334549 7.110477 9.347128 2.829928 36 H 4.068582 5.512329 6.830480 11.091602 2.771295 37 H 3.275027 6.411620 7.883651 10.194424 3.500352 38 H 3.769358 1.992636 4.082499 9.652590 1.934927 39 H 5.246926 3.540005 4.826451 11.463837 2.713404 40 H 7.577859 5.922424 5.387623 15.027217 4.725769 41 H 7.554732 5.218246 5.569386 13.929809 4.711392 42 H 6.374988 3.227743 2.152822 12.896838 3.924971 43 H 3.356717 7.350426 8.732384 7.730777 5.807819 44 H 7.161897 2.101101 2.150388 12.001401 4.923956 45 H 4.091007 8.430857 10.131136 5.633759 7.126027 46 H 2.472405 5.646717 7.817594 5.650009 4.744178 47 H 5.836495 9.801979 11.669106 3.492051 8.899936 48 H 4.856338 7.560043 9.748422 3.492512 7.154004 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838015 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912626 18 C 3.672784 4.411546 5.890144 4.293267 2.217670 19 C 4.447796 4.387819 2.448942 4.861073 5.831810 20 C 4.744613 4.798034 2.438513 4.689409 6.168574 21 C 4.829762 2.528396 3.456395 6.032852 5.414017 22 C 3.915461 4.551056 6.181979 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193698 6.529357 24 C 4.941010 5.523369 7.021053 5.352716 3.585949 25 C 5.612395 3.475148 4.082739 6.531265 6.171751 26 C 6.160048 6.702877 8.326528 6.588482 4.722505 27 C 5.225864 5.710055 7.008859 5.442157 4.126440 28 C 7.353918 7.816501 9.424268 7.674044 5.972483 29 C 6.587247 6.980415 8.277336 6.710035 5.511134 30 C 7.538296 7.938132 9.403706 7.727687 6.302803 31 C 8.919002 9.261758 10.705437 9.041687 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624529 34 H 2.746416 1.088995 2.863249 4.224678 3.072342 35 H 2.167545 4.191449 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713671 3.780689 3.754840 39 H 3.754624 3.880246 2.130405 3.633755 4.938847 40 H 5.160706 5.067992 3.424296 5.641648 6.474510 41 H 5.625669 5.706040 3.422494 5.392157 7.024245 42 H 4.987944 2.864166 3.752785 6.272077 5.569087 43 H 4.950316 5.421673 7.181544 5.813788 3.495956 44 H 6.467529 4.458257 4.880718 7.254566 7.021154 45 H 6.338564 6.920602 8.607333 6.861671 4.845968 46 H 4.582871 5.062868 6.147762 4.727693 3.726420 47 H 8.289246 8.742239 10.415551 8.629913 6.866063 48 H 7.054413 7.379924 8.513127 7.064596 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796697 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146605 6.838990 4.231646 4.779697 22 C 6.655546 7.280627 1.367524 8.010965 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900534 7.769768 1.475712 9.254053 9.142609 25 C 4.684386 4.172359 7.311614 5.295854 4.835212 26 C 9.124103 9.134302 2.510020 10.489379 10.501548 27 C 8.073704 7.529188 2.484021 9.380173 8.907313 28 C 10.313385 10.123056 3.780481 11.671354 11.503167 29 C 9.392487 8.694721 3.763646 10.680736 10.061193 30 C 10.434968 9.928168 4.269690 11.759690 11.305403 31 C 11.782700 11.147544 5.704853 13.092405 12.514315 32 H 2.751627 3.851081 4.310075 3.981717 4.821305 33 H 4.138235 4.472326 3.619666 5.461279 5.724294 34 H 2.923690 4.160112 4.698726 4.202662 5.157699 35 H 4.564429 3.834091 4.110043 5.586311 4.990229 36 H 3.375771 3.006452 5.356516 4.162733 3.855262 37 H 4.557374 4.631748 4.321670 5.525826 5.585497 38 H 3.997463 2.872395 4.913057 5.045466 4.186749 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413436 4.633236 7.090499 4.059974 5.146718 43 H 7.572831 8.317696 2.212357 8.917988 9.575034 44 H 5.568858 4.711392 8.037545 6.063857 5.265443 45 H 9.262024 9.535380 2.740327 10.627909 10.875470 46 H 7.296749 6.558384 2.673253 8.561054 7.928152 47 H 11.252748 11.158063 4.654797 12.618371 12.535891 48 H 9.717818 8.765438 4.630818 10.952220 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793428 8.844268 0.000000 24 C 7.842922 2.537896 9.783398 0.000000 25 C 2.091282 7.716047 5.337619 8.015680 0.000000 26 C 8.968592 3.031572 11.090636 1.400532 9.218915 27 C 7.911808 3.763488 9.721587 1.400280 7.722755 28 C 9.999037 4.411665 12.189179 2.421699 10.037907 29 C 9.059582 4.946479 10.951933 2.422017 8.677991 30 C 10.040972 5.207937 12.127687 2.794163 9.793578 31 C 11.272963 6.619144 13.399382 4.229348 10.874152 32 H 4.832725 4.221107 4.846570 5.693976 5.970464 33 H 3.238960 3.841553 6.110555 4.617367 3.884533 34 H 2.644533 4.519185 5.146457 5.957274 4.136237 35 H 6.343418 4.880604 5.735329 4.918558 6.513548 36 H 6.019898 5.791775 4.337557 6.413328 6.495714 37 H 6.910561 4.657023 5.955677 5.393443 7.551915 38 H 3.704682 5.656239 5.087381 5.588690 3.184519 39 H 4.595931 7.261574 3.369160 7.389752 4.182957 40 H 4.722145 8.516181 2.161388 9.973691 6.026411 41 H 5.584136 9.420609 2.144251 9.811963 5.309039 42 H 1.080325 6.935551 4.875534 8.213550 3.150641 43 H 7.626824 1.079885 9.814517 2.942678 8.520629 44 H 3.135540 8.553142 5.900935 8.605755 1.080410 45 H 9.184275 2.744567 11.344296 2.162199 9.659367 46 H 7.222028 4.025509 8.807306 2.146580 6.913826 47 H 10.899177 5.074819 13.184701 3.404353 11.000450 48 H 9.326960 5.884773 11.093185 3.404988 8.707430 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757495 4.828255 6.832129 6.066844 6.965448 34 H 7.023432 6.362534 8.230696 7.672619 8.517354 35 H 6.212372 4.762250 7.163732 5.942817 7.048784 36 H 7.669816 6.423030 8.738876 7.661709 8.736512 37 H 6.492505 5.654638 7.606945 6.901266 7.786393 38 H 6.948167 5.177810 7.789833 6.254152 7.489425 39 H 8.782790 6.971161 9.663792 8.044029 9.336559 40 H 11.151002 10.207379 12.381709 11.535199 12.558741 41 H 11.193706 9.449232 12.122567 10.524491 11.819397 42 H 9.270887 8.448447 10.383520 9.653836 10.558153 43 H 2.929467 4.299337 4.257898 5.300038 5.282890 44 H 9.812743 8.162290 10.524454 8.998422 10.153255 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279832 3.311404 0.000000 34 H 9.881657 2.593495 1.778245 0.000000 35 H 8.298130 3.058454 4.283799 4.731119 0.000000 36 H 10.024211 2.492585 4.743927 4.530575 1.775881 37 H 9.105290 2.474359 4.898117 4.856639 1.774419 38 H 8.656434 4.034876 2.572678 3.479114 3.481535 39 H 10.486965 4.306999 4.508512 4.617252 3.520162 40 H 13.918169 4.511763 6.141407 4.678063 6.461825 41 H 12.964751 5.797304 6.571437 6.157510 5.546186 42 H 11.838384 4.756445 3.632055 2.540605 6.742310 43 H 6.622805 5.156436 4.671911 5.293430 5.938707 44 H 11.138657 6.907504 4.774803 5.187902 7.120410 45 H 4.583630 6.828215 6.012143 7.076306 6.644644 46 H 4.597356 5.589823 4.283278 5.827575 3.960678 47 H 2.675805 8.947586 7.746685 9.088707 8.163809 48 H 2.675812 8.059965 6.517612 8.175689 6.188123 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152549 4.691471 2.393580 0.000000 40 H 4.970547 6.179393 6.022937 4.948347 0.000000 41 H 4.520239 6.286869 4.733696 2.493945 4.298062 42 H 6.245965 7.042930 4.522058 5.254043 4.318845 43 H 6.830355 5.623636 6.644725 8.319403 9.355929 44 H 7.183436 8.308054 3.708365 4.557551 6.825337 45 H 7.949725 6.655171 7.500103 9.294509 11.201767 46 H 5.631550 5.100199 4.219255 5.944305 9.440565 47 H 9.706803 8.492902 8.836094 10.724629 13.291467 48 H 7.932126 7.348978 6.309559 8.009293 11.863966 41 42 43 44 45 41 H 0.000000 42 H 6.041878 0.000000 43 H 10.463812 7.606602 0.000000 44 H 5.539626 4.166563 9.360710 0.000000 45 H 11.637221 9.364669 2.295266 10.334923 0.000000 46 H 8.426102 7.827920 4.765972 7.323283 4.294920 47 H 13.175586 11.237058 4.714670 11.497253 2.454834 48 H 10.460057 10.014787 6.315970 8.904652 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291953096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870784252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000544 -0.000003486 -0.000002290 2 9 0.000000399 -0.000002264 -0.000000357 3 9 -0.000000294 0.000002005 0.000000477 4 8 -0.000000283 0.000001634 0.000000650 5 7 0.000000189 -0.000000822 0.000003188 6 7 0.000000027 -0.000000409 -0.000001610 7 7 -0.000000095 0.000000578 0.000003985 8 7 0.000000317 -0.000000774 0.000005777 9 7 -0.000000317 0.000001942 -0.000000561 10 6 0.000000045 0.000000179 0.000000111 11 6 0.000000036 -0.000000389 -0.000001782 12 6 0.000000310 -0.000001385 0.000001523 13 6 -0.000000037 0.000000706 0.000000248 14 6 -0.000000261 0.000001160 -0.000003066 15 6 0.000000208 -0.000001210 -0.000001863 16 6 0.000000068 -0.000000586 0.000000064 17 6 -0.000000479 0.000002392 0.000000485 18 6 0.000000229 -0.000001511 -0.000001822 19 6 -0.000000034 -0.000000151 -0.000000009 20 6 -0.000000484 0.000002853 0.000000705 21 6 0.000000251 -0.000001588 0.000004276 22 6 0.000000507 -0.000003250 -0.000002151 23 6 -0.000000277 0.000001593 0.000000338 24 6 0.000000137 -0.000000810 -0.000001528 25 6 0.000000131 0.000000520 0.000005550 26 6 0.000000242 -0.000001779 -0.000002046 27 6 -0.000000164 0.000000900 -0.000000804 28 6 0.000000135 -0.000001075 -0.000001816 29 6 -0.000000248 0.000001620 -0.000000542 30 6 -0.000000085 0.000000634 -0.000001057 31 6 -0.000000358 0.000001306 -0.000000746 32 1 0.000000166 -0.000001393 -0.000002143 33 1 0.000000306 -0.000001477 0.000001616 34 1 0.000000447 -0.000002577 0.000001119 35 1 -0.000000434 0.000002173 -0.000002716 36 1 -0.000000374 0.000001738 -0.000003044 37 1 -0.000000213 0.000000705 -0.000004429 38 1 -0.000000291 0.000001806 0.000001922 39 1 -0.000000568 0.000003361 0.000000795 40 1 0.000000207 -0.000001154 -0.000000180 41 1 -0.000000699 0.000004199 0.000000967 42 1 0.000000598 -0.000002841 0.000003733 43 1 0.000000716 -0.000004357 -0.000002310 44 1 -0.000000159 0.000001633 0.000006553 45 1 0.000000483 -0.000003084 -0.000002626 46 1 -0.000000310 0.000001656 -0.000000457 47 1 0.000000276 -0.000001844 -0.000002150 48 1 -0.000000512 0.000002922 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000040 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= 1.82D-11 DEPred=-5.67D-12 R=-3.21D+00 Trust test=-3.21D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00184 0.00312 0.00365 0.00502 0.00611 Eigenvalues --- 0.00860 0.00934 0.01188 0.01420 0.01501 Eigenvalues --- 0.01725 0.01872 0.01957 0.02097 0.02101 Eigenvalues --- 0.02147 0.02159 0.02173 0.02195 0.02205 Eigenvalues --- 0.02213 0.02216 0.02225 0.02239 0.02252 Eigenvalues --- 0.02268 0.02278 0.02288 0.02321 0.02475 Eigenvalues --- 0.02515 0.02699 0.02847 0.03279 0.03931 Eigenvalues --- 0.04954 0.05198 0.05294 0.05568 0.05611 Eigenvalues --- 0.05693 0.06027 0.06424 0.06545 0.06956 Eigenvalues --- 0.07647 0.08336 0.08429 0.09316 0.12331 Eigenvalues --- 0.14638 0.15262 0.15549 0.15922 0.15977 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16007 Eigenvalues --- 0.16031 0.16092 0.16149 0.16428 0.17088 Eigenvalues --- 0.17610 0.19613 0.20252 0.21983 0.22231 Eigenvalues --- 0.22832 0.23028 0.23348 0.23938 0.24073 Eigenvalues --- 0.24227 0.24756 0.24829 0.25015 0.25196 Eigenvalues --- 0.25497 0.25858 0.26157 0.26641 0.27397 Eigenvalues --- 0.28555 0.29185 0.29770 0.30486 0.32004 Eigenvalues --- 0.32517 0.32741 0.33737 0.34515 0.34528 Eigenvalues --- 0.34608 0.34650 0.34752 0.34921 0.35076 Eigenvalues --- 0.35418 0.35490 0.35547 0.35583 0.35661 Eigenvalues --- 0.35742 0.35809 0.36030 0.36064 0.36234 Eigenvalues --- 0.36482 0.40365 0.41349 0.42057 0.42631 Eigenvalues --- 0.42990 0.43562 0.44429 0.45921 0.46279 Eigenvalues --- 0.46555 0.46833 0.47525 0.47787 0.47884 Eigenvalues --- 0.48001 0.49172 0.50085 0.50208 0.51985 Eigenvalues --- 0.52479 0.53595 0.55072 0.56454 0.61283 Eigenvalues --- 0.64496 0.65488 1.28679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.15484742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83506771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 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0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09796 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 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-0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000051 0.000004 NO Predicted change in Energy=-2.738005D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701350 2.596186 2 9 0 -3.549682 -0.999755 1.766548 3 9 0 -6.991872 -0.956863 -1.398940 4 8 0 -0.814835 0.236455 -1.265673 5 7 0 -2.119161 2.019128 0.700654 6 7 0 1.555766 -1.052697 0.249861 7 7 0 -1.848930 2.725746 -0.421633 8 7 0 -3.658728 3.572160 0.623501 9 7 0 8.633137 0.990375 -1.670438 10 6 0 -1.514146 -0.222379 -0.134602 11 6 0 -0.878721 -1.580867 0.288810 12 6 0 -1.367158 0.817516 1.003996 13 6 0 -2.998764 -0.433027 -0.467692 14 6 0 -0.818954 -2.561873 -0.886566 15 6 0 0.489493 -1.408417 0.897810 16 6 0 -3.943044 -0.806057 0.487356 17 6 0 -3.470920 -0.247530 -1.767022 18 6 0 2.659016 -0.984284 1.074835 19 6 0 -5.286141 -0.988368 0.208191 20 6 0 -4.810082 -0.419833 -2.100266 21 6 0 -3.203738 2.529776 1.300517 22 6 0 2.417577 -1.300405 2.383230 23 6 0 -5.695406 -0.787348 -1.100626 24 6 0 3.954065 -0.573987 0.498441 25 6 0 -2.799259 3.644577 -0.422003 26 6 0 5.152259 -0.726632 1.207327 27 6 0 3.990488 -0.016953 -0.785760 28 6 0 6.357687 -0.323918 0.655572 29 6 0 5.190519 0.387262 -1.349084 30 6 0 6.379738 0.236152 -0.627226 31 6 0 7.625935 0.652986 -1.204287 32 1 0 -1.530217 -1.997645 1.061666 33 1 0 -0.313003 1.081599 1.107471 34 1 0 -1.735164 0.429388 1.952594 35 1 0 -0.160319 -2.178892 -1.666826 36 1 0 -1.815105 -2.714655 -1.308507 37 1 0 -0.436409 -3.527091 -0.546694 38 1 0 -1.012720 1.183260 -1.366142 39 1 0 -2.758115 0.033258 -2.532466 40 1 0 -5.983043 -1.274800 0.985340 41 1 0 -5.163990 -0.273402 -3.113402 42 1 0 -3.613067 2.120673 2.212760 43 1 0 3.102492 -1.307231 3.218093 44 1 0 -2.866902 4.390536 -1.200627 45 1 0 5.152777 -1.174317 2.194848 46 1 0 3.064197 0.097229 -1.336064 47 1 0 7.280700 -0.446897 1.210459 48 1 0 5.210171 0.820215 -2.342746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755344 4.676626 0.000000 4 O 4.599909 4.266376 6.292659 0.000000 5 N 5.073742 3.506590 6.083431 2.957301 0.000000 6 N 2.560115 5.326231 8.705736 3.094916 4.810863 7 N 5.960663 4.643280 6.400515 2.824592 1.353463 8 N 7.159233 4.713900 5.975966 4.773220 2.188179 9 N 9.348036 12.813843 15.748218 9.486644 11.058586 10 C 3.851071 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107319 6.372480 2.392313 3.829917 12 C 3.663069 2.940642 6.368669 2.407091 1.449619 13 C 5.014795 2.369919 4.133587 2.419612 2.855135 14 C 3.920865 4.115349 6.398712 2.823894 5.019499 15 C 1.745048 4.151704 7.838992 3.014554 4.311845 16 C 5.234234 1.352251 3.588344 3.734385 3.369527 17 C 6.251299 3.613608 3.610504 2.745975 3.613090 18 C 2.534346 6.247131 9.962930 4.363007 5.656101 19 C 6.542560 2.333216 2.343797 4.864672 4.395146 20 C 7.400009 4.108183 2.353820 4.133915 4.586365 21 C 5.942860 3.576933 5.813233 4.189452 1.340487 22 C 1.715562 6.006568 10.146949 5.111254 5.867909 23 C 7.497672 3.587469 1.341101 4.989528 4.889831 24 C 3.981616 7.622046 11.115763 5.148915 6.606755 25 C 7.097840 5.188710 6.301243 4.032990 2.089253 26 C 4.705642 8.724168 12.422784 6.530657 7.789060 27 C 4.968933 8.020869 11.039550 4.835873 6.609301 28 C 6.079628 9.992346 13.521553 7.446495 8.794820 29 C 6.287196 9.382009 12.256419 6.007827 7.765039 30 C 6.759443 10.288391 13.446887 7.222845 8.784848 31 C 8.190480 11.681260 14.707474 8.451264 10.023075 32 H 2.775281 2.360272 6.080090 3.304464 4.075739 33 H 3.334551 3.904165 7.419213 2.568641 2.075251 34 H 3.346035 2.317226 6.386505 3.352830 2.059631 35 H 4.387956 4.966508 6.945160 2.534407 5.202441 36 H 4.787582 3.924997 5.467809 3.116316 5.151492 37 H 3.827535 4.629361 7.092708 3.850249 5.928581 38 H 5.212947 4.584264 6.350705 0.972466 2.488882 39 H 6.458438 4.491683 4.493319 2.328602 3.847727 40 H 6.948973 2.570444 2.608373 5.836208 5.085331 41 H 8.352826 5.191097 2.597625 4.752810 5.392003 42 H 5.822917 3.152808 5.825112 4.845603 2.128034 43 H 2.452448 6.815639 11.105672 6.150819 6.683399 44 H 8.043900 6.190764 6.756433 4.633745 3.130106 45 H 4.439306 8.714740 12.667087 7.041156 8.081570 46 H 4.898181 7.387351 10.111359 3.882168 5.891444 47 H 6.780268 10.858732 14.518104 8.493285 9.731319 48 H 7.108243 9.845487 12.366836 6.148298 8.026132 6 7 8 9 10 6 N 0.000000 7 N 5.130252 0.000000 8 N 6.979961 2.254793 0.000000 9 N 7.612548 10.697886 12.767839 0.000000 10 C 3.203373 2.980923 4.424079 10.334259 0.000000 11 C 2.491426 4.471347 5.864652 10.046163 1.558375 12 C 3.551042 2.430198 3.603350 10.353182 1.548998 13 C 4.652162 3.361857 4.203305 11.780229 1.536038 14 C 3.034529 5.407025 6.926108 10.127929 2.553816 15 C 1.297424 4.929549 6.487613 8.869557 2.546985 16 C 5.509459 4.205378 4.389551 12.885790 2.574307 17 C 5.475736 3.644351 4.509979 12.167578 2.548410 18 C 1.379284 6.027049 7.802485 6.864832 4.411181 19 C 6.842336 5.099582 4.859977 14.184180 3.864220 20 C 6.815250 4.634749 4.967951 13.523815 3.842658 21 C 6.049039 2.199935 1.323606 12.300730 3.533928 22 C 2.314160 6.502325 7.984987 7.766150 4.791666 23 C 7.380631 5.253402 5.111358 14.449642 4.328433 24 C 2.458210 6.738659 8.669532 5.389339 5.515950 25 C 6.440654 1.321884 1.355363 11.802672 4.085029 26 C 3.736017 7.974275 9.821097 4.831786 6.818798 27 C 2.841329 6.461717 8.566111 4.832345 5.546819 28 C 4.873825 8.820963 10.747512 3.509325 7.912044 29 C 4.223925 7.475460 9.609570 3.509791 6.840991 30 C 5.069628 8.599495 10.651951 2.595179 7.922520 31 C 6.470770 9.730465 11.798559 1.159993 9.244002 32 H 3.327948 4.961066 5.978736 10.940129 2.140768 33 H 2.963614 2.720377 4.198928 9.367952 2.164682 34 H 3.990751 3.305020 3.917091 10.997397 2.197734 35 H 2.808371 5.334546 7.110489 9.347146 2.829930 36 H 4.068585 5.512318 6.830493 11.091619 2.771294 37 H 3.275040 6.411616 7.883658 10.194458 3.500352 38 H 3.769362 1.992638 4.082509 9.652583 1.934926 39 H 5.246924 3.540017 4.826495 11.463847 2.713404 40 H 7.577856 5.922400 5.387614 15.027206 4.725770 41 H 7.554730 5.218249 5.569435 13.929824 4.711392 42 H 6.374957 3.227742 2.152822 12.896756 3.924980 43 H 3.356717 7.350448 8.732380 7.730768 5.807823 44 H 7.161892 2.101101 2.150388 12.001363 4.923956 45 H 4.090997 8.430917 10.131179 5.633759 7.126035 46 H 2.472419 5.646601 7.817465 5.650010 4.744142 47 H 5.836490 9.802016 11.669122 3.492048 8.899939 48 H 4.856346 7.559936 9.748292 3.492513 7.153974 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526739 2.528213 0.000000 14 C 1.532140 3.910885 3.075551 0.000000 15 C 1.507525 2.900553 3.870907 2.495294 0.000000 16 C 3.166989 3.088381 1.393891 3.838032 4.492070 17 C 3.567034 3.638500 1.394848 3.628266 4.912623 18 C 3.672783 4.411528 5.890140 4.293268 2.217669 19 C 4.447797 4.387819 2.448942 4.861087 5.831806 20 C 4.744606 4.798042 2.438513 4.689404 6.168570 21 C 4.829766 2.528396 3.456411 6.032861 5.414009 22 C 3.915461 4.551054 6.181977 4.770533 2.436318 23 C 5.075496 5.073338 2.792495 5.193703 6.529353 24 C 4.941010 5.523339 7.021048 5.352723 3.585949 25 C 5.612396 3.475149 4.082737 6.531267 6.171754 26 C 6.160042 6.702875 8.326528 6.588465 4.722501 27 C 5.225871 5.709985 7.008846 5.442197 4.126444 28 C 7.353913 7.816489 9.424267 7.674034 5.972480 29 C 6.587253 6.980346 8.277323 6.710073 5.511138 30 C 7.538296 7.938089 9.403698 7.727701 6.302803 31 C 8.919003 9.261711 10.705429 9.041704 7.719909 32 H 1.093369 2.820470 2.635071 2.149385 2.110277 33 H 2.842352 1.091645 3.462447 4.184143 2.624525 34 H 2.746415 1.088995 2.863254 4.224678 3.072327 35 H 2.167545 4.191445 3.541573 1.090542 2.755584 36 H 2.171109 4.245534 2.704412 1.092563 3.447502 37 H 2.163677 4.706012 4.018101 1.092474 2.726292 38 H 3.224472 2.424242 2.713662 3.780682 3.754852 39 H 3.754613 3.880256 2.130405 3.633736 4.938844 40 H 5.160711 5.067991 3.424297 5.641667 6.474507 41 H 5.625659 5.706050 3.422494 5.392146 7.024240 42 H 4.987948 2.864164 3.752809 6.272091 5.569072 43 H 4.950316 5.421673 7.181543 5.813784 3.495956 44 H 6.467530 4.458258 4.880711 7.254565 7.021159 45 H 6.338551 6.920626 8.607336 6.861631 4.845959 46 H 4.582884 5.062766 6.147742 4.727761 3.726427 47 H 8.289239 8.742243 10.415553 8.629891 6.866058 48 H 7.054424 7.379834 8.513111 7.064653 6.144331 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630542 6.796696 0.000000 19 C 1.383864 2.783043 7.992285 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512205 4.146639 6.838965 4.231656 4.779735 22 C 6.655540 7.280627 1.367524 8.010957 8.550801 23 C 2.364913 2.384077 8.635264 1.385968 1.384972 24 C 7.900526 7.769769 1.475712 9.254046 9.142610 25 C 4.684370 4.172374 7.311611 5.295838 4.835226 26 C 9.124100 9.134304 2.510020 10.489374 10.501549 27 C 8.073688 7.529187 2.484021 9.380161 8.907315 28 C 10.313380 10.123059 3.780480 11.671349 11.503170 29 C 9.392470 8.694721 3.763645 10.680724 10.061198 30 C 10.434956 9.928170 4.269689 11.759681 11.305407 31 C 11.782688 11.147547 5.704851 13.092396 12.514321 32 H 2.751626 3.851066 4.310075 3.981712 4.821289 33 H 4.138235 4.472330 3.619646 5.461279 5.724299 34 H 2.923692 4.160121 4.698697 4.202667 5.157710 35 H 4.564448 3.834094 4.110042 5.586330 4.990236 36 H 3.375795 3.006437 5.356516 4.162755 3.855253 37 H 4.557387 4.631736 4.321676 5.525836 5.585486 38 H 3.997454 2.872388 4.913071 5.045455 4.186741 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865428 8.647405 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413452 4.633277 7.090463 4.060001 5.146767 43 H 7.572824 8.317697 2.212356 8.917979 9.575032 44 H 5.568838 4.711402 8.037549 6.063835 5.265449 45 H 9.262024 9.535381 2.740325 10.627906 10.875468 46 H 7.296726 6.558379 2.673252 8.561038 7.928154 47 H 11.252746 11.158068 4.654797 12.618368 12.535894 48 H 9.717797 8.765437 4.630817 10.952206 10.099603 21 22 23 24 25 21 C 0.000000 22 C 6.887796 0.000000 23 C 4.793455 8.844262 0.000000 24 C 7.842883 2.537895 9.783396 0.000000 25 C 2.091282 7.716058 5.337617 8.015665 0.000000 26 C 8.968588 3.031576 11.090635 1.400531 9.218938 27 C 7.911717 3.763481 9.721584 1.400280 7.722680 28 C 9.999019 4.411666 12.189178 2.421699 10.037918 29 C 9.059487 4.946473 10.951932 2.422017 8.677911 30 C 10.040912 5.207933 12.127686 2.794161 9.793542 31 C 11.272897 6.619140 13.399382 4.229347 10.874110 32 H 4.832729 4.221107 4.846559 5.693977 5.970462 33 H 3.238956 3.841558 6.110558 4.617331 3.884536 34 H 2.644531 4.519169 5.146466 5.957235 4.136236 35 H 6.343428 4.880598 5.735344 4.918562 6.513554 36 H 6.019914 5.791772 4.337564 6.413333 6.495712 37 H 6.910567 4.657018 5.955677 5.393459 7.551916 38 H 3.704692 5.656264 5.087371 5.588698 3.184526 39 H 4.595970 7.261578 3.369160 7.389757 4.182986 40 H 4.722147 8.516171 2.161388 9.973682 6.026389 41 H 5.584181 9.420608 2.144251 9.811966 5.309062 42 H 1.080325 6.935524 4.875577 8.213499 3.150641 43 H 7.626812 1.079885 9.814511 2.942674 8.520643 44 H 3.135540 8.553161 5.900926 8.605748 1.080410 45 H 9.184306 2.744577 11.344292 2.162199 9.659427 46 H 7.221901 4.025499 8.807301 2.146580 6.913704 47 H 10.899181 5.074824 13.184701 3.404353 11.000485 48 H 9.326835 5.884765 11.093184 3.404988 8.707310 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788810 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719986 3.720277 2.453950 2.454145 1.435186 32 H 6.803835 6.149333 8.073742 7.527801 8.391042 33 H 5.757496 4.828165 6.832115 6.066755 6.965395 34 H 7.023418 6.362460 8.230673 7.672545 8.517303 35 H 6.212350 4.762295 7.163719 5.942859 7.048797 36 H 7.669799 6.423065 8.738865 7.661743 8.736524 37 H 6.492486 5.654700 7.606938 6.901327 7.786420 38 H 6.948194 5.177784 7.789854 6.254125 7.489422 39 H 8.782796 6.971165 9.663799 8.044035 9.336566 40 H 11.150997 10.207365 12.381703 11.535184 12.558730 41 H 11.193708 9.449240 12.122572 10.524502 11.819406 42 H 9.270867 8.448350 10.383487 9.653733 10.558081 43 H 2.929475 4.299325 4.257900 5.300025 5.282883 44 H 9.812777 8.162222 10.524476 8.998348 10.153228 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872868 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279775 3.311412 0.000000 34 H 9.881603 2.593500 1.778245 0.000000 35 H 8.298145 3.058454 4.283788 4.731116 0.000000 36 H 10.024226 2.492586 4.743923 4.530582 1.775881 37 H 9.105320 2.474357 4.898113 4.856638 1.774419 38 H 8.656428 4.034875 2.572684 3.479117 3.481531 39 H 10.486974 4.306982 4.508518 4.617262 3.520154 40 H 13.918158 4.511762 6.141408 4.678067 6.461849 41 H 12.964763 5.797286 6.571444 6.157522 5.546188 42 H 11.838306 4.756451 3.632046 2.540600 6.742323 43 H 6.622797 5.156436 4.671920 5.293416 5.938700 44 H 11.138623 6.907500 4.774807 5.187902 7.120415 45 H 4.583631 6.828204 6.012178 7.076319 6.644598 46 H 4.597357 5.589834 4.283144 5.827475 3.960761 47 H 2.675804 8.947581 7.746691 9.088699 8.163782 48 H 2.675812 8.059974 6.517498 8.175597 6.188188 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980060 4.815707 0.000000 39 H 3.152518 4.691449 2.393578 0.000000 40 H 4.970576 6.179409 6.022926 4.948347 0.000000 41 H 4.520220 6.286852 4.733690 2.493945 4.298061 42 H 6.245989 7.042939 4.522067 5.254085 4.318864 43 H 6.830352 5.623630 6.644752 8.319408 9.355917 44 H 7.183429 8.308053 3.708370 4.557576 6.825307 45 H 7.949686 6.655118 7.500145 9.294511 11.201763 46 H 5.631610 5.100298 4.219196 5.944307 9.440547 47 H 9.706780 8.492877 8.836125 10.724637 13.291463 48 H 7.932179 7.349064 6.309511 8.009300 11.863949 41 42 43 44 45 41 H 0.000000 42 H 6.041934 0.000000 43 H 10.463811 7.606573 0.000000 44 H 5.539643 4.166563 9.360731 0.000000 45 H 11.637218 9.364683 2.295292 10.334993 0.000000 46 H 8.426111 7.827792 4.765954 7.323166 4.294920 47 H 13.175590 11.237045 4.714679 11.497300 2.454836 48 H 10.460073 10.014657 6.315954 8.904535 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478170 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627182 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9298096559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8876927722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2062 123. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000464 -0.000003437 -0.000002403 2 9 0.000000385 -0.000002268 -0.000000330 3 9 -0.000000606 0.000002010 0.000000352 4 8 -0.000000514 0.000001866 0.000000394 5 7 -0.000000163 -0.000000869 0.000003545 6 7 -0.000000219 -0.000000548 -0.000001378 7 7 0.000000118 0.000000557 0.000004053 8 7 0.000000345 -0.000000975 0.000005412 9 7 -0.000000603 0.000001831 -0.000000471 10 6 -0.000000059 0.000000061 0.000000484 11 6 0.000000049 -0.000000224 -0.000001728 12 6 0.000000281 -0.000001411 0.000001207 13 6 -0.000000222 0.000000608 0.000000343 14 6 -0.000000296 0.000001110 -0.000003076 15 6 0.000000375 -0.000001239 -0.000001993 16 6 0.000000587 -0.000000423 -0.000000168 17 6 -0.000000479 0.000002468 0.000000492 18 6 0.000000405 -0.000001314 -0.000001587 19 6 -0.000000482 -0.000000167 -0.000000377 20 6 -0.000000376 0.000002861 0.000000605 21 6 0.000000620 -0.000001753 0.000004193 22 6 0.000000608 -0.000003373 -0.000002205 23 6 0.000000123 0.000001492 0.000000897 24 6 0.000000078 -0.000000897 -0.000001616 25 6 0.000000002 0.000000754 0.000005682 26 6 0.000000275 -0.000001671 -0.000002170 27 6 -0.000000216 0.000000895 -0.000000773 28 6 -0.000000062 -0.000001054 -0.000001894 29 6 -0.000000146 0.000001494 -0.000000404 30 6 -0.000000132 0.000000614 -0.000001032 31 6 0.000000102 0.000001486 -0.000000911 32 1 0.000000235 -0.000001483 -0.000002071 33 1 0.000000301 -0.000001449 0.000001591 34 1 0.000000412 -0.000002519 0.000001053 35 1 -0.000000478 0.000002152 -0.000002645 36 1 -0.000000419 0.000001709 -0.000003079 37 1 -0.000000194 0.000000660 -0.000004470 38 1 -0.000000112 0.000001857 0.000001888 39 1 -0.000000506 0.000003424 0.000000846 40 1 0.000000304 -0.000001174 -0.000000136 41 1 -0.000000737 0.000004231 0.000000955 42 1 0.000000460 -0.000002816 0.000003784 43 1 0.000000748 -0.000004355 -0.000002338 44 1 -0.000000174 0.000001641 0.000006578 45 1 0.000000462 -0.000003076 -0.000002475 46 1 -0.000000312 0.000001619 -0.000000490 47 1 0.000000279 -0.000001809 -0.000002103 48 1 -0.000000510 0.000002901 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006578 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000085 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 18 68 DE= 4.96D-11 DEPred=-2.74D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00189 0.00316 0.00352 0.00515 0.00600 Eigenvalues --- 0.00865 0.00928 0.01198 0.01423 0.01497 Eigenvalues --- 0.01726 0.01871 0.01954 0.02096 0.02101 Eigenvalues --- 0.02147 0.02161 0.02173 0.02196 0.02206 Eigenvalues --- 0.02213 0.02215 0.02225 0.02239 0.02254 Eigenvalues --- 0.02268 0.02279 0.02288 0.02322 0.02479 Eigenvalues --- 0.02516 0.02698 0.02863 0.03238 0.03937 Eigenvalues --- 0.04951 0.05216 0.05289 0.05566 0.05612 Eigenvalues --- 0.05694 0.06010 0.06434 0.06538 0.07031 Eigenvalues --- 0.07638 0.08312 0.08500 0.09314 0.12345 Eigenvalues --- 0.14527 0.15292 0.15627 0.15917 0.15981 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16008 Eigenvalues --- 0.16030 0.16090 0.16148 0.16444 0.17085 Eigenvalues --- 0.17609 0.19601 0.20220 0.21969 0.22217 Eigenvalues --- 0.22817 0.22951 0.23332 0.23933 0.24094 Eigenvalues --- 0.24251 0.24747 0.24820 0.25016 0.25185 Eigenvalues --- 0.25425 0.25849 0.26173 0.26629 0.27363 Eigenvalues --- 0.28558 0.29224 0.29788 0.30467 0.32015 Eigenvalues --- 0.32492 0.32720 0.33829 0.34513 0.34525 Eigenvalues --- 0.34605 0.34655 0.34789 0.34953 0.35059 Eigenvalues --- 0.35438 0.35489 0.35552 0.35584 0.35653 Eigenvalues --- 0.35732 0.35812 0.36032 0.36066 0.36239 Eigenvalues --- 0.36532 0.40366 0.41453 0.42057 0.42612 Eigenvalues --- 0.42963 0.43572 0.44239 0.45847 0.46497 Eigenvalues --- 0.46582 0.46846 0.47535 0.47778 0.47909 Eigenvalues --- 0.48001 0.49163 0.50038 0.50198 0.52023 Eigenvalues --- 0.52468 0.53584 0.55107 0.56456 0.61281 Eigenvalues --- 0.64561 0.65559 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.01227516D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43809 0.56191 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 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-3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.333078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701341 2.596187 2 9 0 -3.549684 -0.999785 1.766539 3 9 0 -6.991869 -0.956860 -1.398956 4 8 0 -0.814835 0.236469 -1.265662 5 7 0 -2.119172 2.019125 0.700669 6 7 0 1.555768 -1.052696 0.249861 7 7 0 -1.848928 2.725754 -0.421609 8 7 0 -3.658742 3.572153 0.623508 9 7 0 8.633142 0.990351 -1.670456 10 6 0 -1.514147 -0.222375 -0.134596 11 6 0 -0.878719 -1.580863 0.288811 12 6 0 -1.367168 0.817514 1.004009 13 6 0 -2.998763 -0.433025 -0.467692 14 6 0 -0.818951 -2.561865 -0.886569 15 6 0 0.489496 -1.408413 0.897810 16 6 0 -3.943044 -0.806072 0.487349 17 6 0 -3.470918 -0.247511 -1.767020 18 6 0 2.659019 -0.984280 1.074835 19 6 0 -5.286140 -0.988383 0.208178 20 6 0 -4.810078 -0.419814 -2.100269 21 6 0 -3.203758 2.529765 1.300522 22 6 0 2.417579 -1.300398 2.383230 23 6 0 -5.695403 -0.787346 -1.100636 24 6 0 3.954068 -0.573987 0.498438 25 6 0 -2.799260 3.644582 -0.421983 26 6 0 5.152258 -0.726590 1.207341 27 6 0 3.990497 -0.017001 -0.785783 28 6 0 6.357686 -0.323883 0.655583 29 6 0 5.190529 0.387208 -1.349110 30 6 0 6.379743 0.236140 -0.627236 31 6 0 7.625940 0.652967 -1.204301 32 1 0 -1.530212 -1.997647 1.061666 33 1 0 -0.313015 1.081598 1.107493 34 1 0 -1.735181 0.429378 1.952602 35 1 0 -0.160321 -2.178877 -1.666831 36 1 0 -1.815103 -2.714650 -1.308508 37 1 0 -0.436400 -3.527083 -0.546704 38 1 0 -1.012713 1.183275 -1.366121 39 1 0 -2.758112 0.033291 -2.532459 40 1 0 -5.983042 -1.274827 0.985323 41 1 0 -5.163985 -0.273369 -3.113404 42 1 0 -3.613098 2.120653 2.212756 43 1 0 3.102493 -1.307224 3.218094 44 1 0 -2.866895 4.390548 -1.200601 45 1 0 5.152772 -1.174236 2.194880 46 1 0 3.064210 0.097150 -1.336100 47 1 0 7.280695 -0.446828 1.210484 48 1 0 5.210185 0.820123 -2.342789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755349 4.676626 0.000000 4 O 4.599902 4.266376 6.292658 0.000000 5 N 5.073735 3.506602 6.083427 2.957299 0.000000 6 N 2.560114 5.326233 8.705738 3.094918 4.810873 7 N 5.960650 4.643296 6.400522 2.824591 1.353463 8 N 7.159229 4.713919 5.975956 4.773213 2.188179 9 N 9.348038 12.813853 15.748216 9.486647 11.058611 10 C 3.851067 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107312 6.372483 2.392313 3.829917 12 C 3.663063 2.940646 6.368665 2.407092 1.449619 13 C 5.014795 2.369920 4.133587 2.419612 2.855133 14 C 3.920869 4.115335 6.398710 2.823898 5.019499 15 C 1.745048 4.151703 7.838995 3.014552 4.311847 16 C 5.234234 1.352251 3.588345 3.734384 3.369532 17 C 6.251300 3.613608 3.610504 2.745974 3.613080 18 C 2.534346 6.247135 9.962933 4.363005 5.656108 19 C 6.542562 2.333216 2.343797 4.864672 4.395149 20 C 7.400012 4.108183 2.353820 4.133914 4.586355 21 C 5.942859 3.576948 5.813219 4.189447 1.340487 22 C 1.715562 6.006572 10.146953 5.111249 5.867909 23 C 7.497675 3.587469 1.341101 4.989527 4.889827 24 C 3.981616 7.622053 11.115765 5.148915 6.606768 25 C 7.097830 5.188729 6.301247 4.032986 2.089253 26 C 4.705642 8.724169 12.422786 6.530652 7.789054 27 C 4.968935 8.020882 11.039550 4.835881 6.609342 28 C 6.079628 9.992350 13.521553 7.446491 8.794819 29 C 6.287198 9.382022 12.256419 6.007835 7.765081 30 C 6.759445 10.288400 13.446888 7.222848 8.784869 31 C 8.190483 11.681270 14.707473 8.451268 10.023099 32 H 2.775281 2.360263 6.080098 3.304466 4.075739 33 H 3.334538 3.904167 7.419210 2.568644 2.075251 34 H 3.346036 2.317228 6.386498 3.352830 2.059631 35 H 4.387961 4.966495 6.945152 2.534407 5.202439 36 H 4.787584 3.924978 5.467806 3.116323 5.151492 37 H 3.827542 4.629348 7.092711 3.850251 5.928582 38 H 5.212933 4.584270 6.350713 0.972466 2.488878 39 H 6.458438 4.491683 4.493320 2.328601 3.847713 40 H 6.948976 2.570443 2.608375 5.836207 5.085336 41 H 8.352830 5.191097 2.597624 4.752809 5.391990 42 H 5.822924 3.152819 5.825087 4.845598 2.128035 43 H 2.452448 6.815643 11.105676 6.150814 6.683398 44 H 8.043888 6.190784 6.756443 4.633741 3.130106 45 H 4.439305 8.714737 12.667091 7.041148 8.081546 46 H 4.898184 7.387370 10.111360 3.882185 5.891508 47 H 6.780267 10.858732 14.518105 8.493279 9.731307 48 H 7.108245 9.845504 12.366835 6.148311 8.026189 6 7 8 9 10 6 N 0.000000 7 N 5.130254 0.000000 8 N 6.979969 2.254793 0.000000 9 N 7.612548 10.697899 12.767866 0.000000 10 C 3.203377 2.980925 4.424077 10.334266 0.000000 11 C 2.491427 4.471348 5.864651 10.046162 1.558375 12 C 3.551053 2.430197 3.603350 10.353205 1.548997 13 C 4.652164 3.361864 4.203301 11.780232 1.536037 14 C 3.034527 5.407028 6.926104 10.127921 2.553815 15 C 1.297424 4.929546 6.487615 8.869557 2.546985 16 C 5.509461 4.205391 4.389558 12.885795 2.574307 17 C 5.475738 3.644350 4.509960 12.167576 2.548410 18 C 1.379284 6.027046 7.802492 6.864833 4.411184 19 C 6.842338 5.099595 4.859981 14.184184 3.864220 20 C 6.815252 4.634750 4.967931 13.523812 3.842657 21 C 6.049050 2.199935 1.323606 12.300761 3.533925 22 C 2.314160 6.502315 7.984989 7.766153 4.791665 23 C 7.380633 5.253410 5.111349 14.449641 4.328432 24 C 2.458210 6.738660 8.669545 5.389340 5.515954 25 C 6.440658 1.321884 1.355362 11.802688 4.085029 26 C 3.736020 7.974256 9.821088 4.831787 6.818796 27 C 2.841325 6.461750 8.566154 4.832345 5.546831 28 C 4.873827 8.820949 10.747509 3.509326 7.912045 29 C 4.223922 7.475494 9.609615 3.509791 6.841003 30 C 5.069628 8.599505 10.651973 2.595179 7.922527 31 C 6.470770 9.730477 11.798585 1.159993 9.244009 32 H 3.327947 4.961068 5.978737 10.940128 2.140769 33 H 2.963628 2.720373 4.198928 9.367980 2.164683 34 H 3.990766 3.305019 3.917092 10.997425 2.197734 35 H 2.808372 5.334545 7.110482 9.347139 2.829928 36 H 4.068585 5.512324 6.830489 11.091613 2.771295 37 H 3.275033 6.411618 7.883656 10.194441 3.500352 38 H 3.769358 1.992636 4.082503 9.652583 1.934927 39 H 5.246926 3.540008 4.826469 11.463843 2.713403 40 H 7.577857 5.922415 5.387625 15.027210 4.725769 41 H 7.554733 5.218246 5.569408 13.929817 4.711392 42 H 6.374973 3.227743 2.152822 12.896796 3.924977 43 H 3.356717 7.350436 8.732382 7.730773 5.807822 44 H 7.161892 2.101101 2.150388 12.001373 4.923957 45 H 4.091003 8.430880 10.131150 5.633759 7.126030 46 H 2.472411 5.646661 7.817532 5.650010 4.744161 47 H 5.836493 9.801990 11.669106 3.492050 8.899936 48 H 4.856341 7.559989 9.748357 3.492513 7.153989 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075548 0.000000 15 C 1.507525 2.900556 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838022 4.492071 17 C 3.567039 3.638495 1.394848 3.628272 4.912626 18 C 3.672783 4.411537 5.890142 4.293269 2.217670 19 C 4.447797 4.387818 2.448942 4.861080 5.831808 20 C 4.744610 4.798036 2.438513 4.689408 6.168573 21 C 4.829765 2.528396 3.456404 6.032857 5.414014 22 C 3.915461 4.551056 6.181978 4.770536 2.436318 23 C 5.075498 5.073334 2.792495 5.193701 6.529356 24 C 4.941010 5.523354 7.021050 5.352720 3.585949 25 C 5.612396 3.475148 4.082741 6.531267 6.171752 26 C 6.160045 6.702874 8.326527 6.588477 4.722503 27 C 5.225867 5.710021 7.008853 5.442176 4.126442 28 C 7.353916 7.816493 9.424267 7.674042 5.972482 29 C 6.587250 6.980381 8.277330 6.710054 5.511136 30 C 7.538296 7.938110 9.403702 7.727695 6.302803 31 C 8.919003 9.261734 10.705433 9.041697 7.719909 32 H 1.093370 2.820468 2.635075 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184146 2.624527 34 H 2.746416 1.088995 2.863250 4.224678 3.072336 35 H 2.167545 4.191446 3.541566 1.090542 2.755587 36 H 2.171109 4.245534 2.704410 1.092563 3.447502 37 H 2.163678 4.706013 4.018102 1.092474 2.726292 38 H 3.224471 2.424239 2.713669 3.780686 3.754845 39 H 3.754620 3.880249 2.130405 3.633749 4.938847 40 H 5.160708 5.067991 3.424296 5.641656 6.474508 41 H 5.625665 5.706043 3.422494 5.392154 7.024244 42 H 4.987948 2.864166 3.752797 6.272085 5.569082 43 H 4.950316 5.421674 7.181544 5.813786 3.495957 44 H 6.467530 4.458258 4.880718 7.254567 7.021156 45 H 6.338559 6.920611 8.607334 6.861655 4.845964 46 H 4.582876 5.062820 6.147753 4.727724 3.726423 47 H 8.289243 8.742238 10.415552 8.629905 6.866061 48 H 7.054418 7.379881 8.513120 7.064623 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796698 0.000000 19 C 1.383865 2.783044 7.992288 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512207 4.146620 6.838977 4.231653 4.779713 22 C 6.655542 7.280628 1.367524 8.010961 8.550803 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900529 7.769769 1.475712 9.254049 9.142610 25 C 4.684383 4.172367 7.311610 5.295851 4.835220 26 C 9.124100 9.134304 2.510020 10.489376 10.501549 27 C 8.073696 7.529189 2.484021 9.380167 8.907315 28 C 10.313382 10.123058 3.780480 11.671350 11.503169 29 C 9.392478 8.694722 3.763646 10.680730 10.061196 30 C 10.434961 9.928169 4.269690 11.759685 11.305406 31 C 11.782693 11.147546 5.704853 13.092401 12.514319 32 H 2.751626 3.851075 4.310075 3.981715 4.821298 33 H 4.138234 4.472327 3.619655 5.461279 5.724295 34 H 2.923689 4.160114 4.698713 4.202662 5.157702 35 H 4.564436 3.834093 4.110045 5.586319 4.990233 36 H 3.375782 3.006448 5.356517 4.162743 3.855261 37 H 4.557380 4.631745 4.321673 5.525832 5.585495 38 H 3.997460 2.872393 4.913062 5.045463 4.186747 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647408 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413446 4.633254 7.090482 4.059989 5.146739 43 H 7.572827 8.317697 2.212356 8.917983 9.575034 44 H 5.568853 4.711398 8.037544 6.063852 5.265448 45 H 9.262023 9.535382 2.740326 10.627907 10.875470 46 H 7.296738 6.558383 2.673252 8.561047 7.928154 47 H 11.252745 11.158066 4.654797 12.618369 12.535893 48 H 9.717808 8.765438 4.630817 10.952213 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793441 8.844265 0.000000 24 C 7.842901 2.537896 9.783397 0.000000 25 C 2.091282 7.716052 5.337621 8.015669 0.000000 26 C 8.968586 3.031574 11.090635 1.400531 9.218920 27 C 7.911763 3.763486 9.721586 1.400280 7.722716 28 C 9.999024 4.411665 12.189178 2.421699 10.037904 29 C 9.059534 4.946477 10.951933 2.422017 8.677948 30 C 10.040939 5.207936 12.127687 2.794162 9.793554 31 C 11.272927 6.619142 13.399382 4.229348 10.874125 32 H 4.832729 4.221107 4.846565 5.693976 5.970465 33 H 3.238957 3.841556 6.110556 4.617349 3.884533 34 H 2.644532 4.519179 5.146459 5.957255 4.136236 35 H 6.343422 4.880603 5.735336 4.918563 6.513550 36 H 6.019907 5.791773 4.337562 6.413332 6.495716 37 H 6.910566 4.657020 5.955679 5.393451 7.551916 38 H 3.704686 5.656250 5.087378 5.588691 3.184522 39 H 4.595946 7.261577 3.369160 7.389756 4.182968 40 H 4.722149 8.516175 2.161388 9.973685 6.026406 41 H 5.584155 9.420610 2.144251 9.811966 5.309050 42 H 1.080325 6.935540 4.875553 8.213525 3.150641 43 H 7.626819 1.079885 9.814514 2.942676 8.520636 44 H 3.135540 8.553150 5.900935 8.605747 1.080410 45 H 9.184285 2.744571 11.344294 2.162199 9.659389 46 H 7.221968 4.025505 8.807304 2.146580 6.913767 47 H 10.899173 5.074821 13.184701 3.404353 11.000458 48 H 9.326899 5.884770 11.093185 3.404988 8.707369 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149330 8.073743 7.527798 8.391041 33 H 5.757492 4.828212 6.832119 6.066801 6.965421 34 H 7.023424 6.362499 8.230684 7.672584 8.517329 35 H 6.212366 4.762273 7.163730 5.942839 7.048794 36 H 7.669811 6.423048 8.738873 7.661726 8.736520 37 H 6.492498 5.654667 7.606944 6.901294 7.786407 38 H 6.948176 5.177796 7.789839 6.254136 7.489420 39 H 8.782794 6.971164 9.663796 8.044033 9.336563 40 H 11.150998 10.207371 12.381704 11.535191 12.558735 41 H 11.193708 9.449237 12.122571 10.524498 11.819403 42 H 9.270875 8.448400 10.383501 9.653786 10.558116 43 H 2.929470 4.299332 4.257899 5.300033 5.282887 44 H 9.812752 8.162254 10.524456 8.998381 10.153234 45 H 1.084261 3.402121 2.131750 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279802 3.311408 0.000000 34 H 9.881630 2.593498 1.778245 0.000000 35 H 8.298140 3.058454 4.283794 4.731117 0.000000 36 H 10.024221 2.492585 4.743925 4.530578 1.775881 37 H 9.105305 2.474359 4.898115 4.856639 1.774419 38 H 8.656428 4.034876 2.572680 3.479115 3.481533 39 H 10.486970 4.306992 4.508514 4.617254 3.520159 40 H 13.918163 4.511762 6.141407 4.678063 6.461835 41 H 12.964759 5.797297 6.571440 6.157513 5.546188 42 H 11.838344 4.756451 3.632051 2.540603 6.742317 43 H 6.622801 5.156435 4.671916 5.293425 5.938705 44 H 11.138632 6.907504 4.774804 5.187902 7.120412 45 H 4.583631 6.828210 6.012156 7.076310 6.644627 46 H 4.597356 5.589828 4.283216 5.827529 3.960717 47 H 2.675805 8.947584 7.746684 9.088701 8.163800 48 H 2.675812 8.059969 6.517557 8.175645 6.188155 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980071 4.815709 0.000000 39 H 3.152538 4.691464 2.393580 0.000000 40 H 4.970560 6.179401 6.022934 4.948347 0.000000 41 H 4.520233 6.286864 4.733695 2.493945 4.298062 42 H 6.245978 7.042937 4.522062 5.254060 4.318856 43 H 6.830354 5.623633 6.644737 8.319407 9.355922 44 H 7.183435 8.308054 3.708367 4.557561 6.825329 45 H 7.949710 6.655149 7.500119 9.294511 11.201763 46 H 5.631578 5.100243 4.219226 5.944307 9.440556 47 H 9.706795 8.492893 8.836104 10.724634 13.291463 48 H 7.932152 7.349017 6.309534 8.009297 11.863957 41 42 43 44 45 41 H 0.000000 42 H 6.041901 0.000000 43 H 10.463813 7.606590 0.000000 44 H 5.539635 4.166563 9.360719 0.000000 45 H 11.637221 9.364673 2.295276 10.334949 0.000000 46 H 8.426108 7.827860 4.765964 7.323226 4.294920 47 H 13.175589 11.237048 4.714673 11.497265 2.454835 48 H 10.460066 10.014724 6.315963 8.904591 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294517747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873348993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2093. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2598 192. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 -0.000003485 -0.000002325 2 9 0.000000376 -0.000002271 -0.000000416 3 9 -0.000000382 0.000001999 0.000000444 4 8 -0.000000282 0.000001685 0.000000587 5 7 0.000000217 -0.000000882 0.000003322 6 7 0.000000072 -0.000000383 -0.000001626 7 7 0.000000019 0.000000546 0.000004189 8 7 0.000000210 -0.000000739 0.000005644 9 7 -0.000000318 0.000001937 -0.000000577 10 6 -0.000000055 0.000000159 0.000000187 11 6 0.000000023 -0.000000375 -0.000001744 12 6 0.000000240 -0.000001283 0.000001484 13 6 -0.000000150 0.000000648 0.000000238 14 6 -0.000000274 0.000001145 -0.000003057 15 6 0.000000137 -0.000001252 -0.000001823 16 6 0.000000133 -0.000000556 -0.000000068 17 6 -0.000000379 0.000002391 0.000000625 18 6 0.000000252 -0.000001520 -0.000001761 19 6 0.000000045 -0.000000165 0.000000051 20 6 -0.000000483 0.000002879 0.000000651 21 6 0.000000433 -0.000001726 0.000004129 22 6 0.000000522 -0.000003240 -0.000002177 23 6 -0.000000236 0.000001580 0.000000405 24 6 0.000000078 -0.000000805 -0.000001565 25 6 0.000000002 0.000000640 0.000005564 26 6 0.000000266 -0.000001747 -0.000002015 27 6 -0.000000161 0.000000878 -0.000000831 28 6 0.000000167 -0.000001071 -0.000001780 29 6 -0.000000303 0.000001598 -0.000000558 30 6 -0.000000120 0.000000612 -0.000001034 31 6 -0.000000289 0.000001329 -0.000000751 32 1 0.000000206 -0.000001380 -0.000002171 33 1 0.000000284 -0.000001487 0.000001613 34 1 0.000000472 -0.000002555 0.000001082 35 1 -0.000000433 0.000002171 -0.000002722 36 1 -0.000000370 0.000001744 -0.000003043 37 1 -0.000000217 0.000000698 -0.000004429 38 1 -0.000000257 0.000001791 0.000001912 39 1 -0.000000571 0.000003377 0.000000802 40 1 0.000000198 -0.000001164 -0.000000183 41 1 -0.000000721 0.000004211 0.000000940 42 1 0.000000574 -0.000002839 0.000003747 43 1 0.000000711 -0.000004365 -0.000002316 44 1 -0.000000144 0.000001628 0.000006561 45 1 0.000000483 -0.000003086 -0.000002615 46 1 -0.000000288 0.000001661 -0.000000448 47 1 0.000000269 -0.000001851 -0.000002151 48 1 -0.000000513 0.000002925 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000021 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= -2.91D-11 DEPred=-3.33D-11 R= 8.73D-01 Trust test= 8.73D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00320 0.00366 0.00507 0.00599 Eigenvalues --- 0.00862 0.00938 0.01185 0.01423 0.01502 Eigenvalues --- 0.01723 0.01871 0.01954 0.02099 0.02101 Eigenvalues --- 0.02146 0.02159 0.02173 0.02196 0.02206 Eigenvalues --- 0.02213 0.02216 0.02224 0.02239 0.02253 Eigenvalues --- 0.02268 0.02279 0.02288 0.02321 0.02474 Eigenvalues --- 0.02515 0.02695 0.02856 0.03286 0.03933 Eigenvalues --- 0.04951 0.05204 0.05298 0.05567 0.05612 Eigenvalues --- 0.05694 0.06032 0.06432 0.06545 0.06949 Eigenvalues --- 0.07653 0.08358 0.08467 0.09321 0.12339 Eigenvalues --- 0.14663 0.15260 0.15582 0.15929 0.15975 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16007 Eigenvalues --- 0.16029 0.16092 0.16152 0.16437 0.17081 Eigenvalues --- 0.17586 0.19573 0.20253 0.21981 0.22247 Eigenvalues --- 0.22840 0.23045 0.23366 0.23948 0.24092 Eigenvalues --- 0.24237 0.24753 0.24817 0.25015 0.25181 Eigenvalues --- 0.25456 0.25864 0.26167 0.26622 0.27415 Eigenvalues --- 0.28549 0.29221 0.29786 0.30498 0.32025 Eigenvalues --- 0.32542 0.32750 0.33785 0.34516 0.34526 Eigenvalues --- 0.34609 0.34653 0.34740 0.34936 0.35070 Eigenvalues --- 0.35435 0.35490 0.35552 0.35585 0.35660 Eigenvalues --- 0.35741 0.35813 0.36033 0.36067 0.36246 Eigenvalues --- 0.36471 0.40412 0.41410 0.42062 0.42618 Eigenvalues --- 0.42996 0.43564 0.44364 0.45894 0.46474 Eigenvalues --- 0.46559 0.46836 0.47518 0.47791 0.47917 Eigenvalues --- 0.48007 0.49173 0.50096 0.50314 0.51984 Eigenvalues --- 0.52462 0.53592 0.55128 0.56464 0.61247 Eigenvalues --- 0.64424 0.65454 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.88628617D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73906277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 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0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 0.00000 0.00000 -2.84315 D6 -0.75740 0.00000 0.00000 0.00000 0.00000 -0.75740 D7 1.35579 0.00000 0.00000 0.00000 0.00000 1.35579 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00000 -0.00000 -1.02796 D11 1.05840 -0.00000 0.00000 -0.00000 -0.00000 1.05839 D12 3.12153 -0.00000 0.00000 -0.00000 -0.00000 3.12152 D13 1.97336 -0.00000 0.00000 -0.00001 -0.00001 1.97335 D14 -2.22348 -0.00000 0.00000 -0.00001 -0.00001 -2.22349 D15 -0.16034 -0.00000 0.00000 -0.00001 -0.00001 -0.16035 D16 -0.01600 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02902 0.00000 0.00000 0.00000 0.00000 -3.02901 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13799 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13409 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 -0.00000 -0.00000 -0.92113 D31 1.25055 -0.00000 0.00000 -0.00000 -0.00000 1.25055 D32 -2.98698 0.00000 0.00000 -0.00000 -0.00000 -2.98698 D33 -2.99193 -0.00000 0.00000 -0.00000 -0.00000 -2.99194 D34 -0.82026 -0.00000 0.00000 -0.00000 -0.00000 -0.82026 D35 1.22540 -0.00000 0.00000 -0.00000 -0.00000 1.22540 D36 1.17490 -0.00000 0.00000 -0.00000 -0.00000 1.17490 D37 -2.93661 -0.00000 0.00000 -0.00000 -0.00000 -2.93661 D38 -0.89096 -0.00000 0.00000 -0.00000 -0.00000 -0.89096 D39 1.23017 -0.00000 0.00000 -0.00000 -0.00000 1.23017 D40 -0.85397 -0.00000 0.00000 -0.00000 -0.00000 -0.85397 D41 -2.96117 -0.00000 0.00000 -0.00000 -0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 0.00000 0.00000 -0.00000 -0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 -0.00000 -0.00000 -0.90637 D45 -0.88802 -0.00000 0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 -0.00000 0.00000 -0.00000 -0.00000 -2.97216 D47 1.20383 -0.00000 0.00000 -0.00000 -0.00000 1.20383 D48 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07150 D49 0.06365 -0.00000 0.00000 -0.00000 -0.00000 0.06365 D50 1.14882 0.00000 0.00000 -0.00000 -0.00000 1.14882 D51 -1.99922 0.00000 0.00000 -0.00000 -0.00000 -1.99922 D52 -0.96988 -0.00000 0.00000 -0.00000 -0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 -0.00000 -0.00000 2.16527 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 0.00000 0.00000 0.00001 0.00001 1.93001 D64 -1.22224 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92631 0.00000 0.00000 0.00003 0.00003 -2.92628 D90 0.21691 0.00000 0.00000 0.00003 0.00003 0.21694 D91 0.22996 0.00000 0.00000 0.00003 0.00003 0.22999 D92 -2.91000 0.00000 0.00000 0.00003 0.00003 -2.90998 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.144079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701342 2.596191 2 9 0 -3.549685 -0.999782 1.766541 3 9 0 -6.991867 -0.956864 -1.398956 4 8 0 -0.814833 0.236464 -1.265660 5 7 0 -2.119170 2.019128 0.700663 6 7 0 1.555767 -1.052694 0.249865 7 7 0 -1.848919 2.725755 -0.421614 8 7 0 -3.658743 3.572153 0.623488 9 7 0 8.633138 0.990358 -1.670458 10 6 0 -1.514147 -0.222376 -0.134594 11 6 0 -0.878720 -1.580863 0.288818 12 6 0 -1.367168 0.817516 1.004008 13 6 0 -2.998763 -0.433026 -0.467690 14 6 0 -0.818953 -2.561869 -0.886558 15 6 0 0.489496 -1.408411 0.897815 16 6 0 -3.943044 -0.806071 0.487351 17 6 0 -3.470916 -0.247515 -1.767019 18 6 0 2.659020 -0.984280 1.074837 19 6 0 -5.286140 -0.988383 0.208179 20 6 0 -4.810076 -0.419819 -2.100269 21 6 0 -3.203762 2.529766 1.300507 22 6 0 2.417582 -1.300399 2.383232 23 6 0 -5.695402 -0.787349 -1.100636 24 6 0 3.954068 -0.573986 0.498439 25 6 0 -2.799253 3.644582 -0.421997 26 6 0 5.152261 -0.726619 1.207327 27 6 0 3.990490 -0.016968 -0.785769 28 6 0 6.357689 -0.323910 0.655569 29 6 0 5.190521 0.387243 -1.349097 30 6 0 6.379740 0.236144 -0.627236 31 6 0 7.625937 0.652973 -1.204302 32 1 0 -1.530213 -1.997643 1.061675 33 1 0 -0.313015 1.081600 1.107494 34 1 0 -1.735183 0.429384 1.952602 35 1 0 -0.160323 -2.178885 -1.666821 36 1 0 -1.815106 -2.714655 -1.308496 37 1 0 -0.436403 -3.527086 -0.546689 38 1 0 -1.012709 1.183271 -1.366121 39 1 0 -2.758110 0.033285 -2.532458 40 1 0 -5.983043 -1.274826 0.985324 41 1 0 -5.163982 -0.273376 -3.113404 42 1 0 -3.613108 2.120656 2.212739 43 1 0 3.102498 -1.307225 3.218094 44 1 0 -2.866883 4.390546 -1.200617 45 1 0 5.152779 -1.174292 2.194855 46 1 0 3.064200 0.097205 -1.336075 47 1 0 7.280701 -0.446880 1.210458 48 1 0 5.210173 0.820183 -2.342764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599904 4.266376 6.292658 0.000000 5 N 5.073742 3.506606 6.083429 2.957298 0.000000 6 N 2.560114 5.326232 8.705736 3.094914 4.810870 7 N 5.960654 4.643302 6.400531 2.824591 1.353463 8 N 7.159239 4.713921 5.975951 4.773209 2.188179 9 N 9.348037 12.813852 15.748212 9.486642 11.058603 10 C 3.851070 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107310 6.372482 2.392313 3.829917 12 C 3.663069 2.940648 6.368665 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855134 14 C 3.920866 4.115331 6.398707 2.823899 5.019499 15 C 1.745048 4.151704 7.838995 3.014551 4.311848 16 C 5.234239 1.352251 3.588345 3.734384 3.369535 17 C 6.251303 3.613608 3.610504 2.745974 3.613080 18 C 2.534346 6.247136 9.962932 4.363003 5.656108 19 C 6.542567 2.333216 2.343797 4.864672 4.395152 20 C 7.400015 4.108183 2.353820 4.133914 4.586356 21 C 5.942870 3.576948 5.813212 4.189443 1.340487 22 C 1.715562 6.006576 10.146955 5.111249 5.867914 23 C 7.497679 3.587469 1.341101 4.989527 4.889829 24 C 3.981616 7.622053 11.115763 5.148912 6.606765 25 C 7.097837 5.188734 6.301251 4.032984 2.089253 26 C 4.705642 8.724174 12.422785 6.530652 7.789066 27 C 4.968934 8.020876 11.039546 4.835872 6.609320 28 C 6.079628 9.992354 13.521552 7.446490 8.794828 29 C 6.287196 9.382017 12.256414 6.007826 7.765059 30 C 6.759444 10.288400 13.446884 7.222844 8.784863 31 C 8.190482 11.681269 14.707469 8.451263 10.023092 32 H 2.775280 2.360261 6.080098 3.304466 4.075739 33 H 3.334543 3.904168 7.419211 2.568645 2.075251 34 H 3.346045 2.317229 6.386497 3.352831 2.059631 35 H 4.387959 4.966492 6.945148 2.534408 5.202439 36 H 4.787582 3.924972 5.467803 3.116325 5.151492 37 H 3.827536 4.629344 7.092708 3.850252 5.928582 38 H 5.212935 4.584271 6.350716 0.972466 2.488877 39 H 6.458440 4.491682 4.493320 2.328601 3.847711 40 H 6.948980 2.570443 2.608375 5.836207 5.085340 41 H 8.352833 5.191097 2.597624 4.752809 5.391991 42 H 5.822937 3.152815 5.825074 4.845594 2.128035 43 H 2.452448 6.815649 11.105679 6.150814 6.683405 44 H 8.043893 6.190790 6.756451 4.633739 3.130106 45 H 4.439306 8.714746 12.667091 7.041150 8.081570 46 H 4.898182 7.387360 10.111355 3.882170 5.891469 47 H 6.780268 10.858739 14.518104 8.493280 9.731324 48 H 7.108243 9.845496 12.366829 6.148299 8.026156 6 7 8 9 10 6 N 0.000000 7 N 5.130248 0.000000 8 N 6.979965 2.254793 0.000000 9 N 7.612548 10.697885 12.767857 0.000000 10 C 3.203375 2.980927 4.424073 10.334263 0.000000 11 C 2.491427 4.471349 5.864649 10.046162 1.558375 12 C 3.551052 2.430197 3.603350 10.353201 1.548997 13 C 4.652162 3.361869 4.203297 11.780229 1.536037 14 C 3.034529 5.407030 6.926100 10.127924 2.553815 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509459 4.205398 4.389556 12.885792 2.574307 17 C 5.475736 3.644355 4.509952 12.167571 2.548410 18 C 1.379284 6.027042 7.802494 6.864833 4.411183 19 C 6.842336 5.099603 4.859978 14.184181 3.864220 20 C 6.815250 4.634757 4.967923 13.523807 3.842657 21 C 6.049049 2.199935 1.323606 12.300757 3.533921 22 C 2.314160 6.502316 7.984997 7.766152 4.791667 23 C 7.380631 5.253418 5.111344 14.449637 4.328432 24 C 2.458210 6.738653 8.669544 5.389340 5.515952 25 C 6.440652 1.321884 1.355363 11.802674 4.085029 26 C 3.736018 7.974263 9.821105 4.831786 6.818799 27 C 2.841328 6.461721 8.566129 4.832345 5.546824 28 C 4.873826 8.820952 10.747523 3.509326 7.912046 29 C 4.223924 7.475465 9.609590 3.509791 6.840996 30 C 5.069628 8.599492 10.651967 2.595179 7.922524 31 C 6.470770 9.730463 11.798577 1.159993 9.244006 32 H 3.327948 4.961069 5.978735 10.940128 2.140769 33 H 2.963627 2.720371 4.198930 9.367977 2.164683 34 H 3.990767 3.305019 3.917093 10.997424 2.197734 35 H 2.808373 5.334547 7.110478 9.347143 2.829928 36 H 4.068586 5.512328 6.830484 11.091616 2.771295 37 H 3.275036 6.411620 7.883653 10.194447 3.500352 38 H 3.769353 1.992636 4.082499 9.652575 1.934927 39 H 5.246923 3.540011 4.826460 11.463837 2.713403 40 H 7.577856 5.922424 5.387625 15.027208 4.725769 41 H 7.554730 5.218253 5.569399 13.929811 4.711392 42 H 6.374974 3.227742 2.152822 12.896795 3.924972 43 H 3.356717 7.350438 8.732393 7.730770 5.807824 44 H 7.161885 2.101101 2.150388 12.001355 4.923957 45 H 4.090998 8.430899 10.131182 5.633760 7.126035 46 H 2.472417 5.646614 7.817487 5.650010 4.744149 47 H 5.836491 9.802002 11.669130 3.492050 8.899940 48 H 4.856344 7.559947 9.748316 3.492513 7.153980 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838019 4.492071 17 C 3.567039 3.638495 1.394848 3.628271 4.912625 18 C 3.672783 4.411539 5.890142 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861076 5.831808 20 C 4.744610 4.798036 2.438513 4.689407 6.168573 21 C 4.829763 2.528396 3.456398 6.032853 5.414015 22 C 3.915461 4.551061 6.181980 4.770534 2.436318 23 C 5.075498 5.073335 2.792495 5.193698 6.529356 24 C 4.941010 5.523353 7.021049 5.352721 3.585948 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160043 6.702884 8.326528 6.588468 4.722502 27 C 5.225869 5.710007 7.008847 5.442190 4.126443 28 C 7.353914 7.816501 9.424267 7.674035 5.972480 29 C 6.587252 6.980368 8.277324 6.710066 5.511137 30 C 7.538296 7.938107 9.403699 7.727698 6.302803 31 C 8.919003 9.261730 10.705430 9.041700 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184146 2.624527 34 H 2.746416 1.088995 2.863250 4.224678 3.072339 35 H 2.167545 4.191447 3.541564 1.090542 2.755586 36 H 2.171109 4.245534 2.704408 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424238 2.713670 3.780687 3.754843 39 H 3.754621 3.880248 2.130405 3.633750 4.938846 40 H 5.160707 5.067992 3.424296 5.641652 6.474508 41 H 5.625666 5.706043 3.422494 5.392154 7.024244 42 H 4.987945 2.864166 3.752787 6.272079 5.569084 43 H 4.950316 5.421681 7.181547 5.813784 3.495957 44 H 6.467530 4.458257 4.880720 7.254566 7.021154 45 H 6.338553 6.920631 8.607337 6.861637 4.845961 46 H 4.582882 5.062792 6.147743 4.727750 3.726426 47 H 8.289240 8.742252 10.415554 8.629894 6.866059 48 H 7.054422 7.379859 8.513111 7.064643 6.144330 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796697 0.000000 19 C 1.383865 2.783044 7.992288 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512203 4.146611 6.838981 4.231649 4.779705 22 C 6.655545 7.280629 1.367524 8.010964 8.550804 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900529 7.769767 1.475712 9.254049 9.142608 25 C 4.684387 4.172366 7.311608 5.295856 4.835221 26 C 9.124103 9.134302 2.510019 10.489378 10.501547 27 C 8.073691 7.529183 2.484021 9.380163 8.907310 28 C 10.313383 10.123056 3.780480 11.671351 11.503166 29 C 9.392473 8.694716 3.763646 10.680725 10.061191 30 C 10.434959 9.928165 4.269689 11.759683 11.305401 31 C 11.782691 11.147541 5.704852 13.092398 12.514314 32 H 2.751626 3.851077 4.310075 3.981715 4.821300 33 H 4.138235 4.472328 3.619657 5.461279 5.724296 34 H 2.923689 4.160114 4.698717 4.202662 5.157701 35 H 4.564433 3.834091 4.110044 5.586315 4.990230 36 H 3.375778 3.006448 5.356517 4.162739 3.855260 37 H 4.557377 4.631745 4.321672 5.525829 5.585494 38 H 3.997462 2.872395 4.913058 5.045465 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647408 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413437 4.633242 7.090489 4.059978 5.146726 43 H 7.572831 8.317699 2.212356 8.917987 9.575036 44 H 5.568859 4.711399 8.037540 6.063859 5.265452 45 H 9.262028 9.535381 2.740325 10.627910 10.875468 46 H 7.296729 6.558375 2.673252 8.561039 7.928148 47 H 11.252749 11.158065 4.654797 12.618371 12.535891 48 H 9.717800 8.765431 4.630817 10.952206 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793434 8.844267 0.000000 24 C 7.842902 2.537895 9.783396 0.000000 25 C 2.091282 7.716055 5.337625 8.015663 0.000000 26 C 8.968604 3.031575 11.090635 1.400531 9.218930 27 C 7.911743 3.763483 9.721581 1.400280 7.722687 28 C 9.999038 4.411666 12.189177 2.421699 10.037911 29 C 9.059514 4.946474 10.951928 2.422017 8.677918 30 C 10.040937 5.207934 12.127683 2.794162 9.793543 31 C 11.272923 6.619141 13.399378 4.229347 10.874112 32 H 4.832726 4.221107 4.846566 5.693976 5.970464 33 H 3.238960 3.841560 6.110556 4.617348 3.884533 34 H 2.644533 4.519187 5.146458 5.957258 4.136237 35 H 6.343418 4.880601 5.735332 4.918563 6.513548 36 H 6.019901 5.791772 4.337558 6.413333 6.495715 37 H 6.910562 4.657016 5.955677 5.393452 7.551915 38 H 3.704682 5.656250 5.087381 5.588685 3.184519 39 H 4.595937 7.261577 3.369160 7.389752 4.182965 40 H 4.722146 8.516178 2.161388 9.973685 6.026412 41 H 5.584146 9.420610 2.144251 9.811963 5.309050 42 H 1.080325 6.935554 4.875540 8.213529 3.150641 43 H 7.626832 1.079885 9.814517 2.942675 8.520641 44 H 3.135540 8.553152 5.900942 8.605739 1.080410 45 H 9.184317 2.744576 11.344295 2.162199 9.659413 46 H 7.221929 4.025501 8.807298 2.146580 6.913718 47 H 10.899198 5.074823 13.184701 3.404353 11.000475 48 H 9.326865 5.884767 11.093179 3.404988 8.707323 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803836 6.149332 8.073742 7.527800 8.391042 33 H 5.757505 4.828194 6.832129 6.066785 6.965418 34 H 7.023438 6.362487 8.230695 7.672573 8.517329 35 H 6.212356 4.762289 7.163722 5.942853 7.048796 36 H 7.669802 6.423061 8.738867 7.661738 8.736523 37 H 6.492485 5.654686 7.606935 6.901312 7.786411 38 H 6.948178 5.177778 7.789839 6.254119 7.489412 39 H 8.782791 6.971158 9.663793 8.044027 9.336558 40 H 11.151001 10.207367 12.381706 11.535186 12.558733 41 H 11.193705 9.449233 12.122567 10.524492 11.819398 42 H 9.270897 8.448384 10.383519 9.653770 10.558117 43 H 2.929474 4.299327 4.257900 5.300028 5.282885 44 H 9.812760 8.162221 10.524460 8.998347 10.153219 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279799 3.311405 0.000000 34 H 9.881630 2.593497 1.778245 0.000000 35 H 8.298144 3.058454 4.283795 4.731118 0.000000 36 H 10.024224 2.492585 4.743926 4.530577 1.775881 37 H 9.105310 2.474359 4.898115 4.856639 1.774419 38 H 8.656419 4.034876 2.572679 3.479114 3.481534 39 H 10.486965 4.306994 4.508514 4.617254 3.520159 40 H 13.918161 4.511761 6.141407 4.678063 6.461831 41 H 12.964753 5.797298 6.571440 6.157512 5.546185 42 H 11.838344 4.756447 3.632054 2.540604 6.742311 43 H 6.622799 5.156436 4.671921 5.293434 5.938703 44 H 11.138615 6.907504 4.774803 5.187903 7.120410 45 H 4.583631 6.828205 6.012180 7.076333 6.644608 46 H 4.597357 5.589832 4.283181 5.827505 3.960749 47 H 2.675804 8.947582 7.746701 9.088718 8.163788 48 H 2.675812 8.059972 6.517532 8.175627 6.188178 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152541 4.691465 2.393581 0.000000 40 H 4.970554 6.179397 6.022936 4.948347 0.000000 41 H 4.520233 6.286864 4.733697 2.493945 4.298062 42 H 6.245969 7.042931 4.522058 5.254049 4.318847 43 H 6.830352 5.623628 6.644737 8.319407 9.355927 44 H 7.183436 8.308054 3.708365 4.557560 6.825337 45 H 7.949692 6.655123 7.500126 9.294509 11.201768 46 H 5.631602 5.100279 4.219197 5.944300 9.440549 47 H 9.706784 8.492876 8.836108 10.724631 13.291467 48 H 7.932171 7.349045 6.309510 8.009290 11.863950 41 42 43 44 45 41 H 0.000000 42 H 6.041887 0.000000 43 H 10.463814 7.606607 0.000000 44 H 5.539638 4.166563 9.360722 0.000000 45 H 11.637218 9.364709 2.295287 10.334971 0.000000 46 H 8.426103 7.827826 4.765957 7.323173 4.294920 47 H 13.175585 11.237076 4.714677 11.497280 2.454836 48 H 10.460060 10.014695 6.315957 8.904540 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627182 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295575223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874406341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000519 -0.000003485 -0.000002312 2 9 0.000000402 -0.000002265 -0.000000337 3 9 -0.000000342 0.000002013 0.000000456 4 8 -0.000000328 0.000001669 0.000000615 5 7 0.000000105 -0.000000933 0.000003286 6 7 -0.000000125 -0.000000464 -0.000001528 7 7 0.000000095 0.000000577 0.000003943 8 7 0.000000328 -0.000000891 0.000005655 9 7 -0.000000548 0.000001856 -0.000000470 10 6 0.000000013 0.000000149 0.000000216 11 6 0.000000020 -0.000000310 -0.000001758 12 6 0.000000321 -0.000001414 0.000001456 13 6 -0.000000071 0.000000693 0.000000224 14 6 -0.000000254 0.000001132 -0.000003099 15 6 0.000000383 -0.000001192 -0.000001943 16 6 0.000000117 -0.000000560 -0.000000024 17 6 -0.000000427 0.000002423 0.000000550 18 6 0.000000152 -0.000001486 -0.000001867 19 6 -0.000000070 -0.000000160 -0.000000071 20 6 -0.000000506 0.000002858 0.000000680 21 6 0.000000326 -0.000001493 0.000004229 22 6 0.000000549 -0.000003288 -0.000002060 23 6 -0.000000208 0.000001563 0.000000464 24 6 0.000000193 -0.000000816 -0.000001518 25 6 -0.000000047 0.000000606 0.000005713 26 6 0.000000268 -0.000001733 -0.000002044 27 6 -0.000000217 0.000000879 -0.000000851 28 6 0.000000035 -0.000001117 -0.000001610 29 6 -0.000000351 0.000001548 -0.000000606 30 6 -0.000000266 0.000000587 -0.000001003 31 6 0.000000219 0.000001503 -0.000000986 32 1 0.000000184 -0.000001394 -0.000002139 33 1 0.000000288 -0.000001466 0.000001614 34 1 0.000000449 -0.000002549 0.000001079 35 1 -0.000000447 0.000002166 -0.000002691 36 1 -0.000000376 0.000001733 -0.000003049 37 1 -0.000000213 0.000000698 -0.000004442 38 1 -0.000000259 0.000001820 0.000001913 39 1 -0.000000561 0.000003392 0.000000790 40 1 0.000000224 -0.000001170 -0.000000188 41 1 -0.000000714 0.000004224 0.000000945 42 1 0.000000562 -0.000002838 0.000003732 43 1 0.000000723 -0.000004355 -0.000002310 44 1 -0.000000137 0.000001615 0.000006567 45 1 0.000000472 -0.000003010 -0.000002581 46 1 -0.000000296 0.000001588 -0.000000480 47 1 0.000000307 -0.000001776 -0.000002114 48 1 -0.000000487 0.000002873 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000075 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= -3.27D-11 DEPred=-4.14D-12 R= 7.90D+00 Trust test= 7.90D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00191 0.00316 0.00351 0.00553 0.00597 Eigenvalues --- 0.00872 0.00934 0.01211 0.01437 0.01505 Eigenvalues --- 0.01724 0.01869 0.01953 0.02097 0.02101 Eigenvalues --- 0.02147 0.02162 0.02172 0.02197 0.02206 Eigenvalues --- 0.02213 0.02215 0.02225 0.02242 0.02256 Eigenvalues --- 0.02267 0.02281 0.02289 0.02322 0.02478 Eigenvalues --- 0.02517 0.02696 0.02876 0.03207 0.03939 Eigenvalues --- 0.04953 0.05203 0.05269 0.05562 0.05612 Eigenvalues --- 0.05693 0.06000 0.06423 0.06523 0.06976 Eigenvalues --- 0.07667 0.08323 0.08510 0.09313 0.12334 Eigenvalues --- 0.14548 0.15292 0.15626 0.15919 0.15980 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16030 0.16092 0.16146 0.16441 0.17083 Eigenvalues --- 0.17653 0.19615 0.20003 0.21978 0.22194 Eigenvalues --- 0.22831 0.22939 0.23331 0.23929 0.24064 Eigenvalues --- 0.24290 0.24742 0.24837 0.25006 0.25173 Eigenvalues --- 0.25422 0.25851 0.26186 0.26665 0.27368 Eigenvalues --- 0.28584 0.29197 0.29798 0.30562 0.32043 Eigenvalues --- 0.32504 0.32722 0.33724 0.34515 0.34527 Eigenvalues --- 0.34608 0.34653 0.34795 0.34958 0.35058 Eigenvalues --- 0.35428 0.35489 0.35557 0.35582 0.35654 Eigenvalues --- 0.35734 0.35818 0.36035 0.36071 0.36226 Eigenvalues --- 0.36531 0.40541 0.41439 0.42080 0.42616 Eigenvalues --- 0.42984 0.43581 0.44274 0.45839 0.46349 Eigenvalues --- 0.46619 0.46845 0.47533 0.47781 0.47908 Eigenvalues --- 0.48010 0.49140 0.50037 0.50204 0.52090 Eigenvalues --- 0.52467 0.53593 0.55122 0.56451 0.61287 Eigenvalues --- 0.64708 0.65503 1.28994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.41422963D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14236 0.85764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A27 2.14467 0.00000 -0.00000 0.00000 -0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 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2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.855251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701338 2.596190 2 9 0 -3.549686 -0.999791 1.766537 3 9 0 -6.991866 -0.956862 -1.398963 4 8 0 -0.814833 0.236471 -1.265656 5 7 0 -2.119175 2.019126 0.700671 6 7 0 1.555768 -1.052694 0.249864 7 7 0 -1.848923 2.725757 -0.421603 8 7 0 -3.658748 3.572150 0.623500 9 7 0 8.633141 0.990346 -1.670464 10 6 0 -1.514147 -0.222374 -0.134592 11 6 0 -0.878719 -1.580862 0.288816 12 6 0 -1.367172 0.817514 1.004013 13 6 0 -2.998763 -0.433025 -0.467691 14 6 0 -0.818951 -2.561864 -0.886563 15 6 0 0.489497 -1.408410 0.897814 16 6 0 -3.943044 -0.806075 0.487347 17 6 0 -3.470916 -0.247508 -1.767020 18 6 0 2.659020 -0.984278 1.074836 19 6 0 -5.286140 -0.988387 0.208174 20 6 0 -4.810075 -0.419811 -2.100271 21 6 0 -3.203768 2.529762 1.300516 22 6 0 2.417581 -1.300396 2.383232 23 6 0 -5.695401 -0.787347 -1.100640 24 6 0 3.954069 -0.573987 0.498437 25 6 0 -2.799257 3.644583 -0.421983 26 6 0 5.152260 -0.726594 1.207337 27 6 0 3.990496 -0.016997 -0.785782 28 6 0 6.357688 -0.323888 0.655578 29 6 0 5.190527 0.387211 -1.349111 30 6 0 6.379743 0.236138 -0.627240 31 6 0 7.625940 0.652963 -1.204307 32 1 0 -1.530211 -1.997645 1.061672 33 1 0 -0.313019 1.081599 1.107501 34 1 0 -1.735188 0.429379 1.952605 35 1 0 -0.160322 -2.178877 -1.666826 36 1 0 -1.815104 -2.714650 -1.308501 37 1 0 -0.436400 -3.527082 -0.546697 38 1 0 -1.012709 1.183278 -1.366114 39 1 0 -2.758108 0.033298 -2.532456 40 1 0 -5.983043 -1.274835 0.985316 41 1 0 -5.163980 -0.273363 -3.113406 42 1 0 -3.613114 2.120648 2.212746 43 1 0 3.102497 -1.307222 3.218095 44 1 0 -2.866887 4.390551 -1.200601 45 1 0 5.152775 -1.174242 2.194876 46 1 0 3.064208 0.097157 -1.336097 47 1 0 7.280697 -0.446837 1.210476 48 1 0 5.210182 0.820128 -2.342789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073737 3.506608 6.083427 2.957298 0.000000 6 N 2.560114 5.326234 8.705737 3.094915 4.810874 7 N 5.960648 4.643304 6.400529 2.824591 1.353463 8 N 7.159234 4.713924 5.975950 4.773209 2.188179 9 N 9.348038 12.813857 15.748212 9.486644 11.058615 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107310 6.372483 2.392313 3.829917 12 C 3.663064 2.940648 6.368664 2.407092 1.449619 13 C 5.014797 2.369919 4.133587 2.419612 2.855134 14 C 3.920869 4.115329 6.398708 2.823899 5.019499 15 C 1.745048 4.151704 7.838996 3.014550 4.311848 16 C 5.234238 1.352251 3.588345 3.734384 3.369535 17 C 6.251302 3.613608 3.610504 2.745974 3.613078 18 C 2.534346 6.247138 9.962933 4.363003 5.656110 19 C 6.542567 2.333216 2.343797 4.864672 4.395152 20 C 7.400015 4.108183 2.353820 4.133914 4.586353 21 C 5.942865 3.576951 5.813211 4.189443 1.340487 22 C 1.715562 6.006576 10.146956 5.111247 5.867912 23 C 7.497679 3.587469 1.341101 4.989527 4.889827 24 C 3.981616 7.622056 11.115764 5.148912 6.606771 25 C 7.097831 5.188736 6.301250 4.032983 2.089253 26 C 4.705642 8.724174 12.422786 6.530650 7.789059 27 C 4.968935 8.020883 11.039547 4.835878 6.609343 28 C 6.079628 9.992354 13.521552 7.446489 8.794825 29 C 6.287198 9.382024 12.256415 6.007832 7.765082 30 C 6.759445 10.288404 13.446885 7.222845 8.784873 31 C 8.190483 11.681273 14.707470 8.451265 10.023103 32 H 2.775281 2.360260 6.080101 3.304466 4.075739 33 H 3.334537 3.904168 7.419210 2.568645 2.075251 34 H 3.346042 2.317230 6.386496 3.352831 2.059631 35 H 4.387961 4.966489 6.945147 2.534409 5.202439 36 H 4.787584 3.924969 5.467803 3.116327 5.151492 37 H 3.827541 4.629342 7.092709 3.850252 5.928582 38 H 5.212930 4.584272 6.350716 0.972466 2.488877 39 H 6.458439 4.491683 4.493320 2.328600 3.847709 40 H 6.948980 2.570443 2.608375 5.836207 5.085340 41 H 8.352833 5.191097 2.597624 4.752809 5.391988 42 H 5.822933 3.152819 5.825072 4.845594 2.128035 43 H 2.452448 6.815649 11.105680 6.150812 6.683402 44 H 8.043887 6.190793 6.756450 4.633739 3.130106 45 H 4.439306 8.714743 12.667092 7.041146 8.081553 46 H 4.898184 7.387370 10.111356 3.882181 5.891506 47 H 6.780267 10.858737 14.518104 8.493277 9.731313 48 H 7.108245 9.845505 12.366830 6.148307 8.026189 6 7 8 9 10 6 N 0.000000 7 N 5.130252 0.000000 8 N 6.979969 2.254793 0.000000 9 N 7.612548 10.697896 12.767871 0.000000 10 C 3.203377 2.980927 4.424074 10.334266 0.000000 11 C 2.491427 4.471349 5.864649 10.046162 1.558375 12 C 3.551056 2.430197 3.603350 10.353211 1.548997 13 C 4.652164 3.361868 4.203297 11.780231 1.536037 14 C 3.034527 5.407030 6.926101 10.127920 2.553815 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509461 4.205398 4.389558 12.885795 2.574307 17 C 5.475737 3.644353 4.509950 12.167572 2.548410 18 C 1.379284 6.027043 7.802496 6.864833 4.411184 19 C 6.842338 5.099603 4.859979 14.184183 3.864220 20 C 6.815251 4.634754 4.967921 13.523807 3.842657 21 C 6.049053 2.199935 1.323606 12.300770 3.533922 22 C 2.314160 6.502312 7.984995 7.766153 4.791666 23 C 7.380632 5.253417 5.111343 14.449637 4.328432 24 C 2.458210 6.738657 8.669549 5.389340 5.515954 25 C 6.440655 1.321884 1.355362 11.802687 4.085029 26 C 3.736020 7.974254 9.821096 4.831787 6.818797 27 C 2.841325 6.461744 8.566154 4.832345 5.546830 28 C 4.873827 8.820947 10.747517 3.509326 7.912045 29 C 4.223922 7.475489 9.609616 3.509791 6.841002 30 C 5.069628 8.599502 10.651978 2.595179 7.922527 31 C 6.470770 9.730474 11.798590 1.159993 9.244009 32 H 3.327948 4.961069 5.978736 10.940128 2.140769 33 H 2.963632 2.720371 4.198929 9.367988 2.164683 34 H 3.990772 3.305019 3.917093 10.997435 2.197734 35 H 2.808372 5.334547 7.110478 9.347138 2.829927 36 H 4.068585 5.512329 6.830484 11.091611 2.771295 37 H 3.275033 6.411620 7.883653 10.194439 3.500352 38 H 3.769354 1.992636 4.082499 9.652579 1.934927 39 H 5.246924 3.540008 4.826457 11.463836 2.713403 40 H 7.577857 5.922424 5.387626 15.027211 4.725769 41 H 7.554731 5.218250 5.569395 13.929810 4.711392 42 H 6.374979 3.227743 2.152822 12.896809 3.924972 43 H 3.356717 7.350434 8.732389 7.730773 5.807823 44 H 7.161888 2.101101 2.150388 12.001368 4.923957 45 H 4.091002 8.430879 10.131160 5.633759 7.126032 46 H 2.472412 5.646653 7.817528 5.650009 4.744160 47 H 5.836493 9.801989 11.669116 3.492050 8.899937 48 H 4.856341 7.559983 9.748355 3.492513 7.153989 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838018 4.492071 17 C 3.567040 3.638493 1.394848 3.628273 4.912626 18 C 3.672783 4.411541 5.890142 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861075 5.831809 20 C 4.744612 4.798035 2.438513 4.689408 6.168574 21 C 4.829763 2.528396 3.456398 6.032853 5.414016 22 C 3.915461 4.551060 6.181980 4.770535 2.436318 23 C 5.075498 5.073334 2.792495 5.193698 6.529356 24 C 4.941010 5.523358 7.021050 5.352720 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160045 6.702880 8.326528 6.588475 4.722503 27 C 5.225867 5.710025 7.008851 5.442177 4.126442 28 C 7.353916 7.816499 9.424267 7.674040 5.972481 29 C 6.587250 6.980385 8.277328 6.710054 5.511136 30 C 7.538296 7.938115 9.403701 7.727694 6.302803 31 C 8.919003 9.261739 10.705432 9.041696 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184147 2.624528 34 H 2.746416 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191447 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780688 3.754841 39 H 3.754623 3.880247 2.130405 3.633753 4.938847 40 H 5.160706 5.067992 3.424296 5.641650 6.474509 41 H 5.625667 5.706042 3.422494 5.392156 7.024245 42 H 4.987945 2.864166 3.752788 6.272080 5.569085 43 H 4.950316 5.421678 7.181546 5.813785 3.495957 44 H 6.467530 4.458257 4.880720 7.254566 7.021154 45 H 6.338558 6.920618 8.607336 6.861652 4.845964 46 H 4.582877 5.062821 6.147750 4.727727 3.726423 47 H 8.289242 8.742245 10.415552 8.629903 6.866060 48 H 7.054418 7.379883 8.513117 7.064624 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796697 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512204 4.146609 6.838983 4.231650 4.779703 22 C 6.655545 7.280629 1.367524 8.010964 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769767 1.475712 9.254050 9.142608 25 C 4.684388 4.172364 7.311609 5.295857 4.835219 26 C 9.124103 9.134302 2.510020 10.489378 10.501548 27 C 8.073696 7.529185 2.484021 9.380166 8.907311 28 C 10.313383 10.123056 3.780480 11.671352 11.503166 29 C 9.392478 8.694717 3.763646 10.680729 10.061191 30 C 10.434962 9.928166 4.269690 11.759685 11.305402 31 C 11.782694 11.147542 5.704853 13.092400 12.514314 32 H 2.751627 3.851079 4.310075 3.981716 4.821302 33 H 4.138235 4.472327 3.619659 5.461279 5.724295 34 H 2.923689 4.160112 4.698720 4.202661 5.157699 35 H 4.564431 3.834091 4.110045 5.586313 4.990230 36 H 3.375775 3.006450 5.356517 4.162737 3.855261 37 H 4.557376 4.631747 4.321672 5.525829 5.585496 38 H 3.997463 2.872395 4.913057 5.045466 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413438 4.633240 7.090492 4.059978 5.146724 43 H 7.572831 8.317698 2.212356 8.917988 9.575036 44 H 5.568860 4.711398 8.037540 6.063860 5.265450 45 H 9.262026 9.535381 2.740326 10.627910 10.875469 46 H 7.296736 6.558378 2.673252 8.561045 7.928149 47 H 11.252748 11.158064 4.654797 12.618371 12.535890 48 H 9.717806 8.765433 4.630817 10.952211 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793433 8.844267 0.000000 24 C 7.842908 2.537896 9.783396 0.000000 25 C 2.091282 7.716052 5.337624 8.015667 0.000000 26 C 8.968596 3.031574 11.090635 1.400531 9.218920 27 C 7.911767 3.763485 9.721583 1.400280 7.722711 28 C 9.999034 4.411666 12.189177 2.421699 10.037905 29 C 9.059539 4.946476 10.951930 2.422017 8.677943 30 C 10.040947 5.207936 12.127684 2.794162 9.793553 31 C 11.272936 6.619142 13.399379 4.229348 10.874123 32 H 4.832727 4.221107 4.846568 5.693976 5.970465 33 H 3.238959 3.841558 6.110555 4.617354 3.884533 34 H 2.644533 4.519187 5.146457 5.957264 4.136237 35 H 6.343419 4.880602 5.735331 4.918562 6.513548 36 H 6.019901 5.791773 4.337558 6.413332 6.495716 37 H 6.910563 4.657018 5.955678 5.393449 7.551916 38 H 3.704682 5.656246 5.087381 5.588686 3.184519 39 H 4.595935 7.261576 3.369160 7.389752 4.182962 40 H 4.722147 8.516179 2.161388 9.973687 6.026414 41 H 5.584143 9.420610 2.144251 9.811963 5.309047 42 H 1.080325 6.935553 4.875539 8.213536 3.150641 43 H 7.626829 1.079885 9.814517 2.942676 8.520636 44 H 3.135540 8.553148 5.900941 8.605743 1.080410 45 H 9.184298 2.744572 11.344295 2.162199 9.659392 46 H 7.221967 4.025505 8.807300 2.146580 6.913759 47 H 10.899186 5.074822 13.184701 3.404353 11.000460 48 H 9.326900 5.884769 11.093181 3.404988 8.707362 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803837 6.149330 8.073743 7.527798 8.391041 33 H 5.757499 4.828217 6.832127 6.066807 6.965428 34 H 7.023434 6.362505 8.230694 7.672590 8.517337 35 H 6.212364 4.762274 7.163728 5.942839 7.048793 36 H 7.669809 6.423049 8.738871 7.661727 8.736520 37 H 6.492494 5.654667 7.606940 6.901294 7.786405 38 H 6.948172 5.177789 7.789835 6.254131 7.489415 39 H 8.782791 6.971159 9.663792 8.044027 9.336558 40 H 11.151001 10.207371 12.381707 11.535191 12.558736 41 H 11.193706 9.449232 12.122567 10.524492 11.819397 42 H 9.270890 8.448407 10.383517 9.653794 10.558129 43 H 2.929471 4.299332 4.257899 5.300032 5.282887 44 H 9.812749 8.162246 10.524453 8.998373 10.153229 45 H 1.084261 3.402121 2.131750 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279810 3.311404 0.000000 34 H 9.881639 2.593496 1.778245 0.000000 35 H 8.298139 3.058454 4.283797 4.731118 0.000000 36 H 10.024220 2.492585 4.743926 4.530576 1.775881 37 H 9.105303 2.474359 4.898115 4.856639 1.774419 38 H 8.656423 4.034876 2.572679 3.479114 3.481534 39 H 10.486964 4.306996 4.508513 4.617252 3.520160 40 H 13.918163 4.511762 6.141407 4.678062 6.461829 41 H 12.964752 5.797301 6.571439 6.157510 5.546186 42 H 11.838357 4.756447 3.632054 2.540605 6.742312 43 H 6.622802 5.156435 4.671918 5.293433 5.938705 44 H 11.138626 6.907505 4.774803 5.187903 7.120410 45 H 4.583631 6.828209 6.012163 7.076321 6.644624 46 H 4.597356 5.589828 4.283219 5.827532 3.960721 47 H 2.675805 8.947584 7.746692 9.088712 8.163798 48 H 2.675812 8.059969 6.517562 8.175650 6.188156 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815710 0.000000 39 H 3.152545 4.691468 2.393581 0.000000 40 H 4.970552 6.179396 6.022937 4.948347 0.000000 41 H 4.520236 6.286867 4.733697 2.493945 4.298062 42 H 6.245969 7.042932 4.522058 5.254047 4.318848 43 H 6.830353 5.623631 6.644732 8.319406 9.355927 44 H 7.183437 8.308054 3.708365 4.557557 6.825339 45 H 7.949707 6.655144 7.500115 9.294509 11.201767 46 H 5.631581 5.100246 4.219219 5.944302 9.440555 47 H 9.706792 8.492888 8.836100 10.724630 13.291466 48 H 7.932153 7.349018 6.309528 8.009291 11.863956 41 42 43 44 45 41 H 0.000000 42 H 6.041885 0.000000 43 H 10.463814 7.606605 0.000000 44 H 5.539635 4.166563 9.360717 0.000000 45 H 11.637219 9.364691 2.295278 10.334949 0.000000 46 H 8.426102 7.827863 4.765964 7.323215 4.294920 47 H 13.175585 11.237066 4.714674 11.497264 2.454835 48 H 10.460059 10.014730 6.315962 8.904581 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293996988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872828170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000566 -0.000003482 -0.000002305 2 9 0.000000386 -0.000002259 -0.000000393 3 9 -0.000000336 0.000002005 0.000000467 4 8 -0.000000273 0.000001662 0.000000624 5 7 0.000000247 -0.000000903 0.000003186 6 7 0.000000119 -0.000000378 -0.000001648 7 7 -0.000000013 0.000000543 0.000004209 8 7 0.000000211 -0.000000706 0.000005628 9 7 -0.000000351 0.000001927 -0.000000558 10 6 -0.000000042 0.000000183 0.000000174 11 6 0.000000015 -0.000000369 -0.000001782 12 6 0.000000238 -0.000001259 0.000001533 13 6 -0.000000135 0.000000663 0.000000211 14 6 -0.000000264 0.000001147 -0.000003072 15 6 0.000000104 -0.000001264 -0.000001800 16 6 0.000000107 -0.000000568 -0.000000041 17 6 -0.000000374 0.000002392 0.000000632 18 6 0.000000268 -0.000001537 -0.000001744 19 6 0.000000064 -0.000000163 0.000000058 20 6 -0.000000483 0.000002873 0.000000660 21 6 0.000000452 -0.000001701 0.000004197 22 6 0.000000523 -0.000003230 -0.000002205 23 6 -0.000000291 0.000001576 0.000000368 24 6 0.000000066 -0.000000799 -0.000001566 25 6 0.000000005 0.000000587 0.000005572 26 6 0.000000237 -0.000001778 -0.000002040 27 6 -0.000000170 0.000000888 -0.000000790 28 6 0.000000164 -0.000001092 -0.000001744 29 6 -0.000000339 0.000001605 -0.000000571 30 6 -0.000000135 0.000000612 -0.000001024 31 6 -0.000000213 0.000001352 -0.000000791 32 1 0.000000189 -0.000001376 -0.000002166 33 1 0.000000288 -0.000001489 0.000001616 34 1 0.000000477 -0.000002561 0.000001074 35 1 -0.000000429 0.000002174 -0.000002723 36 1 -0.000000366 0.000001743 -0.000003042 37 1 -0.000000213 0.000000699 -0.000004430 38 1 -0.000000274 0.000001786 0.000001911 39 1 -0.000000587 0.000003380 0.000000786 40 1 0.000000191 -0.000001168 -0.000000193 41 1 -0.000000717 0.000004217 0.000000939 42 1 0.000000554 -0.000002857 0.000003755 43 1 0.000000698 -0.000004360 -0.000002324 44 1 -0.000000144 0.000001627 0.000006568 45 1 0.000000485 -0.000003072 -0.000002612 46 1 -0.000000285 0.000001650 -0.000000455 47 1 0.000000279 -0.000001837 -0.000002148 48 1 -0.000000501 0.000002921 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= -4.55D-12 DEPred=-2.86D-11 R= 1.59D-01 Trust test= 1.59D-01 RLast= 4.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00319 0.00364 0.00505 0.00602 Eigenvalues --- 0.00861 0.00940 0.01176 0.01425 0.01503 Eigenvalues --- 0.01724 0.01871 0.01953 0.02100 0.02101 Eigenvalues --- 0.02145 0.02159 0.02171 0.02196 0.02206 Eigenvalues --- 0.02213 0.02216 0.02224 0.02241 0.02253 Eigenvalues --- 0.02268 0.02279 0.02288 0.02321 0.02473 Eigenvalues --- 0.02515 0.02694 0.02860 0.03297 0.03934 Eigenvalues --- 0.04949 0.05192 0.05288 0.05555 0.05612 Eigenvalues --- 0.05695 0.06028 0.06415 0.06543 0.06931 Eigenvalues --- 0.07653 0.08360 0.08467 0.09317 0.12330 Eigenvalues --- 0.14617 0.15200 0.15548 0.15931 0.15982 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16029 0.16096 0.16153 0.16426 0.17082 Eigenvalues --- 0.17579 0.19550 0.20241 0.21973 0.22249 Eigenvalues --- 0.22828 0.23042 0.23360 0.23933 0.24117 Eigenvalues --- 0.24239 0.24759 0.24808 0.25027 0.25190 Eigenvalues --- 0.25434 0.25869 0.26180 0.26611 0.27413 Eigenvalues --- 0.28523 0.29239 0.29789 0.30515 0.32028 Eigenvalues --- 0.32543 0.32747 0.33829 0.34518 0.34527 Eigenvalues --- 0.34609 0.34642 0.34715 0.34927 0.35080 Eigenvalues --- 0.35440 0.35490 0.35553 0.35585 0.35658 Eigenvalues --- 0.35739 0.35810 0.36036 0.36065 0.36241 Eigenvalues --- 0.36460 0.40408 0.41429 0.42056 0.42603 Eigenvalues --- 0.42979 0.43553 0.44320 0.45865 0.46482 Eigenvalues --- 0.46567 0.46842 0.47508 0.47783 0.47923 Eigenvalues --- 0.48018 0.49138 0.50123 0.50400 0.51943 Eigenvalues --- 0.52449 0.53584 0.55177 0.56432 0.61196 Eigenvalues --- 0.64317 0.65393 1.28757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.48186239D-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: 0.88651 0.11349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 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0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.157928D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701339 2.596190 2 9 0 -3.549685 -0.999792 1.766538 3 9 0 -6.991866 -0.956862 -1.398960 4 8 0 -0.814833 0.236471 -1.265657 5 7 0 -2.119175 2.019126 0.700670 6 7 0 1.555769 -1.052693 0.249864 7 7 0 -1.848923 2.725757 -0.421605 8 7 0 -3.658750 3.572149 0.623497 9 7 0 8.633142 0.990345 -1.670463 10 6 0 -1.514147 -0.222374 -0.134593 11 6 0 -0.878719 -1.580861 0.288816 12 6 0 -1.367172 0.817515 1.004012 13 6 0 -2.998763 -0.433025 -0.467691 14 6 0 -0.818951 -2.561864 -0.886563 15 6 0 0.489497 -1.408410 0.897814 16 6 0 -3.943043 -0.806076 0.487348 17 6 0 -3.470916 -0.247507 -1.767019 18 6 0 2.659021 -0.984278 1.074836 19 6 0 -5.286139 -0.988388 0.208175 20 6 0 -4.810076 -0.419810 -2.100270 21 6 0 -3.203769 2.529761 1.300514 22 6 0 2.417582 -1.300396 2.383232 23 6 0 -5.695401 -0.787347 -1.100638 24 6 0 3.954069 -0.573986 0.498438 25 6 0 -2.799258 3.644582 -0.421986 26 6 0 5.152260 -0.726597 1.207336 27 6 0 3.990496 -0.016994 -0.785780 28 6 0 6.357688 -0.323891 0.655577 29 6 0 5.190527 0.387214 -1.349109 30 6 0 6.379743 0.236137 -0.627239 31 6 0 7.625940 0.652963 -1.204307 32 1 0 -1.530211 -1.997644 1.061672 33 1 0 -0.313019 1.081600 1.107500 34 1 0 -1.735187 0.429380 1.952604 35 1 0 -0.160322 -2.178877 -1.666826 36 1 0 -1.815103 -2.714650 -1.308501 37 1 0 -0.436399 -3.527082 -0.546697 38 1 0 -1.012709 1.183278 -1.366115 39 1 0 -2.758110 0.033298 -2.532456 40 1 0 -5.983042 -1.274836 0.985318 41 1 0 -5.163982 -0.273363 -3.113404 42 1 0 -3.613115 2.120648 2.212743 43 1 0 3.102497 -1.307222 3.218095 44 1 0 -2.866888 4.390549 -1.200604 45 1 0 5.152775 -1.174248 2.194873 46 1 0 3.064208 0.097163 -1.336094 47 1 0 7.280698 -0.446843 1.210474 48 1 0 5.210182 0.820134 -2.342786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073738 3.506608 6.083426 2.957298 0.000000 6 N 2.560114 5.326233 8.705738 3.094916 4.810874 7 N 5.960649 4.643304 6.400529 2.824591 1.353463 8 N 7.159235 4.713924 5.975947 4.773208 2.188179 9 N 9.348038 12.813856 15.748213 9.486645 11.058616 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107308 6.372483 2.392313 3.829917 12 C 3.663065 2.940649 6.368664 2.407092 1.449619 13 C 5.014797 2.369919 4.133587 2.419612 2.855133 14 C 3.920869 4.115328 6.398708 2.823899 5.019498 15 C 1.745048 4.151703 7.838996 3.014550 4.311848 16 C 5.234237 1.352251 3.588345 3.734384 3.369535 17 C 6.251303 3.613608 3.610504 2.745974 3.613077 18 C 2.534346 6.247137 9.962933 4.363003 5.656111 19 C 6.542566 2.333216 2.343797 4.864672 4.395152 20 C 7.400015 4.108183 2.353820 4.133914 4.586352 21 C 5.942866 3.576952 5.813208 4.189442 1.340487 22 C 1.715562 6.006575 10.146955 5.111248 5.867913 23 C 7.497678 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622054 11.115764 5.148913 6.606771 25 C 7.097832 5.188737 6.301249 4.032983 2.089253 26 C 4.705642 8.724173 12.422786 6.530651 7.789061 27 C 4.968935 8.020882 11.039548 4.835878 6.609341 28 C 6.079628 9.992353 13.521553 7.446490 8.794826 29 C 6.287198 9.382023 12.256416 6.007832 7.765081 30 C 6.759445 10.288403 13.446886 7.222846 8.784873 31 C 8.190483 11.681272 14.707471 8.451266 10.023104 32 H 2.775281 2.360258 6.080100 3.304466 4.075739 33 H 3.334539 3.904168 7.419210 2.568645 2.075251 34 H 3.346042 2.317230 6.386496 3.352831 2.059631 35 H 4.387961 4.966489 6.945148 2.534409 5.202439 36 H 4.787583 3.924968 5.467803 3.116326 5.151492 37 H 3.827540 4.629340 7.092709 3.850252 5.928581 38 H 5.212931 4.584272 6.350717 0.972466 2.488877 39 H 6.458440 4.491683 4.493320 2.328601 3.847707 40 H 6.948979 2.570443 2.608375 5.836207 5.085340 41 H 8.352833 5.191097 2.597624 4.752809 5.391986 42 H 5.822934 3.152819 5.825069 4.845593 2.128035 43 H 2.452448 6.815648 11.105679 6.150813 6.683403 44 H 8.043888 6.190793 6.756448 4.633738 3.130106 45 H 4.439306 8.714742 12.667092 7.041147 8.081556 46 H 4.898184 7.387368 10.111357 3.882181 5.891503 47 H 6.780267 10.858736 14.518105 8.493278 9.731316 48 H 7.108245 9.845504 12.366831 6.148307 8.026187 6 7 8 9 10 6 N 0.000000 7 N 5.130252 0.000000 8 N 6.979969 2.254793 0.000000 9 N 7.612548 10.697897 12.767873 0.000000 10 C 3.203377 2.980927 4.424073 10.334267 0.000000 11 C 2.491427 4.471348 5.864648 10.046162 1.558375 12 C 3.551056 2.430197 3.603350 10.353211 1.548997 13 C 4.652164 3.361868 4.203295 11.780231 1.536037 14 C 3.034527 5.407029 6.926100 10.127920 2.553815 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509460 4.205399 4.389557 12.885795 2.574306 17 C 5.475738 3.644353 4.509947 12.167573 2.548410 18 C 1.379284 6.027043 7.802497 6.864833 4.411184 19 C 6.842337 5.099603 4.859978 14.184184 3.864219 20 C 6.815251 4.634754 4.967917 13.523808 3.842657 21 C 6.049053 2.199935 1.323606 12.300771 3.533921 22 C 2.314160 6.502313 7.984996 7.766153 4.791666 23 C 7.380632 5.253417 5.111340 14.449638 4.328432 24 C 2.458210 6.738658 8.669550 5.389340 5.515954 25 C 6.440655 1.321884 1.355362 11.802688 4.085028 26 C 3.736020 7.974256 9.821099 4.831787 6.818798 27 C 2.841325 6.461743 8.566153 4.832345 5.546830 28 C 4.873827 8.820949 10.747520 3.509326 7.912046 29 C 4.223922 7.475487 9.609615 3.509791 6.841002 30 C 5.069627 8.599502 10.651979 2.595179 7.922527 31 C 6.470770 9.730475 11.798591 1.159993 9.244009 32 H 3.327948 4.961069 5.978735 10.940128 2.140769 33 H 2.963632 2.720371 4.198930 9.367988 2.164683 34 H 3.990772 3.305019 3.917093 10.997434 2.197734 35 H 2.808372 5.334547 7.110477 9.347138 2.829927 36 H 4.068585 5.512328 6.830482 11.091611 2.771295 37 H 3.275033 6.411619 7.883652 10.194439 3.500352 38 H 3.769354 1.992635 4.082498 9.652579 1.934927 39 H 5.246926 3.540007 4.826453 11.463839 2.713404 40 H 7.577856 5.922425 5.387626 15.027210 4.725769 41 H 7.554732 5.218249 5.569391 13.929812 4.711392 42 H 6.374979 3.227743 2.152822 12.896810 3.924972 43 H 3.356716 7.350435 8.732391 7.730773 5.807823 44 H 7.161888 2.101101 2.150388 12.001369 4.923956 45 H 4.091002 8.430883 10.131164 5.633760 7.126032 46 H 2.472412 5.646650 7.817524 5.650010 4.744159 47 H 5.836492 9.801992 11.669120 3.492050 8.899938 48 H 4.856342 7.559980 9.748352 3.492513 7.153988 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838017 4.492071 17 C 3.567041 3.638493 1.394848 3.628274 4.912627 18 C 3.672783 4.411542 5.890143 4.293268 2.217670 19 C 4.447796 4.387818 2.448942 4.861075 5.831808 20 C 4.744612 4.798035 2.438513 4.689409 6.168574 21 C 4.829763 2.528396 3.456396 6.032852 5.414016 22 C 3.915461 4.551060 6.181980 4.770535 2.436318 23 C 5.075498 5.073333 2.792495 5.193699 6.529356 24 C 4.941010 5.523358 7.021050 5.352720 3.585948 25 C 5.612395 3.475148 4.082741 6.531265 6.171751 26 C 6.160045 6.702881 8.326528 6.588473 4.722503 27 C 5.225867 5.710023 7.008851 5.442178 4.126442 28 C 7.353915 7.816500 9.424267 7.674039 5.972481 29 C 6.587250 6.980384 8.277328 6.710055 5.511136 30 C 7.538296 7.938115 9.403701 7.727694 6.302803 31 C 8.919003 9.261739 10.705433 9.041696 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184147 2.624528 34 H 2.746416 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191447 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780688 3.754842 39 H 3.754623 3.880247 2.130405 3.633754 4.938848 40 H 5.160706 5.067992 3.424296 5.641650 6.474508 41 H 5.625668 5.706041 3.422494 5.392157 7.024245 42 H 4.987945 2.864166 3.752786 6.272079 5.569085 43 H 4.950316 5.421679 7.181546 5.813785 3.495957 44 H 6.467529 4.458257 4.880719 7.254565 7.021154 45 H 6.338557 6.920620 8.607336 6.861650 4.845964 46 H 4.582877 5.062819 6.147750 4.727729 3.726423 47 H 8.289242 8.742247 10.415553 8.629901 6.866060 48 H 7.054418 7.379881 8.513117 7.064626 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146607 6.838984 4.231648 4.779700 22 C 6.655545 7.280629 1.367524 8.010963 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769768 1.475712 9.254050 9.142609 25 C 4.684388 4.172362 7.311610 5.295857 4.835216 26 C 9.124102 9.134303 2.510020 10.489377 10.501548 27 C 8.073695 7.529186 2.484021 9.380166 8.907312 28 C 10.313383 10.123057 3.780480 11.671352 11.503167 29 C 9.392477 8.694718 3.763646 10.680729 10.061193 30 C 10.434962 9.928167 4.269690 11.759685 11.305403 31 C 11.782694 11.147543 5.704853 13.092400 12.514316 32 H 2.751625 3.851079 4.310075 3.981714 4.821301 33 H 4.138235 4.472327 3.619660 5.461279 5.724295 34 H 2.923689 4.160112 4.698720 4.202661 5.157699 35 H 4.564431 3.834093 4.110045 5.586314 4.990231 36 H 3.375775 3.006451 5.356517 4.162737 3.855262 37 H 4.557376 4.631748 4.321671 5.525828 5.585497 38 H 3.997463 2.872396 4.913058 5.045466 4.186750 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413437 4.633237 7.090493 4.059976 5.146720 43 H 7.572830 8.317699 2.212356 8.917987 9.575036 44 H 5.568860 4.711395 8.037541 6.063860 5.265447 45 H 9.262025 9.535382 2.740326 10.627909 10.875470 46 H 7.296736 6.558379 2.673252 8.561045 7.928151 47 H 11.252748 11.158065 4.654797 12.618371 12.535892 48 H 9.717806 8.765434 4.630817 10.952211 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793430 8.844267 0.000000 24 C 7.842909 2.537895 9.783397 0.000000 25 C 2.091282 7.716053 5.337623 8.015668 0.000000 26 C 8.968599 3.031574 11.090636 1.400531 9.218923 27 C 7.911765 3.763485 9.721584 1.400280 7.722710 28 C 9.999037 4.411666 12.189178 2.421699 10.037908 29 C 9.059537 4.946476 10.951930 2.422017 8.677942 30 C 10.040948 5.207936 12.127685 2.794162 9.793553 31 C 11.272936 6.619142 13.399380 4.229348 10.874124 32 H 4.832726 4.221107 4.846567 5.693976 5.970464 33 H 3.238960 3.841559 6.110555 4.617355 3.884533 34 H 2.644533 4.519187 5.146456 5.957263 4.136237 35 H 6.343418 4.880602 5.735332 4.918562 6.513547 36 H 6.019900 5.791772 4.337559 6.413332 6.495715 37 H 6.910562 4.657018 5.955678 5.393449 7.551915 38 H 3.704682 5.656247 5.087382 5.588687 3.184518 39 H 4.595932 7.261577 3.369160 7.389754 4.182959 40 H 4.722147 8.516178 2.161388 9.973686 6.026414 41 H 5.584139 9.420611 2.144251 9.811964 5.309044 42 H 1.080325 6.935554 4.875536 8.213536 3.150641 43 H 7.626831 1.079885 9.814517 2.942676 8.520638 44 H 3.135540 8.553149 5.900940 8.605744 1.080410 45 H 9.184302 2.744572 11.344295 2.162199 9.659396 46 H 7.221964 4.025504 8.807301 2.146580 6.913755 47 H 10.899189 5.074822 13.184701 3.404353 11.000464 48 H 9.326898 5.884769 11.093182 3.404988 8.707360 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803837 6.149330 8.073743 7.527798 8.391041 33 H 5.757501 4.828215 6.832128 6.066805 6.965428 34 H 7.023435 6.362503 8.230695 7.672589 8.517337 35 H 6.212363 4.762275 7.163727 5.942840 7.048793 36 H 7.669808 6.423050 8.738871 7.661728 8.736520 37 H 6.492493 5.654669 7.606939 6.901296 7.786405 38 H 6.948173 5.177789 7.789836 6.254130 7.489416 39 H 8.782792 6.971161 9.663794 8.044029 9.336560 40 H 11.151000 10.207370 12.381706 11.535190 12.558735 41 H 11.193707 9.449234 12.122568 10.524494 11.819399 42 H 9.270893 8.448406 10.383519 9.653793 10.558130 43 H 2.929471 4.299331 4.257900 5.300032 5.282887 44 H 9.812752 8.162244 10.524456 8.998372 10.153230 45 H 1.084261 3.402121 2.131750 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279810 3.311405 0.000000 34 H 9.881639 2.593496 1.778245 0.000000 35 H 8.298140 3.058454 4.283797 4.731118 0.000000 36 H 10.024220 2.492585 4.743926 4.530576 1.775881 37 H 9.105303 2.474359 4.898116 4.856639 1.774419 38 H 8.656424 4.034876 2.572678 3.479114 3.481534 39 H 10.486967 4.306996 4.508513 4.617252 3.520162 40 H 13.918163 4.511760 6.141407 4.678062 6.461829 41 H 12.964754 5.797301 6.571438 6.157510 5.546187 42 H 11.838357 4.756447 3.632055 2.540605 6.742311 43 H 6.622802 5.156435 4.671919 5.293434 5.938705 44 H 11.138628 6.907504 4.774803 5.187903 7.120409 45 H 4.583631 6.828209 6.012166 7.076323 6.644622 46 H 4.597357 5.589829 4.283215 5.827530 3.960724 47 H 2.675805 8.947583 7.746695 9.088714 8.163796 48 H 2.675812 8.059969 6.517560 8.175648 6.188158 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815710 0.000000 39 H 3.152546 4.691469 2.393581 0.000000 40 H 4.970551 6.179395 6.022937 4.948347 0.000000 41 H 4.520238 6.286868 4.733698 2.493945 4.298062 42 H 6.245968 7.042931 4.522057 5.254044 4.318846 43 H 6.830352 5.623630 6.644733 8.319407 9.355926 44 H 7.183436 8.308053 3.708364 4.557554 6.825339 45 H 7.949705 6.655141 7.500117 9.294510 11.201766 46 H 5.631583 5.100250 4.219217 5.944303 9.440554 47 H 9.706791 8.492886 8.836102 10.724632 13.291466 48 H 7.932155 7.349021 6.309527 8.009292 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041881 0.000000 43 H 10.463815 7.606607 0.000000 44 H 5.539631 4.166563 9.360719 0.000000 45 H 11.637220 9.364694 2.295279 10.334953 0.000000 46 H 8.426104 7.827860 4.765963 7.323211 4.294920 47 H 13.175587 11.237069 4.714675 11.497268 2.454835 48 H 10.460061 10.014727 6.315962 8.904578 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294469095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873300235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2801 2462. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 1 cycles NFock= 1 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 0.000000547 -0.000003430 -0.000002281 2 9 0.000000361 -0.000002248 -0.000000327 3 9 -0.000000305 0.000002008 0.000000434 4 8 -0.000000277 0.000001640 0.000000643 5 7 0.000000154 -0.000000958 0.000003278 6 7 -0.000000132 -0.000000527 -0.000001614 7 7 -0.000000071 0.000000523 0.000003969 8 7 0.000000392 -0.000000741 0.000005780 9 7 -0.000000362 0.000001940 -0.000000575 10 6 0.000000003 0.000000165 0.000000163 11 6 0.000000034 -0.000000384 -0.000001741 12 6 0.000000286 -0.000001406 0.000001501 13 6 -0.000000070 0.000000687 0.000000243 14 6 -0.000000261 0.000001162 -0.000003080 15 6 0.000000333 -0.000001181 -0.000001943 16 6 0.000000064 -0.000000554 -0.000000068 17 6 -0.000000404 0.000002367 0.000000575 18 6 0.000000121 -0.000001499 -0.000001865 19 6 -0.000000004 -0.000000120 0.000000004 20 6 -0.000000488 0.000002826 0.000000674 21 6 0.000000302 -0.000001579 0.000004192 22 6 0.000000512 -0.000003257 -0.000002031 23 6 -0.000000274 0.000001579 0.000000415 24 6 0.000000182 -0.000000795 -0.000001516 25 6 0.000000016 0.000000682 0.000005637 26 6 0.000000331 -0.000001631 -0.000001939 27 6 -0.000000156 0.000000783 -0.000000963 28 6 0.000000108 -0.000000913 -0.000001790 29 6 -0.000000160 0.000001456 -0.000000585 30 6 -0.000000104 0.000000626 -0.000001058 31 6 -0.000000344 0.000001298 -0.000000713 32 1 0.000000197 -0.000001391 -0.000002160 33 1 0.000000292 -0.000001483 0.000001621 34 1 0.000000463 -0.000002553 0.000001076 35 1 -0.000000444 0.000002164 -0.000002708 36 1 -0.000000368 0.000001739 -0.000003044 37 1 -0.000000217 0.000000701 -0.000004436 38 1 -0.000000280 0.000001804 0.000001905 39 1 -0.000000555 0.000003370 0.000000792 40 1 0.000000198 -0.000001151 -0.000000194 41 1 -0.000000703 0.000004200 0.000000935 42 1 0.000000599 -0.000002842 0.000003719 43 1 0.000000727 -0.000004352 -0.000002302 44 1 -0.000000132 0.000001636 0.000006569 45 1 0.000000461 -0.000002989 -0.000002576 46 1 -0.000000312 0.000001559 -0.000000489 47 1 0.000000253 -0.000001752 -0.000002107 48 1 -0.000000511 0.000002822 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001127 RMS 0.000000197 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 53 72 Trust test= 0.00D+00 RLast= 6.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00098 0.00316 0.00414 0.00610 0.00730 Eigenvalues --- 0.00914 0.01031 0.01197 0.01452 0.01716 Eigenvalues --- 0.01784 0.01861 0.01978 0.02082 0.02102 Eigenvalues --- 0.02139 0.02159 0.02165 0.02200 0.02205 Eigenvalues --- 0.02211 0.02216 0.02222 0.02251 0.02263 Eigenvalues --- 0.02276 0.02287 0.02295 0.02324 0.02478 Eigenvalues --- 0.02519 0.02705 0.03379 0.03926 0.04099 Eigenvalues --- 0.04910 0.05118 0.05509 0.05603 0.05681 Eigenvalues --- 0.05840 0.06320 0.06337 0.06521 0.06942 Eigenvalues --- 0.08020 0.08101 0.08571 0.09308 0.11973 Eigenvalues --- 0.13428 0.14732 0.15523 0.15897 0.15982 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16007 Eigenvalues --- 0.16034 0.16094 0.16143 0.16477 0.17112 Eigenvalues --- 0.17507 0.19438 0.21814 0.22133 0.22385 Eigenvalues --- 0.22811 0.22910 0.23285 0.23906 0.23971 Eigenvalues --- 0.24552 0.24768 0.24954 0.25054 0.25265 Eigenvalues --- 0.25831 0.25885 0.26265 0.27268 0.27936 Eigenvalues --- 0.28610 0.29471 0.29767 0.30606 0.31997 Eigenvalues --- 0.32439 0.33250 0.34152 0.34520 0.34533 Eigenvalues --- 0.34609 0.34744 0.34825 0.35015 0.35244 Eigenvalues --- 0.35366 0.35489 0.35542 0.35600 0.35663 Eigenvalues --- 0.35760 0.35863 0.36048 0.36095 0.36306 Eigenvalues --- 0.36574 0.40342 0.42023 0.42119 0.42536 Eigenvalues --- 0.42650 0.43577 0.44413 0.45632 0.46432 Eigenvalues --- 0.46671 0.46873 0.47426 0.47746 0.47847 Eigenvalues --- 0.48225 0.49068 0.50083 0.50260 0.51708 Eigenvalues --- 0.52517 0.53549 0.54916 0.56446 0.61429 Eigenvalues --- 0.64607 0.65358 1.27938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.30927427D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.82361951D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89532 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92110 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85603 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92579 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 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-1.02797 D11 1.05839 0.00000 0.00000 -0.00001 -0.00001 1.05838 D12 3.12152 -0.00000 0.00000 -0.00001 -0.00001 3.12151 D13 1.97335 0.00000 0.00000 -0.00003 -0.00003 1.97332 D14 -2.22349 0.00000 0.00000 -0.00004 -0.00004 -2.22352 D15 -0.16035 0.00000 0.00000 -0.00004 -0.00004 -0.16039 D16 -0.01600 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02901 -0.00000 0.00000 0.00002 0.00002 -3.02900 D19 0.11911 -0.00000 0.00000 0.00002 0.00002 0.11913 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 -0.00001 -0.00001 -0.92114 D31 1.25055 0.00000 0.00000 -0.00002 -0.00002 1.25053 D32 -2.98698 -0.00000 0.00000 -0.00002 -0.00002 -2.98700 D33 -2.99194 0.00000 0.00000 -0.00001 -0.00001 -2.99195 D34 -0.82026 0.00000 0.00000 -0.00001 -0.00001 -0.82028 D35 1.22539 -0.00000 0.00000 -0.00001 -0.00001 1.22538 D36 1.17490 -0.00000 0.00000 -0.00001 -0.00001 1.17488 D37 -2.93661 0.00000 0.00000 -0.00002 -0.00002 -2.93663 D38 -0.89096 -0.00000 0.00000 -0.00002 -0.00002 -0.89097 D39 1.23017 0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85397 -0.00000 0.00000 0.00001 0.00001 -0.85397 D41 -2.96117 0.00000 0.00000 0.00001 0.00001 -2.96116 D42 -2.99822 -0.00000 0.00000 0.00000 0.00000 -2.99821 D43 1.20082 -0.00000 0.00000 0.00001 0.00001 1.20083 D44 -0.90637 -0.00000 0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 0.00000 0.00000 0.00000 0.00000 -0.88801 D46 -2.97216 0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20383 0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07150 0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06365 0.00000 0.00000 0.00001 0.00001 0.06366 D50 1.14882 -0.00000 0.00000 0.00000 0.00000 1.14882 D51 -1.99922 -0.00000 0.00000 0.00001 0.00001 -1.99921 D52 -0.96988 0.00000 0.00000 0.00001 0.00001 -0.96987 D53 2.16527 0.00000 0.00000 0.00001 0.00001 2.16528 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 0.00000 0.00000 -0.00000 -0.00000 3.10828 D59 1.02060 0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 -0.00000 -0.00000 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 0.00000 -0.00001 -0.00001 1.93000 D64 -1.22224 -0.00000 0.00000 -0.00001 -0.00001 -1.22225 D65 -2.17096 -0.00000 0.00000 -0.00001 -0.00001 -2.17097 D66 0.95998 -0.00000 0.00000 -0.00001 -0.00001 0.95997 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02619 0.00000 0.00000 -0.00001 -0.00001 3.02619 D69 -0.00453 -0.00000 0.00000 0.00001 0.00001 -0.00452 D70 3.13088 -0.00000 0.00000 0.00001 0.00001 3.13089 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D74 0.01624 0.00000 0.00000 -0.00001 -0.00001 0.01623 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92630 -0.00000 0.00000 -0.00003 -0.00003 -2.92633 D90 0.21692 -0.00000 0.00000 -0.00003 -0.00003 0.21689 D91 0.22997 -0.00000 0.00000 -0.00003 -0.00003 0.22993 D92 -2.91000 -0.00000 0.00000 -0.00004 -0.00004 -2.91004 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.801119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763185 -1.701314 2.596202 2 9 0 -3.549708 -0.999786 1.766526 3 9 0 -6.991842 -0.956886 -1.399024 4 8 0 -0.814821 0.236501 -1.265626 5 7 0 -2.119189 2.019132 0.700709 6 7 0 1.555770 -1.052685 0.249869 7 7 0 -1.848926 2.725783 -0.421549 8 7 0 -3.658795 3.572125 0.623522 9 7 0 8.633145 0.990291 -1.670509 10 6 0 -1.514147 -0.222356 -0.134575 11 6 0 -0.878718 -1.580846 0.288829 12 6 0 -1.367183 0.817521 1.004043 13 6 0 -2.998756 -0.433012 -0.467692 14 6 0 -0.818951 -2.561848 -0.886550 15 6 0 0.489498 -1.408395 0.897824 16 6 0 -3.943049 -0.806072 0.487331 17 6 0 -3.470892 -0.247499 -1.767028 18 6 0 2.659024 -0.984268 1.074838 19 6 0 -5.286139 -0.988396 0.208138 20 6 0 -4.810045 -0.419814 -2.100300 21 6 0 -3.203810 2.529735 1.300534 22 6 0 2.417587 -1.300379 2.383236 23 6 0 -5.695383 -0.787359 -1.100682 24 6 0 3.954073 -0.573986 0.498432 25 6 0 -2.799277 3.644592 -0.421938 26 6 0 5.152262 -0.726561 1.207342 27 6 0 3.990501 -0.017041 -0.785806 28 6 0 6.357690 -0.323868 0.655571 29 6 0 5.190532 0.387154 -1.349147 30 6 0 6.379745 0.236112 -0.627266 31 6 0 7.625942 0.652922 -1.204345 32 1 0 -1.530211 -1.997628 1.061685 33 1 0 -0.313032 1.081609 1.107536 34 1 0 -1.735198 0.429375 1.952630 35 1 0 -0.160324 -2.178860 -1.666814 36 1 0 -1.815104 -2.714636 -1.308486 37 1 0 -0.436397 -3.527064 -0.546683 38 1 0 -1.012704 1.183307 -1.366081 39 1 0 -2.758078 0.033313 -2.532455 40 1 0 -5.983052 -1.274849 0.985269 41 1 0 -5.163935 -0.273369 -3.113440 42 1 0 -3.613167 2.120598 2.212748 43 1 0 3.102504 -1.307206 3.218098 44 1 0 -2.866902 4.390570 -1.200546 45 1 0 5.152778 -1.174173 2.194896 46 1 0 3.064214 0.097090 -1.336128 47 1 0 7.280698 -0.446792 1.210476 48 1 0 5.210187 0.820036 -2.342839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447645 0.000000 3 F 8.755366 4.676626 0.000000 4 O 4.599886 4.266375 6.292658 0.000000 5 N 5.073726 3.506596 6.083445 2.957301 0.000000 6 N 2.560115 5.326251 8.705727 3.094904 4.810888 7 N 5.960632 4.643296 6.400553 2.824600 1.353463 8 N 7.159227 4.713887 5.975937 4.773202 2.188180 9 N 9.348039 12.813880 15.748188 9.486633 11.058657 10 C 3.851064 2.891728 5.669524 1.406728 2.467397 11 C 2.834489 3.107315 6.372476 2.392313 3.829916 12 C 3.663054 2.940646 6.368676 2.407091 1.449618 13 C 5.014802 2.369918 4.133588 2.419611 2.855138 14 C 3.920871 4.115323 6.398680 2.823910 5.019500 15 C 1.745049 4.151722 7.838993 3.014540 4.311850 16 C 5.234256 1.352251 3.588344 3.734384 3.369536 17 C 6.251301 3.613607 3.610504 2.745974 3.613094 18 C 2.534346 6.247162 9.962929 4.362987 5.656121 19 C 6.542585 2.333216 2.343797 4.864672 4.395159 20 C 7.400018 4.108183 2.353820 4.133914 4.586373 21 C 5.942860 3.576914 5.813202 4.189435 1.340487 22 C 1.715561 6.006604 10.146961 5.111229 5.867912 23 C 7.497691 3.587469 1.341101 4.989527 4.889843 24 C 3.981617 7.622079 11.115754 5.148897 6.606791 25 C 7.097818 5.188716 6.301261 4.032984 2.089253 26 C 4.705643 8.724197 12.422779 6.530631 7.789063 27 C 4.968936 8.020906 11.039529 4.835870 6.609391 28 C 6.079630 9.992378 13.521541 7.446471 8.794838 29 C 6.287199 9.382047 12.256392 6.007823 7.765132 30 C 6.759447 10.288427 13.446865 7.222832 8.784906 31 C 8.190484 11.681296 14.707447 8.451252 10.023140 32 H 2.775286 2.360266 6.080102 3.304466 4.075728 33 H 3.334521 3.904171 7.419219 2.568638 2.075250 34 H 3.346033 2.317236 6.386517 3.352830 2.059632 35 H 4.387963 4.966484 6.945111 2.534420 5.202447 36 H 4.787586 3.924954 5.467769 3.116346 5.151495 37 H 3.827543 4.629339 7.092684 3.850260 5.928581 38 H 5.212917 4.584268 6.350716 0.972466 2.488883 39 H 6.458432 4.491682 4.493319 2.328601 3.847727 40 H 6.949006 2.570445 2.608373 5.836208 5.085344 41 H 8.352832 5.191097 2.597626 4.752807 5.392011 42 H 5.822929 3.152766 5.825052 4.845580 2.128033 43 H 2.452445 6.815679 11.105690 6.150793 6.683401 44 H 8.043872 6.190774 6.756463 4.633741 3.130106 45 H 4.439307 8.714767 12.667093 7.041126 8.081540 46 H 4.898184 7.387392 10.111334 3.882180 5.891572 47 H 6.780269 10.858761 14.518095 8.493257 9.731317 48 H 7.108246 9.845527 12.366800 6.148303 8.026255 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979984 2.254793 0.000000 9 N 7.612546 10.697928 12.767938 0.000000 10 C 3.203378 2.980932 4.424061 10.334270 0.000000 11 C 2.491426 4.471352 5.864635 10.046159 1.558375 12 C 3.551071 2.430196 3.603349 10.353243 1.548998 13 C 4.652160 3.361878 4.203275 11.780225 1.536037 14 C 3.034521 5.407043 6.926085 10.127902 2.553817 15 C 1.297424 4.929544 6.487616 8.869556 2.546984 16 C 5.509466 4.205403 4.389528 12.885801 2.574307 17 C 5.475722 3.644378 4.509940 12.167546 2.548409 18 C 1.379285 6.027045 7.802515 6.864833 4.411184 19 C 6.842338 5.099614 4.859952 14.184181 3.864220 20 C 6.815235 4.634782 4.967912 13.523775 3.842657 21 C 6.049068 2.199935 1.323606 12.300833 3.533908 22 C 2.314160 6.502302 7.985005 7.766156 4.791663 23 C 7.380624 5.253439 5.111327 14.449619 4.328433 24 C 2.458210 6.738668 8.669581 5.389341 5.515955 25 C 6.440665 1.321884 1.355364 11.802734 4.085025 26 C 3.736023 7.974246 9.821114 4.831786 6.818795 27 C 2.841320 6.461786 8.566216 4.832346 5.546837 28 C 4.873829 8.820947 10.747547 3.509324 7.912045 29 C 4.223918 7.475533 9.609685 3.509792 6.841009 30 C 5.069626 8.599524 10.652030 2.595179 7.922529 31 C 6.470767 9.730501 11.798650 1.159993 9.244011 32 H 3.327949 4.961066 5.978713 10.940126 2.140768 33 H 2.963650 2.720364 4.198937 9.368028 2.164681 34 H 3.990785 3.305019 3.917095 10.997468 2.197736 35 H 2.808366 5.334565 7.110469 9.347119 2.829929 36 H 4.068579 5.512346 6.830463 11.091594 2.771300 37 H 3.275022 6.411630 7.883636 10.194414 3.500353 38 H 3.769351 1.992647 4.082496 9.652582 1.934927 39 H 5.246904 3.540039 4.826455 11.463801 2.713404 40 H 7.577863 5.922431 5.387596 15.027217 4.725771 41 H 7.554708 5.218283 5.569394 13.929764 4.711390 42 H 6.374992 3.227741 2.152824 12.896878 3.924951 43 H 3.356717 7.350421 8.732402 7.730781 5.807820 44 H 7.161896 2.101101 2.150389 12.001410 4.923955 45 H 4.091009 8.430854 10.131159 5.633757 7.126028 46 H 2.472402 5.646719 7.817605 5.650010 4.744171 47 H 5.836496 9.801979 11.669136 3.492048 8.899935 48 H 4.856335 7.560047 9.748443 3.492514 7.153997 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526738 2.528215 0.000000 14 C 1.532140 3.910886 3.075538 0.000000 15 C 1.507525 2.900561 3.870908 2.495292 0.000000 16 C 3.166986 3.088387 1.393891 3.838006 4.492079 17 C 3.567033 3.638502 1.394848 3.628256 4.912617 18 C 3.672783 4.411553 5.890141 4.293264 2.217670 19 C 4.447793 4.387826 2.448942 4.861056 5.831814 20 C 4.744604 4.798046 2.438514 4.689385 6.168566 21 C 4.829749 2.528395 3.456377 6.032835 5.414016 22 C 3.915461 4.551061 6.181981 4.770533 2.436318 23 C 5.075493 5.073345 2.792496 5.193675 6.529355 24 C 4.941009 5.523377 7.021047 5.352712 3.585949 25 C 5.612391 3.475147 4.082737 6.531267 6.171750 26 C 6.160048 6.702886 8.326525 6.588478 4.722506 27 C 5.225861 5.710064 7.008848 5.442152 4.126439 28 C 7.353918 7.816512 9.424263 7.674039 5.972484 29 C 6.587244 6.980425 8.277323 6.710029 5.511133 30 C 7.538293 7.938142 9.403695 7.727680 6.302802 31 C 8.918999 9.261769 10.705425 9.041679 7.719908 32 H 1.093370 2.820455 2.635079 2.149384 2.110278 33 H 2.842349 1.091645 3.462447 4.184150 2.624530 34 H 2.746412 1.088995 2.863259 4.224673 3.072343 35 H 2.167545 4.191454 3.541550 1.090542 2.755585 36 H 2.171109 4.245534 2.704400 1.092563 3.447500 37 H 2.163676 4.706011 4.018094 1.092474 2.726287 38 H 3.224472 2.424241 2.713668 3.780697 3.754836 39 H 3.754616 3.880256 2.130406 3.633741 4.938834 40 H 5.160706 5.067999 3.424297 5.641632 6.474519 41 H 5.625657 5.706053 3.422494 5.392130 7.024232 42 H 4.987921 2.864161 3.752757 6.272048 5.569083 43 H 4.950315 5.421679 7.181548 5.813782 3.495956 44 H 6.467528 4.458256 4.880718 7.254571 7.021152 45 H 6.338566 6.920611 8.607334 6.861668 4.845971 46 H 4.582867 5.062875 6.147748 4.727688 3.726417 47 H 8.289246 8.742251 10.415548 8.629907 6.866064 48 H 7.054409 7.379934 8.513111 7.064589 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630558 6.796684 0.000000 19 C 1.383864 2.783043 7.992297 0.000000 20 C 2.756213 1.390717 8.135546 2.424631 0.000000 21 C 3.512177 4.146601 6.839004 4.231627 4.779697 22 C 6.655561 7.280620 1.367524 8.010979 8.550799 23 C 2.364913 2.384077 8.635265 1.385968 1.384972 24 C 7.900539 7.769750 1.475712 9.254054 9.142590 25 C 4.684378 4.172374 7.311617 5.295852 4.835233 26 C 9.124112 9.134285 2.510021 10.489384 10.501531 27 C 8.073702 7.529163 2.484020 9.380166 8.907286 28 C 10.313392 10.123036 3.780482 11.671356 11.503145 29 C 9.392483 8.694692 3.763646 10.680726 10.061161 30 C 10.434968 9.928142 4.269690 11.759684 11.305374 31 C 11.782699 11.147516 5.704852 13.092398 12.514283 32 H 2.751632 3.851079 4.310078 3.981719 4.821303 33 H 4.138239 4.472329 3.619673 5.461285 5.724300 34 H 2.923703 4.160126 4.698734 4.202679 5.157718 35 H 4.564417 3.834066 4.110040 5.586290 4.990197 36 H 3.375756 3.006437 5.356513 4.162709 3.855238 37 H 4.557367 4.631733 4.321663 5.525812 5.585475 38 H 3.997460 2.872395 4.913050 5.045464 4.186750 39 H 3.350795 1.082977 6.587339 3.865984 2.145379 40 H 2.151582 3.865428 8.647424 1.082440 3.409951 41 H 3.839256 2.163305 8.902008 3.399864 1.083115 42 H 3.413397 4.633221 7.090516 4.059943 5.146706 43 H 7.572849 8.317691 2.212357 8.918006 9.575033 44 H 5.568851 4.711411 8.037544 6.063857 5.265468 45 H 9.262038 9.535368 2.740328 10.627921 10.875459 46 H 7.296742 6.558356 2.673251 8.561042 7.928122 47 H 11.252757 11.158044 4.654799 12.618376 12.535871 48 H 9.717810 8.765405 4.630817 10.952204 10.099560 21 22 23 24 25 21 C 0.000000 22 C 6.887824 0.000000 23 C 4.793422 8.844273 0.000000 24 C 7.842942 2.537896 9.783389 0.000000 25 C 2.091282 7.716049 5.337632 8.015686 0.000000 26 C 8.968617 3.031574 11.090631 1.400532 9.218921 27 C 7.911826 3.763488 9.721569 1.400280 7.722761 28 C 9.999065 4.411668 12.189169 2.421700 10.037915 29 C 9.059604 4.946480 10.951911 2.422018 8.677999 30 C 10.040998 5.207938 12.127669 2.794162 9.793587 31 C 11.272993 6.619145 13.399361 4.229348 10.874164 32 H 4.832701 4.221110 4.846570 5.693978 5.970453 33 H 3.238968 3.841557 6.110563 4.617378 3.884532 34 H 2.644535 4.519192 5.146477 5.957283 4.136238 35 H 6.343408 4.880600 5.735300 4.918554 6.513554 36 H 6.019877 5.791771 4.337529 6.413325 6.495718 37 H 6.910543 4.657014 5.955656 5.393437 7.551915 38 H 3.704679 5.656233 5.087381 5.588681 3.184521 39 H 4.595933 7.261560 3.369160 7.389726 4.182979 40 H 4.722123 8.516203 2.161387 9.973699 6.026405 41 H 5.584143 9.420599 2.144252 9.811935 5.309069 42 H 1.080325 6.935571 4.875516 8.213573 3.150642 43 H 7.626845 1.079885 9.814526 2.942679 8.520633 44 H 3.135540 8.553141 5.900951 8.605756 1.080410 45 H 9.184300 2.744570 11.344296 2.162199 9.659373 46 H 7.222041 4.025507 8.807283 2.146579 6.913830 47 H 10.899208 5.074823 13.184693 3.404354 11.000459 48 H 9.326981 5.884773 11.093157 3.404988 8.707439 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407843 1.399905 1.399341 0.000000 31 C 3.719986 3.720277 2.453950 2.454145 1.435186 32 H 6.803843 6.149326 8.073747 7.527794 8.391041 33 H 5.757506 4.828268 6.832142 6.066858 6.965462 34 H 7.023443 6.362543 8.230709 7.672630 8.517366 35 H 6.212368 4.762246 7.163726 5.942810 7.048777 36 H 7.669812 6.423026 8.738870 7.661702 8.736505 37 H 6.492498 5.654632 7.606938 6.901259 7.786384 38 H 6.948158 5.177800 7.789824 6.254141 7.489415 39 H 8.782765 6.971129 9.663763 8.043992 9.336524 40 H 11.151016 10.207377 12.381720 11.535195 12.558743 41 H 11.193680 9.449195 12.122535 10.524448 11.819357 42 H 9.270917 8.448467 10.383555 9.653861 10.558185 43 H 2.929471 4.299339 4.257903 5.300041 5.282894 44 H 9.812744 8.162292 10.524457 8.998425 10.153259 45 H 1.084260 3.402121 2.131749 3.872906 3.385107 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146747 3.872367 1.083962 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279847 3.311395 0.000000 34 H 9.881671 2.593482 1.778244 0.000000 35 H 8.298121 3.058454 4.283806 4.731120 0.000000 36 H 10.024203 2.492584 4.743929 4.530571 1.775881 37 H 9.105279 2.474359 4.898115 4.856631 1.774419 38 H 8.656424 4.034874 2.572676 3.479117 3.481545 39 H 10.486928 4.306996 4.508515 4.617265 3.520138 40 H 13.918169 4.511767 6.141415 4.678080 6.461807 41 H 12.964707 5.797300 6.571444 6.157529 5.546148 42 H 11.838419 4.756410 3.632064 2.540603 6.742289 43 H 6.622809 5.156438 4.671915 5.293437 5.938702 44 H 11.138663 6.907496 4.774800 5.187903 7.120420 45 H 4.583629 6.828220 6.012152 7.076317 6.644640 46 H 4.597356 5.589821 4.283288 5.827581 3.960675 47 H 2.675804 8.947590 7.746699 9.088721 8.163802 48 H 2.675812 8.059962 6.517626 8.175699 6.188116 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980091 4.815717 0.000000 39 H 3.152543 4.691458 2.393584 0.000000 40 H 4.970523 6.179380 6.022935 4.948346 0.000000 41 H 4.520212 6.286843 4.733697 2.493942 4.298062 42 H 6.245927 7.042898 4.522051 5.254035 4.318810 43 H 6.830350 5.623625 6.644718 8.319391 9.355955 44 H 7.183445 8.308057 3.708368 4.557577 6.825332 45 H 7.949722 6.655165 7.500095 9.294488 11.201787 46 H 5.631546 5.100195 4.219244 5.944270 9.440558 47 H 9.706797 8.492894 8.836085 10.724601 13.291481 48 H 7.932119 7.348970 6.309548 8.009253 11.863956 41 42 43 44 45 41 H 0.000000 42 H 6.041874 0.000000 43 H 10.463805 7.606629 0.000000 44 H 5.539662 4.166564 9.360709 0.000000 45 H 11.637201 9.364701 2.295270 10.334924 0.000000 46 H 8.426062 7.827932 4.765971 7.323284 4.294920 47 H 13.175555 11.237097 4.714676 11.497256 2.454834 48 H 10.460009 10.014810 6.315972 8.904657 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833762 0.0627179 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293582136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872412769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1295 818. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000101 -0.000003657 -0.000002751 2 9 0.000000242 -0.000002251 -0.000000335 3 9 -0.000000698 0.000001989 0.000000336 4 8 -0.000000356 0.000001613 0.000000335 5 7 -0.000000802 -0.000001364 0.000003231 6 7 -0.000000028 -0.000000671 -0.000000994 7 7 0.000000664 0.000000933 0.000003997 8 7 0.000001292 -0.000000758 0.000005629 9 7 -0.000000999 0.000001794 -0.000000348 10 6 0.000000062 -0.000000147 0.000000864 11 6 0.000000196 -0.000000225 -0.000001818 12 6 0.000000509 -0.000001263 0.000001047 13 6 -0.000000392 0.000000763 -0.000000437 14 6 -0.000000306 0.000000984 -0.000003395 15 6 0.000000476 -0.000000905 -0.000001572 16 6 0.000000751 -0.000000543 0.000000600 17 6 -0.000000522 0.000002642 0.000000510 18 6 -0.000000016 -0.000001557 -0.000001939 19 6 -0.000000693 -0.000000141 -0.000000522 20 6 -0.000000461 0.000002784 0.000000704 21 6 0.000000807 -0.000001649 0.000004174 22 6 0.000000831 -0.000003095 -0.000001972 23 6 0.000000450 0.000001659 0.000000791 24 6 0.000000383 -0.000000986 -0.000001489 25 6 -0.000001085 0.000000266 0.000005723 26 6 0.000000549 -0.000001571 -0.000002375 27 6 -0.000000264 0.000001216 -0.000001253 28 6 -0.000000625 -0.000001311 -0.000001612 29 6 -0.000000208 0.000001323 0.000000027 30 6 -0.000000127 0.000000831 -0.000001379 31 6 0.000000564 0.000001485 -0.000001009 32 1 0.000000312 -0.000001510 -0.000002034 33 1 0.000000354 -0.000001374 0.000001746 34 1 0.000000242 -0.000002585 0.000001054 35 1 -0.000000466 0.000002186 -0.000002588 36 1 -0.000000419 0.000001722 -0.000003045 37 1 -0.000000198 0.000000712 -0.000004532 38 1 -0.000000164 0.000002003 0.000001960 39 1 -0.000000501 0.000003327 0.000000856 40 1 0.000000345 -0.000001203 -0.000000079 41 1 -0.000000791 0.000004232 0.000000995 42 1 0.000000258 -0.000002618 0.000003759 43 1 0.000000858 -0.000004274 -0.000002391 44 1 -0.000000166 0.000001622 0.000006564 45 1 0.000000441 -0.000003189 -0.000002398 46 1 -0.000000260 0.000001596 -0.000000445 47 1 0.000000393 -0.000001839 -0.000002065 48 1 -0.000000534 0.000003006 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000172 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= 6.09D-11 DEPred=-4.80D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00194 0.00262 0.00351 0.00464 0.00553 Eigenvalues --- 0.00822 0.00939 0.01130 0.01413 0.01505 Eigenvalues --- 0.01735 0.01832 0.01958 0.02091 0.02102 Eigenvalues --- 0.02140 0.02155 0.02164 0.02195 0.02207 Eigenvalues --- 0.02210 0.02216 0.02223 0.02248 0.02255 Eigenvalues --- 0.02270 0.02279 0.02288 0.02308 0.02472 Eigenvalues --- 0.02520 0.02688 0.02914 0.03679 0.03888 Eigenvalues --- 0.04917 0.05209 0.05316 0.05418 0.05613 Eigenvalues --- 0.05700 0.05970 0.06476 0.06681 0.06992 Eigenvalues --- 0.07574 0.08323 0.08499 0.09315 0.11979 Eigenvalues --- 0.13927 0.14759 0.15396 0.15901 0.15977 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16038 0.16051 0.16142 0.16279 0.17041 Eigenvalues --- 0.17373 0.18970 0.20408 0.21485 0.22002 Eigenvalues --- 0.22591 0.22831 0.23179 0.23698 0.24003 Eigenvalues --- 0.24272 0.24599 0.24821 0.24989 0.25195 Eigenvalues --- 0.25411 0.25844 0.26097 0.26532 0.26747 Eigenvalues --- 0.28456 0.29016 0.29556 0.29939 0.31809 Eigenvalues --- 0.32326 0.32718 0.33298 0.34495 0.34525 Eigenvalues --- 0.34599 0.34616 0.34739 0.34971 0.35056 Eigenvalues --- 0.35361 0.35489 0.35521 0.35583 0.35639 Eigenvalues --- 0.35715 0.35826 0.36008 0.36068 0.36183 Eigenvalues --- 0.36359 0.39897 0.41469 0.42019 0.42603 Eigenvalues --- 0.43203 0.43535 0.43985 0.45329 0.46027 Eigenvalues --- 0.46572 0.46867 0.47477 0.47723 0.47814 Eigenvalues --- 0.47973 0.48723 0.49745 0.50367 0.51770 Eigenvalues --- 0.52478 0.53568 0.55101 0.56339 0.60399 Eigenvalues --- 0.64756 0.64947 1.28253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.37429989D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82753 0.17247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55539 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45177 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 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1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 -0.00000 0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 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0.00000 -0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.822824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701335 2.596186 2 9 0 -3.549684 -0.999804 1.766532 3 9 0 -6.991865 -0.956870 -1.398967 4 8 0 -0.814835 0.236481 -1.265656 5 7 0 -2.119180 2.019124 0.700679 6 7 0 1.555769 -1.052694 0.249861 7 7 0 -1.848932 2.725758 -0.421595 8 7 0 -3.658743 3.572158 0.623525 9 7 0 8.633147 0.990329 -1.670468 10 6 0 -1.514149 -0.222370 -0.134594 11 6 0 -0.878719 -1.580859 0.288808 12 6 0 -1.367175 0.817513 1.004015 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818950 -2.561857 -0.886575 15 6 0 0.489496 -1.408410 0.897808 16 6 0 -3.943043 -0.806082 0.487343 17 6 0 -3.470918 -0.247500 -1.767021 18 6 0 2.659020 -0.984277 1.074835 19 6 0 -5.286138 -0.988398 0.208169 20 6 0 -4.810077 -0.419807 -2.100273 21 6 0 -3.203765 2.529764 1.300534 22 6 0 2.417578 -1.300394 2.383230 23 6 0 -5.695401 -0.787352 -1.100643 24 6 0 3.954069 -0.573988 0.498437 25 6 0 -2.799259 3.644592 -0.421964 26 6 0 5.152255 -0.726558 1.207353 27 6 0 3.990503 -0.017038 -0.785799 28 6 0 6.357684 -0.323855 0.655593 29 6 0 5.190535 0.387166 -1.349129 30 6 0 6.379745 0.236130 -0.627242 31 6 0 7.625944 0.652951 -1.204311 32 1 0 -1.530212 -1.997647 1.061662 33 1 0 -0.313022 1.081599 1.107504 34 1 0 -1.735190 0.429373 1.952606 35 1 0 -0.160325 -2.178863 -1.666838 36 1 0 -1.815102 -2.714648 -1.308511 37 1 0 -0.436390 -3.527074 -0.546714 38 1 0 -1.012711 1.183289 -1.366108 39 1 0 -2.758113 0.033313 -2.532456 40 1 0 -5.983039 -1.274853 0.985311 41 1 0 -5.163983 -0.273355 -3.113406 42 1 0 -3.613108 2.120648 2.212764 43 1 0 3.102491 -1.307221 3.218095 44 1 0 -2.866891 4.390563 -1.200578 45 1 0 5.152766 -1.174173 2.194907 46 1 0 3.064219 0.097089 -1.336127 47 1 0 7.280689 -0.446775 1.210505 48 1 0 5.210195 0.820053 -2.342820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755348 4.676627 0.000000 4 O 4.599899 4.266375 6.292659 0.000000 5 N 5.073730 3.506610 6.083430 2.957296 0.000000 6 N 2.560114 5.326231 8.705738 3.094920 4.810879 7 N 5.960642 4.643303 6.400529 2.824587 1.353463 8 N 7.159223 4.713936 5.975975 4.773212 2.188178 9 N 9.348040 12.813858 15.748215 9.486649 11.058629 10 C 3.851065 2.891727 5.669524 1.406728 2.467395 11 C 2.834488 3.107305 6.372480 2.392314 3.829917 12 C 3.663058 2.940649 6.368665 2.407090 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855133 14 C 3.920872 4.115324 6.398704 2.823901 5.019498 15 C 1.745048 4.151700 7.838994 3.014552 4.311848 16 C 5.234231 1.352252 3.588345 3.734384 3.369537 17 C 6.251300 3.613608 3.610504 2.745975 3.613077 18 C 2.534346 6.247134 9.962933 4.363006 5.656112 19 C 6.542560 2.333217 2.343797 4.864673 4.395155 20 C 7.400012 4.108183 2.353820 4.133915 4.586354 21 C 5.942855 3.576963 5.813229 4.189446 1.340487 22 C 1.715562 6.006570 10.146952 5.111247 5.867908 23 C 7.497674 3.587469 1.341101 4.989528 4.889829 24 C 3.981617 7.622053 11.115764 5.148916 6.606776 25 C 7.097824 5.188744 6.301264 4.032985 2.089253 26 C 4.705643 8.724166 12.422785 6.530649 7.789046 27 C 4.968936 8.020887 11.039550 4.835887 6.609371 28 C 6.079629 9.992348 13.521552 7.446489 8.794816 29 C 6.287199 9.382028 12.256419 6.007841 7.765110 30 C 6.759447 10.288403 13.446887 7.222850 8.784883 31 C 8.190485 11.681274 14.707473 8.451270 10.023116 32 H 2.775281 2.360254 6.080096 3.304467 4.075738 33 H 3.334531 3.904169 7.419211 2.568643 2.075250 34 H 3.346033 2.317231 6.386497 3.352830 2.059631 35 H 4.387967 4.966483 6.945139 2.534407 5.202436 36 H 4.787585 3.924964 5.467800 3.116333 5.151495 37 H 3.827545 4.629340 7.092709 3.850252 5.928582 38 H 5.212927 4.584273 6.350720 0.972466 2.488875 39 H 6.458440 4.491683 4.493319 2.328602 3.847706 40 H 6.948972 2.570443 2.608375 5.836207 5.085342 41 H 8.352830 5.191097 2.597624 4.752810 5.391987 42 H 5.822922 3.152835 5.825094 4.845598 2.128035 43 H 2.452447 6.815641 11.105675 6.150811 6.683397 44 H 8.043880 6.190800 6.756464 4.633741 3.130107 45 H 4.439306 8.714731 12.667092 7.041144 8.081526 46 H 4.898185 7.387379 10.111360 3.882198 5.891555 47 H 6.780267 10.858728 14.518104 8.493275 9.731295 48 H 7.108246 9.845513 12.366834 6.148319 8.026231 6 7 8 9 10 6 N 0.000000 7 N 5.130258 0.000000 8 N 6.979973 2.254791 0.000000 9 N 7.612547 10.697914 12.767881 0.000000 10 C 3.203380 2.980924 4.424079 10.334271 0.000000 11 C 2.491427 4.471346 5.864653 10.046161 1.558375 12 C 3.551060 2.430197 3.603350 10.353220 1.548996 13 C 4.652166 3.361864 4.203308 11.780235 1.536037 14 C 3.034526 5.407027 6.926108 10.127914 2.553816 15 C 1.297423 4.929545 6.487617 8.869557 2.546986 16 C 5.509460 4.205396 4.389573 12.885797 2.574306 17 C 5.475741 3.644348 4.509964 12.167576 2.548410 18 C 1.379284 6.027047 7.802494 6.864834 4.411186 19 C 6.842337 5.099602 4.860001 14.184186 3.864219 20 C 6.815253 4.634751 4.967940 13.523811 3.842657 21 C 6.049057 2.199935 1.323606 12.300780 3.533927 22 C 2.314159 6.502311 7.984986 7.766156 4.791664 23 C 7.380633 5.253415 5.111366 14.449641 4.328432 24 C 2.458209 6.738665 8.669549 5.389341 5.515956 25 C 6.440661 1.321884 1.355362 11.802702 4.085032 26 C 3.736022 7.974244 9.821074 4.831787 6.818795 27 C 2.841321 6.461778 8.566182 4.832346 5.546839 28 C 4.873829 8.820942 10.747500 3.509326 7.912044 29 C 4.223919 7.475522 9.609644 3.509791 6.841010 30 C 5.069627 8.599516 10.651983 2.595179 7.922531 31 C 6.470770 9.730490 11.798598 1.159993 9.244013 32 H 3.327947 4.961067 5.978740 10.940127 2.140769 33 H 2.963637 2.720371 4.198924 9.367998 2.164682 34 H 3.990774 3.305019 3.917092 10.997442 2.197733 35 H 2.808375 5.334541 7.110480 9.347135 2.829924 36 H 4.068585 5.512330 6.830498 11.091608 2.771299 37 H 3.275024 6.411617 7.883661 10.194423 3.500353 38 H 3.769360 1.992632 4.082502 9.652587 1.934928 39 H 5.246931 3.540001 4.826466 11.463843 2.713404 40 H 7.577854 5.922424 5.387648 15.027212 4.725768 41 H 7.554734 5.218246 5.569414 13.929815 4.711391 42 H 6.374981 3.227743 2.152823 12.896816 3.924979 43 H 3.356716 7.350432 8.732377 7.730779 5.807821 44 H 7.161895 2.101102 2.150388 12.001385 4.923960 45 H 4.091008 8.430855 10.131120 5.633759 7.126027 46 H 2.472404 5.646709 7.817580 5.650010 4.744174 47 H 5.836495 9.801974 11.669084 3.492050 8.899934 48 H 4.856337 7.560032 9.748402 3.492513 7.153999 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526739 2.528210 0.000000 14 C 1.532140 3.910885 3.075546 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166982 3.088382 1.393890 3.838014 4.492068 17 C 3.567040 3.638493 1.394848 3.628274 4.912627 18 C 3.672784 4.411542 5.890143 4.293269 2.217670 19 C 4.447793 4.387820 2.448942 4.861071 5.831806 20 C 4.744610 4.798035 2.438513 4.689407 6.168573 21 C 4.829767 2.528397 3.456408 6.032859 5.414016 22 C 3.915461 4.551056 6.181978 4.770537 2.436318 23 C 5.075495 5.073334 2.792495 5.193695 6.529354 24 C 4.941010 5.523362 7.021051 5.352718 3.585948 25 C 5.612398 3.475149 4.082748 6.531270 6.171753 26 C 6.160049 6.702870 8.326526 6.588485 4.722506 27 C 5.225863 5.710046 7.008857 5.442159 4.126439 28 C 7.353918 7.816493 9.424266 7.674047 5.972483 29 C 6.587246 6.980405 8.277334 6.710037 5.511133 30 C 7.538296 7.938122 9.403704 7.727690 6.302803 31 C 8.919002 9.261748 10.705435 9.041691 7.719909 32 H 1.093370 2.820466 2.635075 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184147 2.624529 34 H 2.746416 1.088995 2.863249 4.224677 3.072339 35 H 2.167544 4.191445 3.541559 1.090542 2.755589 36 H 2.171110 4.245536 2.704411 1.092564 3.447502 37 H 2.163678 4.706012 4.018103 1.092474 2.726288 38 H 3.224472 2.424237 2.713672 3.780690 3.754843 39 H 3.754625 3.880246 2.130405 3.633757 4.938850 40 H 5.160702 5.067992 3.424296 5.641645 6.474504 41 H 5.625666 5.706041 3.422494 5.392155 7.024245 42 H 4.987950 2.864167 3.752800 6.272087 5.569086 43 H 4.950316 5.421674 7.181543 5.813787 3.495957 44 H 6.467533 4.458258 4.880726 7.254571 7.021156 45 H 6.338566 6.920597 8.607333 6.861675 4.845970 46 H 4.582869 5.062858 6.147760 4.727694 3.726418 47 H 8.289246 8.742231 10.415550 8.629916 6.866063 48 H 7.054411 7.379912 8.513125 7.064598 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630545 6.796700 0.000000 19 C 1.383865 2.783043 7.992288 0.000000 20 C 2.756213 1.390717 8.135560 2.424631 0.000000 21 C 3.512218 4.146620 6.838981 4.231667 4.779717 22 C 6.655541 7.280629 1.367524 8.010960 8.550802 23 C 2.364912 2.384077 8.635267 1.385967 1.384972 24 C 7.900530 7.769770 1.475712 9.254049 9.142610 25 C 4.684397 4.172371 7.311610 5.295869 4.835229 26 C 9.124098 9.134304 2.510020 10.489375 10.501549 27 C 8.073700 7.529190 2.484021 9.380170 8.907315 28 C 10.313380 10.123058 3.780481 11.671349 11.503168 29 C 9.392482 8.694723 3.763646 10.680732 10.061196 30 C 10.434963 9.928170 4.269691 11.759686 11.305405 31 C 11.782696 11.147546 5.704854 13.092402 12.514318 32 H 2.751622 3.851078 4.310076 3.981711 4.821299 33 H 4.138235 4.472326 3.619661 5.461280 5.724294 34 H 2.923689 4.160112 4.698719 4.202663 5.157699 35 H 4.564425 3.834087 4.110050 5.586306 4.990224 36 H 3.375773 3.006456 5.356519 4.162733 3.855263 37 H 4.557377 4.631750 4.321667 5.525828 5.585498 38 H 3.997464 2.872398 4.913060 5.045469 4.186753 39 H 3.350795 1.082976 6.587364 3.865984 2.145380 40 H 2.151582 3.865429 8.647406 1.082440 3.409952 41 H 3.839256 2.163306 8.902031 3.399863 1.083115 42 H 3.413456 4.633253 7.090489 4.060000 5.146740 43 H 7.572826 8.317697 2.212357 8.917982 9.575033 44 H 5.568868 4.711404 8.037543 6.063872 5.265460 45 H 9.262019 9.535383 2.740327 10.627905 10.875471 46 H 7.296744 6.558386 2.673252 8.561051 7.928154 47 H 11.252742 11.158065 4.654797 12.618367 12.535892 48 H 9.717813 8.765440 4.630817 10.952217 10.099600 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793450 8.844264 0.000000 24 C 7.842909 2.537896 9.783397 0.000000 25 C 2.091283 7.716047 5.337637 8.015672 0.000000 26 C 8.968577 3.031573 11.090635 1.400531 9.218904 27 C 7.911793 3.763488 9.721586 1.400280 7.722744 28 C 9.999019 4.411666 12.189177 2.421699 10.037893 29 C 9.059565 4.946480 10.951933 2.422017 8.677976 30 C 10.040953 5.207938 12.127687 2.794163 9.793563 31 C 11.272944 6.619146 13.399382 4.229349 10.874136 32 H 4.832731 4.221107 4.846564 5.693976 5.970467 33 H 3.238956 3.841555 6.110556 4.617359 3.884530 34 H 2.644533 4.519182 5.146458 5.957265 4.136237 35 H 6.343421 4.880609 5.735324 4.918565 6.513548 36 H 6.019913 5.791774 4.337556 6.413332 6.495726 37 H 6.910569 4.657018 5.955678 5.393440 7.551920 38 H 3.704685 5.656245 5.087385 5.588690 3.184520 39 H 4.595943 7.261578 3.369160 7.389758 4.182966 40 H 4.722165 8.516173 2.161388 9.973685 6.026426 41 H 5.584156 9.420610 2.144251 9.811966 5.309057 42 H 1.080325 6.935543 4.875560 8.213535 3.150643 43 H 7.626817 1.079885 9.814513 2.942679 8.520629 44 H 3.135541 8.553144 5.900954 8.605749 1.080410 45 H 9.184261 2.744568 11.344294 2.162199 9.659359 46 H 7.222015 4.025509 8.807305 2.146579 6.913815 47 H 10.899158 5.074820 13.184699 3.404353 11.000436 48 H 9.326942 5.884773 11.093186 3.404988 8.707414 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788421 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719988 3.720278 2.453951 2.454145 1.435186 32 H 6.803841 6.149326 8.073745 7.527794 8.391041 33 H 5.757487 4.828243 6.832118 6.066830 6.965436 34 H 7.023423 6.362523 8.230686 7.672607 8.517343 35 H 6.212380 4.762257 7.163740 5.942823 7.048792 36 H 7.669820 6.423035 8.738880 7.661714 8.736518 37 H 6.492503 5.654635 7.606944 6.901263 7.786391 38 H 6.948167 5.177808 7.789832 6.254148 7.489423 39 H 8.782795 6.971166 9.663797 8.044034 9.336564 40 H 11.150995 10.207373 12.381702 11.535193 12.558735 41 H 11.193709 9.449236 12.122570 10.524495 11.819401 42 H 9.270869 8.448431 10.383500 9.653817 10.558133 43 H 2.929468 4.299338 4.257900 5.300039 5.282892 44 H 9.812734 8.162281 10.524442 8.998409 10.153241 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392282 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872367 1.083963 3.408214 2.157631 48 H 3.872866 2.147716 3.408186 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279819 3.311405 0.000000 34 H 9.881646 2.593496 1.778245 0.000000 35 H 8.298137 3.058454 4.283795 4.731116 0.000000 36 H 10.024217 2.492583 4.743929 4.530577 1.775881 37 H 9.105288 2.474362 4.898114 4.856640 1.774419 38 H 8.656431 4.034876 2.572676 3.479113 3.481532 39 H 10.486971 4.306997 4.508512 4.617252 3.520159 40 H 13.918164 4.511755 6.141408 4.678063 6.461821 41 H 12.964756 5.797299 6.571438 6.157510 5.546180 42 H 11.838362 4.756453 3.632050 2.540605 6.742315 43 H 6.622808 5.156435 4.671914 5.293427 5.938712 44 H 11.138641 6.907507 4.774801 5.187903 7.120410 45 H 4.583631 6.828217 6.012137 7.076299 6.644653 46 H 4.597357 5.589821 4.283264 5.827564 3.960683 47 H 2.675805 8.947588 7.746676 9.088697 8.163817 48 H 2.675812 8.059963 6.517597 8.175676 6.188128 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980083 4.815711 0.000000 39 H 3.152554 4.691473 2.393583 0.000000 40 H 4.970546 6.179394 6.022939 4.948346 0.000000 41 H 4.520239 6.286869 4.733700 2.493944 4.298062 42 H 6.245982 7.042941 4.522061 5.254056 4.318870 43 H 6.830354 5.623630 6.644731 8.319408 9.355919 44 H 7.183448 8.308058 3.708367 4.557560 6.825351 45 H 7.949729 6.655171 7.500105 9.294514 11.201760 46 H 5.631554 5.100196 4.219252 5.944310 9.440560 47 H 9.706807 8.492901 8.836092 10.724634 13.291460 48 H 7.932131 7.348975 6.309554 8.009298 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041900 0.000000 43 H 10.463813 7.606592 0.000000 44 H 5.539645 4.166565 9.360712 0.000000 45 H 11.637224 9.364652 2.295266 10.334916 0.000000 46 H 8.426106 7.827906 4.765972 7.323275 4.294920 47 H 13.175588 11.237037 4.714671 11.497240 2.454834 48 H 10.460062 10.014768 6.315971 8.904637 4.956934 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290094370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868925974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3155 2853. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3697 253. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003528 -0.000002270 2 9 0.000000240 -0.000002200 -0.000000489 3 9 -0.000000321 0.000001943 0.000000466 4 8 -0.000000148 0.000001343 0.000000467 5 7 0.000000389 -0.000000992 0.000003285 6 7 0.000000312 -0.000000231 -0.000002006 7 7 0.000000767 0.000000911 0.000004555 8 7 -0.000000444 -0.000000539 0.000005755 9 7 -0.000000162 0.000002013 -0.000000704 10 6 -0.000000072 0.000000222 0.000000176 11 6 0.000000011 -0.000000612 -0.000001635 12 6 0.000000180 -0.000001101 0.000001659 13 6 -0.000000239 0.000000660 -0.000000286 14 6 -0.000000268 0.000001142 -0.000003205 15 6 -0.000000085 -0.000001140 -0.000001550 16 6 -0.000000212 -0.000000641 -0.000000017 17 6 -0.000000150 0.000002332 0.000001021 18 6 -0.000000156 -0.000001837 -0.000001898 19 6 0.000000549 -0.000000172 0.000000550 20 6 -0.000000512 0.000002874 0.000000615 21 6 0.000000548 -0.000001615 0.000003690 22 6 0.000000481 -0.000003107 -0.000001915 23 6 -0.000000443 0.000001697 0.000000105 24 6 0.000000170 -0.000000660 -0.000001462 25 6 -0.000000443 0.000000184 0.000005835 26 6 0.000000540 -0.000001864 -0.000001764 27 6 -0.000000172 0.000001042 -0.000001225 28 6 0.000000270 -0.000001248 -0.000001384 29 6 -0.000000477 0.000001662 -0.000000684 30 6 -0.000000165 0.000000706 -0.000001218 31 6 -0.000000501 0.000001173 -0.000000569 32 1 0.000000386 -0.000001267 -0.000002328 33 1 0.000000265 -0.000001533 0.000001690 34 1 0.000000520 -0.000002538 0.000001038 35 1 -0.000000404 0.000002156 -0.000002763 36 1 -0.000000288 0.000001808 -0.000002971 37 1 -0.000000275 0.000000732 -0.000004383 38 1 -0.000000362 0.000001742 0.000001945 39 1 -0.000000522 0.000003371 0.000000793 40 1 0.000000110 -0.000001196 -0.000000199 41 1 -0.000000785 0.000004195 0.000000859 42 1 0.000000602 -0.000002749 0.000003577 43 1 0.000000683 -0.000004381 -0.000002367 44 1 -0.000000069 0.000001592 0.000006577 45 1 0.000000485 -0.000003035 -0.000002748 46 1 -0.000000209 0.000001647 -0.000000415 47 1 0.000000264 -0.000001861 -0.000002151 48 1 -0.000000537 0.000002899 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001818 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 0.000000176 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= -1.18D-11 DEPred=-4.82D-11 R= 2.45D-01 Trust test= 2.45D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00180 0.00261 0.00320 0.00499 0.00585 Eigenvalues --- 0.00792 0.00951 0.01136 0.01473 0.01501 Eigenvalues --- 0.01706 0.01820 0.01965 0.02098 0.02103 Eigenvalues --- 0.02150 0.02162 0.02177 0.02193 0.02197 Eigenvalues --- 0.02213 0.02215 0.02222 0.02241 0.02254 Eigenvalues --- 0.02266 0.02279 0.02288 0.02310 0.02475 Eigenvalues --- 0.02514 0.02694 0.02903 0.03833 0.03894 Eigenvalues --- 0.04950 0.05263 0.05446 0.05561 0.05616 Eigenvalues --- 0.05717 0.06015 0.06526 0.06656 0.07057 Eigenvalues --- 0.07525 0.08347 0.08486 0.09313 0.12171 Eigenvalues --- 0.14583 0.15220 0.15493 0.15794 0.15959 Eigenvalues --- 0.16001 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16033 0.16045 0.16153 0.16396 0.16968 Eigenvalues --- 0.17448 0.19395 0.20422 0.21952 0.22216 Eigenvalues --- 0.22808 0.23046 0.23191 0.23675 0.23891 Eigenvalues --- 0.24242 0.24692 0.24795 0.24916 0.25155 Eigenvalues --- 0.25622 0.25836 0.26253 0.26646 0.27180 Eigenvalues --- 0.28509 0.29124 0.29286 0.30030 0.31875 Eigenvalues --- 0.32520 0.32745 0.34005 0.34504 0.34528 Eigenvalues --- 0.34600 0.34642 0.34772 0.34882 0.35061 Eigenvalues --- 0.35381 0.35490 0.35538 0.35587 0.35646 Eigenvalues --- 0.35722 0.35827 0.35989 0.36058 0.36218 Eigenvalues --- 0.36552 0.40367 0.41438 0.41998 0.42629 Eigenvalues --- 0.42895 0.43520 0.44164 0.45788 0.46162 Eigenvalues --- 0.46678 0.46915 0.47407 0.47749 0.47870 Eigenvalues --- 0.48000 0.48812 0.49767 0.50169 0.51848 Eigenvalues --- 0.52438 0.53563 0.55269 0.56429 0.60810 Eigenvalues --- 0.64533 0.65839 1.28578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.84560694D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.38515 0.52020 0.09466 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55539 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45177 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 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D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.027114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763183 -1.701313 2.596197 2 9 0 -3.549697 -0.999808 1.766527 3 9 0 -6.991854 -0.956875 -1.398998 4 8 0 -0.814830 0.236494 -1.265637 5 7 0 -2.119194 2.019127 0.700696 6 7 0 1.555773 -1.052687 0.249865 7 7 0 -1.848931 2.725775 -0.421565 8 7 0 -3.658784 3.572135 0.623517 9 7 0 8.633152 0.990295 -1.670494 10 6 0 -1.514149 -0.222362 -0.134581 11 6 0 -0.878715 -1.580850 0.288821 12 6 0 -1.367187 0.817518 1.004034 13 6 0 -2.998761 -0.433019 -0.467692 14 6 0 -0.818944 -2.561848 -0.886562 15 6 0 0.489500 -1.408395 0.897818 16 6 0 -3.943047 -0.806084 0.487336 17 6 0 -3.470905 -0.247495 -1.767023 18 6 0 2.659025 -0.984267 1.074837 19 6 0 -5.286139 -0.988402 0.208151 20 6 0 -4.810061 -0.419803 -2.100286 21 6 0 -3.203803 2.529744 1.300529 22 6 0 2.417585 -1.300374 2.383235 23 6 0 -5.695392 -0.787354 -1.100664 24 6 0 3.954075 -0.573986 0.498433 25 6 0 -2.799277 3.644589 -0.421951 26 6 0 5.152262 -0.726562 1.207346 27 6 0 3.990507 -0.017040 -0.785805 28 6 0 6.357692 -0.323869 0.655580 29 6 0 5.190540 0.387155 -1.349141 30 6 0 6.379751 0.236112 -0.627257 31 6 0 7.625950 0.652924 -1.204332 32 1 0 -1.530206 -1.997638 1.061675 33 1 0 -0.313036 1.081608 1.107531 34 1 0 -1.735206 0.429372 1.952620 35 1 0 -0.160317 -2.178856 -1.666823 36 1 0 -1.815097 -2.714636 -1.308499 37 1 0 -0.436389 -3.527065 -0.546699 38 1 0 -1.012707 1.183302 -1.366087 39 1 0 -2.758095 0.033322 -2.532452 40 1 0 -5.983046 -1.274861 0.985287 41 1 0 -5.163960 -0.273350 -3.113422 42 1 0 -3.613159 2.120615 2.212747 43 1 0 3.102500 -1.307197 3.218098 44 1 0 -2.866902 4.390565 -1.200561 45 1 0 5.152774 -1.174176 2.194900 46 1 0 3.064222 0.097091 -1.336130 47 1 0 7.280698 -0.446794 1.210488 48 1 0 5.210198 0.820038 -2.342833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447628 0.000000 3 F 8.755361 4.676626 0.000000 4 O 4.599889 4.266377 6.292657 0.000000 5 N 5.073725 3.506609 6.083430 2.957298 0.000000 6 N 2.560114 5.326245 8.705736 3.094914 4.810891 7 N 5.960631 4.643309 6.400541 2.824595 1.353463 8 N 7.159225 4.713919 5.975939 4.773204 2.188179 9 N 9.348039 12.813878 15.748206 9.486648 11.058661 10 C 3.851062 2.891729 5.669524 1.406728 2.467396 11 C 2.834488 3.107309 6.372483 2.392313 3.829917 12 C 3.663054 2.940650 6.368666 2.407092 1.449619 13 C 5.014798 2.369919 4.133588 2.419611 2.855134 14 C 3.920874 4.115320 6.398698 2.823904 5.019499 15 C 1.745048 4.151712 7.838998 3.014545 4.311850 16 C 5.234245 1.352251 3.588345 3.734384 3.369537 17 C 6.251301 3.613608 3.610504 2.745973 3.613078 18 C 2.534346 6.247152 9.962935 4.362997 5.656124 19 C 6.542576 2.333216 2.343797 4.864672 4.395154 20 C 7.400018 4.108183 2.353820 4.133913 4.586355 21 C 5.942859 3.576945 5.813199 4.189438 1.340487 22 C 1.715562 6.006590 10.146961 5.111237 5.867912 23 C 7.497686 3.587469 1.341101 4.989526 4.889829 24 C 3.981617 7.622072 11.115764 5.148910 6.606795 25 C 7.097817 5.188738 6.301253 4.032982 2.089253 26 C 4.705642 8.724188 12.422786 6.530644 7.789068 27 C 4.968937 8.020905 11.039544 4.835885 6.609396 28 C 6.079628 9.992370 13.521551 7.446486 8.794843 29 C 6.287200 9.382047 12.256411 6.007840 7.765138 30 C 6.759446 10.288423 13.446881 7.222848 8.784912 31 C 8.190484 11.681293 14.707465 8.451268 10.023146 32 H 2.775283 2.360260 6.080106 3.304466 4.075735 33 H 3.334519 3.904170 7.419212 2.568646 2.075250 34 H 3.346036 2.317232 6.386499 3.352831 2.059631 35 H 4.387965 4.966483 6.945132 2.534414 5.202442 36 H 4.787588 3.924954 5.467790 3.116335 5.151491 37 H 3.827549 4.629334 7.092701 3.850256 5.928581 38 H 5.212915 4.584274 6.350719 0.972466 2.488878 39 H 6.458435 4.491683 4.493319 2.328600 3.847709 40 H 6.948992 2.570443 2.608375 5.836207 5.085342 41 H 8.352834 5.191097 2.597624 4.752808 5.391989 42 H 5.822932 3.152805 5.825051 4.845587 2.128035 43 H 2.452447 6.815664 11.105687 6.150800 6.683400 44 H 8.043871 6.190795 6.756457 4.633739 3.130106 45 H 4.439305 8.714753 12.667095 7.041137 8.081544 46 H 4.898187 7.387395 10.111353 3.882196 5.891578 47 H 6.780267 10.858751 14.518104 8.493271 9.731322 48 H 7.108247 9.845530 12.366823 6.148320 8.026262 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.979986 2.254793 0.000000 9 N 7.612546 10.697934 12.767932 0.000000 10 C 3.203382 2.980931 4.424069 10.334278 0.000000 11 C 2.491426 4.471351 5.864645 10.046160 1.558375 12 C 3.551074 2.430196 3.603350 10.353248 1.548997 13 C 4.652166 3.361877 4.203288 11.780236 1.536037 14 C 3.034520 5.407037 6.926094 10.127902 2.553816 15 C 1.297424 4.929543 6.487618 8.869556 2.546985 16 C 5.509466 4.205407 4.389550 12.885806 2.574307 17 C 5.475734 3.644363 4.509939 12.167566 2.548410 18 C 1.379284 6.027047 7.802513 6.864833 4.411187 19 C 6.842341 5.099613 4.859970 14.184190 3.864220 20 C 6.815247 4.634766 4.967908 13.523797 3.842657 21 C 6.049071 2.199935 1.323606 12.300829 3.533916 22 C 2.314160 6.502302 7.984999 7.766155 4.791663 23 C 7.380632 5.253428 5.111332 14.449635 4.328433 24 C 2.458210 6.738672 8.669579 5.389340 5.515960 25 C 6.440667 1.321884 1.355363 11.802736 4.085028 26 C 3.736023 7.974252 9.821110 4.831787 6.818799 27 C 2.841322 6.461791 8.566214 4.832345 5.546845 28 C 4.873829 8.820954 10.747542 3.509326 7.912050 29 C 4.223920 7.475540 9.609684 3.509790 6.841017 30 C 5.069627 8.599532 10.652027 2.595179 7.922537 31 C 6.470769 9.730509 11.798646 1.159993 9.244019 32 H 3.327947 4.961070 5.978729 10.940126 2.140769 33 H 2.963655 2.720366 4.198931 9.368034 2.164683 34 H 3.990791 3.305019 3.917094 10.997475 2.197734 35 H 2.808365 5.334555 7.110473 9.347119 2.829928 36 H 4.068579 5.512338 6.830473 11.091595 2.771296 37 H 3.275022 6.411625 7.883646 10.194412 3.500352 38 H 3.769355 1.992640 4.082496 9.652591 1.934927 39 H 5.246919 3.540017 4.826446 11.463825 2.713404 40 H 7.577862 5.922434 5.387619 15.027221 4.725770 41 H 7.554725 5.218261 5.569382 13.929794 4.711392 42 H 6.374999 3.227742 2.152822 12.896873 3.924963 43 H 3.356717 7.350420 8.732394 7.730777 5.807820 44 H 7.161897 2.101101 2.150388 12.001413 4.923957 45 H 4.091007 8.430859 10.131154 5.633759 7.126029 46 H 2.472406 5.646723 7.817606 5.650009 4.744181 47 H 5.836495 9.801986 11.669130 3.492051 8.899939 48 H 4.856337 7.560054 9.748442 3.492512 7.154007 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075542 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166986 3.088384 1.393891 3.838009 4.492076 17 C 3.567041 3.638494 1.394848 3.628269 4.912624 18 C 3.672783 4.411556 5.890145 4.293264 2.217670 19 C 4.447796 4.387820 2.448942 4.861065 5.831813 20 C 4.744612 4.798036 2.438513 4.689402 6.168573 21 C 4.829758 2.528396 3.456387 6.032845 5.414019 22 C 3.915461 4.551061 6.181981 4.770536 2.436318 23 C 5.075498 5.073335 2.792495 5.193690 6.529358 24 C 4.941009 5.523381 7.021054 5.352712 3.585949 25 C 5.612394 3.475147 4.082742 6.531266 6.171750 26 C 6.160047 6.702890 8.326529 6.588477 4.722505 27 C 5.225864 5.710070 7.008859 5.442153 4.126440 28 C 7.353917 7.816517 9.424269 7.674038 5.972483 29 C 6.587247 6.980431 8.277335 6.710030 5.511134 30 C 7.538295 7.938148 9.403706 7.727680 6.302803 31 C 8.919001 9.261775 10.705437 9.041680 7.719908 32 H 1.093369 2.820461 2.635080 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184151 2.624531 34 H 2.746415 1.088995 2.863250 4.224676 3.072347 35 H 2.167545 4.191452 3.541556 1.090542 2.755586 36 H 2.171109 4.245532 2.704403 1.092563 3.447502 37 H 2.163677 4.706013 4.018098 1.092474 2.726290 38 H 3.224471 2.424238 2.713672 3.780693 3.754836 39 H 3.754623 3.880247 2.130405 3.633753 4.938843 40 H 5.160706 5.067994 3.424296 5.641640 6.474514 41 H 5.625667 5.706042 3.422494 5.392151 7.024242 42 H 4.987937 2.864165 3.752771 6.272066 5.569090 43 H 4.950316 5.421678 7.181547 5.813786 3.495956 44 H 6.467529 4.458256 4.880722 7.254569 7.021151 45 H 6.338564 6.920614 8.607336 6.861666 4.845968 46 H 4.582871 5.062881 6.147761 4.727690 3.726420 47 H 8.289245 8.742255 10.415553 8.629906 6.866063 48 H 7.054412 7.379940 8.513126 7.064591 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630555 6.796694 0.000000 19 C 1.383865 2.783043 7.992296 0.000000 20 C 2.756214 1.390717 8.135556 2.424631 0.000000 21 C 3.512194 4.146597 6.839003 4.231639 4.779690 22 C 6.655553 7.280626 1.367524 8.010973 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900539 7.769763 1.475712 9.254057 9.142603 25 C 4.684390 4.172364 7.311617 5.295859 4.835220 26 C 9.124110 9.134298 2.510020 10.489384 10.501544 27 C 8.073708 7.529182 2.484021 9.380174 8.907305 28 C 10.313392 10.123051 3.780481 11.671358 11.503161 29 C 9.392490 8.694713 3.763646 10.680736 10.061184 30 C 10.434972 9.928161 4.269690 11.759692 11.305395 31 C 11.782704 11.147536 5.704853 13.092406 12.514306 32 H 2.751630 3.851084 4.310076 3.981720 4.821308 33 H 4.138236 4.472327 3.619676 5.461280 5.724296 34 H 2.923691 4.160113 4.698739 4.202664 5.157701 35 H 4.564422 3.834083 4.110040 5.586301 4.990218 36 H 3.375762 3.006449 5.356513 4.162722 3.855256 37 H 4.557369 4.631745 4.321665 5.525820 5.585492 38 H 3.997465 2.872397 4.913052 5.045468 4.186752 39 H 3.350796 1.082977 6.587352 3.865984 2.145380 40 H 2.151582 3.865429 8.647419 1.082440 3.409952 41 H 3.839257 2.163306 8.902023 3.399864 1.083115 42 H 3.413420 4.633222 7.090517 4.059957 5.146703 43 H 7.572840 8.317696 2.212357 8.917998 9.575035 44 H 5.568864 4.711400 8.037544 6.063866 5.265455 45 H 9.262031 9.535377 2.740327 10.627916 10.875467 46 H 7.296751 6.558376 2.673253 8.561054 7.928143 47 H 11.252755 11.158059 4.654798 12.618376 12.535885 48 H 9.717820 8.765429 4.630817 10.952218 10.099586 21 22 23 24 25 21 C 0.000000 22 C 6.887819 0.000000 23 C 4.793421 8.844272 0.000000 24 C 7.842940 2.537896 9.783397 0.000000 25 C 2.091282 7.716047 5.337626 8.015687 0.000000 26 C 8.968614 3.031573 11.090636 1.400532 9.218923 27 C 7.911826 3.763488 9.721583 1.400280 7.722764 28 C 9.999062 4.411666 12.189177 2.421699 10.037918 29 C 9.059604 4.946479 10.951928 2.422017 8.678003 30 C 10.040997 5.207937 12.127683 2.794162 9.793591 31 C 11.272991 6.619144 13.399377 4.229347 10.874168 32 H 4.832718 4.221108 4.846573 5.693976 5.970462 33 H 3.238962 3.841556 6.110557 4.617383 3.884531 34 H 2.644534 4.519195 5.146459 5.957290 4.136237 35 H 6.343413 4.880603 5.735318 4.918553 6.513549 36 H 6.019888 5.791773 4.337546 6.413325 6.495716 37 H 6.910554 4.657020 5.955671 5.393436 7.551915 38 H 3.704679 5.656233 5.087384 5.588687 3.184519 39 H 4.595924 7.261569 3.369160 7.389744 4.182961 40 H 4.722138 8.516192 2.161388 9.973697 6.026417 41 H 5.584130 9.420607 2.144251 9.811954 5.309048 42 H 1.080325 6.935568 4.875517 8.213573 3.150641 43 H 7.626837 1.079885 9.814523 2.942678 8.520629 44 H 3.135540 8.553138 5.900947 8.605758 1.080410 45 H 9.184296 2.744568 11.344298 2.162199 9.659375 46 H 7.222043 4.025509 8.807300 2.146580 6.913833 47 H 10.899204 5.074820 13.184701 3.404353 11.000462 48 H 9.326982 5.884773 11.093178 3.404988 8.707443 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454144 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757511 4.828275 6.832147 6.066865 6.965469 34 H 7.023449 6.362551 8.230716 7.672637 8.517373 35 H 6.212367 4.762246 7.163726 5.942811 7.048778 36 H 7.669811 6.423027 8.738870 7.661704 8.736506 37 H 6.492496 5.654631 7.606936 6.901257 7.786383 38 H 6.948164 5.177809 7.789832 6.254151 7.489425 39 H 8.782782 6.971151 9.663783 8.044018 9.336548 40 H 11.151011 10.207382 12.381717 11.535201 12.558746 41 H 11.193698 9.449220 12.122557 10.524477 11.819384 42 H 9.270915 8.448469 10.383552 9.653862 10.558184 43 H 2.929468 4.299337 4.257899 5.300039 5.282891 44 H 9.812747 8.162295 10.524460 8.998429 10.153263 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279854 3.311399 0.000000 34 H 9.881678 2.593489 1.778245 0.000000 35 H 8.298122 3.058454 4.283805 4.731120 0.000000 36 H 10.024204 2.492584 4.743929 4.530571 1.775881 37 H 9.105278 2.474359 4.898118 4.856636 1.774419 38 H 8.656434 4.034875 2.572678 3.479114 3.481539 39 H 10.486953 4.307001 4.508513 4.617253 3.520155 40 H 13.918173 4.511765 6.141409 4.678065 6.461816 41 H 12.964737 5.797307 6.571439 6.157512 5.546174 42 H 11.838417 4.756434 3.632059 2.540605 6.742302 43 H 6.622806 5.156436 4.671913 5.293440 5.938706 44 H 11.138667 6.907503 4.774800 5.187903 7.120413 45 H 4.583630 6.828215 6.012156 7.076322 6.644639 46 H 4.597356 5.589824 4.283296 5.827589 3.960675 47 H 2.675805 8.947586 7.746703 9.088727 8.163802 48 H 2.675811 8.059965 6.517634 8.175707 6.188117 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980084 4.815714 0.000000 39 H 3.152551 4.691470 2.393583 0.000000 40 H 4.970534 6.179386 6.022939 4.948347 0.000000 41 H 4.520234 6.286864 4.733700 2.493945 4.298062 42 H 6.245947 7.042918 4.522053 5.254031 4.318828 43 H 6.830354 5.623633 6.644718 8.319398 9.355942 44 H 7.183441 8.308056 3.708365 4.557558 6.825345 45 H 7.949720 6.655163 7.500100 9.294501 11.201777 46 H 5.631547 5.100194 4.219254 5.944294 9.440566 47 H 9.706796 8.492892 8.836092 10.724620 13.291476 48 H 7.932121 7.348969 6.309560 8.009281 11.863967 41 42 43 44 45 41 H 0.000000 42 H 6.041864 0.000000 43 H 10.463811 7.606623 0.000000 44 H 5.539640 4.166563 9.360705 0.000000 45 H 11.637215 9.364697 2.295268 10.334926 0.000000 46 H 8.426089 7.827937 4.765971 7.323287 4.294920 47 H 13.175576 11.237092 4.714672 11.497260 2.454834 48 H 10.460041 10.014812 6.315970 8.904661 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287969977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866801052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2968. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2968. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3164 2912. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000411 -0.000003333 -0.000002387 2 9 0.000000421 -0.000002253 -0.000000337 3 9 -0.000000334 0.000002027 0.000000489 4 8 -0.000000204 0.000001676 0.000000741 5 7 0.000000220 -0.000000829 0.000003317 6 7 -0.000000006 -0.000000379 -0.000001389 7 7 -0.000000327 0.000000403 0.000003922 8 7 0.000000525 -0.000000922 0.000005554 9 7 -0.000000612 0.000001847 -0.000000438 10 6 -0.000000057 0.000000103 0.000000250 11 6 0.000000055 -0.000000268 -0.000001881 12 6 0.000000313 -0.000001364 0.000001397 13 6 -0.000000077 0.000000686 0.000000175 14 6 -0.000000261 0.000001153 -0.000003113 15 6 0.000000303 -0.000001407 -0.000001839 16 6 0.000000153 -0.000000580 0.000000118 17 6 -0.000000446 0.000002454 0.000000524 18 6 0.000000280 -0.000001388 -0.000001868 19 6 -0.000000134 -0.000000154 -0.000000156 20 6 -0.000000575 0.000002833 0.000000741 21 6 0.000000336 -0.000001663 0.000004263 22 6 0.000000610 -0.000003364 -0.000002209 23 6 -0.000000162 0.000001562 0.000000389 24 6 0.000000167 -0.000000845 -0.000001557 25 6 0.000000123 0.000000805 0.000005629 26 6 0.000000154 -0.000001722 -0.000002209 27 6 -0.000000209 0.000000882 -0.000000682 28 6 -0.000000047 -0.000001116 -0.000001758 29 6 -0.000000339 0.000001541 -0.000000463 30 6 -0.000000226 0.000000597 -0.000000992 31 6 0.000000295 0.000001512 -0.000001014 32 1 0.000000180 -0.000001446 -0.000002085 33 1 0.000000328 -0.000001490 0.000001597 34 1 0.000000412 -0.000002563 0.000001101 35 1 -0.000000451 0.000002170 -0.000002677 36 1 -0.000000403 0.000001723 -0.000003065 37 1 -0.000000191 0.000000690 -0.000004455 38 1 -0.000000276 0.000001859 0.000001896 39 1 -0.000000574 0.000003373 0.000000793 40 1 0.000000229 -0.000001162 -0.000000184 41 1 -0.000000694 0.000004216 0.000000983 42 1 0.000000527 -0.000002826 0.000003818 43 1 0.000000738 -0.000004343 -0.000002320 44 1 -0.000000182 0.000001648 0.000006551 45 1 0.000000476 -0.000003098 -0.000002541 46 1 -0.000000326 0.000001625 -0.000000472 47 1 0.000000332 -0.000001807 -0.000002137 48 1 -0.000000475 0.000002937 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000071 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 75 DE= -6.46D-11 DEPred=-8.03D-11 R= 8.04D-01 Trust test= 8.04D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00306 0.00323 0.00485 0.00616 Eigenvalues --- 0.00797 0.00932 0.01155 0.01469 0.01482 Eigenvalues --- 0.01734 0.01855 0.01970 0.02091 0.02101 Eigenvalues --- 0.02143 0.02158 0.02165 0.02196 0.02205 Eigenvalues --- 0.02213 0.02215 0.02230 0.02241 0.02253 Eigenvalues --- 0.02268 0.02278 0.02288 0.02311 0.02469 Eigenvalues --- 0.02513 0.02691 0.02952 0.03799 0.03943 Eigenvalues --- 0.04955 0.05257 0.05313 0.05520 0.05612 Eigenvalues --- 0.05700 0.06004 0.06503 0.06597 0.06989 Eigenvalues --- 0.07645 0.08298 0.08407 0.09311 0.12173 Eigenvalues --- 0.14634 0.14989 0.15453 0.15944 0.15978 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16037 0.16068 0.16166 0.16345 0.17100 Eigenvalues --- 0.17384 0.19390 0.20081 0.22001 0.22155 Eigenvalues --- 0.22852 0.23004 0.23282 0.23914 0.24004 Eigenvalues --- 0.24231 0.24719 0.24792 0.24982 0.25164 Eigenvalues --- 0.25577 0.25839 0.26109 0.26745 0.27006 Eigenvalues --- 0.28516 0.29161 0.29549 0.30459 0.31921 Eigenvalues --- 0.32551 0.32901 0.33246 0.34486 0.34516 Eigenvalues --- 0.34535 0.34623 0.34680 0.34900 0.35065 Eigenvalues --- 0.35431 0.35490 0.35553 0.35587 0.35658 Eigenvalues --- 0.35735 0.35859 0.36011 0.36073 0.36201 Eigenvalues --- 0.36324 0.40226 0.41435 0.42015 0.42630 Eigenvalues --- 0.43076 0.43535 0.44383 0.45867 0.46073 Eigenvalues --- 0.46567 0.46854 0.47535 0.47779 0.47915 Eigenvalues --- 0.47964 0.49068 0.49644 0.50257 0.52045 Eigenvalues --- 0.52478 0.53561 0.55124 0.56391 0.60797 Eigenvalues --- 0.64253 0.65046 1.28928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.43155371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87188289D-03 Quartic linear search produced a step of -0.11000. Iteration 1 RMS(Cart)= 0.00001686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 -0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 -0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 -0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84314 0.00000 -0.00000 -0.00000 -0.00000 -2.84315 D6 -0.75740 0.00000 -0.00000 -0.00000 -0.00000 -0.75740 D7 1.35580 -0.00000 -0.00000 -0.00000 -0.00000 1.35580 D8 3.03743 0.00000 0.00000 -0.00001 -0.00000 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00000 0.00000 -1.02796 D11 1.05838 0.00000 0.00000 -0.00000 0.00000 1.05838 D12 3.12152 0.00000 0.00000 -0.00000 0.00000 3.12152 D13 1.97334 0.00000 0.00000 -0.00001 -0.00001 1.97333 D14 -2.22350 0.00000 0.00000 -0.00001 -0.00001 -2.22351 D15 -0.16037 0.00000 0.00000 -0.00001 -0.00001 -0.16037 D16 -0.01600 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 -0.00000 0.00000 0.00000 3.13212 D18 -3.02901 -0.00000 -0.00000 0.00001 0.00001 -3.02901 D19 0.11911 0.00000 -0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 -0.00000 -0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 0.00000 -0.00000 0.00000 0.00000 0.01437 D27 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92114 -0.00000 0.00000 0.00000 0.00000 -0.92113 D31 1.25054 0.00000 0.00000 0.00000 0.00000 1.25054 D32 -2.98699 -0.00000 0.00000 0.00000 0.00000 -2.98699 D33 -2.99195 0.00000 0.00000 0.00000 0.00000 -2.99194 D34 -0.82027 0.00000 0.00000 0.00000 0.00000 -0.82027 D35 1.22539 0.00000 0.00000 0.00000 0.00000 1.22539 D36 1.17489 0.00000 0.00000 0.00000 0.00000 1.17489 D37 -2.93662 0.00000 0.00000 0.00000 0.00000 -2.93662 D38 -0.89097 0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 -0.00000 0.00000 0.00000 0.00000 1.23017 D40 -0.85397 0.00000 0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 0.00000 -0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 -0.00000 -0.00000 0.00000 0.00000 -0.88802 D46 -2.97216 0.00000 0.00000 0.00000 0.00000 -2.97216 D47 1.20383 0.00000 -0.00000 0.00000 0.00000 1.20383 D48 -3.07151 0.00000 -0.00000 0.00000 -0.00000 -3.07151 D49 0.06365 0.00000 0.00000 -0.00000 -0.00000 0.06364 D50 1.14881 0.00000 -0.00000 0.00000 -0.00000 1.14881 D51 -1.99922 0.00000 -0.00000 -0.00000 -0.00000 -1.99922 D52 -0.96988 -0.00000 -0.00000 -0.00000 -0.00000 -0.96988 D53 2.16527 -0.00000 -0.00000 -0.00000 -0.00000 2.16527 D54 1.11856 -0.00000 -0.00000 0.00001 0.00001 1.11856 D55 -0.98382 -0.00000 -0.00000 0.00001 0.00001 -0.98381 D56 -3.07151 -0.00000 -0.00000 0.00001 0.00001 -3.07150 D57 -1.07252 0.00000 -0.00000 0.00001 0.00001 -1.07252 D58 3.10829 0.00000 -0.00000 0.00001 0.00001 3.10829 D59 1.02060 -0.00000 -0.00000 0.00001 0.00001 1.02060 D60 -3.12414 0.00000 -0.00000 0.00001 0.00001 -3.12414 D61 1.05667 0.00000 -0.00000 0.00001 0.00001 1.05667 D62 -1.03102 0.00000 -0.00000 0.00001 0.00001 -1.03102 D63 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22226 0.00000 0.00000 0.00000 0.00000 -1.22225 D65 -2.17097 -0.00000 0.00000 0.00000 0.00000 -2.17097 D66 0.95996 0.00000 0.00000 0.00000 0.00000 0.95996 D67 -0.10475 -0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02618 0.00000 0.00000 0.00000 0.00000 3.02618 D69 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 0.00000 -0.00000 0.00000 0.00000 -3.13279 D74 0.01624 0.00000 -0.00000 0.00000 0.00000 0.01624 D75 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92633 -0.00000 -0.00000 0.00002 0.00002 -2.92631 D90 0.21689 0.00000 -0.00000 0.00002 0.00002 0.21691 D91 0.22993 0.00000 -0.00000 0.00002 0.00002 0.22996 D92 -2.91003 0.00000 -0.00000 0.00002 0.00002 -2.91001 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.738157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701318 2.596195 2 9 0 -3.549690 -0.999803 1.766533 3 9 0 -6.991860 -0.956865 -1.398978 4 8 0 -0.814830 0.236483 -1.265644 5 7 0 -2.119184 2.019127 0.700684 6 7 0 1.555772 -1.052692 0.249865 7 7 0 -1.848925 2.725767 -0.421582 8 7 0 -3.658776 3.572132 0.623498 9 7 0 8.633149 0.990318 -1.670480 10 6 0 -1.514148 -0.222368 -0.134585 11 6 0 -0.878716 -1.580855 0.288820 12 6 0 -1.367179 0.817517 1.004025 13 6 0 -2.998761 -0.433022 -0.467690 14 6 0 -0.818947 -2.561855 -0.886562 15 6 0 0.489499 -1.408402 0.897817 16 6 0 -3.943044 -0.806081 0.487343 17 6 0 -3.470910 -0.247498 -1.767019 18 6 0 2.659024 -0.984272 1.074836 19 6 0 -5.286139 -0.988395 0.208164 20 6 0 -4.810069 -0.419803 -2.100276 21 6 0 -3.203794 2.529745 1.300515 22 6 0 2.417584 -1.300380 2.383234 23 6 0 -5.695397 -0.787348 -1.100650 24 6 0 3.954073 -0.573987 0.498435 25 6 0 -2.799270 3.644582 -0.421972 26 6 0 5.152262 -0.726585 1.207339 27 6 0 3.990502 -0.017014 -0.785792 28 6 0 6.357692 -0.323886 0.655576 29 6 0 5.190534 0.387187 -1.349124 30 6 0 6.379748 0.236123 -0.627249 31 6 0 7.625947 0.652942 -1.204320 32 1 0 -1.530207 -1.997641 1.061675 33 1 0 -0.313027 1.081604 1.107517 34 1 0 -1.735196 0.429377 1.952615 35 1 0 -0.160315 -2.178868 -1.666821 36 1 0 -1.815099 -2.714639 -1.308502 37 1 0 -0.436398 -3.527074 -0.546697 38 1 0 -1.012705 1.183291 -1.366097 39 1 0 -2.758102 0.033314 -2.532452 40 1 0 -5.983044 -1.274849 0.985302 41 1 0 -5.163971 -0.273350 -3.113411 42 1 0 -3.613149 2.120623 2.212737 43 1 0 3.102499 -1.307201 3.218097 44 1 0 -2.866897 4.390553 -1.200586 45 1 0 5.152776 -1.174221 2.194883 46 1 0 3.064215 0.097133 -1.336110 47 1 0 7.280700 -0.446827 1.210477 48 1 0 5.210191 0.820092 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599891 4.266376 6.292659 0.000000 5 N 5.073727 3.506610 6.083426 2.957297 0.000000 6 N 2.560114 5.326239 8.705738 3.094914 4.810884 7 N 5.960634 4.643309 6.400536 2.824593 1.353463 8 N 7.159226 4.713917 5.975924 4.773200 2.188179 9 N 9.348038 12.813868 15.748210 9.486647 11.058641 10 C 3.851062 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107308 6.372484 2.392313 3.829917 12 C 3.663055 2.940650 6.368664 2.407091 1.449619 13 C 5.014796 2.369919 4.133587 2.419612 2.855133 14 C 3.920874 4.115322 6.398704 2.823902 5.019498 15 C 1.745048 4.151707 7.838997 3.014546 4.311849 16 C 5.234240 1.352251 3.588345 3.734385 3.369537 17 C 6.251301 3.613608 3.610504 2.745975 3.613075 18 C 2.534346 6.247145 9.962934 4.362998 5.656117 19 C 6.542570 2.333216 2.343797 4.864673 4.395152 20 C 7.400016 4.108183 2.353820 4.133915 4.586351 21 C 5.942859 3.576944 5.813188 4.189436 1.340487 22 C 1.715562 6.006582 10.146958 5.111239 5.867910 23 C 7.497682 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622064 11.115764 5.148910 6.606784 25 C 7.097819 5.188737 6.301243 4.032979 2.089253 26 C 4.705642 8.724181 12.422786 6.530646 7.789067 27 C 4.968936 8.020894 11.039547 4.835880 6.609368 28 C 6.079628 9.992362 13.521552 7.446487 8.794837 29 C 6.287198 9.382035 12.256414 6.007835 7.765110 30 C 6.759445 10.288414 13.446884 7.222846 8.784894 31 C 8.190483 11.681284 14.707469 8.451267 10.023128 32 H 2.775282 2.360258 6.080105 3.304466 4.075737 33 H 3.334523 3.904170 7.419210 2.568643 2.075250 34 H 3.346034 2.317233 6.386498 3.352830 2.059631 35 H 4.387962 4.966486 6.945144 2.534414 5.202443 36 H 4.787589 3.924960 5.467797 3.116327 5.151489 37 H 3.827551 4.629333 7.092703 3.850255 5.928581 38 H 5.212917 4.584273 6.350719 0.972466 2.488876 39 H 6.458437 4.491683 4.493319 2.328602 3.847706 40 H 6.948985 2.570444 2.608374 5.836208 5.085341 41 H 8.352834 5.191097 2.597624 4.752810 5.391985 42 H 5.822932 3.152805 5.825041 4.845586 2.128035 43 H 2.452448 6.815655 11.105683 6.150802 6.683398 44 H 8.043874 6.190794 6.756445 4.633735 3.130106 45 H 4.439305 8.714748 12.667093 7.041140 8.081553 46 H 4.898184 7.387382 10.111355 3.882187 5.891538 47 H 6.780267 10.858745 14.518104 8.493274 9.731323 48 H 7.108245 9.845517 12.366828 6.148313 8.026224 6 7 8 9 10 6 N 0.000000 7 N 5.130258 0.000000 8 N 6.979979 2.254793 0.000000 9 N 7.612548 10.697916 12.767910 0.000000 10 C 3.203380 2.980930 4.424065 10.334274 0.000000 11 C 2.491426 4.471350 5.864642 10.046162 1.558375 12 C 3.551067 2.430196 3.603349 10.353231 1.548997 13 C 4.652165 3.361874 4.203281 11.780235 1.536037 14 C 3.034523 5.407033 6.926089 10.127912 2.553815 15 C 1.297424 4.929543 6.487616 8.869557 2.546984 16 C 5.509464 4.205405 4.389544 12.885802 2.574306 17 C 5.475737 3.644358 4.509927 12.167570 2.548410 18 C 1.379284 6.027044 7.802507 6.864833 4.411185 19 C 6.842340 5.099610 4.859961 14.184188 3.864219 20 C 6.815250 4.634759 4.967893 13.523804 3.842658 21 C 6.049065 2.199935 1.323606 12.300807 3.533913 22 C 2.314160 6.502303 7.984998 7.766153 4.791663 23 C 7.380633 5.253423 5.111318 14.449637 4.328432 24 C 2.458210 6.738664 8.669569 5.389341 5.515958 25 C 6.440662 1.321884 1.355362 11.802715 4.085025 26 C 3.736020 7.974255 9.821112 4.831787 6.818799 27 C 2.841325 6.461764 8.566185 4.832345 5.546838 28 C 4.873827 8.820952 10.747540 3.509327 7.912049 29 C 4.223922 7.475512 9.609652 3.509791 6.841011 30 C 5.069628 8.599517 10.652009 2.595179 7.922533 31 C 6.470770 9.730492 11.798626 1.159993 9.244016 32 H 3.327947 4.961070 5.978727 10.940127 2.140769 33 H 2.963646 2.720367 4.198933 9.368013 2.164682 34 H 3.990784 3.305019 3.917094 10.997456 2.197734 35 H 2.808365 5.334554 7.110471 9.347126 2.829930 36 H 4.068580 5.512330 6.830466 11.091602 2.771293 37 H 3.275030 6.411623 7.883642 10.194430 3.500352 38 H 3.769353 1.992637 4.082492 9.652585 1.934927 39 H 5.246923 3.540011 4.826434 11.463833 2.713404 40 H 7.577860 5.922431 5.387611 15.027217 4.725769 41 H 7.554729 5.218254 5.569365 13.929804 4.711392 42 H 6.374992 3.227743 2.152822 12.896851 3.924962 43 H 3.356717 7.350422 8.732393 7.730774 5.807820 44 H 7.161893 2.101101 2.150388 12.001394 4.923954 45 H 4.091003 8.430872 10.131168 5.633760 7.126031 46 H 2.472411 5.646682 7.817563 5.650010 4.744170 47 H 5.836493 9.801991 11.669136 3.492051 8.899939 48 H 4.856341 7.560014 9.748398 3.492512 7.153999 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838013 4.492073 17 C 3.567042 3.638493 1.394848 3.628273 4.912626 18 C 3.672783 4.411549 5.890144 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861070 5.831811 20 C 4.744613 4.798034 2.438513 4.689407 6.168574 21 C 4.829757 2.528396 3.456382 6.032843 5.414017 22 C 3.915461 4.551059 6.181980 4.770537 2.436318 23 C 5.075499 5.073333 2.792495 5.193695 6.529358 24 C 4.941010 5.523371 7.021052 5.352715 3.585949 25 C 5.612392 3.475147 4.082737 6.531262 6.171749 26 C 6.160045 6.702888 8.326529 6.588473 4.722504 27 C 5.225866 5.710047 7.008855 5.442167 4.126442 28 C 7.353916 7.816511 9.424269 7.674037 5.972482 29 C 6.587249 6.980409 8.277332 6.710044 5.511136 30 C 7.538296 7.938133 9.403704 7.727687 6.302803 31 C 8.919003 9.261760 10.705436 9.041688 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184149 2.624529 34 H 2.746417 1.088995 2.863251 4.224678 3.072344 35 H 2.167545 4.191451 3.541563 1.090542 2.755584 36 H 2.171109 4.245531 2.704403 1.092563 3.447502 37 H 2.163678 4.706013 4.018097 1.092474 2.726294 38 H 3.224470 2.424236 2.713673 3.780690 3.754836 39 H 3.754625 3.880246 2.130405 3.633756 4.938846 40 H 5.160706 5.067993 3.424296 5.641644 6.474512 41 H 5.625669 5.706040 3.422494 5.392156 7.024245 42 H 4.987937 2.864166 3.752767 6.272066 5.569088 43 H 4.950316 5.421676 7.181545 5.813787 3.495957 44 H 6.467527 4.458257 4.880717 7.254563 7.021151 45 H 6.338559 6.920620 8.607336 6.861655 4.845965 46 H 4.582876 5.062849 6.147755 4.727712 3.726423 47 H 8.289243 8.742254 10.415554 8.629902 6.866061 48 H 7.054417 7.379911 8.513122 7.064611 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796696 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512190 4.146589 6.838997 4.231631 4.779679 22 C 6.655549 7.280627 1.367524 8.010968 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900535 7.769766 1.475712 9.254054 9.142606 25 C 4.684386 4.172354 7.311613 5.295853 4.835208 26 C 9.124107 9.134300 2.510020 10.489381 10.501546 27 C 8.073702 7.529184 2.484021 9.380170 8.907309 28 C 10.313388 10.123054 3.780481 11.671355 11.503164 29 C 9.392484 8.694716 3.763646 10.680733 10.061189 30 C 10.434968 9.928164 4.269690 11.759689 11.305399 31 C 11.782700 11.147541 5.704853 13.092404 12.514312 32 H 2.751628 3.851083 4.310075 3.981718 4.821307 33 H 4.138236 4.472325 3.619668 5.461279 5.724294 34 H 2.923692 4.160113 4.698730 4.202664 5.157700 35 H 4.564428 3.834093 4.110039 5.586310 4.990230 36 H 3.375767 3.006448 5.356514 4.162729 3.855259 37 H 4.557369 4.631746 4.321672 5.525820 5.585494 38 H 3.997465 2.872398 4.913052 5.045468 4.186752 39 H 3.350796 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413416 4.633215 7.090510 4.059951 5.146694 43 H 7.572835 8.317696 2.212357 8.917992 9.575035 44 H 5.568860 4.711390 8.037542 6.063859 5.265442 45 H 9.262028 9.535379 2.740326 10.627913 10.875468 46 H 7.296743 6.558378 2.673252 8.561049 7.928147 47 H 11.252752 11.158062 4.654797 12.618374 12.535889 48 H 9.717814 8.765432 4.630817 10.952215 10.099592 21 22 23 24 25 21 C 0.000000 22 C 6.887817 0.000000 23 C 4.793411 8.844270 0.000000 24 C 7.842929 2.537896 9.783397 0.000000 25 C 2.091282 7.716048 5.337617 8.015679 0.000000 26 C 8.968614 3.031573 11.090636 1.400531 9.218927 27 C 7.911798 3.763486 9.721583 1.400280 7.722736 28 C 9.999058 4.411665 12.189178 2.421699 10.037917 29 C 9.059574 4.946477 10.951930 2.422017 8.677972 30 C 10.040979 5.207936 12.127684 2.794162 9.793575 31 C 11.272971 6.619143 13.399379 4.229348 10.874149 32 H 4.832718 4.221107 4.846572 5.693976 5.970461 33 H 3.238964 3.841555 6.110555 4.617370 3.884532 34 H 2.644534 4.519189 5.146458 5.957278 4.136237 35 H 6.343412 4.880600 5.735329 4.918554 6.513547 36 H 6.019884 5.791775 4.337552 6.413327 6.495707 37 H 6.910552 4.657025 5.955672 5.393446 7.551912 38 H 3.704676 5.656235 5.087384 5.588684 3.184515 39 H 4.595916 7.261573 3.369160 7.389749 4.182951 40 H 4.722132 8.516185 2.161388 9.973692 6.026412 41 H 5.584118 9.420609 2.144251 9.811959 5.309034 42 H 1.080325 6.935565 4.875508 8.213562 3.150641 43 H 7.626835 1.079885 9.814520 2.942677 8.520630 44 H 3.135540 8.553141 5.900936 8.605751 1.080410 45 H 9.184308 2.744571 11.344296 2.162199 9.659390 46 H 7.222003 4.025506 8.807301 2.146580 6.913790 47 H 10.899206 5.074821 13.184701 3.404353 11.000469 48 H 9.326942 5.884770 11.093181 3.404988 8.707400 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803837 6.149330 8.073743 7.527797 8.391041 33 H 5.757509 4.828244 6.832140 6.066835 6.965450 34 H 7.023444 6.362527 8.230707 7.672614 8.517357 35 H 6.212359 4.762259 7.163721 5.942824 7.048782 36 H 7.669807 6.423038 8.738868 7.661715 8.736511 37 H 6.492496 5.654656 7.606940 6.901283 7.786398 38 H 6.948167 5.177796 7.789833 6.254139 7.489419 39 H 8.782787 6.971156 9.663789 8.044024 9.336554 40 H 11.151006 10.207377 12.381712 11.535197 12.558742 41 H 11.193702 9.449227 12.122563 10.524486 11.819392 42 H 9.270914 8.448442 10.383546 9.653833 10.558165 43 H 2.929470 4.299333 4.257899 5.300033 5.282887 44 H 9.812753 8.162268 10.524462 8.998400 10.153248 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279834 3.311402 0.000000 34 H 9.881660 2.593494 1.778245 0.000000 35 H 8.298128 3.058454 4.283801 4.731121 0.000000 36 H 10.024211 2.492587 4.743925 4.530574 1.775881 37 H 9.105296 2.474357 4.898118 4.856639 1.774419 38 H 8.656429 4.034875 2.572674 3.479113 3.481539 39 H 10.486961 4.307001 4.508511 4.617253 3.520165 40 H 13.918170 4.511764 6.141408 4.678065 6.461824 41 H 12.964746 5.797307 6.571437 6.157511 5.546187 42 H 11.838396 4.756436 3.632062 2.540607 6.742303 43 H 6.622802 5.156436 4.671912 5.293434 5.938703 44 H 11.138650 6.907502 4.774801 5.187903 7.120410 45 H 4.583631 6.828210 6.012164 7.076325 6.644623 46 H 4.597357 5.589828 4.283254 5.827559 3.960700 47 H 2.675805 8.947584 7.746703 9.088723 8.163793 48 H 2.675812 8.059968 6.517597 8.175678 6.188138 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815713 0.000000 39 H 3.152547 4.691471 2.393583 0.000000 40 H 4.970543 6.179386 6.022939 4.948347 0.000000 41 H 4.520236 6.286867 4.733700 2.493945 4.298062 42 H 6.245947 7.042918 4.522051 5.254025 4.318822 43 H 6.830355 5.623638 6.644720 8.319402 9.355934 44 H 7.183430 8.308051 3.708362 4.557546 6.825340 45 H 7.949709 6.655152 7.500107 9.294505 11.201772 46 H 5.631566 5.100230 4.219232 5.944299 9.440560 47 H 9.706791 8.492890 8.836096 10.724626 13.291472 48 H 7.932138 7.349003 6.309542 8.009287 11.863962 41 42 43 44 45 41 H 0.000000 42 H 6.041854 0.000000 43 H 10.463813 7.606619 0.000000 44 H 5.539624 4.166563 9.360708 0.000000 45 H 11.637217 9.364708 2.295275 10.334944 0.000000 46 H 8.426097 7.827899 4.765965 7.323244 4.294920 47 H 13.175581 11.237093 4.714673 11.497269 2.454835 48 H 10.460052 10.014773 6.315964 8.904617 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295504584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874335375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2093. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2382 721. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000003520 -0.000002266 2 9 0.000000383 -0.000002275 -0.000000359 3 9 -0.000000352 0.000001996 0.000000443 4 8 -0.000000342 0.000001664 0.000000553 5 7 -0.000000054 -0.000001041 0.000003141 6 7 -0.000000060 -0.000000467 -0.000001639 7 7 0.000000064 0.000000592 0.000004125 8 7 0.000000320 -0.000000766 0.000005687 9 7 -0.000000243 0.000001927 -0.000000619 10 6 0.000000034 0.000000200 0.000000124 11 6 -0.000000015 -0.000000392 -0.000001743 12 6 0.000000377 -0.000001286 0.000001554 13 6 -0.000000143 0.000000690 0.000000354 14 6 -0.000000249 0.000001183 -0.000003034 15 6 0.000000203 -0.000001197 -0.000001931 16 6 0.000000170 -0.000000510 -0.000000151 17 6 -0.000000412 0.000002408 0.000000595 18 6 0.000000236 -0.000001458 -0.000001692 19 6 -0.000000004 -0.000000183 0.000000001 20 6 -0.000000422 0.000002873 0.000000641 21 6 0.000000472 -0.000001549 0.000004318 22 6 0.000000496 -0.000003264 -0.000002117 23 6 -0.000000281 0.000001537 0.000000482 24 6 0.000000070 -0.000000822 -0.000001581 25 6 -0.000000039 0.000000622 0.000005553 26 6 0.000000352 -0.000001685 -0.000001961 27 6 -0.000000138 0.000000866 -0.000000891 28 6 0.000000175 -0.000000929 -0.000001945 29 6 -0.000000084 0.000001510 -0.000000513 30 6 -0.000000016 0.000000632 -0.000001088 31 6 -0.000000644 0.000001241 -0.000000594 32 1 0.000000182 -0.000001416 -0.000002195 33 1 0.000000283 -0.000001456 0.000001670 34 1 0.000000412 -0.000002568 0.000001052 35 1 -0.000000462 0.000002180 -0.000002726 36 1 -0.000000366 0.000001717 -0.000003033 37 1 -0.000000183 0.000000701 -0.000004436 38 1 -0.000000262 0.000001784 0.000001871 39 1 -0.000000551 0.000003409 0.000000807 40 1 0.000000214 -0.000001176 -0.000000182 41 1 -0.000000721 0.000004217 0.000000937 42 1 0.000000551 -0.000002885 0.000003695 43 1 0.000000709 -0.000004357 -0.000002322 44 1 -0.000000130 0.000001629 0.000006577 45 1 0.000000463 -0.000003008 -0.000002563 46 1 -0.000000310 0.000001585 -0.000000486 47 1 0.000000223 -0.000001776 -0.000002118 48 1 -0.000000517 0.000002824 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000103 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= 3.09D-11 DEPred=-2.74D-12 R=-1.13D+01 Trust test=-1.13D+01 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00304 0.00329 0.00593 0.00640 Eigenvalues --- 0.00795 0.00926 0.01271 0.01451 0.01485 Eigenvalues --- 0.01735 0.01857 0.01968 0.02095 0.02102 Eigenvalues --- 0.02147 0.02162 0.02174 0.02197 0.02202 Eigenvalues --- 0.02213 0.02215 0.02226 0.02243 0.02260 Eigenvalues --- 0.02265 0.02281 0.02290 0.02317 0.02477 Eigenvalues --- 0.02513 0.02712 0.02997 0.03652 0.03942 Eigenvalues --- 0.04954 0.05202 0.05308 0.05553 0.05613 Eigenvalues --- 0.05702 0.05976 0.06492 0.06581 0.07102 Eigenvalues --- 0.07647 0.08313 0.08571 0.09300 0.12216 Eigenvalues --- 0.14315 0.15234 0.15785 0.15926 0.15976 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16013 Eigenvalues --- 0.16035 0.16058 0.16160 0.16426 0.17101 Eigenvalues --- 0.17534 0.19484 0.19932 0.21962 0.22188 Eigenvalues --- 0.22743 0.22896 0.23345 0.23907 0.24056 Eigenvalues --- 0.24403 0.24717 0.24825 0.24985 0.25150 Eigenvalues --- 0.25486 0.25831 0.26183 0.26745 0.27124 Eigenvalues --- 0.28572 0.29188 0.29713 0.30579 0.31950 Eigenvalues --- 0.32535 0.32734 0.33756 0.34466 0.34525 Eigenvalues --- 0.34530 0.34619 0.34697 0.34944 0.34998 Eigenvalues --- 0.35469 0.35491 0.35538 0.35590 0.35648 Eigenvalues --- 0.35731 0.35853 0.36008 0.36077 0.36223 Eigenvalues --- 0.36402 0.40089 0.41382 0.42051 0.42586 Eigenvalues --- 0.42874 0.43547 0.44162 0.45767 0.46482 Eigenvalues --- 0.46771 0.46891 0.47542 0.47731 0.47937 Eigenvalues --- 0.47990 0.48969 0.49587 0.50172 0.52061 Eigenvalues --- 0.52445 0.53589 0.55172 0.56404 0.61005 Eigenvalues --- 0.64622 0.65283 1.28846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.03030933D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20244 0.79756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 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D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.020471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701329 2.596187 2 9 0 -3.549688 -0.999799 1.766532 3 9 0 -6.991864 -0.956866 -1.398972 4 8 0 -0.814833 0.236483 -1.265653 5 7 0 -2.119182 2.019124 0.700684 6 7 0 1.555770 -1.052693 0.249860 7 7 0 -1.848939 2.725759 -0.421589 8 7 0 -3.658754 3.572150 0.623532 9 7 0 8.633150 0.990320 -1.670471 10 6 0 -1.514149 -0.222369 -0.134592 11 6 0 -0.878717 -1.580858 0.288808 12 6 0 -1.367176 0.817513 1.004019 13 6 0 -2.998763 -0.433022 -0.467694 14 6 0 -0.818946 -2.561854 -0.886576 15 6 0 0.489497 -1.408407 0.897808 16 6 0 -3.943044 -0.806079 0.487342 17 6 0 -3.470915 -0.247501 -1.767022 18 6 0 2.659021 -0.984274 1.074834 19 6 0 -5.286139 -0.988394 0.208166 20 6 0 -4.810074 -0.419805 -2.100276 21 6 0 -3.203769 2.529759 1.300540 22 6 0 2.417578 -1.300387 2.383230 23 6 0 -5.695400 -0.787349 -1.100648 24 6 0 3.954071 -0.573987 0.498436 25 6 0 -2.799272 3.644587 -0.421959 26 6 0 5.152255 -0.726554 1.207355 27 6 0 3.990506 -0.017043 -0.785803 28 6 0 6.357685 -0.323854 0.655594 29 6 0 5.190539 0.387158 -1.349134 30 6 0 6.379748 0.236125 -0.627244 31 6 0 7.625947 0.652943 -1.204313 32 1 0 -1.530210 -1.997647 1.061661 33 1 0 -0.313023 1.081600 1.107508 34 1 0 -1.735189 0.429371 1.952609 35 1 0 -0.160316 -2.178861 -1.666836 36 1 0 -1.815097 -2.714640 -1.308516 37 1 0 -0.436392 -3.527072 -0.546715 38 1 0 -1.012716 1.183289 -1.366108 39 1 0 -2.758109 0.033310 -2.532457 40 1 0 -5.983043 -1.274846 0.985307 41 1 0 -5.163978 -0.273354 -3.113410 42 1 0 -3.613109 2.120642 2.212771 43 1 0 3.102491 -1.307212 3.218095 44 1 0 -2.866907 4.390557 -1.200573 45 1 0 5.152766 -1.174164 2.194910 46 1 0 3.064223 0.097080 -1.336133 47 1 0 7.280690 -0.446771 1.210507 48 1 0 5.210200 0.820039 -2.342827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599895 4.266376 6.292659 0.000000 5 N 5.073725 3.506604 6.083428 2.957298 0.000000 6 N 2.560114 5.326236 8.705738 3.094918 4.810881 7 N 5.960640 4.643297 6.400522 2.824590 1.353463 8 N 7.159219 4.713923 5.975962 4.773215 2.188179 9 N 9.348039 12.813864 15.748216 9.486651 11.058637 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107311 6.372482 2.392313 3.829917 12 C 3.663053 2.940648 6.368666 2.407091 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855133 14 C 3.920873 4.115331 6.398707 2.823899 5.019499 15 C 1.745048 4.151705 7.838995 3.014549 4.311848 16 C 5.234234 1.352251 3.588345 3.734385 3.369534 17 C 6.251299 3.613608 3.610504 2.745975 3.613079 18 C 2.534346 6.247139 9.962933 4.363002 5.656112 19 C 6.542563 2.333216 2.343797 4.864673 4.395151 20 C 7.400012 4.108183 2.353820 4.133915 4.586355 21 C 5.942850 3.576953 5.813224 4.189448 1.340487 22 C 1.715562 6.006574 10.146953 5.111243 5.867905 23 C 7.497676 3.587469 1.341101 4.989528 4.889828 24 C 3.981617 7.622059 11.115765 5.148914 6.606779 25 C 7.097820 5.188732 6.301250 4.032987 2.089253 26 C 4.705642 8.724171 12.422786 6.530647 7.789048 27 C 4.968937 8.020894 11.039551 4.835889 6.609380 28 C 6.079628 9.992353 13.521553 7.446488 8.794820 29 C 6.287200 9.382035 12.256420 6.007842 7.765120 30 C 6.759447 10.288409 13.446888 7.222850 8.784890 31 C 8.190484 11.681279 14.707473 8.451271 10.023123 32 H 2.775282 2.360261 6.080099 3.304465 4.075738 33 H 3.334526 3.904169 7.419211 2.568643 2.075251 34 H 3.346028 2.317231 6.386499 3.352830 2.059631 35 H 4.387965 4.966491 6.945147 2.534409 5.202440 36 H 4.787588 3.924972 5.467802 3.116327 5.151492 37 H 3.827549 4.629344 7.092708 3.850252 5.928581 38 H 5.212926 4.584270 6.350713 0.972466 2.488878 39 H 6.458436 4.491683 4.493319 2.328603 3.847712 40 H 6.948977 2.570444 2.608374 5.836208 5.085339 41 H 8.352830 5.191097 2.597624 4.752810 5.391990 42 H 5.822915 3.152825 5.825094 4.845599 2.128035 43 H 2.452447 6.815645 11.105677 6.150807 6.683393 44 H 8.043877 6.190787 6.756446 4.633742 3.130106 45 H 4.439305 8.714735 12.667092 7.041140 8.081523 46 H 4.898187 7.387387 10.111362 3.882200 5.891567 47 H 6.780266 10.858733 14.518105 8.493274 9.731297 48 H 7.108247 9.845520 12.366835 6.148323 8.026245 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979976 2.254793 0.000000 9 N 7.612547 10.697927 12.767898 0.000000 10 C 3.203380 2.980925 4.424078 10.334273 0.000000 11 C 2.491426 4.471347 5.864652 10.046161 1.558375 12 C 3.551061 2.430197 3.603350 10.353225 1.548997 13 C 4.652166 3.361862 4.203304 11.780237 1.536037 14 C 3.034523 5.407028 6.926106 10.127909 2.553816 15 C 1.297424 4.929545 6.487617 8.869557 2.546985 16 C 5.509463 4.205391 4.389563 12.885801 2.574307 17 C 5.475739 3.644348 4.509963 12.167576 2.548410 18 C 1.379284 6.027049 7.802497 6.864834 4.411185 19 C 6.842339 5.099595 4.859987 14.184189 3.864219 20 C 6.815252 4.634748 4.967935 13.523811 3.842658 21 C 6.049058 2.199934 1.323606 12.300790 3.533926 22 C 2.314160 6.502310 7.984984 7.766155 4.791662 23 C 7.380633 5.253409 5.111355 14.449642 4.328432 24 C 2.458210 6.738671 8.669557 5.389341 5.515957 25 C 6.440665 1.321884 1.355362 11.802719 4.085030 26 C 3.736023 7.974249 9.821079 4.831787 6.818795 27 C 2.841321 6.461790 8.566196 4.832345 5.546842 28 C 4.873829 8.820949 10.747509 3.509326 7.912045 29 C 4.223919 7.475536 9.609661 3.509791 6.841014 30 C 5.069627 8.599526 10.651997 2.595179 7.922533 31 C 6.470769 9.730502 11.798613 1.159993 9.244015 32 H 3.327947 4.961067 5.978737 10.940127 2.140769 33 H 2.963638 2.720374 4.198928 9.368005 2.164682 34 H 3.990775 3.305020 3.917092 10.997447 2.197734 35 H 2.808368 5.334546 7.110484 9.347126 2.829928 36 H 4.068581 5.512325 6.830491 11.091601 2.771296 37 H 3.275027 6.411618 7.883658 10.194423 3.500352 38 H 3.769362 1.992635 4.082504 9.652596 1.934927 39 H 5.246927 3.540005 4.826471 11.463841 2.713404 40 H 7.577858 5.922416 5.387632 15.027216 4.725769 41 H 7.554732 5.218244 5.569411 13.929813 4.711392 42 H 6.374981 3.227742 2.152822 12.896824 3.924978 43 H 3.356717 7.350430 8.732375 7.730778 5.807819 44 H 7.161899 2.101101 2.150388 12.001405 4.923957 45 H 4.091008 8.430856 10.131121 5.633759 7.126025 46 H 2.472404 5.646724 7.817597 5.650009 4.744179 47 H 5.836496 9.801979 11.669092 3.492051 8.899934 48 H 4.856337 7.560050 9.748423 3.492513 7.154004 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838019 4.492071 17 C 3.567039 3.638495 1.394848 3.628272 4.912626 18 C 3.672784 4.411542 5.890143 4.293267 2.217670 19 C 4.447796 4.387819 2.448942 4.861076 5.831809 20 C 4.744611 4.798036 2.438513 4.689407 6.168573 21 C 4.829766 2.528396 3.456407 6.032858 5.414015 22 C 3.915461 4.551053 6.181977 4.770537 2.436318 23 C 5.075498 5.073335 2.792495 5.193698 6.529356 24 C 4.941010 5.523364 7.021052 5.352716 3.585949 25 C 5.612396 3.475148 4.082742 6.531268 6.171752 26 C 6.160048 6.702870 8.326527 6.588484 4.722506 27 C 5.225863 5.710052 7.008859 5.442154 4.126440 28 C 7.353918 7.816495 9.424267 7.674045 5.972483 29 C 6.587246 6.980412 8.277336 6.710033 5.511134 30 C 7.538295 7.938127 9.403706 7.727686 6.302803 31 C 8.919002 9.261753 10.705437 9.041686 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184147 2.624528 34 H 2.746416 1.088995 2.863251 4.224678 3.072338 35 H 2.167545 4.191447 3.541564 1.090542 2.755586 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424239 2.713668 3.780687 3.754844 39 H 3.754622 3.880249 2.130405 3.633752 4.938847 40 H 5.160707 5.067992 3.424296 5.641652 6.474509 41 H 5.625666 5.706043 3.422494 5.392154 7.024244 42 H 4.987949 2.864165 3.752800 6.272086 5.569083 43 H 4.950316 5.421670 7.181542 5.813787 3.495956 44 H 6.467530 4.458258 4.880718 7.254568 7.021156 45 H 6.338565 6.920595 8.607332 6.861674 4.845969 46 H 4.582869 5.062867 6.147763 4.727688 3.726419 47 H 8.289246 8.742232 10.415551 8.629915 6.866063 48 H 7.054412 7.379922 8.513129 7.064592 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796697 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512212 4.146622 6.838982 4.231659 4.779717 22 C 6.655543 7.280626 1.367524 8.010962 8.550802 23 C 2.364913 2.384077 8.635267 1.385968 1.384972 24 C 7.900533 7.769769 1.475712 9.254052 9.142610 25 C 4.684385 4.172367 7.311614 5.295854 4.835221 26 C 9.124101 9.134302 2.510020 10.489377 10.501549 27 C 8.073704 7.529190 2.484021 9.380173 8.907315 28 C 10.313384 10.123057 3.780481 11.671352 11.503168 29 C 9.392487 8.694723 3.763646 10.680736 10.061196 30 C 10.434967 9.928170 4.269690 11.759689 11.305405 31 C 11.782699 11.147546 5.704853 13.092405 12.514318 32 H 2.751626 3.851077 4.310075 3.981715 4.821300 33 H 4.138235 4.472327 3.619661 5.461279 5.724295 34 H 2.923691 4.160115 4.698719 4.202664 5.157702 35 H 4.564433 3.834091 4.110043 5.586314 4.990230 36 H 3.375777 3.006449 5.356516 4.162738 3.855260 37 H 4.557377 4.631746 4.321669 5.525829 5.585495 38 H 3.997460 2.872392 4.913062 5.045463 4.186746 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413452 4.633257 7.090487 4.059996 5.146744 43 H 7.572828 8.317695 2.212357 8.917984 9.575033 44 H 5.568855 4.711397 8.037547 6.063855 5.265448 45 H 9.262021 9.535380 2.740327 10.627907 10.875470 46 H 7.296750 6.558386 2.673252 8.561055 7.928155 47 H 11.252745 11.158064 4.654798 12.618369 12.535892 48 H 9.717819 8.765441 4.630817 10.952221 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887799 0.000000 23 C 4.793446 8.844265 0.000000 24 C 7.842913 2.537896 9.783398 0.000000 25 C 2.091282 7.716046 5.337624 8.015680 0.000000 26 C 8.968579 3.031572 11.090636 1.400532 9.218910 27 C 7.911803 3.763489 9.721588 1.400280 7.722758 28 C 9.999024 4.411665 12.189179 2.421699 10.037903 29 C 9.059576 4.946480 10.951935 2.422017 8.677993 30 C 10.040962 5.207937 12.127688 2.794163 9.793577 31 C 11.272953 6.619144 13.399383 4.229348 10.874152 32 H 4.832729 4.221107 4.846567 5.693976 5.970464 33 H 3.238956 3.841551 6.110556 4.617361 3.884533 34 H 2.644532 4.519179 5.146460 5.957267 4.136236 35 H 6.343424 4.880604 5.735332 4.918557 6.513551 36 H 6.019909 5.791774 4.337558 6.413328 6.495718 37 H 6.910567 4.657022 5.955677 5.393443 7.551917 38 H 3.704687 5.656245 5.087378 5.588695 3.184522 39 H 4.595948 7.261574 3.369160 7.389755 4.182968 40 H 4.722156 8.516177 2.161388 9.973689 6.026410 41 H 5.584158 9.420608 2.144251 9.811964 5.309050 42 H 1.080325 6.935537 4.875560 8.213536 3.150641 43 H 7.626813 1.079885 9.814514 2.942678 8.520628 44 H 3.135540 8.553144 5.900937 8.605757 1.080410 45 H 9.184259 2.744567 11.344295 2.162199 9.659361 46 H 7.222028 4.025510 8.807307 2.146579 6.913833 47 H 10.899161 5.074819 13.184701 3.404353 11.000444 48 H 9.326958 5.884774 11.093188 3.404988 8.707436 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149327 8.073745 7.527794 8.391041 33 H 5.757487 4.828251 6.832121 6.066839 6.965442 34 H 7.023422 6.362529 8.230687 7.672614 8.517347 35 H 6.212374 4.762247 7.163733 5.942814 7.048783 36 H 7.669817 6.423028 8.738876 7.661706 8.736512 37 H 6.492507 5.654635 7.606947 6.901263 7.786392 38 H 6.948171 5.177816 7.789838 6.254158 7.489430 39 H 8.782793 6.971164 9.663795 8.044033 9.336562 40 H 11.151000 10.207378 12.381707 11.535198 12.558740 41 H 11.193707 9.449234 12.122569 10.524494 11.819400 42 H 9.270868 8.448438 10.383501 9.653826 10.558138 43 H 2.929467 4.299339 4.257898 5.300039 5.282891 44 H 9.812742 8.162296 10.524453 8.998428 10.153257 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279825 3.311405 0.000000 34 H 9.881650 2.593496 1.778245 0.000000 35 H 8.298129 3.058454 4.283796 4.731118 0.000000 36 H 10.024210 2.492585 4.743926 4.530577 1.775881 37 H 9.105289 2.474359 4.898115 4.856639 1.774419 38 H 8.656439 4.034875 2.572680 3.479115 3.481534 39 H 10.486969 4.306995 4.508514 4.617255 3.520160 40 H 13.918168 4.511761 6.141408 4.678065 6.461830 41 H 12.964755 5.797299 6.571439 6.157513 5.546185 42 H 11.838369 4.756451 3.632049 2.540603 6.742318 43 H 6.622806 5.156435 4.671910 5.293423 5.938707 44 H 11.138660 6.907504 4.774804 5.187902 7.120413 45 H 4.583630 6.828216 6.012135 7.076295 6.644647 46 H 4.597356 5.589822 4.283275 5.827572 3.960673 47 H 2.675805 8.947587 7.746677 9.088697 8.163811 48 H 2.675812 8.059964 6.517608 8.175685 6.188119 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152543 4.691467 2.393579 0.000000 40 H 4.970553 6.179397 6.022934 4.948347 0.000000 41 H 4.520235 6.286865 4.733694 2.493944 4.298062 42 H 6.245979 7.042937 4.522062 5.254062 4.318865 43 H 6.830355 5.623635 6.644731 8.319404 9.355924 44 H 7.183438 8.308055 3.708367 4.557560 6.825333 45 H 7.949728 6.655176 7.500107 9.294510 11.201763 46 H 5.631545 5.100193 4.219263 5.944308 9.440566 47 H 9.706804 8.492905 8.836098 10.724632 13.291464 48 H 7.932122 7.348973 6.309565 8.009297 11.863966 41 42 43 44 45 41 H 0.000000 42 H 6.041905 0.000000 43 H 10.463811 7.606585 0.000000 44 H 5.539635 4.166563 9.360711 0.000000 45 H 11.637222 9.364648 2.295264 10.334920 0.000000 46 H 8.426104 7.827917 4.765973 7.323293 4.294920 47 H 13.175587 11.237037 4.714670 11.497250 2.454834 48 H 10.460061 10.014780 6.315971 8.904661 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290518243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869349657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2261. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2900 1143. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000525 -0.000003464 -0.000002353 2 9 0.000000381 -0.000002273 -0.000000385 3 9 -0.000000418 0.000001999 0.000000436 4 8 -0.000000403 0.000001672 0.000000482 5 7 0.000000126 -0.000000851 0.000003437 6 7 0.000000003 -0.000000544 -0.000001558 7 7 0.000000089 0.000000723 0.000004158 8 7 0.000000356 -0.000000828 0.000005617 9 7 -0.000000390 0.000001922 -0.000000557 10 6 0.000000012 0.000000131 0.000000272 11 6 0.000000074 -0.000000428 -0.000001701 12 6 0.000000231 -0.000001305 0.000001424 13 6 -0.000000140 0.000000643 0.000000168 14 6 -0.000000298 0.000001164 -0.000003089 15 6 0.000000148 -0.000001125 -0.000001870 16 6 0.000000216 -0.000000519 -0.000000030 17 6 -0.000000407 0.000002406 0.000000591 18 6 0.000000222 -0.000001427 -0.000001723 19 6 -0.000000096 -0.000000156 -0.000000062 20 6 -0.000000454 0.000002851 0.000000668 21 6 0.000000358 -0.000001767 0.000004197 22 6 0.000000577 -0.000003267 -0.000002133 23 6 -0.000000154 0.000001573 0.000000506 24 6 0.000000122 -0.000000842 -0.000001571 25 6 -0.000000053 0.000000575 0.000005484 26 6 0.000000302 -0.000001725 -0.000002060 27 6 -0.000000164 0.000000913 -0.000000853 28 6 0.000000102 -0.000001070 -0.000001854 29 6 -0.000000224 0.000001577 -0.000000475 30 6 -0.000000105 0.000000633 -0.000001065 31 6 -0.000000272 0.000001329 -0.000000745 32 1 0.000000232 -0.000001441 -0.000002145 33 1 0.000000304 -0.000001470 0.000001620 34 1 0.000000436 -0.000002534 0.000001060 35 1 -0.000000452 0.000002161 -0.000002691 36 1 -0.000000388 0.000001736 -0.000003058 37 1 -0.000000216 0.000000686 -0.000004440 38 1 -0.000000216 0.000001833 0.000001884 39 1 -0.000000520 0.000003388 0.000000827 40 1 0.000000225 -0.000001169 -0.000000168 41 1 -0.000000732 0.000004218 0.000000944 42 1 0.000000543 -0.000002832 0.000003762 43 1 0.000000733 -0.000004363 -0.000002335 44 1 -0.000000146 0.000001633 0.000006562 45 1 0.000000474 -0.000003110 -0.000002583 46 1 -0.000000300 0.000001662 -0.000000451 47 1 0.000000270 -0.000001846 -0.000002149 48 1 -0.000000510 0.000002931 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000043 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= -1.32D-11 DEPred=-4.02D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00311 0.00361 0.00452 0.00601 Eigenvalues --- 0.00766 0.00942 0.01140 0.01480 0.01501 Eigenvalues --- 0.01713 0.01852 0.01961 0.02095 0.02101 Eigenvalues --- 0.02142 0.02158 0.02167 0.02196 0.02204 Eigenvalues --- 0.02213 0.02216 0.02228 0.02245 0.02254 Eigenvalues --- 0.02267 0.02280 0.02288 0.02312 0.02467 Eigenvalues --- 0.02510 0.02705 0.02947 0.03759 0.03932 Eigenvalues --- 0.04945 0.05213 0.05267 0.05536 0.05612 Eigenvalues --- 0.05697 0.06026 0.06498 0.06578 0.06931 Eigenvalues --- 0.07635 0.08324 0.08434 0.09310 0.12225 Eigenvalues --- 0.14598 0.15056 0.15489 0.15907 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16034 0.16077 0.16150 0.16389 0.17103 Eigenvalues --- 0.17467 0.19467 0.20056 0.21980 0.22214 Eigenvalues --- 0.22828 0.23074 0.23283 0.23894 0.24009 Eigenvalues --- 0.24264 0.24714 0.24792 0.24984 0.25152 Eigenvalues --- 0.25512 0.25843 0.26075 0.26668 0.27159 Eigenvalues --- 0.28506 0.29227 0.29634 0.30260 0.31888 Eigenvalues --- 0.32598 0.32735 0.33498 0.34315 0.34520 Eigenvalues --- 0.34534 0.34613 0.34673 0.34917 0.35026 Eigenvalues --- 0.35424 0.35490 0.35534 0.35584 0.35654 Eigenvalues --- 0.35738 0.35831 0.35991 0.36062 0.36205 Eigenvalues --- 0.36325 0.40271 0.41270 0.42030 0.42608 Eigenvalues --- 0.42922 0.43508 0.44239 0.45829 0.46259 Eigenvalues --- 0.46555 0.46851 0.47508 0.47750 0.47893 Eigenvalues --- 0.47977 0.49055 0.49654 0.50344 0.51888 Eigenvalues --- 0.52433 0.53573 0.55115 0.56371 0.60860 Eigenvalues --- 0.63729 0.65131 1.28636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.39600010D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84160 0.15840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 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-3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.508069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701315 2.596193 2 9 0 -3.549691 -0.999814 1.766528 3 9 0 -6.991858 -0.956868 -1.398985 4 8 0 -0.814832 0.236490 -1.265643 5 7 0 -2.119190 2.019125 0.700691 6 7 0 1.555773 -1.052690 0.249863 7 7 0 -1.848932 2.725769 -0.421573 8 7 0 -3.658775 3.572139 0.623518 9 7 0 8.633153 0.990303 -1.670485 10 6 0 -1.514149 -0.222366 -0.134585 11 6 0 -0.878715 -1.580854 0.288816 12 6 0 -1.367184 0.817515 1.004029 13 6 0 -2.998762 -0.433021 -0.467692 14 6 0 -0.818945 -2.561850 -0.886568 15 6 0 0.489499 -1.408400 0.897814 16 6 0 -3.943045 -0.806086 0.487339 17 6 0 -3.470911 -0.247493 -1.767021 18 6 0 2.659024 -0.984269 1.074836 19 6 0 -5.286139 -0.988403 0.208158 20 6 0 -4.810068 -0.419798 -2.100279 21 6 0 -3.203794 2.529747 1.300530 22 6 0 2.417583 -1.300375 2.383234 23 6 0 -5.695396 -0.787350 -1.100656 24 6 0 3.954074 -0.573986 0.498434 25 6 0 -2.799274 3.644588 -0.421956 26 6 0 5.152260 -0.726557 1.207350 27 6 0 3.990508 -0.017044 -0.785806 28 6 0 6.357690 -0.323862 0.655586 29 6 0 5.190541 0.387152 -1.349139 30 6 0 6.379751 0.236116 -0.627252 31 6 0 7.625950 0.652930 -1.204324 32 1 0 -1.530206 -1.997643 1.061670 33 1 0 -0.313033 1.081604 1.107524 34 1 0 -1.735203 0.429371 1.952616 35 1 0 -0.160317 -2.178857 -1.666829 36 1 0 -1.815097 -2.714637 -1.308507 37 1 0 -0.436390 -3.527068 -0.546707 38 1 0 -1.012709 1.183298 -1.366094 39 1 0 -2.758102 0.033325 -2.532451 40 1 0 -5.983043 -1.274862 0.985295 41 1 0 -5.163970 -0.273341 -3.113414 42 1 0 -3.613147 2.120622 2.212751 43 1 0 3.102497 -1.307198 3.218098 44 1 0 -2.866901 4.390562 -1.200567 45 1 0 5.152771 -1.174168 2.194905 46 1 0 3.064224 0.097083 -1.336133 47 1 0 7.280695 -0.446782 1.210497 48 1 0 5.210202 0.820033 -2.342833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599890 4.266376 6.292658 0.000000 5 N 5.073723 3.506613 6.083426 2.957298 0.000000 6 N 2.560114 5.326240 8.705738 3.094917 4.810889 7 N 5.960631 4.643311 6.400535 2.824593 1.353463 8 N 7.159221 4.713928 5.975941 4.773206 2.188179 9 N 9.348039 12.813872 15.748212 9.486651 11.058655 10 C 3.851061 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107307 6.372484 2.392313 3.829918 12 C 3.663051 2.940651 6.368664 2.407092 1.449619 13 C 5.014795 2.369919 4.133587 2.419611 2.855134 14 C 3.920876 4.115320 6.398703 2.823902 5.019499 15 C 1.745048 4.151707 7.838998 3.014546 4.311850 16 C 5.234238 1.352251 3.588345 3.734384 3.369538 17 C 6.251300 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247146 9.962935 4.363000 5.656120 19 C 6.542569 2.333216 2.343797 4.864672 4.395154 20 C 7.400015 4.108183 2.353820 4.133914 4.586350 21 C 5.942854 3.576954 5.813201 4.189440 1.340487 22 C 1.715562 6.006582 10.146958 5.111239 5.867908 23 C 7.497681 3.587469 1.341101 4.989526 4.889826 24 C 3.981617 7.622066 11.115765 5.148913 6.606790 25 C 7.097815 5.188743 6.301250 4.032983 2.089253 26 C 4.705642 8.724179 12.422787 6.530646 7.789061 27 C 4.968937 8.020901 11.039549 4.835889 6.609393 28 C 6.079628 9.992362 13.521553 7.446488 8.794835 29 C 6.287200 9.382043 12.256416 6.007843 7.765135 30 C 6.759446 10.288418 13.446886 7.222851 8.784906 31 C 8.190484 11.681288 14.707470 8.451271 10.023140 32 H 2.775282 2.360256 6.080105 3.304466 4.075737 33 H 3.334518 3.904170 7.419210 2.568646 2.075250 34 H 3.346032 2.317233 6.386495 3.352831 2.059631 35 H 4.387966 4.966482 6.945139 2.534411 5.202441 36 H 4.787589 3.924956 5.467797 3.116331 5.151491 37 H 3.827553 4.629333 7.092706 3.850254 5.928582 38 H 5.212916 4.584275 6.350718 0.972466 2.488877 39 H 6.458436 4.491683 4.493320 2.328600 3.847704 40 H 6.948984 2.570443 2.608375 5.836207 5.085343 41 H 8.352833 5.191097 2.597624 4.752808 5.391983 42 H 5.822926 3.152818 5.825056 4.845591 2.128035 43 H 2.452447 6.815654 11.105683 6.150802 6.683395 44 H 8.043870 6.190800 6.756453 4.633739 3.130106 45 H 4.439305 8.714743 12.667095 7.041139 8.081535 46 H 4.898187 7.387393 10.111358 3.882201 5.891578 47 H 6.780266 10.858742 14.518105 8.493273 9.731313 48 H 7.108247 9.845528 12.366831 6.148324 8.026260 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.979983 2.254793 0.000000 9 N 7.612547 10.697931 12.767922 0.000000 10 C 3.203382 2.980930 4.424071 10.334278 0.000000 11 C 2.491426 4.471350 5.864647 10.046161 1.558375 12 C 3.551072 2.430197 3.603350 10.353242 1.548997 13 C 4.652167 3.361873 4.203292 11.780238 1.536037 14 C 3.034521 5.407033 6.926097 10.127905 2.553816 15 C 1.297424 4.929543 6.487618 8.869556 2.546985 16 C 5.509465 4.205405 4.389557 12.885805 2.574307 17 C 5.475738 3.644355 4.509939 12.167572 2.548410 18 C 1.379284 6.027047 7.802507 6.864834 4.411187 19 C 6.842341 5.099610 4.859976 14.184191 3.864219 20 C 6.815251 4.634757 4.967908 13.523805 3.842657 21 C 6.049069 2.199935 1.323606 12.300818 3.533918 22 C 2.314160 6.502302 7.984993 7.766155 4.791662 23 C 7.380634 5.253422 5.111335 14.449639 4.328432 24 C 2.458210 6.738671 8.669572 5.389340 5.515960 25 C 6.440667 1.321884 1.355362 11.802730 4.085029 26 C 3.736023 7.974248 9.821099 4.831787 6.818798 27 C 2.841322 6.461792 8.566211 4.832345 5.546846 28 C 4.873829 8.820950 10.747531 3.509326 7.912049 29 C 4.223920 7.475540 9.609678 3.509790 6.841018 30 C 5.069627 8.599530 10.652018 2.595179 7.922537 31 C 6.470769 9.730507 11.798636 1.159993 9.244020 32 H 3.327947 4.961070 5.978733 10.940126 2.140769 33 H 2.963651 2.720369 4.198930 9.368026 2.164683 34 H 3.990788 3.305019 3.917093 10.997468 2.197734 35 H 2.808366 5.334551 7.110475 9.347122 2.829928 36 H 4.068580 5.512333 6.830477 11.091597 2.771295 37 H 3.275023 6.411623 7.883649 10.194416 3.500352 38 H 3.769358 1.992638 4.082497 9.652593 1.934928 39 H 5.246925 3.540007 4.826444 11.463834 2.713404 40 H 7.577860 5.922432 5.387627 15.027220 4.725769 41 H 7.554731 5.218251 5.569380 13.929804 4.711392 42 H 6.374996 3.227743 2.152822 12.896860 3.924968 43 H 3.356717 7.350420 8.732386 7.730777 5.807819 44 H 7.161898 2.101101 2.150388 12.001409 4.923957 45 H 4.091007 8.430855 10.131141 5.633759 7.126028 46 H 2.472405 5.646727 7.817607 5.650009 4.744183 47 H 5.836495 9.801981 11.669116 3.492051 8.899938 48 H 4.856338 7.560055 9.748439 3.492512 7.154009 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838011 4.492073 17 C 3.567042 3.638492 1.394848 3.628274 4.912626 18 C 3.672784 4.411552 5.890145 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861068 5.831811 20 C 4.744614 4.798033 2.438513 4.689408 6.168574 21 C 4.829761 2.528396 3.456392 6.032849 5.414018 22 C 3.915461 4.551058 6.181979 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193694 6.529358 24 C 4.941010 5.523377 7.021054 5.352713 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171750 26 C 6.160048 6.702883 8.326529 6.588481 4.722505 27 C 5.225864 5.710067 7.008861 5.442153 4.126440 28 C 7.353918 7.816510 9.424269 7.674041 5.972483 29 C 6.587247 6.980428 8.277338 6.710030 5.511134 30 C 7.538295 7.938143 9.403707 7.727683 6.302803 31 C 8.919002 9.261769 10.705439 9.041683 7.719909 32 H 1.093369 2.820463 2.635079 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184150 2.624529 34 H 2.746417 1.088995 2.863249 4.224677 3.072346 35 H 2.167545 4.191450 3.541559 1.090542 2.755587 36 H 2.171109 4.245532 2.704404 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780690 3.754837 39 H 3.754626 3.880245 2.130405 3.633758 4.938847 40 H 5.160705 5.067993 3.424296 5.641642 6.474511 41 H 5.625670 5.706039 3.422494 5.392157 7.024245 42 H 4.987942 2.864166 3.752778 6.272073 5.569090 43 H 4.950316 5.421674 7.181545 5.813788 3.495957 44 H 6.467530 4.458257 4.880722 7.254567 7.021152 45 H 6.338564 6.920607 8.607334 6.861671 4.845968 46 H 4.582871 5.062881 6.147764 4.727688 3.726420 47 H 8.289246 8.742247 10.415553 8.629911 6.866063 48 H 7.054413 7.379938 8.513129 7.064591 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796696 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512201 4.146598 6.838997 4.231644 4.779690 22 C 6.655548 7.280627 1.367524 8.010968 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769767 1.475712 9.254055 9.142608 25 C 4.684392 4.172360 7.311615 5.295861 4.835215 26 C 9.124106 9.134301 2.510020 10.489381 10.501547 27 C 8.073707 7.529187 2.484021 9.380175 8.907311 28 C 10.313388 10.123055 3.780481 11.671356 11.503165 29 C 9.392490 8.694720 3.763646 10.680738 10.061191 30 C 10.434971 9.928167 4.269690 11.759692 11.305401 31 C 11.782703 11.147543 5.704853 13.092407 12.514313 32 H 2.751627 3.851084 4.310075 3.981718 4.821308 33 H 4.138236 4.472326 3.619671 5.461279 5.724294 34 H 2.923689 4.160111 4.698734 4.202661 5.157698 35 H 4.564424 3.834089 4.110042 5.586305 4.990226 36 H 3.375765 3.006453 5.356515 4.162726 3.855261 37 H 4.557370 4.631749 4.321668 5.525822 5.585497 38 H 3.997465 2.872396 4.913054 5.045468 4.186751 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413430 4.633226 7.090510 4.059967 5.146707 43 H 7.572834 8.317696 2.212357 8.917991 9.575035 44 H 5.568866 4.711395 8.037544 6.063866 5.265448 45 H 9.262026 9.535380 2.740327 10.627912 10.875470 46 H 7.296752 6.558383 2.673253 8.561056 7.928150 47 H 11.252751 11.158062 4.654798 12.618373 12.535889 48 H 9.717822 8.765437 4.630817 10.952221 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793423 8.844269 0.000000 24 C 7.842933 2.537896 9.783398 0.000000 25 C 2.091282 7.716044 5.337624 8.015684 0.000000 26 C 8.968603 3.031572 11.090637 1.400532 9.218917 27 C 7.911822 3.763489 9.721586 1.400280 7.722763 28 C 9.999050 4.411665 12.189179 2.421699 10.037912 29 C 9.059598 4.946479 10.951933 2.422017 8.678001 30 C 10.040987 5.207937 12.127686 2.794163 9.793586 31 C 11.272981 6.619144 13.399381 4.229348 10.874163 32 H 4.832723 4.221108 4.846572 5.693976 5.970464 33 H 3.238961 3.841552 6.110555 4.617377 3.884532 34 H 2.644533 4.519190 5.146456 5.957285 4.136237 35 H 6.343416 4.880605 5.735324 4.918555 6.513548 36 H 6.019893 5.791775 4.337552 6.413326 6.495715 37 H 6.910558 4.657023 5.955675 5.393439 7.551916 38 H 3.704680 5.656235 5.087383 5.588689 3.184519 39 H 4.595923 7.261572 3.369160 7.389750 4.182954 40 H 4.722145 8.516185 2.161388 9.973694 6.026419 41 H 5.584128 9.420609 2.144251 9.811960 5.309040 42 H 1.080325 6.935559 4.875524 8.213564 3.150641 43 H 7.626828 1.079885 9.814519 2.942678 8.520626 44 H 3.135540 8.553137 5.900944 8.605757 1.080410 45 H 9.184283 2.744567 11.344297 2.162199 9.659367 46 H 7.222043 4.025509 8.807305 2.146580 6.913836 47 H 10.899190 5.074820 13.184701 3.404353 11.000454 48 H 9.326979 5.884773 11.093184 3.404988 8.707444 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757503 4.828270 6.832139 6.066860 6.965462 34 H 7.023442 6.362547 8.230708 7.672633 8.517367 35 H 6.212371 4.762246 7.163730 5.942812 7.048780 36 H 7.669815 6.423027 8.738873 7.661704 8.736509 37 H 6.492502 5.654632 7.606941 6.901259 7.786387 38 H 6.948165 5.177812 7.789833 6.254155 7.489427 39 H 8.782788 6.971158 9.663789 8.044026 9.336556 40 H 11.151006 10.207381 12.381712 11.535201 12.558744 41 H 11.193704 9.449229 12.122564 10.524487 11.819393 42 H 9.270902 8.448463 10.383537 9.653855 10.558172 43 H 2.929467 4.299338 4.257898 5.300038 5.282890 44 H 9.812742 8.162296 10.524456 8.998430 10.153260 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279846 3.311401 0.000000 34 H 9.881672 2.593493 1.778245 0.000000 35 H 8.298125 3.058454 4.283802 4.731120 0.000000 36 H 10.024207 2.492585 4.743928 4.530573 1.775881 37 H 9.105282 2.474359 4.898117 4.856639 1.774419 38 H 8.656437 4.034876 2.572678 3.479114 3.481537 39 H 10.486962 4.307002 4.508511 4.617250 3.520162 40 H 13.918172 4.511763 6.141408 4.678063 6.461819 41 H 12.964747 5.797308 6.571437 6.157508 5.546183 42 H 11.838405 4.756442 3.632057 2.540605 6.742307 43 H 6.622805 5.156436 4.671909 5.293435 5.938708 44 H 11.138664 6.907505 4.774801 5.187903 7.120411 45 H 4.583630 6.828215 6.012147 7.076314 6.644644 46 H 4.597356 5.589823 4.283294 5.827588 3.960672 47 H 2.675805 8.947586 7.746694 9.088718 8.163807 48 H 2.675811 8.059965 6.517630 8.175704 6.188117 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152554 4.691474 2.393580 0.000000 40 H 4.970539 6.179387 6.022939 4.948347 0.000000 41 H 4.520240 6.286870 4.733698 2.493945 4.298062 42 H 6.245957 7.042925 4.522055 5.254033 4.318839 43 H 6.830356 5.623637 6.644719 8.319401 9.355933 44 H 7.183439 8.308055 3.708365 4.557550 6.825347 45 H 7.949724 6.655170 7.500100 9.294506 11.201770 46 H 5.631545 5.100192 4.219259 5.944302 9.440567 47 H 9.706800 8.492898 8.836093 10.724627 13.291470 48 H 7.932121 7.348969 6.309564 8.009290 11.863968 41 42 43 44 45 41 H 0.000000 42 H 6.041866 0.000000 43 H 10.463812 7.606611 0.000000 44 H 5.539630 4.166563 9.360703 0.000000 45 H 11.637220 9.364682 2.295265 10.334920 0.000000 46 H 8.426098 7.827936 4.765972 7.323291 4.294920 47 H 13.175583 11.237076 4.714670 11.497253 2.454834 48 H 10.460053 10.014807 6.315970 8.904663 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289406293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868237461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3362 453. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000581 -0.000003459 -0.000002279 2 9 0.000000407 -0.000002259 -0.000000321 3 9 -0.000000300 0.000002015 0.000000485 4 8 -0.000000190 0.000001679 0.000000740 5 7 0.000000173 -0.000000916 0.000003248 6 7 0.000000060 -0.000000310 -0.000001623 7 7 -0.000000086 0.000000519 0.000003778 8 7 0.000000408 -0.000000871 0.000005762 9 7 -0.000000445 0.000001906 -0.000000501 10 6 -0.000000023 0.000000186 0.000000063 11 6 0.000000005 -0.000000371 -0.000001842 12 6 0.000000364 -0.000001452 0.000001480 13 6 -0.000000078 0.000000726 0.000000267 14 6 -0.000000260 0.000001168 -0.000003072 15 6 0.000000215 -0.000001285 -0.000001827 16 6 0.000000027 -0.000000586 -0.000000008 17 6 -0.000000438 0.000002407 0.000000523 18 6 0.000000218 -0.000001546 -0.000001784 19 6 0.000000004 -0.000000141 0.000000015 20 6 -0.000000509 0.000002844 0.000000698 21 6 0.000000206 -0.000001393 0.000004270 22 6 0.000000499 -0.000003270 -0.000002160 23 6 -0.000000286 0.000001579 0.000000338 24 6 0.000000142 -0.000000815 -0.000001551 25 6 0.000000043 0.000000580 0.000005684 26 6 0.000000221 -0.000001773 -0.000002051 27 6 -0.000000191 0.000000885 -0.000000783 28 6 0.000000096 -0.000001113 -0.000001699 29 6 -0.000000362 0.000001607 -0.000000586 30 6 -0.000000210 0.000000603 -0.000001002 31 6 0.000000032 0.000001429 -0.000000922 32 1 0.000000165 -0.000001398 -0.000002131 33 1 0.000000331 -0.000001457 0.000001616 34 1 0.000000441 -0.000002577 0.000001113 35 1 -0.000000437 0.000002169 -0.000002713 36 1 -0.000000364 0.000001738 -0.000003039 37 1 -0.000000205 0.000000701 -0.000004433 38 1 -0.000000302 0.000001780 0.000001950 39 1 -0.000000602 0.000003341 0.000000789 40 1 0.000000203 -0.000001148 -0.000000189 41 1 -0.000000699 0.000004199 0.000000959 42 1 0.000000618 -0.000002827 0.000003731 43 1 0.000000695 -0.000004356 -0.000002334 44 1 -0.000000157 0.000001599 0.000006565 45 1 0.000000484 -0.000003067 -0.000002615 46 1 -0.000000302 0.000001634 -0.000000464 47 1 0.000000301 -0.000001821 -0.000002139 48 1 -0.000000495 0.000002918 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000065 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= 2.73D-12 DEPred=-6.51D-12 R=-4.19D-01 Trust test=-4.19D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00304 0.00333 0.00479 0.00637 Eigenvalues --- 0.00772 0.00927 0.01190 0.01480 0.01493 Eigenvalues --- 0.01735 0.01862 0.01968 0.02098 0.02102 Eigenvalues --- 0.02149 0.02161 0.02174 0.02196 0.02208 Eigenvalues --- 0.02213 0.02216 0.02230 0.02245 0.02253 Eigenvalues --- 0.02270 0.02279 0.02288 0.02314 0.02475 Eigenvalues --- 0.02514 0.02709 0.02980 0.03758 0.03949 Eigenvalues --- 0.04956 0.05233 0.05263 0.05564 0.05612 Eigenvalues --- 0.05694 0.06010 0.06511 0.06575 0.06975 Eigenvalues --- 0.07662 0.08301 0.08439 0.09295 0.12224 Eigenvalues --- 0.14469 0.15287 0.15448 0.15892 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16033 0.16075 0.16146 0.16411 0.17128 Eigenvalues --- 0.17535 0.19550 0.20294 0.21978 0.22177 Eigenvalues --- 0.22787 0.23004 0.23280 0.23939 0.24019 Eigenvalues --- 0.24246 0.24750 0.24797 0.24995 0.25176 Eigenvalues --- 0.25508 0.25836 0.26074 0.26749 0.27252 Eigenvalues --- 0.28602 0.29248 0.29664 0.30333 0.31918 Eigenvalues --- 0.32498 0.32669 0.33683 0.34471 0.34530 Eigenvalues --- 0.34540 0.34615 0.34699 0.34928 0.35031 Eigenvalues --- 0.35399 0.35490 0.35531 0.35583 0.35652 Eigenvalues --- 0.35734 0.35826 0.35991 0.36059 0.36191 Eigenvalues --- 0.36395 0.40307 0.41354 0.42034 0.42643 Eigenvalues --- 0.42979 0.43521 0.44250 0.45849 0.46079 Eigenvalues --- 0.46554 0.46830 0.47502 0.47723 0.47849 Eigenvalues --- 0.48000 0.49118 0.49655 0.50176 0.51967 Eigenvalues --- 0.52416 0.53571 0.55034 0.56388 0.61008 Eigenvalues --- 0.64360 0.65245 1.28656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-8.86130567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80720791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 0.00000 0.00000 -0.00003 -0.00003 -2.84317 D6 -0.75740 -0.00000 0.00000 -0.00003 -0.00003 -0.75743 D7 1.35580 -0.00000 0.00000 -0.00003 -0.00003 1.35577 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00002 0.00002 -1.02794 D11 1.05839 0.00000 0.00000 0.00002 0.00002 1.05841 D12 3.12152 0.00000 0.00000 0.00002 0.00002 3.12154 D13 1.97335 0.00000 0.00000 0.00004 0.00004 1.97338 D14 -2.22349 0.00000 0.00000 0.00004 0.00004 -2.22346 D15 -0.16036 0.00000 0.00000 0.00004 0.00004 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02901 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 0.00001 0.00001 -0.92112 D31 1.25054 0.00000 0.00000 0.00001 0.00001 1.25056 D32 -2.98699 -0.00000 0.00000 0.00001 0.00001 -2.98698 D33 -2.99194 0.00000 0.00000 0.00002 0.00002 -2.99192 D34 -0.82027 0.00000 0.00000 0.00002 0.00002 -0.82025 D35 1.22539 0.00000 0.00000 0.00002 0.00002 1.22541 D36 1.17489 0.00000 0.00000 0.00002 0.00002 1.17491 D37 -2.93662 0.00000 0.00000 0.00001 0.00001 -2.93660 D38 -0.89096 0.00000 0.00000 0.00001 0.00001 -0.89095 D39 1.23017 0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85398 0.00000 0.00000 0.00001 0.00001 -0.85396 D41 -2.96117 0.00000 0.00000 0.00001 0.00001 -2.96116 D42 -2.99822 -0.00000 0.00000 0.00001 0.00001 -2.99821 D43 1.20082 -0.00000 0.00000 0.00001 0.00001 1.20083 D44 -0.90638 -0.00000 0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 0.00000 0.00000 0.00001 0.00001 -0.88801 D46 -2.97216 0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20383 0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07151 0.00000 0.00000 0.00002 0.00002 -3.07149 D49 0.06364 0.00000 0.00000 0.00002 0.00002 0.06366 D50 1.14881 0.00000 0.00000 0.00002 0.00002 1.14883 D51 -1.99922 0.00000 0.00000 0.00002 0.00002 -1.99920 D52 -0.96988 -0.00000 0.00000 0.00002 0.00002 -0.96987 D53 2.16527 -0.00000 0.00000 0.00002 0.00002 2.16529 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07252 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00002 0.00002 1.93001 D64 -1.22226 0.00000 0.00000 0.00002 0.00002 -1.22224 D65 -2.17097 0.00000 0.00000 0.00002 0.00002 -2.17096 D66 0.95996 0.00000 0.00000 0.00002 0.00002 0.95998 D67 -0.10475 0.00000 0.00000 0.00002 0.00002 -0.10474 D68 3.02618 0.00000 0.00000 0.00002 0.00002 3.02620 D69 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D70 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 -0.00000 -0.00000 -3.13279 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01623 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 -0.00000 0.00000 0.00002 0.00002 -2.92631 D90 0.21689 0.00000 0.00000 0.00002 0.00002 0.21691 D91 0.22993 0.00000 0.00000 0.00002 0.00002 0.22995 D92 -2.91004 0.00000 0.00000 0.00002 0.00002 -2.91001 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000039 0.000004 NO Predicted change in Energy=-3.288352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763172 -1.701354 2.596179 2 9 0 -3.549682 -0.999755 1.766544 3 9 0 -6.991872 -0.956859 -1.398945 4 8 0 -0.814835 0.236466 -1.265672 5 7 0 -2.119165 2.019124 0.700665 6 7 0 1.555767 -1.052697 0.249857 7 7 0 -1.848947 2.725744 -0.421624 8 7 0 -3.658731 3.572159 0.623534 9 7 0 8.633143 0.990361 -1.670440 10 6 0 -1.514146 -0.222375 -0.134605 11 6 0 -0.878720 -1.580865 0.288801 12 6 0 -1.367157 0.817514 1.003999 13 6 0 -2.998764 -0.433022 -0.467695 14 6 0 -0.818950 -2.561865 -0.886581 15 6 0 0.489493 -1.408417 0.897803 16 6 0 -3.943044 -0.806055 0.487352 17 6 0 -3.470920 -0.247525 -1.767025 18 6 0 2.659016 -0.984285 1.074833 19 6 0 -5.286141 -0.988366 0.208186 20 6 0 -4.810082 -0.419828 -2.100270 21 6 0 -3.203734 2.529773 1.300544 22 6 0 2.417574 -1.300408 2.383226 23 6 0 -5.695406 -0.787344 -1.100630 24 6 0 3.954066 -0.573988 0.498440 25 6 0 -2.799275 3.644577 -0.421979 26 6 0 5.152254 -0.726585 1.207348 27 6 0 3.990498 -0.017005 -0.785782 28 6 0 6.357683 -0.323875 0.655593 29 6 0 5.190530 0.387207 -1.349106 30 6 0 6.379742 0.236144 -0.627227 31 6 0 7.625940 0.652974 -1.204289 32 1 0 -1.530216 -1.997648 1.061653 33 1 0 -0.313002 1.081599 1.107471 34 1 0 -1.735159 0.429380 1.952596 35 1 0 -0.160316 -2.178878 -1.666839 36 1 0 -1.815101 -2.714647 -1.308524 37 1 0 -0.436403 -3.527084 -0.546714 38 1 0 -1.012727 1.183269 -1.366140 39 1 0 -2.758116 0.033265 -2.532469 40 1 0 -5.983043 -1.274799 0.985335 41 1 0 -5.163989 -0.273395 -3.113406 42 1 0 -3.613051 2.120669 2.212791 43 1 0 3.102487 -1.307238 3.218091 44 1 0 -2.866927 4.390537 -1.200602 45 1 0 5.152766 -1.174229 2.194888 46 1 0 3.064212 0.097141 -1.336103 47 1 0 7.280690 -0.446816 1.210497 48 1 0 5.210188 0.820120 -2.342786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755341 4.676626 0.000000 4 O 4.599907 4.266376 6.292660 0.000000 5 N 5.073736 3.506581 6.083430 2.957301 0.000000 6 N 2.560114 5.326232 8.705737 3.094919 4.810866 7 N 5.960663 4.643266 6.400500 2.824590 1.353463 8 N 7.159224 4.713890 5.975973 4.773226 2.188179 9 N 9.348038 12.813846 15.748221 9.486648 11.058600 10 C 3.851069 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107322 6.372479 2.392312 3.829916 12 C 3.663064 2.940639 6.368670 2.407090 1.449619 13 C 5.014793 2.369919 4.133588 2.419613 2.855133 14 C 3.920867 4.115355 6.398713 2.823895 5.019499 15 C 1.745048 4.151705 7.838991 3.014555 4.311845 16 C 5.234231 1.352251 3.588344 3.734385 3.369522 17 C 6.251296 3.613607 3.610504 2.745977 3.613092 18 C 2.534346 6.247130 9.962930 4.363008 5.656101 19 C 6.542557 2.333216 2.343796 4.864673 4.395142 20 C 7.400007 4.108183 2.353820 4.133917 4.586367 21 C 5.942849 3.576927 5.813247 4.189458 1.340487 22 C 1.715562 6.006566 10.146946 5.111253 5.867905 23 C 7.497669 3.587469 1.341101 4.989529 4.889830 24 C 3.981616 7.622047 11.115765 5.148917 6.606759 25 C 7.097837 5.188695 6.301233 4.032994 2.089252 26 C 4.705641 8.724162 12.422784 6.530654 7.789042 27 C 4.968936 8.020877 11.039553 4.835883 6.609336 28 C 6.079628 9.992342 13.521554 7.446493 8.794807 29 C 6.287198 9.382017 12.256423 6.007836 7.765073 30 C 6.759445 10.288393 13.446890 7.222849 8.784858 31 C 8.190482 11.681262 14.707477 8.451268 10.023088 32 H 2.775282 2.360276 6.080088 3.304464 4.075738 33 H 3.334551 3.904165 7.419214 2.568637 2.075252 34 H 3.346025 2.317226 6.386511 3.352829 2.059631 35 H 4.387958 4.966513 6.945160 2.534406 5.202441 36 H 4.787583 3.925005 5.467810 3.116317 5.151493 37 H 3.827538 4.629369 7.092709 3.850249 5.928581 38 H 5.212949 4.584260 6.350700 0.972466 2.488884 39 H 6.458436 4.491683 4.493319 2.328605 3.847733 40 H 6.948971 2.570444 2.608373 5.836208 5.085324 41 H 8.352823 5.191097 2.597625 4.752811 5.392007 42 H 5.822901 3.152808 5.825139 4.845610 2.128034 43 H 2.452447 6.815635 11.105668 6.150819 6.683395 44 H 8.043898 6.190747 6.756416 4.633748 3.130106 45 H 4.439305 8.714730 12.667088 7.041150 8.081533 46 H 4.898184 7.387367 10.111365 3.882188 5.891506 47 H 6.780267 10.858724 14.518104 8.493281 9.731293 48 H 7.108246 9.845500 12.366842 6.148312 8.026184 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979965 2.254793 0.000000 9 N 7.612548 10.697911 12.767857 0.000000 10 C 3.203375 2.980919 4.424083 10.334263 0.000000 11 C 2.491427 4.471345 5.864653 10.046162 1.558375 12 C 3.551042 2.430198 3.603350 10.353188 1.548997 13 C 4.652163 3.361846 4.203310 11.780232 1.536037 14 C 3.034528 5.407022 6.926113 10.127922 2.553816 15 C 1.297424 4.929552 6.487613 8.869557 2.546985 16 C 5.509460 4.205364 4.389548 12.885793 2.574307 17 C 5.475737 3.644342 4.509992 12.167581 2.548410 18 C 1.379284 6.027058 7.802485 6.864833 4.411182 19 C 6.842337 5.099566 4.859976 14.184183 3.864220 20 C 6.815251 4.634738 4.967965 13.523819 3.842658 21 C 6.049039 2.199935 1.323605 12.300739 3.533933 22 C 2.314160 6.502329 7.984980 7.766153 4.791665 23 C 7.380632 5.253388 5.111365 14.449645 4.328433 24 C 2.458210 6.738673 8.669536 5.389340 5.515952 25 C 6.440662 1.321884 1.355363 11.802699 4.085028 26 C 3.736021 7.974267 9.821074 4.831786 6.818794 27 C 2.841324 6.461764 8.566152 4.832345 5.546829 28 C 4.873828 8.820960 10.747495 3.509326 7.912042 29 C 4.223921 7.475507 9.609612 3.509791 6.841000 30 C 5.069627 8.599517 10.651964 2.595179 7.922524 31 C 6.470770 9.730489 11.798575 1.159993 9.244005 32 H 3.327948 4.961062 5.978735 10.940128 2.140768 33 H 2.963615 2.720381 4.198927 9.367958 2.164682 34 H 3.990747 3.305020 3.917090 10.997399 2.197735 35 H 2.808371 5.334543 7.110495 9.347139 2.829929 36 H 4.068584 5.512312 6.830501 11.091613 2.771295 37 H 3.275036 6.411613 7.883662 10.194446 3.500352 38 H 3.769370 1.992638 4.082516 9.652597 1.934925 39 H 5.246926 3.540014 4.826513 11.463852 2.713405 40 H 7.577857 5.922384 5.387609 15.027208 4.725770 41 H 7.554731 5.218240 5.569453 13.929827 4.711392 42 H 6.374954 3.227742 2.152823 12.896757 3.924987 43 H 3.356717 7.350453 8.732371 7.730774 5.807822 44 H 7.161902 2.101101 2.150388 12.001398 4.923954 45 H 4.091004 8.430890 10.131131 5.633759 7.126028 46 H 2.472409 5.646676 7.817537 5.650010 4.744160 47 H 5.836494 9.802001 11.669088 3.492050 8.899933 48 H 4.856340 7.560004 9.748359 3.492513 7.153987 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526739 2.528214 0.000000 14 C 1.532140 3.910885 3.075552 0.000000 15 C 1.507525 2.900551 3.870907 2.495294 0.000000 16 C 3.166991 3.088381 1.393891 3.838036 4.492070 17 C 3.567032 3.638502 1.394847 3.628264 4.912622 18 C 3.672783 4.411526 5.890141 4.293268 2.217670 19 C 4.447798 4.387819 2.448942 4.861091 5.831806 20 C 4.744604 4.798044 2.438514 4.689402 6.168569 21 C 4.829768 2.528396 3.456420 6.032867 5.414007 22 C 3.915461 4.551049 6.181976 4.770535 2.436318 23 C 5.075495 5.073340 2.792495 5.193704 6.529353 24 C 4.941010 5.523340 7.021049 5.352721 3.585949 25 C 5.612395 3.475149 4.082732 6.531267 6.171756 26 C 6.160046 6.702858 8.326526 6.588479 4.722504 27 C 5.225866 5.710008 7.008853 5.442174 4.126441 28 C 7.353917 7.816476 9.424266 7.674045 5.972482 29 C 6.587249 6.980367 8.277330 6.710053 5.511135 30 C 7.538296 7.938093 9.403701 7.727696 6.302803 31 C 8.919003 9.261717 10.705433 9.041698 7.719909 32 H 1.093369 2.820470 2.635070 2.149385 2.110277 33 H 2.842353 1.091645 3.462447 4.184143 2.624527 34 H 2.746414 1.088995 2.863257 4.224678 3.072323 35 H 2.167545 4.191444 3.541574 1.090542 2.755585 36 H 2.171109 4.245536 2.704415 1.092563 3.447502 37 H 2.163677 4.706012 4.018103 1.092474 2.726291 38 H 3.224472 2.424243 2.713658 3.780681 3.754856 39 H 3.754611 3.880260 2.130405 3.633732 4.938844 40 H 5.160712 5.067991 3.424297 5.641672 6.474508 41 H 5.625657 5.706053 3.422494 5.392143 7.024239 42 H 4.987951 2.864163 3.752824 6.272099 5.569068 43 H 4.950316 5.421669 7.181541 5.813784 3.495956 44 H 6.467529 4.458258 4.880702 7.254564 7.021163 45 H 6.338560 6.920596 8.607332 6.861660 4.845966 46 H 4.582874 5.062810 6.147754 4.727720 3.726422 47 H 8.289244 8.742221 10.415550 8.629909 6.866062 48 H 7.054416 7.379867 8.513121 7.064621 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630543 6.796697 0.000000 19 C 1.383864 2.783043 7.992285 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512209 4.146655 6.838961 4.231663 4.779752 22 C 6.655538 7.280626 1.367524 8.010955 8.550799 23 C 2.364913 2.384077 8.635265 1.385968 1.384972 24 C 7.900527 7.769771 1.475712 9.254047 9.142612 25 C 4.684358 4.172374 7.311617 5.295825 4.835223 26 C 9.124097 9.134305 2.510020 10.489372 10.501550 27 C 8.073695 7.529192 2.484021 9.380167 8.907320 28 C 10.313378 10.123060 3.780481 11.671347 11.503172 29 C 9.392477 8.694726 3.763646 10.680730 10.061202 30 C 10.434959 9.928173 4.269690 11.759683 11.305410 31 C 11.782691 11.147551 5.704853 13.092399 12.514325 32 H 2.751627 3.851063 4.310076 3.981711 4.821286 33 H 4.138235 4.472331 3.619645 5.461280 5.724300 34 H 2.923695 4.160126 4.698691 4.202671 5.157715 35 H 4.564451 3.834092 4.110043 5.586333 4.990235 36 H 3.375801 3.006435 5.356516 4.162760 3.855252 37 H 4.557392 4.631734 4.321674 5.525841 5.585485 38 H 3.997449 2.872384 4.913078 5.045450 4.186737 39 H 3.350796 1.082977 6.587363 3.865984 2.145380 40 H 2.151582 3.865428 8.647405 1.082440 3.409951 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413465 4.633300 7.090452 4.060020 5.146794 43 H 7.572821 8.317695 2.212357 8.917975 9.575030 44 H 5.568823 4.711396 8.037559 6.063817 5.265440 45 H 9.262018 9.535381 2.740326 10.627902 10.875469 46 H 7.296738 6.558387 2.673252 8.561048 7.928160 47 H 11.252741 11.158068 4.654798 12.618365 12.535895 48 H 9.717808 8.765444 4.630817 10.952215 10.099609 21 22 23 24 25 21 C 0.000000 22 C 6.887786 0.000000 23 C 4.793468 8.844260 0.000000 24 C 7.842883 2.537895 9.783397 0.000000 25 C 2.091282 7.716059 5.337608 8.015677 0.000000 26 C 8.968561 3.031573 11.090634 1.400532 9.218925 27 C 7.911751 3.763486 9.721588 1.400280 7.722729 28 C 9.998998 4.411665 12.189179 2.421699 10.037911 29 C 9.059520 4.946477 10.951937 2.422017 8.677961 30 C 10.040918 5.207936 12.127689 2.794162 9.793563 31 C 11.272906 6.619142 13.399385 4.229348 10.874135 32 H 4.832730 4.221108 4.846557 5.693977 5.970459 33 H 3.238953 3.841556 6.110559 4.617333 3.884537 34 H 2.644529 4.519159 5.146471 5.957231 4.136235 35 H 6.343433 4.880600 5.735345 4.918561 6.513555 36 H 6.019923 5.791772 4.337566 6.413332 6.495712 37 H 6.910572 4.657019 5.955679 5.393454 7.551916 38 H 3.704698 5.656268 5.087366 5.588707 3.184530 39 H 4.595989 7.261577 3.369160 7.389760 4.182993 40 H 4.722149 8.516169 2.161387 9.973683 6.026373 41 H 5.584201 9.420606 2.144251 9.811968 5.309063 42 H 1.080325 6.935507 4.875602 8.213492 3.150641 43 H 7.626799 1.079885 9.814508 2.942677 8.520644 44 H 3.135540 8.553165 5.900910 8.605765 1.080410 45 H 9.184256 2.744570 11.344292 2.162199 9.659391 46 H 7.221963 4.025506 8.807308 2.146579 6.913783 47 H 10.899143 5.074821 13.184701 3.404353 11.000462 48 H 9.326889 5.884771 11.093191 3.404988 8.707385 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803840 6.149329 8.073745 7.527797 8.391042 33 H 5.757476 4.828193 6.832100 6.066780 6.965400 34 H 7.023397 6.362477 8.230656 7.672561 8.517302 35 H 6.212367 4.762270 7.163731 5.942836 7.048793 36 H 7.669813 6.423045 8.738875 7.661724 8.736520 37 H 6.492504 5.654667 7.606951 6.901296 7.786411 38 H 6.948192 5.177811 7.789854 6.254151 7.489435 39 H 8.782798 6.971171 9.663802 8.044040 9.336570 40 H 11.150994 10.207371 12.381701 11.535190 12.558732 41 H 11.193710 9.449243 12.122575 10.524505 11.819409 42 H 9.270833 8.448375 10.383458 9.653758 10.558080 43 H 2.929469 4.299333 4.257899 5.300034 5.282888 44 H 9.812768 8.162277 10.524474 8.998406 10.153256 45 H 1.084260 3.402121 2.131749 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279780 3.311415 0.000000 34 H 9.881604 2.593501 1.778245 0.000000 35 H 8.298140 3.058454 4.283785 4.731115 0.000000 36 H 10.024221 2.492586 4.743923 4.530585 1.775881 37 H 9.105310 2.474358 4.898113 4.856637 1.774419 38 H 8.656442 4.034874 2.572684 3.479118 3.481530 39 H 10.486978 4.306978 4.508519 4.617267 3.520150 40 H 13.918161 4.511763 6.141408 4.678070 6.461852 41 H 12.964767 5.797281 6.571445 6.157527 5.546184 42 H 11.838306 4.756454 3.632041 2.540598 6.742329 43 H 6.622802 5.156436 4.671918 5.293405 5.938702 44 H 11.138655 6.907496 4.774809 5.187901 7.120416 45 H 4.583630 6.828213 6.012142 7.076283 6.644629 46 H 4.597357 5.589826 4.283198 5.827511 3.960711 47 H 2.675804 8.947586 7.746665 9.088672 8.163803 48 H 2.675812 8.059968 6.517536 8.175624 6.188151 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980059 4.815707 0.000000 39 H 3.152513 4.691445 2.393577 0.000000 40 H 4.970582 6.179416 6.022920 4.948346 0.000000 41 H 4.520217 6.286848 4.733686 2.493944 4.298061 42 H 6.246003 7.042945 4.522073 5.254108 4.318878 43 H 6.830352 5.623631 6.644756 8.319408 9.355913 44 H 7.183426 8.308052 3.708373 4.557579 6.825286 45 H 7.949714 6.655157 7.500135 9.294514 11.201758 46 H 5.631573 5.100241 4.219243 5.944314 9.440558 47 H 9.706798 8.492901 8.836119 10.724639 13.291459 48 H 7.932148 7.349017 6.309548 8.009306 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041963 0.000000 43 H 10.463809 7.606551 0.000000 44 H 5.539637 4.166563 9.360736 0.000000 45 H 11.637221 9.364626 2.295274 10.334962 0.000000 46 H 8.426114 7.827845 4.765966 7.323252 4.294920 47 H 13.175593 11.237000 4.714673 11.497282 2.454835 48 H 10.460076 10.014702 6.315965 8.904620 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627181 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296275061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875106379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000366 -0.000003423 -0.000002387 2 9 0.000000362 -0.000002279 -0.000000362 3 9 -0.000000635 0.000001996 0.000000330 4 8 -0.000000653 0.000001735 0.000000210 5 7 -0.000000042 -0.000000899 0.000003802 6 7 -0.000000228 -0.000000669 -0.000001344 7 7 0.000000025 0.000000622 0.000004300 8 7 0.000000363 -0.000000798 0.000005355 9 7 -0.000000571 0.000001836 -0.000000473 10 6 0.000000057 0.000000083 0.000000598 11 6 0.000000138 -0.000000279 -0.000001640 12 6 0.000000167 -0.000001300 0.000001214 13 6 -0.000000225 0.000000554 0.000000317 14 6 -0.000000307 0.000001117 -0.000003097 15 6 0.000000402 -0.000001140 -0.000002043 16 6 0.000000683 -0.000000409 -0.000000106 17 6 -0.000000527 0.000002434 0.000000449 18 6 0.000000326 -0.000001276 -0.000001683 19 6 -0.000000551 -0.000000172 -0.000000417 20 6 -0.000000327 0.000002870 0.000000601 21 6 0.000000718 -0.000002035 0.000003987 22 6 0.000000629 -0.000003371 -0.000002163 23 6 0.000000173 0.000001519 0.000000945 24 6 0.000000126 -0.000000861 -0.000001587 25 6 -0.000000124 0.000000842 0.000005534 26 6 0.000000312 -0.000001650 -0.000002187 27 6 -0.000000197 0.000000895 -0.000000811 28 6 -0.000000086 -0.000001078 -0.000001908 29 6 -0.000000113 0.000001506 -0.000000365 30 6 -0.000000123 0.000000616 -0.000001032 31 6 -0.000000012 0.000001466 -0.000000901 32 1 0.000000274 -0.000001507 -0.000002080 33 1 0.000000280 -0.000001482 0.000001598 34 1 0.000000428 -0.000002537 0.000001045 35 1 -0.000000477 0.000002152 -0.000002634 36 1 -0.000000437 0.000001721 -0.000003081 37 1 -0.000000212 0.000000661 -0.000004466 38 1 -0.000000084 0.000001887 0.000001870 39 1 -0.000000433 0.000003455 0.000000877 40 1 0.000000318 -0.000001184 -0.000000122 41 1 -0.000000760 0.000004230 0.000000964 42 1 0.000000448 -0.000002806 0.000003787 43 1 0.000000782 -0.000004354 -0.000002330 44 1 -0.000000165 0.000001691 0.000006554 45 1 0.000000458 -0.000003110 -0.000002494 46 1 -0.000000320 0.000001638 -0.000000475 47 1 0.000000283 -0.000001824 -0.000002124 48 1 -0.000000508 0.000002915 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000104 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= 3.05D-11 DEPred=-3.29D-11 R=-9.27D-01 Trust test=-9.27D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00302 0.00357 0.00504 0.00605 Eigenvalues --- 0.00772 0.00930 0.01184 0.01478 0.01488 Eigenvalues --- 0.01731 0.01856 0.01966 0.02097 0.02101 Eigenvalues --- 0.02148 0.02161 0.02174 0.02196 0.02207 Eigenvalues --- 0.02212 0.02217 0.02229 0.02244 0.02255 Eigenvalues --- 0.02269 0.02279 0.02288 0.02314 0.02477 Eigenvalues --- 0.02514 0.02711 0.02988 0.03743 0.03944 Eigenvalues --- 0.04950 0.05233 0.05273 0.05569 0.05613 Eigenvalues --- 0.05694 0.06008 0.06517 0.06595 0.07058 Eigenvalues --- 0.07623 0.08298 0.08512 0.09297 0.12242 Eigenvalues --- 0.14400 0.15269 0.15570 0.15890 0.15977 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16034 0.16079 0.16144 0.16433 0.17127 Eigenvalues --- 0.17527 0.19485 0.20245 0.21968 0.22167 Eigenvalues --- 0.22787 0.22947 0.23286 0.23935 0.24025 Eigenvalues --- 0.24269 0.24707 0.24803 0.24991 0.25175 Eigenvalues --- 0.25443 0.25832 0.26065 0.26699 0.27214 Eigenvalues --- 0.28578 0.29222 0.29685 0.30082 0.31915 Eigenvalues --- 0.32503 0.32650 0.33873 0.34480 0.34528 Eigenvalues --- 0.34587 0.34640 0.34706 0.34942 0.35019 Eigenvalues --- 0.35417 0.35490 0.35535 0.35583 0.35649 Eigenvalues --- 0.35731 0.35817 0.35988 0.36063 0.36235 Eigenvalues --- 0.36497 0.40242 0.41348 0.42030 0.42603 Eigenvalues --- 0.42951 0.43530 0.44113 0.45805 0.46330 Eigenvalues --- 0.46600 0.46841 0.47525 0.47758 0.47893 Eigenvalues --- 0.47996 0.49078 0.49667 0.50225 0.51997 Eigenvalues --- 0.52417 0.53561 0.55115 0.56391 0.60964 Eigenvalues --- 0.64169 0.65572 1.28685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.51333659D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78983009D-03 Quartic linear search produced a step of -0.72438. Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 0.00000 2.07772 A74 2.09795 0.00000 -0.00000 0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84317 0.00000 0.00002 0.00000 0.00002 -2.84315 D6 -0.75743 0.00000 0.00002 0.00000 0.00003 -0.75740 D7 1.35577 0.00000 0.00002 0.00000 0.00002 1.35579 D8 3.03744 0.00000 -0.00001 0.00000 -0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 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0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.767221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701333 2.596185 2 9 0 -3.549686 -0.999802 1.766533 3 9 0 -6.991867 -0.956858 -1.398965 4 8 0 -0.814835 0.236479 -1.265655 5 7 0 -2.119178 2.019123 0.700681 6 7 0 1.555770 -1.052696 0.249859 7 7 0 -1.848932 2.725758 -0.421592 8 7 0 -3.658751 3.572149 0.623524 9 7 0 8.633148 0.990332 -1.670465 10 6 0 -1.514149 -0.222372 -0.134593 11 6 0 -0.878718 -1.580861 0.288807 12 6 0 -1.367174 0.817511 1.004017 13 6 0 -2.998764 -0.433023 -0.467693 14 6 0 -0.818947 -2.561857 -0.886578 15 6 0 0.489497 -1.408410 0.897807 16 6 0 -3.943044 -0.806080 0.487344 17 6 0 -3.470918 -0.247499 -1.767020 18 6 0 2.659020 -0.984277 1.074833 19 6 0 -5.286140 -0.988391 0.208171 20 6 0 -4.810077 -0.419801 -2.100272 21 6 0 -3.203768 2.529757 1.300534 22 6 0 2.417578 -1.300391 2.383229 23 6 0 -5.695402 -0.787344 -1.100642 24 6 0 3.954071 -0.573988 0.498436 25 6 0 -2.799265 3.644585 -0.421964 26 6 0 5.152255 -0.726553 1.207356 27 6 0 3.990506 -0.017044 -0.785804 28 6 0 6.357684 -0.323850 0.655596 29 6 0 5.190538 0.387160 -1.349133 30 6 0 6.379747 0.236129 -0.627241 31 6 0 7.625945 0.652952 -1.204309 32 1 0 -1.530209 -1.997650 1.061660 33 1 0 -0.313021 1.081596 1.107505 34 1 0 -1.735188 0.429371 1.952607 35 1 0 -0.160319 -2.178864 -1.666838 36 1 0 -1.815100 -2.714643 -1.308517 37 1 0 -0.436393 -3.527075 -0.546717 38 1 0 -1.012712 1.183287 -1.366108 39 1 0 -2.758112 0.033311 -2.532455 40 1 0 -5.983042 -1.274844 0.985312 41 1 0 -5.163983 -0.273348 -3.113405 42 1 0 -3.613110 2.120641 2.212764 43 1 0 3.102491 -1.307217 3.218094 44 1 0 -2.866899 4.390555 -1.200578 45 1 0 5.152765 -1.174163 2.194911 46 1 0 3.064223 0.097077 -1.336134 47 1 0 7.280688 -0.446765 1.210511 48 1 0 5.210199 0.820042 -2.342825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599896 4.266376 6.292658 0.000000 5 N 5.073726 3.506608 6.083426 2.957298 0.000000 6 N 2.560114 5.326235 8.705740 3.094919 4.810879 7 N 5.960639 4.643302 6.400524 2.824590 1.353463 8 N 7.159221 4.713926 5.975954 4.773211 2.188179 9 N 9.348039 12.813861 15.748218 9.486651 11.058628 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372484 2.392313 3.829918 12 C 3.663054 2.940649 6.368664 2.407091 1.449619 13 C 5.014793 2.369920 4.133587 2.419612 2.855134 14 C 3.920874 4.115330 6.398711 2.823898 5.019499 15 C 1.745048 4.151703 7.838997 3.014550 4.311847 16 C 5.234233 1.352251 3.588345 3.734385 3.369535 17 C 6.251299 3.613608 3.610504 2.745975 3.613077 18 C 2.534346 6.247137 9.962934 4.363004 5.656110 19 C 6.542562 2.333216 2.343797 4.864672 4.395151 20 C 7.400012 4.108183 2.353820 4.133914 4.586352 21 C 5.942851 3.576955 5.813215 4.189445 1.340487 22 C 1.715562 6.006572 10.146954 5.111245 5.867904 23 C 7.497675 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622057 11.115767 5.148916 6.606775 25 C 7.097820 5.188736 6.301248 4.032985 2.089253 26 C 4.705642 8.724168 12.422787 6.530649 7.789043 27 C 4.968937 8.020893 11.039553 4.835890 6.609376 28 C 6.079628 9.992350 13.521554 7.446490 8.794814 29 C 6.287200 9.382033 12.256422 6.007844 7.765114 30 C 6.759446 10.288407 13.446889 7.222851 8.784883 31 C 8.190484 11.681277 14.707475 8.451271 10.023116 32 H 2.775281 2.360261 6.080101 3.304466 4.075740 33 H 3.334526 3.904169 7.419210 2.568644 2.075251 34 H 3.346029 2.317231 6.386497 3.352830 2.059631 35 H 4.387965 4.966490 6.945150 2.534407 5.202438 36 H 4.787587 3.924971 5.467807 3.116326 5.151493 37 H 3.827549 4.629344 7.092713 3.850251 5.928582 38 H 5.212924 4.584272 6.350716 0.972466 2.488877 39 H 6.458437 4.491683 4.493320 2.328601 3.847708 40 H 6.948975 2.570443 2.608375 5.836207 5.085339 41 H 8.352830 5.191097 2.597624 4.752809 5.391986 42 H 5.822918 3.152825 5.825082 4.845597 2.128035 43 H 2.452447 6.815643 11.105677 6.150809 6.683392 44 H 8.043877 6.190792 6.756445 4.633740 3.130106 45 H 4.439304 8.714732 12.667093 7.041142 8.081519 46 H 4.898187 7.387386 10.111364 3.882202 5.891564 47 H 6.780266 10.858730 14.518106 8.493275 9.731291 48 H 7.108247 9.845519 12.366837 6.148323 8.026238 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979975 2.254792 0.000000 9 N 7.612548 10.697915 12.767887 0.000000 10 C 3.203380 2.980926 4.424076 10.334272 0.000000 11 C 2.491427 4.471348 5.864651 10.046162 1.558375 12 C 3.551060 2.430197 3.603350 10.353219 1.548997 13 C 4.652167 3.361865 4.203301 11.780236 1.536037 14 C 3.034525 5.407028 6.926104 10.127914 2.553815 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509463 4.205395 4.389561 12.885800 2.574307 17 C 5.475741 3.644348 4.509954 12.167578 2.548410 18 C 1.379284 6.027046 7.802495 6.864834 4.411185 19 C 6.842340 5.099599 4.859983 14.184188 3.864219 20 C 6.815254 4.634749 4.967925 13.523813 3.842657 21 C 6.049057 2.199935 1.323605 12.300782 3.533924 22 C 2.314160 6.502308 7.984985 7.766155 4.791663 23 C 7.380635 5.253412 5.111347 14.449643 4.328432 24 C 2.458210 6.738665 8.669553 5.389341 5.515957 25 C 6.440662 1.321884 1.355362 11.802707 4.085030 26 C 3.736023 7.974242 9.821075 4.831787 6.818794 27 C 2.841321 6.461783 8.566192 4.832345 5.546842 28 C 4.873829 8.820940 10.747502 3.509327 7.912044 29 C 4.223920 7.475528 9.609654 3.509791 6.841013 30 C 5.069628 8.599517 10.651989 2.595179 7.922532 31 C 6.470770 9.730492 11.798604 1.159993 9.244014 32 H 3.327947 4.961069 5.978738 10.940127 2.140769 33 H 2.963636 2.720373 4.198928 9.367998 2.164682 34 H 3.990774 3.305019 3.917092 10.997441 2.197734 35 H 2.808370 5.334545 7.110480 9.347132 2.829927 36 H 4.068583 5.512326 6.830489 11.091606 2.771296 37 H 3.275027 6.411618 7.883656 10.194428 3.500352 38 H 3.769359 1.992635 4.082501 9.652590 1.934927 39 H 5.246929 3.540003 4.826461 11.463844 2.713404 40 H 7.577858 5.922421 5.387630 15.027215 4.725769 41 H 7.554735 5.218244 5.569399 13.929817 4.711392 42 H 6.374981 3.227743 2.152822 12.896818 3.924976 43 H 3.356717 7.350428 8.732376 7.730777 5.807819 44 H 7.161896 2.101101 2.150388 12.001391 4.923957 45 H 4.091008 8.430850 10.131118 5.633759 7.126025 46 H 2.472404 5.646719 7.817593 5.650010 4.744179 47 H 5.836496 9.801970 11.669085 3.492051 8.899933 48 H 4.856337 7.560041 9.748415 3.492513 7.154004 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495295 0.000000 16 C 3.166986 3.088382 1.393891 3.838020 4.492071 17 C 3.567041 3.638493 1.394848 3.628275 4.912627 18 C 3.672784 4.411541 5.890143 4.293268 2.217670 19 C 4.447797 4.387819 2.448942 4.861078 5.831809 20 C 4.744613 4.798035 2.438513 4.689411 6.168575 21 C 4.829765 2.528396 3.456403 6.032857 5.414015 22 C 3.915461 4.551053 6.181977 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193701 6.529357 24 C 4.941010 5.523361 7.021053 5.352717 3.585949 25 C 5.612396 3.475148 4.082742 6.531267 6.171751 26 C 6.160049 6.702867 8.326527 6.588486 4.722506 27 C 5.225863 5.710050 7.008860 5.442156 4.126440 28 C 7.353919 7.816491 9.424267 7.674048 5.972483 29 C 6.587247 6.980408 8.277337 6.710035 5.511134 30 C 7.538296 7.938122 9.403706 7.727689 6.302803 31 C 8.919003 9.261748 10.705437 9.041690 7.719909 32 H 1.093370 2.820467 2.635077 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184146 2.624527 34 H 2.746417 1.088995 2.863250 4.224679 3.072338 35 H 2.167545 4.191446 3.541564 1.090542 2.755587 36 H 2.171109 4.245534 2.704410 1.092563 3.447502 37 H 2.163678 4.706013 4.018102 1.092474 2.726291 38 H 3.224471 2.424237 2.713670 3.780687 3.754842 39 H 3.754623 3.880247 2.130405 3.633754 4.938848 40 H 5.160707 5.067992 3.424296 5.641653 6.474509 41 H 5.625668 5.706041 3.422494 5.392158 7.024246 42 H 4.987948 2.864166 3.752795 6.272085 5.569084 43 H 4.950316 5.421670 7.181542 5.813788 3.495956 44 H 6.467530 4.458258 4.880719 7.254566 7.021155 45 H 6.338566 6.920592 8.607332 6.861677 4.845969 46 H 4.582869 5.062865 6.147764 4.727689 3.726419 47 H 8.289247 8.742228 10.415550 8.629918 6.866063 48 H 7.054412 7.379918 8.513129 7.064595 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796699 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512209 4.146614 6.838981 4.231655 4.779707 22 C 6.655542 7.280627 1.367524 8.010961 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900532 7.769771 1.475712 9.254052 9.142611 25 C 4.684388 4.172363 7.311611 5.295856 4.835217 26 C 9.124100 9.134304 2.510020 10.489376 10.501550 27 C 8.073704 7.529192 2.484021 9.380174 8.907317 28 C 10.313382 10.123058 3.780481 11.671351 11.503169 29 C 9.392486 8.694725 3.763646 10.680736 10.061198 30 C 10.434966 9.928171 4.269690 11.759689 11.305407 31 C 11.782698 11.147548 5.704853 13.092405 12.514320 32 H 2.751627 3.851079 4.310075 3.981716 4.821302 33 H 4.138235 4.472326 3.619659 5.461279 5.724294 34 H 2.923690 4.160113 4.698718 4.202662 5.157700 35 H 4.564433 3.834093 4.110045 5.586316 4.990232 36 H 3.375778 3.006453 5.356517 4.162740 3.855265 37 H 4.557379 4.631749 4.321670 5.525832 5.585499 38 H 3.997463 2.872395 4.913059 5.045466 4.186749 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413447 4.633248 7.090488 4.059988 5.146732 43 H 7.572826 8.317696 2.212357 8.917983 9.575033 44 H 5.568859 4.711395 8.037543 6.063858 5.265446 45 H 9.262020 9.535382 2.740327 10.627906 10.875471 46 H 7.296750 6.558388 2.673253 8.561056 7.928157 47 H 11.252744 11.158066 4.654798 12.618368 12.535893 48 H 9.717819 8.765443 4.630818 10.952221 10.099603 21 22 23 24 25 21 C 0.000000 22 C 6.887801 0.000000 23 C 4.793438 8.844265 0.000000 24 C 7.842911 2.537896 9.783399 0.000000 25 C 2.091282 7.716045 5.337622 8.015675 0.000000 26 C 8.968576 3.031571 11.090636 1.400532 9.218904 27 C 7.911800 3.763489 9.721589 1.400280 7.722752 28 C 9.999019 4.411664 12.189179 2.421699 10.037895 29 C 9.059571 4.946480 10.951936 2.422017 8.677985 30 C 10.040956 5.207937 12.127689 2.794163 9.793568 31 C 11.272947 6.619144 13.399385 4.229348 10.874141 32 H 4.832730 4.221107 4.846568 5.693976 5.970466 33 H 3.238958 3.841550 6.110555 4.617358 3.884533 34 H 2.644532 4.519179 5.146458 5.957265 4.136237 35 H 6.343421 4.880605 5.735334 4.918560 6.513548 36 H 6.019907 5.791775 4.337562 6.413330 6.495717 37 H 6.910566 4.657023 5.955681 5.393444 7.551917 38 H 3.704684 5.656242 5.087381 5.588691 3.184520 39 H 4.595939 7.261576 3.369160 7.389757 4.182962 40 H 4.722152 8.516176 2.161388 9.973688 6.026412 41 H 5.584147 9.420610 2.144251 9.811967 5.309044 42 H 1.080325 6.935540 4.875549 8.213536 3.150641 43 H 7.626815 1.079885 9.814514 2.942678 8.520627 44 H 3.135540 8.553142 5.900937 8.605752 1.080410 45 H 9.184257 2.744566 11.344295 2.162199 9.659356 46 H 7.222026 4.025510 8.807309 2.146580 6.913828 47 H 10.899156 5.074819 13.184701 3.404353 11.000436 48 H 9.326952 5.884774 11.093190 3.404988 8.707427 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757483 4.828247 6.832115 6.066834 6.965436 34 H 7.023420 6.362527 8.230684 7.672611 8.517343 35 H 6.212377 4.762250 7.163738 5.942818 7.048788 36 H 7.669820 6.423030 8.738880 7.661709 8.736515 37 H 6.492510 5.654636 7.606951 6.901266 7.786396 38 H 6.948167 5.177812 7.789832 6.254153 7.489425 39 H 8.782794 6.971167 9.663797 8.044035 9.336564 40 H 11.150998 10.207378 12.381705 11.535198 12.558739 41 H 11.193710 9.449238 12.122572 10.524498 11.819403 42 H 9.270867 8.448436 10.383499 9.653823 10.558135 43 H 2.929466 4.299338 4.257897 5.300039 5.282890 44 H 9.812735 8.162289 10.524444 8.998419 10.153247 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279819 3.311406 0.000000 34 H 9.881646 2.593498 1.778245 0.000000 35 H 8.298134 3.058454 4.283794 4.731118 0.000000 36 H 10.024215 2.492585 4.743926 4.530578 1.775881 37 H 9.105293 2.474359 4.898114 4.856640 1.774419 38 H 8.656434 4.034875 2.572677 3.479113 3.481532 39 H 10.486971 4.306996 4.508512 4.617253 3.520162 40 H 13.918167 4.511762 6.141407 4.678063 6.461831 41 H 12.964758 5.797301 6.571438 6.157510 5.546188 42 H 11.838364 4.756452 3.632052 2.540604 6.742315 43 H 6.622805 5.156435 4.671909 5.293423 5.938708 44 H 11.138648 6.907505 4.774804 5.187902 7.120410 45 H 4.583630 6.828216 6.012131 7.076293 6.644651 46 H 4.597357 5.589822 4.283273 5.827571 3.960674 47 H 2.675805 8.947587 7.746671 9.088693 8.163816 48 H 2.675812 8.059964 6.517603 8.175682 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815709 0.000000 39 H 3.152547 4.691470 2.393581 0.000000 40 H 4.970555 6.179399 6.022936 4.948347 0.000000 41 H 4.520240 6.286870 4.733697 2.493945 4.298062 42 H 6.245977 7.042937 4.522060 5.254053 4.318858 43 H 6.830355 5.623636 6.644728 8.319405 9.355922 44 H 7.183437 8.308054 3.708366 4.557555 6.825336 45 H 7.949730 6.655179 7.500102 9.294512 11.201762 46 H 5.631547 5.100194 4.219259 5.944311 9.440566 47 H 9.706808 8.492909 8.836092 10.724634 13.291463 48 H 7.932125 7.348975 6.309561 8.009300 11.863967 41 42 43 44 45 41 H 0.000000 42 H 6.041893 0.000000 43 H 10.463812 7.606589 0.000000 44 H 5.539630 4.166563 9.360710 0.000000 45 H 11.637224 9.364647 2.295262 10.334914 0.000000 46 H 8.426108 7.827916 4.765973 7.323287 4.294920 47 H 13.175590 11.237034 4.714669 11.497241 2.454834 48 H 10.460065 10.014776 6.315971 8.904651 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291810035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870641379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3340 2932. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000585 -0.000003489 -0.000002349 2 9 0.000000378 -0.000002269 -0.000000444 3 9 -0.000000417 0.000001991 0.000000440 4 8 -0.000000281 0.000001712 0.000000591 5 7 0.000000051 -0.000000767 0.000003227 6 7 0.000000050 -0.000000381 -0.000001660 7 7 -0.000000035 0.000000464 0.000004449 8 7 -0.000000001 -0.000000631 0.000005726 9 7 -0.000000283 0.000001945 -0.000000601 10 6 -0.000000118 0.000000162 0.000000208 11 6 0.000000026 -0.000000411 -0.000001713 12 6 0.000000192 -0.000001141 0.000001529 13 6 -0.000000216 0.000000657 0.000000244 14 6 -0.000000268 0.000001166 -0.000003037 15 6 0.000000066 -0.000001283 -0.000001810 16 6 0.000000208 -0.000000483 -0.000000168 17 6 -0.000000272 0.000002324 0.000000751 18 6 0.000000308 -0.000001552 -0.000001742 19 6 0.000000099 -0.000000179 0.000000115 20 6 -0.000000459 0.000002896 0.000000606 21 6 0.000000758 -0.000002007 0.000004191 22 6 0.000000491 -0.000003193 -0.000002152 23 6 -0.000000266 0.000001567 0.000000428 24 6 0.000000064 -0.000000777 -0.000001580 25 6 0.000000191 0.000000598 0.000005315 26 6 0.000000300 -0.000001798 -0.000002020 27 6 -0.000000141 0.000000925 -0.000000809 28 6 0.000000214 -0.000001061 -0.000001840 29 6 -0.000000276 0.000001631 -0.000000554 30 6 -0.000000138 0.000000596 -0.000001025 31 6 -0.000000384 0.000001302 -0.000000702 32 1 0.000000210 -0.000001379 -0.000002205 33 1 0.000000257 -0.000001482 0.000001638 34 1 0.000000492 -0.000002565 0.000001030 35 1 -0.000000435 0.000002155 -0.000002723 36 1 -0.000000365 0.000001750 -0.000003044 37 1 -0.000000222 0.000000691 -0.000004427 38 1 -0.000000267 0.000001779 0.000001838 39 1 -0.000000587 0.000003385 0.000000798 40 1 0.000000180 -0.000001167 -0.000000185 41 1 -0.000000731 0.000004211 0.000000923 42 1 0.000000553 -0.000002825 0.000003720 43 1 0.000000718 -0.000004364 -0.000002311 44 1 -0.000000163 0.000001669 0.000006544 45 1 0.000000486 -0.000003111 -0.000002626 46 1 -0.000000293 0.000001679 -0.000000445 47 1 0.000000255 -0.000001871 -0.000002167 48 1 -0.000000515 0.000002931 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001811 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 0.000000070 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= -3.64D-11 DEPred=-3.77D-11 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00314 0.00363 0.00452 0.00603 Eigenvalues --- 0.00777 0.00941 0.01165 0.01495 0.01503 Eigenvalues --- 0.01734 0.01856 0.01966 0.02100 0.02102 Eigenvalues --- 0.02148 0.02161 0.02175 0.02196 0.02206 Eigenvalues --- 0.02212 0.02217 0.02227 0.02245 0.02254 Eigenvalues --- 0.02269 0.02279 0.02288 0.02313 0.02474 Eigenvalues --- 0.02514 0.02709 0.02967 0.03782 0.03936 Eigenvalues --- 0.04953 0.05245 0.05277 0.05576 0.05612 Eigenvalues --- 0.05694 0.06041 0.06537 0.06604 0.06953 Eigenvalues --- 0.07631 0.08338 0.08412 0.09317 0.12244 Eigenvalues --- 0.14692 0.15225 0.15409 0.15915 0.15976 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16010 Eigenvalues --- 0.16030 0.16088 0.16148 0.16441 0.17122 Eigenvalues --- 0.17517 0.19489 0.20396 0.21983 0.22187 Eigenvalues --- 0.22839 0.23097 0.23244 0.23918 0.23947 Eigenvalues --- 0.24262 0.24719 0.24806 0.24999 0.25181 Eigenvalues --- 0.25499 0.25849 0.26096 0.26703 0.27338 Eigenvalues --- 0.28589 0.29289 0.29655 0.30148 0.31896 Eigenvalues --- 0.32541 0.32820 0.33800 0.34487 0.34529 Eigenvalues --- 0.34597 0.34640 0.34683 0.34915 0.35041 Eigenvalues --- 0.35408 0.35490 0.35538 0.35589 0.35658 Eigenvalues --- 0.35738 0.35819 0.35984 0.36062 0.36214 Eigenvalues --- 0.36490 0.40281 0.41407 0.42040 0.42630 Eigenvalues --- 0.43007 0.43500 0.44257 0.45931 0.46351 Eigenvalues --- 0.46572 0.46842 0.47518 0.47785 0.47862 Eigenvalues --- 0.48099 0.49153 0.49804 0.50306 0.51931 Eigenvalues --- 0.52423 0.53571 0.55120 0.56410 0.61024 Eigenvalues --- 0.64070 0.65434 1.28598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.83612826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45120 0.54880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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3.14000 D116 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.665883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701328 2.596193 2 9 0 -3.549689 -0.999800 1.766534 3 9 0 -6.991862 -0.956864 -1.398973 4 8 0 -0.814832 0.236477 -1.265650 5 7 0 -2.119180 2.019127 0.700679 6 7 0 1.555770 -1.052692 0.249864 7 7 0 -1.848922 2.725764 -0.421590 8 7 0 -3.658763 3.572142 0.623499 9 7 0 8.633145 0.990331 -1.670474 10 6 0 -1.514148 -0.222371 -0.134588 11 6 0 -0.878717 -1.580858 0.288819 12 6 0 -1.367177 0.817516 1.004020 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818950 -2.561860 -0.886561 15 6 0 0.489498 -1.408405 0.897816 16 6 0 -3.943044 -0.806080 0.487344 17 6 0 -3.470912 -0.247502 -1.767019 18 6 0 2.659022 -0.984274 1.074836 19 6 0 -5.286139 -0.988393 0.208167 20 6 0 -4.810071 -0.419806 -2.100275 21 6 0 -3.203783 2.529753 1.300515 22 6 0 2.417583 -1.300387 2.383233 23 6 0 -5.695398 -0.787348 -1.100647 24 6 0 3.954071 -0.573986 0.498436 25 6 0 -2.799262 3.644585 -0.421976 26 6 0 5.152261 -0.726588 1.207338 27 6 0 3.990499 -0.017007 -0.785788 28 6 0 6.357690 -0.323886 0.655576 29 6 0 5.190531 0.387197 -1.349119 30 6 0 6.379746 0.236130 -0.627245 31 6 0 7.625943 0.652951 -1.204315 32 1 0 -1.530209 -1.997642 1.061675 33 1 0 -0.313024 1.081602 1.107512 34 1 0 -1.735194 0.429378 1.952610 35 1 0 -0.160321 -2.178873 -1.666823 36 1 0 -1.815103 -2.714646 -1.308498 37 1 0 -0.436398 -3.527078 -0.546695 38 1 0 -1.012707 1.183285 -1.366105 39 1 0 -2.758104 0.033309 -2.532453 40 1 0 -5.983043 -1.274846 0.985307 41 1 0 -5.163975 -0.273354 -3.113409 42 1 0 -3.613135 2.120634 2.212739 43 1 0 3.102499 -1.307212 3.218096 44 1 0 -2.866889 4.390555 -1.200592 45 1 0 5.152776 -1.174229 2.194880 46 1 0 3.064212 0.097143 -1.336105 47 1 0 7.280699 -0.446830 1.210476 48 1 0 5.210187 0.820107 -2.342800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599897 4.266376 6.292657 0.000000 5 N 5.073733 3.506611 6.083427 2.957299 0.000000 6 N 2.560114 5.326237 8.705737 3.094915 4.810880 7 N 5.960641 4.643310 6.400535 2.824594 1.353463 8 N 7.159231 4.713924 5.975938 4.773205 2.188179 9 N 9.348038 12.813864 15.748211 9.486646 11.058630 10 C 3.851065 2.891728 5.669524 1.406729 2.467397 11 C 2.834487 3.107308 6.372484 2.392313 3.829918 12 C 3.663060 2.940650 6.368664 2.407093 1.449619 13 C 5.014797 2.369919 4.133587 2.419611 2.855135 14 C 3.920871 4.115323 6.398705 2.823901 5.019499 15 C 1.745048 4.151706 7.838997 3.014548 4.311849 16 C 5.234240 1.352251 3.588345 3.734384 3.369538 17 C 6.251302 3.613608 3.610504 2.745973 3.613076 18 C 2.534346 6.247142 9.962934 4.363001 5.656115 19 C 6.542570 2.333216 2.343797 4.864672 4.395154 20 C 7.400016 4.108183 2.353820 4.133913 4.586352 21 C 5.942864 3.576950 5.813199 4.189439 1.340487 22 C 1.715562 6.006581 10.146958 5.111244 5.867912 23 C 7.497682 3.587469 1.341101 4.989526 4.889827 24 C 3.981616 7.622061 11.115764 5.148912 6.606779 25 C 7.097825 5.188740 6.301249 4.032982 2.089253 26 C 4.705642 8.724179 12.422786 6.530649 7.789064 27 C 4.968936 8.020890 11.039547 4.835880 6.609358 28 C 6.079628 9.992360 13.521552 7.446489 8.794832 29 C 6.287198 9.382031 12.256414 6.007835 7.765098 30 C 6.759445 10.288410 13.446884 7.222847 8.784885 31 C 8.190483 11.681280 14.707469 8.451267 10.023117 32 H 2.775281 2.360258 6.080104 3.304466 4.075738 33 H 3.334529 3.904170 7.419210 2.568647 2.075251 34 H 3.346040 2.317232 6.386496 3.352831 2.059631 35 H 4.387962 4.966485 6.945142 2.534411 5.202441 36 H 4.787586 3.924960 5.467799 3.116328 5.151491 37 H 3.827545 4.629335 7.092706 3.850254 5.928582 38 H 5.212924 4.584274 6.350718 0.972466 2.488878 39 H 6.458438 4.491682 4.493320 2.328598 3.847705 40 H 6.948984 2.570443 2.608375 5.836207 5.085342 41 H 8.352834 5.191097 2.597624 4.752807 5.391986 42 H 5.822934 3.152813 5.825054 4.845590 2.128035 43 H 2.452448 6.815654 11.105683 6.150808 6.683401 44 H 8.043880 6.190797 6.756452 4.633738 3.130107 45 H 4.439305 8.714746 12.667093 7.041144 8.081553 46 H 4.898185 7.387377 10.111355 3.882185 5.891525 47 H 6.780267 10.858742 14.518104 8.493276 9.731319 48 H 7.108245 9.845513 12.366828 6.148312 8.026209 6 7 8 9 10 6 N 0.000000 7 N 5.130255 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612548 10.697905 12.767892 0.000000 10 C 3.203378 2.980930 4.424070 10.334271 0.000000 11 C 2.491427 4.471350 5.864646 10.046162 1.558375 12 C 3.551063 2.430197 3.603350 10.353223 1.548997 13 C 4.652165 3.361874 4.203290 11.780233 1.536037 14 C 3.034526 5.407033 6.926095 10.127916 2.553816 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509462 4.205405 4.389553 12.885799 2.574307 17 C 5.475736 3.644357 4.509938 12.167570 2.548410 18 C 1.379284 6.027043 7.802503 6.864833 4.411185 19 C 6.842339 5.099610 4.859973 14.184186 3.864220 20 C 6.815250 4.634759 4.967906 13.523804 3.842657 21 C 6.049060 2.199935 1.323606 12.300791 3.533917 22 C 2.314160 6.502307 7.984998 7.766153 4.791665 23 C 7.380632 5.253423 5.111332 14.449637 4.328432 24 C 2.458210 6.738660 8.669560 5.389340 5.515956 25 C 6.440659 1.321884 1.355363 11.802701 4.085028 26 C 3.736020 7.974253 9.821105 4.831787 6.818798 27 C 2.841325 6.461755 8.566172 4.832345 5.546835 28 C 4.873828 8.820949 10.747530 3.509326 7.912047 29 C 4.223922 7.475501 9.609636 3.509791 6.841007 30 C 5.069628 8.599509 10.651995 2.595179 7.922531 31 C 6.470770 9.730483 11.798609 1.159993 9.244013 32 H 3.327947 4.961071 5.978732 10.940127 2.140769 33 H 2.963640 2.720369 4.198932 9.368003 2.164683 34 H 3.990779 3.305019 3.917093 10.997448 2.197734 35 H 2.808370 5.334552 7.110474 9.347134 2.829928 36 H 4.068583 5.512333 6.830476 11.091608 2.771295 37 H 3.275031 6.411623 7.883648 10.194434 3.500352 38 H 3.769353 1.992639 4.082496 9.652582 1.934928 39 H 5.246923 3.540010 4.826443 11.463833 2.713403 40 H 7.577858 5.922431 5.387622 15.027214 4.725769 41 H 7.554730 5.218253 5.569379 13.929805 4.711392 42 H 6.374987 3.227742 2.152822 12.896833 3.924966 43 H 3.356717 7.350427 8.732393 7.730773 5.807822 44 H 7.161890 2.101101 2.150388 12.001379 4.923957 45 H 4.091003 8.430874 10.131164 5.633759 7.126031 46 H 2.472411 5.646670 7.817548 5.650009 4.744166 47 H 5.836493 9.801989 11.669126 3.492051 8.899939 48 H 4.856341 7.560000 9.748379 3.492512 7.153995 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838013 4.492073 17 C 3.567041 3.638492 1.394848 3.628273 4.912626 18 C 3.672783 4.411546 5.890143 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861071 5.831811 20 C 4.744613 4.798034 2.438513 4.689408 6.168574 21 C 4.829760 2.528396 3.456390 6.032848 5.414017 22 C 3.915461 4.551060 6.181980 4.770536 2.436318 23 C 5.075499 5.073333 2.792495 5.193696 6.529357 24 C 4.941010 5.523366 7.021051 5.352718 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171750 26 C 6.160045 6.702885 8.326529 6.588475 4.722504 27 C 5.225867 5.710038 7.008854 5.442172 4.126442 28 C 7.353916 7.816507 9.424268 7.674039 5.972482 29 C 6.587250 6.980399 8.277330 6.710049 5.511136 30 C 7.538296 7.938126 9.403703 7.727691 6.302803 31 C 8.919003 9.261751 10.705434 9.041693 7.719909 32 H 1.093369 2.820464 2.635078 2.149384 2.110276 33 H 2.842351 1.091645 3.462447 4.184149 2.624529 34 H 2.746416 1.088995 2.863249 4.224677 3.072343 35 H 2.167545 4.191449 3.541561 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780690 3.754839 39 H 3.754624 3.880245 2.130405 3.633756 4.938846 40 H 5.160706 5.067993 3.424296 5.641645 6.474511 41 H 5.625669 5.706040 3.422494 5.392157 7.024245 42 H 4.987941 2.864166 3.752776 6.272071 5.569088 43 H 4.950316 5.421678 7.181546 5.813786 3.495957 44 H 6.467530 4.458257 4.880721 7.254567 7.021153 45 H 6.338559 6.920620 8.607336 6.861655 4.845965 46 H 4.582877 5.062838 6.147753 4.727720 3.726423 47 H 8.289243 8.742251 10.415553 8.629903 6.866061 48 H 7.054418 7.379900 8.513120 7.064618 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796696 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512198 4.146597 6.838991 4.231641 4.779689 22 C 6.655548 7.280628 1.367524 8.010967 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900534 7.769766 1.475712 9.254052 9.142607 25 C 4.684390 4.172360 7.311611 5.295859 4.835215 26 C 9.124105 9.134301 2.510020 10.489380 10.501547 27 C 8.073699 7.529184 2.484021 9.380169 8.907309 28 C 10.313387 10.123054 3.780481 11.671354 11.503165 29 C 9.392482 8.694716 3.763646 10.680731 10.061189 30 C 10.434966 9.928165 4.269690 11.759687 11.305400 31 C 11.782698 11.147541 5.704853 13.092403 12.514312 32 H 2.751627 3.851082 4.310075 3.981717 4.821306 33 H 4.138236 4.472326 3.619665 5.461279 5.724294 34 H 2.923690 4.160111 4.698727 4.202662 5.157698 35 H 4.564427 3.834090 4.110044 5.586309 4.990228 36 H 3.375768 3.006451 5.356516 4.162730 3.855261 37 H 4.557372 4.631748 4.321671 5.525824 5.585496 38 H 3.997465 2.872396 4.913054 5.045468 4.186750 39 H 3.350795 1.082977 6.587357 3.865984 2.145381 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413426 4.633225 7.090503 4.059963 5.146705 43 H 7.572834 8.317698 2.212357 8.917991 9.575036 44 H 5.568864 4.711396 8.037540 6.063865 5.265449 45 H 9.262028 9.535380 2.740326 10.627912 10.875469 46 H 7.296741 6.558378 2.673252 8.561048 7.928148 47 H 11.252751 11.158062 4.654797 12.618373 12.535889 48 H 9.717811 8.765432 4.630817 10.952213 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793421 8.844269 0.000000 24 C 7.842921 2.537896 9.783397 0.000000 25 C 2.091282 7.716050 5.337623 8.015673 0.000000 26 C 8.968607 3.031574 11.090636 1.400532 9.218923 27 C 7.911785 3.763486 9.721583 1.400280 7.722725 28 C 9.999048 4.411665 12.189178 2.421699 10.037911 29 C 9.059559 4.946477 10.951929 2.422017 8.677959 30 C 10.040965 5.207936 12.127684 2.794162 9.793564 31 C 11.272955 6.619142 13.399379 4.229348 10.874136 32 H 4.832722 4.221107 4.846571 5.693976 5.970464 33 H 3.238962 3.841556 6.110555 4.617364 3.884533 34 H 2.644534 4.519191 5.146457 5.957273 4.136237 35 H 6.343415 4.880603 5.735327 4.918560 6.513548 36 H 6.019892 5.791773 4.337554 6.413330 6.495714 37 H 6.910557 4.657020 5.955675 5.393447 7.551915 38 H 3.704680 5.656240 5.087383 5.588685 3.184518 39 H 4.595922 7.261574 3.369160 7.389749 4.182956 40 H 4.722141 8.516183 2.161388 9.973690 6.026417 41 H 5.584128 9.420610 2.144251 9.811960 5.309041 42 H 1.080325 6.935562 4.875521 8.213552 3.150641 43 H 7.626834 1.079885 9.814519 2.942676 8.520634 44 H 3.135540 8.553144 5.900943 8.605746 1.080410 45 H 9.184304 2.744571 11.344296 2.162199 9.659390 46 H 7.221988 4.025505 8.807300 2.146580 6.913777 47 H 10.899198 5.074821 13.184701 3.404353 11.000463 48 H 9.326924 5.884770 11.093180 3.404988 8.707383 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803837 6.149330 8.073743 7.527798 8.391041 33 H 5.757505 4.828234 6.832135 6.066824 6.965442 34 H 7.023442 6.362519 8.230703 7.672605 8.517350 35 H 6.212364 4.762268 7.163727 5.942833 7.048789 36 H 7.669809 6.423044 8.738871 7.661722 8.736517 37 H 6.492495 5.654660 7.606939 6.901287 7.786401 38 H 6.948169 5.177793 7.789834 6.254135 7.489417 39 H 8.782788 6.971156 9.663789 8.044024 9.336555 40 H 11.151004 10.207375 12.381710 11.535194 12.558739 41 H 11.193704 9.449229 12.122564 10.524488 11.819393 42 H 9.270905 8.448428 10.383534 9.653817 10.558150 43 H 2.929470 4.299332 4.257899 5.300033 5.282887 44 H 9.812749 8.162257 10.524456 8.998386 10.153237 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279825 3.311402 0.000000 34 H 9.881653 2.593494 1.778245 0.000000 35 H 8.298136 3.058454 4.283800 4.731120 0.000000 36 H 10.024217 2.492585 4.743927 4.530574 1.775881 37 H 9.105298 2.474358 4.898117 4.856638 1.774419 38 H 8.656426 4.034876 2.572679 3.479114 3.481536 39 H 10.486961 4.306999 4.508511 4.617251 3.520162 40 H 13.918167 4.511763 6.141408 4.678063 6.461823 41 H 12.964748 5.797305 6.571438 6.157509 5.546184 42 H 11.838380 4.756441 3.632058 2.540605 6.742306 43 H 6.622802 5.156435 4.671915 5.293437 5.938705 44 H 11.138637 6.907505 4.774802 5.187903 7.120411 45 H 4.583631 6.828210 6.012164 7.076325 6.644626 46 H 4.597356 5.589828 4.283240 5.827549 3.960711 47 H 2.675805 8.947584 7.746699 9.088720 8.163798 48 H 2.675812 8.059969 6.517584 8.175668 6.188148 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815712 0.000000 39 H 3.152550 4.691472 2.393580 0.000000 40 H 4.970543 6.179390 6.022939 4.948347 0.000000 41 H 4.520238 6.286869 4.733697 2.493945 4.298062 42 H 6.245956 7.042924 4.522055 5.254032 4.318835 43 H 6.830354 5.623633 6.644726 8.319403 9.355933 44 H 7.183437 8.308054 3.708364 4.557552 6.825345 45 H 7.949709 6.655148 7.500111 9.294506 11.201770 46 H 5.631574 5.100237 4.219226 5.944299 9.440558 47 H 9.706793 8.492889 8.836098 10.724627 13.291470 48 H 7.932147 7.349009 6.309535 8.009288 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041865 0.000000 43 H 10.463814 7.606616 0.000000 44 H 5.539631 4.166563 9.360712 0.000000 45 H 11.637218 9.364701 2.295276 10.334944 0.000000 46 H 8.426098 7.827885 4.765965 7.323231 4.294920 47 H 13.175583 11.237082 4.714673 11.497264 2.454835 48 H 10.460054 10.014755 6.315963 8.904600 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292832464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871663496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2414 766. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000540 -0.000003517 -0.000002290 2 9 0.000000434 -0.000002284 -0.000000318 3 9 -0.000000265 0.000002015 0.000000490 4 8 -0.000000178 0.000001694 0.000000781 5 7 0.000000205 -0.000001051 0.000003082 6 7 0.000000006 -0.000000435 -0.000001524 7 7 0.000000072 0.000000590 0.000003638 8 7 0.000000585 -0.000000912 0.000005697 9 7 -0.000000378 0.000001911 -0.000000526 10 6 0.000000029 0.000000157 0.000000071 11 6 0.000000003 -0.000000327 -0.000001824 12 6 0.000000417 -0.000001519 0.000001453 13 6 -0.000000017 0.000000768 0.000000274 14 6 -0.000000248 0.000001154 -0.000003071 15 6 0.000000307 -0.000001178 -0.000001905 16 6 -0.000000011 -0.000000608 0.000000110 17 6 -0.000000514 0.000002453 0.000000423 18 6 0.000000188 -0.000001508 -0.000001856 19 6 -0.000000049 -0.000000151 -0.000000075 20 6 -0.000000547 0.000002844 0.000000740 21 6 0.000000005 -0.000001170 0.000004348 22 6 0.000000533 -0.000003232 -0.000002144 23 6 -0.000000248 0.000001590 0.000000342 24 6 0.000000111 -0.000000825 -0.000001548 25 6 -0.000000123 0.000000502 0.000005866 26 6 0.000000256 -0.000001674 -0.000002032 27 6 -0.000000187 0.000000815 -0.000000838 28 6 0.000000070 -0.000000960 -0.000001786 29 6 -0.000000212 0.000001478 -0.000000539 30 6 -0.000000074 0.000000632 -0.000001060 31 6 -0.000000266 0.000001345 -0.000000796 32 1 0.000000124 -0.000001385 -0.000002121 33 1 0.000000316 -0.000001431 0.000001611 34 1 0.000000415 -0.000002583 0.000001129 35 1 -0.000000431 0.000002181 -0.000002716 36 1 -0.000000373 0.000001729 -0.000003050 37 1 -0.000000203 0.000000707 -0.000004441 38 1 -0.000000305 0.000001804 0.000001973 39 1 -0.000000618 0.000003340 0.000000775 40 1 0.000000218 -0.000001159 -0.000000191 41 1 -0.000000688 0.000004212 0.000000972 42 1 0.000000584 -0.000002871 0.000003782 43 1 0.000000706 -0.000004348 -0.000002310 44 1 -0.000000132 0.000001565 0.000006581 45 1 0.000000469 -0.000002983 -0.000002547 46 1 -0.000000297 0.000001543 -0.000000498 47 1 0.000000270 -0.000001736 -0.000002095 48 1 -0.000000499 0.000002822 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000680 RMS 0.000000152 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= 3.37D-11 DEPred=-2.67D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00128 0.00301 0.00350 0.00582 0.00677 Eigenvalues --- 0.00792 0.00940 0.01245 0.01471 0.01513 Eigenvalues --- 0.01739 0.01872 0.01965 0.02096 0.02102 Eigenvalues --- 0.02148 0.02162 0.02171 0.02198 0.02207 Eigenvalues --- 0.02213 0.02217 0.02227 0.02248 0.02266 Eigenvalues --- 0.02267 0.02283 0.02288 0.02321 0.02479 Eigenvalues --- 0.02514 0.02713 0.03103 0.03599 0.03992 Eigenvalues --- 0.04956 0.05146 0.05273 0.05563 0.05615 Eigenvalues --- 0.05699 0.05992 0.06487 0.06571 0.06988 Eigenvalues --- 0.07724 0.08300 0.08727 0.09299 0.12217 Eigenvalues --- 0.14386 0.15258 0.15764 0.15914 0.15997 Eigenvalues --- 0.16001 0.16001 0.16004 0.16011 0.16013 Eigenvalues --- 0.16032 0.16089 0.16142 0.16410 0.17136 Eigenvalues --- 0.17852 0.19508 0.19839 0.21972 0.22136 Eigenvalues --- 0.22783 0.22882 0.23366 0.23910 0.24136 Eigenvalues --- 0.24427 0.24788 0.24891 0.25008 0.25170 Eigenvalues --- 0.25389 0.25848 0.26201 0.26813 0.27286 Eigenvalues --- 0.28644 0.29223 0.29745 0.31052 0.32010 Eigenvalues --- 0.32608 0.32809 0.33684 0.34510 0.34532 Eigenvalues --- 0.34610 0.34650 0.34780 0.35002 0.35038 Eigenvalues --- 0.35488 0.35500 0.35558 0.35587 0.35650 Eigenvalues --- 0.35732 0.35853 0.36042 0.36117 0.36208 Eigenvalues --- 0.36474 0.40221 0.41569 0.42038 0.42597 Eigenvalues --- 0.42949 0.43572 0.44332 0.45732 0.46483 Eigenvalues --- 0.46649 0.46825 0.47603 0.47779 0.47941 Eigenvalues --- 0.48247 0.49050 0.49712 0.50254 0.52319 Eigenvalues --- 0.52554 0.53583 0.55103 0.56481 0.61181 Eigenvalues --- 0.64617 0.65289 1.29128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.70455301D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26270 0.73730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 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0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 -0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 0.00000 -0.00000 0.00409 D89 -2.92631 -0.00000 -0.00002 0.00000 -0.00002 -2.92633 D90 0.21691 -0.00000 -0.00002 0.00000 -0.00002 0.21689 D91 0.22996 -0.00000 -0.00002 0.00000 -0.00002 0.22993 D92 -2.91001 -0.00000 -0.00002 0.00000 -0.00002 -2.91003 D93 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 -0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.007007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701333 2.596187 2 9 0 -3.549687 -0.999798 1.766533 3 9 0 -6.991865 -0.956862 -1.398968 4 8 0 -0.814834 0.236480 -1.265654 5 7 0 -2.119180 2.019124 0.700681 6 7 0 1.555770 -1.052694 0.249861 7 7 0 -1.848934 2.725758 -0.421593 8 7 0 -3.658754 3.572148 0.623522 9 7 0 8.633148 0.990329 -1.670468 10 6 0 -1.514148 -0.222371 -0.134592 11 6 0 -0.878718 -1.580859 0.288810 12 6 0 -1.367174 0.817513 1.004017 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818948 -2.561857 -0.886573 15 6 0 0.489497 -1.408408 0.897809 16 6 0 -3.943044 -0.806078 0.487344 17 6 0 -3.470915 -0.247502 -1.767021 18 6 0 2.659021 -0.984276 1.074834 19 6 0 -5.286140 -0.988391 0.208169 20 6 0 -4.810075 -0.419805 -2.100274 21 6 0 -3.203770 2.529758 1.300533 22 6 0 2.417579 -1.300390 2.383230 23 6 0 -5.695401 -0.787346 -1.100645 24 6 0 3.954071 -0.573987 0.498436 25 6 0 -2.799269 3.644584 -0.421966 26 6 0 5.152257 -0.726563 1.207351 27 6 0 3.990504 -0.017033 -0.785799 28 6 0 6.357686 -0.323861 0.655591 29 6 0 5.190537 0.387170 -1.349129 30 6 0 6.379747 0.236128 -0.627243 31 6 0 7.625945 0.652950 -1.204311 32 1 0 -1.530210 -1.997647 1.061664 33 1 0 -0.313022 1.081600 1.107506 34 1 0 -1.735189 0.429373 1.952608 35 1 0 -0.160319 -2.178865 -1.666834 36 1 0 -1.815100 -2.714642 -1.308512 37 1 0 -0.436395 -3.527075 -0.546711 38 1 0 -1.012712 1.183287 -1.366109 39 1 0 -2.758109 0.033308 -2.532456 40 1 0 -5.983042 -1.274842 0.985310 41 1 0 -5.163980 -0.273354 -3.113408 42 1 0 -3.613112 2.120642 2.212763 43 1 0 3.102493 -1.307216 3.218095 44 1 0 -2.866903 4.390554 -1.200581 45 1 0 5.152768 -1.174183 2.194902 46 1 0 3.064220 0.097097 -1.336125 47 1 0 7.280692 -0.446785 1.210501 48 1 0 5.210196 0.820060 -2.342818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599897 4.266376 6.292658 0.000000 5 N 5.073729 3.506605 6.083426 2.957298 0.000000 6 N 2.560114 5.326235 8.705739 3.094918 4.810880 7 N 5.960642 4.643299 6.400523 2.824590 1.353463 8 N 7.159224 4.713922 5.975954 4.773212 2.188179 9 N 9.348039 12.813861 15.748215 9.486650 11.058631 10 C 3.851064 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107310 6.372483 2.392313 3.829917 12 C 3.663057 2.940648 6.368665 2.407091 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920872 4.115329 6.398708 2.823899 5.019498 15 C 1.745048 4.151704 7.838996 3.014550 4.311848 16 C 5.234235 1.352251 3.588345 3.734384 3.369534 17 C 6.251300 3.613608 3.610504 2.745975 3.613078 18 C 2.534346 6.247138 9.962934 4.363003 5.656112 19 C 6.542564 2.333216 2.343797 4.864672 4.395150 20 C 7.400013 4.108183 2.353820 4.133914 4.586353 21 C 5.942854 3.576951 5.813216 4.189446 1.340487 22 C 1.715562 6.006574 10.146954 5.111245 5.867907 23 C 7.497677 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622058 11.115766 5.148915 6.606777 25 C 7.097823 5.188732 6.301246 4.032985 2.089253 26 C 4.705642 8.724171 12.422787 6.530649 7.789050 27 C 4.968937 8.020892 11.039551 4.835887 6.609372 28 C 6.079628 9.992353 13.521554 7.446489 8.794821 29 C 6.287199 9.382032 12.256419 6.007841 7.765111 30 C 6.759446 10.288407 13.446888 7.222850 8.784886 31 C 8.190484 11.681277 14.707473 8.451270 10.023118 32 H 2.775281 2.360261 6.080100 3.304466 4.075738 33 H 3.334530 3.904168 7.419210 2.568644 2.075251 34 H 3.346032 2.317230 6.386498 3.352830 2.059631 35 H 4.387964 4.966490 6.945147 2.534409 5.202440 36 H 4.787587 3.924970 5.467803 3.116327 5.151492 37 H 3.827547 4.629343 7.092709 3.850252 5.928581 38 H 5.212926 4.584271 6.350715 0.972466 2.488878 39 H 6.458437 4.491683 4.493320 2.328601 3.847710 40 H 6.948978 2.570443 2.608375 5.836207 5.085338 41 H 8.352831 5.191097 2.597624 4.752809 5.391988 42 H 5.822921 3.152822 5.825084 4.845598 2.128035 43 H 2.452447 6.815646 11.105678 6.150809 6.683396 44 H 8.043880 6.190788 6.756443 4.633740 3.130106 45 H 4.439305 8.714736 12.667093 7.041143 8.081531 46 H 4.898186 7.387383 10.111361 3.882197 5.891554 47 H 6.780267 10.858733 14.518105 8.493275 9.731301 48 H 7.108247 9.845517 12.366835 6.148320 8.026232 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612547 10.697918 12.767891 0.000000 10 C 3.203379 2.980925 4.424076 10.334272 0.000000 11 C 2.491427 4.471347 5.864650 10.046162 1.558375 12 C 3.551061 2.430197 3.603350 10.353221 1.548997 13 C 4.652166 3.361864 4.203300 11.780235 1.536037 14 C 3.034525 5.407028 6.926103 10.127913 2.553815 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509462 4.205393 4.389559 12.885800 2.574306 17 C 5.475739 3.644349 4.509956 12.167576 2.548410 18 C 1.379284 6.027048 7.802498 6.864834 4.411185 19 C 6.842339 5.099597 4.859981 14.184187 3.864219 20 C 6.815252 4.634749 4.967926 13.523810 3.842657 21 C 6.049057 2.199935 1.323606 12.300785 3.533924 22 C 2.314160 6.502310 7.984988 7.766155 4.791664 23 C 7.380634 5.253410 5.111347 14.449641 4.328432 24 C 2.458210 6.738668 8.669556 5.389341 5.515957 25 C 6.440663 1.321884 1.355363 11.802711 4.085029 26 C 3.736022 7.974249 9.821084 4.831787 6.818796 27 C 2.841322 6.461779 8.566187 4.832345 5.546840 28 C 4.873829 8.820947 10.747511 3.509326 7.912045 29 C 4.223920 7.475525 9.609651 3.509791 6.841011 30 C 5.069628 8.599520 10.651993 2.595179 7.922532 31 C 6.470770 9.730494 11.798608 1.159993 9.244014 32 H 3.327947 4.961067 5.978736 10.940127 2.140769 33 H 2.963638 2.720372 4.198928 9.368000 2.164683 34 H 3.990774 3.305019 3.917092 10.997443 2.197734 35 H 2.808370 5.334546 7.110481 9.347131 2.829927 36 H 4.068583 5.512325 6.830487 11.091605 2.771295 37 H 3.275029 6.411618 7.883655 10.194429 3.500352 38 H 3.769359 1.992635 4.082502 9.652590 1.934927 39 H 5.246927 3.540005 4.826464 11.463841 2.713404 40 H 7.577858 5.922418 5.387627 15.027215 4.725769 41 H 7.554733 5.218244 5.569402 13.929813 4.711392 42 H 6.374981 3.227743 2.152822 12.896820 3.924976 43 H 3.356717 7.350431 8.732380 7.730776 5.807820 44 H 7.161896 2.101101 2.150388 12.001395 4.923956 45 H 4.091007 8.430861 10.131131 5.633759 7.126027 46 H 2.472406 5.646708 7.817582 5.650009 4.744175 47 H 5.836495 9.801981 11.669098 3.492051 8.899935 48 H 4.856338 7.560034 9.748407 3.492512 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838018 4.492071 17 C 3.567040 3.638494 1.394848 3.628272 4.912626 18 C 3.672784 4.411543 5.890143 4.293268 2.217670 19 C 4.447796 4.387818 2.448942 4.861076 5.831809 20 C 4.744611 4.798035 2.438513 4.689408 6.168574 21 C 4.829765 2.528396 3.456402 6.032856 5.414015 22 C 3.915461 4.551055 6.181978 4.770537 2.436318 23 C 5.075498 5.073334 2.792495 5.193699 6.529356 24 C 4.941010 5.523363 7.021052 5.352717 3.585949 25 C 5.612395 3.475148 4.082740 6.531266 6.171752 26 C 6.160048 6.702872 8.326527 6.588483 4.722505 27 C 5.225864 5.710046 7.008858 5.442160 4.126440 28 C 7.353918 7.816496 9.424267 7.674045 5.972483 29 C 6.587247 6.980406 8.277335 6.710039 5.511135 30 C 7.538296 7.938124 9.403705 7.727689 6.302803 31 C 8.919002 9.261749 10.705436 9.041690 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184147 2.624528 34 H 2.746416 1.088995 2.863250 4.224678 3.072339 35 H 2.167545 4.191447 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713670 3.780688 3.754842 39 H 3.754622 3.880248 2.130405 3.633752 4.938847 40 H 5.160707 5.067992 3.424296 5.641651 6.474509 41 H 5.625667 5.706042 3.422494 5.392155 7.024245 42 H 4.987947 2.864166 3.752795 6.272084 5.569084 43 H 4.950316 5.421673 7.181543 5.813787 3.495956 44 H 6.467530 4.458257 4.880717 7.254566 7.021155 45 H 6.338564 6.920600 8.607333 6.861670 4.845968 46 H 4.582871 5.062857 6.147761 4.727698 3.726420 47 H 8.289246 8.742235 10.415551 8.629913 6.866063 48 H 7.054414 7.379913 8.513126 7.064601 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630548 6.796698 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512207 4.146616 6.838983 4.231653 4.779709 22 C 6.655544 7.280627 1.367524 8.010963 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900532 7.769769 1.475712 9.254052 9.142610 25 C 4.684384 4.172363 7.311613 5.295853 4.835217 26 C 9.124102 9.134303 2.510020 10.489377 10.501549 27 C 8.073702 7.529190 2.484021 9.380172 8.907315 28 C 10.313383 10.123057 3.780481 11.671352 11.503168 29 C 9.392485 8.694722 3.763646 10.680734 10.061195 30 C 10.434966 9.928169 4.269690 11.759688 11.305405 31 C 11.782698 11.147546 5.704853 13.092404 12.514318 32 H 2.751627 3.851078 4.310075 3.981716 4.821301 33 H 4.138235 4.472327 3.619661 5.461279 5.724295 34 H 2.923690 4.160114 4.698720 4.202663 5.157701 35 H 4.564432 3.834091 4.110044 5.586314 4.990230 36 H 3.375776 3.006450 5.356516 4.162737 3.855261 37 H 4.557377 4.631746 4.321671 5.525829 5.585495 38 H 3.997462 2.872394 4.913060 5.045465 4.186748 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413446 4.633250 7.090490 4.059988 5.146735 43 H 7.572829 8.317696 2.212357 8.917985 9.575034 44 H 5.568855 4.711395 8.037546 6.063854 5.265445 45 H 9.262022 9.535381 2.740327 10.627908 10.875470 46 H 7.296747 6.558385 2.673253 8.561053 7.928154 47 H 11.252746 11.158064 4.654797 12.618369 12.535892 48 H 9.717816 8.765440 4.630817 10.952219 10.099600 21 22 23 24 25 21 C 0.000000 22 C 6.887804 0.000000 23 C 4.793439 8.844266 0.000000 24 C 7.842913 2.537896 9.783398 0.000000 25 C 2.091282 7.716048 5.337621 8.015677 0.000000 26 C 8.968584 3.031572 11.090636 1.400532 9.218913 27 C 7.911795 3.763488 9.721587 1.400280 7.722748 28 C 9.999027 4.411665 12.189179 2.421699 10.037903 29 C 9.059568 4.946479 10.951934 2.422017 8.677982 30 C 10.040959 5.207937 12.127687 2.794163 9.793571 31 C 11.272949 6.619144 13.399383 4.229348 10.874145 32 H 4.832727 4.221107 4.846568 5.693976 5.970464 33 H 3.238958 3.841554 6.110555 4.617360 3.884533 34 H 2.644532 4.519181 5.146458 5.957266 4.136236 35 H 6.343421 4.880604 5.735331 4.918560 6.513549 36 H 6.019905 5.791774 4.337558 6.413330 6.495715 37 H 6.910565 4.657022 5.955678 5.393445 7.551916 38 H 3.704686 5.656244 5.087380 5.588692 3.184521 39 H 4.595942 7.261575 3.369160 7.389754 4.182963 40 H 4.722150 8.516178 2.161388 9.973689 6.026409 41 H 5.584150 9.420609 2.144251 9.811964 5.309045 42 H 1.080325 6.935543 4.875550 8.213538 3.150641 43 H 7.626819 1.079885 9.814515 2.942678 8.520631 44 H 3.135540 8.553146 5.900935 8.605754 1.080410 45 H 9.184269 2.744568 11.344295 2.162199 9.659369 46 H 7.222015 4.025509 8.807306 2.146580 6.913816 47 H 10.899167 5.074820 13.184701 3.404353 11.000448 48 H 9.326945 5.884773 11.093187 3.404988 8.707419 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527795 8.391041 33 H 5.757490 4.828243 6.832122 6.066832 6.965438 34 H 7.023425 6.362524 8.230689 7.672608 8.517344 35 H 6.212373 4.762255 7.163734 5.942822 7.048787 36 H 7.669817 6.423034 8.738877 7.661712 8.736515 37 H 6.492505 5.654643 7.606947 6.901271 7.786397 38 H 6.948170 5.177809 7.789835 6.254150 7.489425 39 H 8.782792 6.971164 9.663795 8.044032 9.336562 40 H 11.151000 10.207377 12.381707 11.535197 12.558739 41 H 11.193708 9.449235 12.122569 10.524494 11.819400 42 H 9.270875 8.448432 10.383506 9.653820 10.558137 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812744 8.162285 10.524453 8.998415 10.153251 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279821 3.311405 0.000000 34 H 9.881647 2.593496 1.778245 0.000000 35 H 8.298133 3.058454 4.283796 4.731118 0.000000 36 H 10.024214 2.492585 4.743926 4.530576 1.775881 37 H 9.105294 2.474359 4.898116 4.856639 1.774419 38 H 8.656434 4.034876 2.572679 3.479115 3.481534 39 H 10.486968 4.306995 4.508513 4.617254 3.520160 40 H 13.918167 4.511762 6.141407 4.678063 6.461829 41 H 12.964755 5.797300 6.571439 6.157512 5.546185 42 H 11.838367 4.756449 3.632051 2.540604 6.742315 43 H 6.622805 5.156435 4.671913 5.293426 5.938707 44 H 11.138651 6.907503 4.774803 5.187902 7.120411 45 H 4.583630 6.828215 6.012142 7.076302 6.644643 46 H 4.597356 5.589824 4.283263 5.827564 3.960685 47 H 2.675805 8.947587 7.746680 9.088700 8.163810 48 H 2.675812 8.059965 6.517598 8.175677 6.188129 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152544 4.691467 2.393580 0.000000 40 H 4.970552 6.179397 6.022935 4.948347 0.000000 41 H 4.520236 6.286866 4.733696 2.493945 4.298062 42 H 6.245975 7.042935 4.522061 5.254056 4.318856 43 H 6.830354 5.623635 6.644730 8.319405 9.355925 44 H 7.183436 8.308054 3.708366 4.557556 6.825332 45 H 7.949724 6.655170 7.500107 9.294510 11.201764 46 H 5.631554 5.100206 4.219252 5.944307 9.440563 47 H 9.706803 8.492903 8.836097 10.724632 13.291464 48 H 7.932131 7.348985 6.309555 8.009296 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041896 0.000000 43 H 10.463812 7.606593 0.000000 44 H 5.539630 4.166563 9.360714 0.000000 45 H 11.637222 9.364659 2.295267 10.334927 0.000000 46 H 8.426105 7.827906 4.765971 7.323275 4.294920 47 H 13.175587 11.237045 4.714671 11.497253 2.454834 48 H 10.460062 10.014769 6.315969 8.904643 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292127909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870959200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1330 231. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003450 -0.000002299 2 9 0.000000372 -0.000002262 -0.000000373 3 9 -0.000000343 0.000002007 0.000000459 4 8 -0.000000298 0.000001622 0.000000601 5 7 0.000000264 -0.000000857 0.000003263 6 7 0.000000019 -0.000000440 -0.000001638 7 7 0.000000038 0.000000657 0.000004370 8 7 0.000000066 -0.000000773 0.000005566 9 7 -0.000000383 0.000001924 -0.000000559 10 6 -0.000000022 0.000000205 0.000000200 11 6 0.000000060 -0.000000381 -0.000001779 12 6 0.000000252 -0.000001232 0.000001510 13 6 -0.000000100 0.000000649 0.000000209 14 6 -0.000000262 0.000001145 -0.000003079 15 6 0.000000195 -0.000001219 -0.000001838 16 6 0.000000123 -0.000000583 -0.000000044 17 6 -0.000000410 0.000002404 0.000000597 18 6 0.000000215 -0.000001504 -0.000001787 19 6 0.000000006 -0.000000167 0.000000026 20 6 -0.000000490 0.000002867 0.000000667 21 6 0.000000465 -0.000001812 0.000004103 22 6 0.000000529 -0.000003268 -0.000002143 23 6 -0.000000252 0.000001570 0.000000397 24 6 0.000000140 -0.000000806 -0.000001528 25 6 0.000000080 0.000000642 0.000005526 26 6 0.000000243 -0.000001848 -0.000002054 27 6 -0.000000199 0.000000967 -0.000000791 28 6 0.000000143 -0.000001175 -0.000001780 29 6 -0.000000312 0.000001689 -0.000000540 30 6 -0.000000122 0.000000624 -0.000001044 31 6 -0.000000183 0.000001354 -0.000000793 32 1 0.000000200 -0.000001391 -0.000002158 33 1 0.000000279 -0.000001508 0.000001618 34 1 0.000000477 -0.000002567 0.000001075 35 1 -0.000000437 0.000002165 -0.000002709 36 1 -0.000000371 0.000001740 -0.000003041 37 1 -0.000000217 0.000000695 -0.000004426 38 1 -0.000000278 0.000001786 0.000001920 39 1 -0.000000562 0.000003397 0.000000797 40 1 0.000000203 -0.000001172 -0.000000187 41 1 -0.000000720 0.000004218 0.000000950 42 1 0.000000526 -0.000002865 0.000003724 43 1 0.000000716 -0.000004360 -0.000002324 44 1 -0.000000148 0.000001655 0.000006568 45 1 0.000000485 -0.000003136 -0.000002653 46 1 -0.000000313 0.000001714 -0.000000429 47 1 0.000000295 -0.000001905 -0.000002173 48 1 -0.000000517 0.000002986 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000130 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 72 82 DE= -1.77D-11 DEPred=-6.01D-11 R= 2.95D-01 Trust test= 2.95D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00238 0.00323 0.00363 0.00591 0.00662 Eigenvalues --- 0.00928 0.01031 0.01174 0.01484 0.01715 Eigenvalues --- 0.01827 0.01890 0.01990 0.02100 0.02102 Eigenvalues --- 0.02142 0.02163 0.02170 0.02193 0.02206 Eigenvalues --- 0.02208 0.02216 0.02226 0.02251 0.02264 Eigenvalues --- 0.02277 0.02287 0.02310 0.02338 0.02477 Eigenvalues --- 0.02525 0.02706 0.03315 0.03921 0.04388 Eigenvalues --- 0.04980 0.05151 0.05474 0.05610 0.05679 Eigenvalues --- 0.05882 0.06277 0.06563 0.06711 0.06950 Eigenvalues --- 0.07941 0.08114 0.08447 0.09309 0.12146 Eigenvalues --- 0.14123 0.14637 0.15105 0.15915 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16038 0.16096 0.16160 0.16394 0.17138 Eigenvalues --- 0.17811 0.19339 0.21696 0.21965 0.22309 Eigenvalues --- 0.22845 0.22982 0.23297 0.23734 0.23933 Eigenvalues --- 0.24590 0.24708 0.24897 0.25060 0.25305 Eigenvalues --- 0.25670 0.25891 0.26196 0.26890 0.28066 Eigenvalues --- 0.28477 0.29677 0.29932 0.30276 0.31872 Eigenvalues --- 0.32588 0.33236 0.34079 0.34223 0.34525 Eigenvalues --- 0.34543 0.34630 0.34834 0.34916 0.35038 Eigenvalues --- 0.35358 0.35490 0.35533 0.35579 0.35652 Eigenvalues --- 0.35731 0.35892 0.36047 0.36141 0.36201 Eigenvalues --- 0.36640 0.40090 0.41250 0.42025 0.42591 Eigenvalues --- 0.42834 0.43587 0.43993 0.45793 0.45907 Eigenvalues --- 0.46537 0.46850 0.47524 0.47742 0.47832 Eigenvalues --- 0.48075 0.48902 0.49802 0.50572 0.51921 Eigenvalues --- 0.52408 0.53562 0.55103 0.56363 0.60915 Eigenvalues --- 0.63088 0.65142 1.28138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.10162607D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38139351D-03 Quartic linear search produced a step of -0.34936. Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 -0.00000 0.00000 2.07407 A72 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 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3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 0.00000 0.00000 -0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 -0.00000 0.00000 0.00000 -0.00622 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.420737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701335 2.596190 2 9 0 -3.549688 -0.999805 1.766533 3 9 0 -6.991863 -0.956865 -1.398971 4 8 0 -0.814833 0.236481 -1.265650 5 7 0 -2.119186 2.019125 0.700678 6 7 0 1.555771 -1.052689 0.249865 7 7 0 -1.848932 2.725760 -0.421594 8 7 0 -3.658758 3.572151 0.623509 9 7 0 8.633147 0.990327 -1.670474 10 6 0 -1.514149 -0.222370 -0.134589 11 6 0 -0.878716 -1.580857 0.288815 12 6 0 -1.367180 0.817515 1.004020 13 6 0 -2.998763 -0.433024 -0.467692 14 6 0 -0.818946 -2.561855 -0.886568 15 6 0 0.489498 -1.408404 0.897814 16 6 0 -3.943044 -0.806082 0.487344 17 6 0 -3.470915 -0.247500 -1.767020 18 6 0 2.659023 -0.984275 1.074836 19 6 0 -5.286139 -0.988397 0.208167 20 6 0 -4.810073 -0.419804 -2.100274 21 6 0 -3.203779 2.529760 1.300523 22 6 0 2.417584 -1.300395 2.383231 23 6 0 -5.695399 -0.787349 -1.100646 24 6 0 3.954072 -0.573987 0.498436 25 6 0 -2.799266 3.644587 -0.421972 26 6 0 5.152260 -0.726572 1.207346 27 6 0 3.990503 -0.017025 -0.785795 28 6 0 6.357689 -0.323871 0.655584 29 6 0 5.190536 0.387178 -1.349126 30 6 0 6.379748 0.236127 -0.627245 31 6 0 7.625946 0.652948 -1.204315 32 1 0 -1.530208 -1.997645 1.061669 33 1 0 -0.313029 1.081603 1.107514 34 1 0 -1.735200 0.429376 1.952608 35 1 0 -0.160320 -2.178863 -1.666830 36 1 0 -1.815099 -2.714644 -1.308504 37 1 0 -0.436390 -3.527072 -0.546705 38 1 0 -1.012710 1.183289 -1.366104 39 1 0 -2.758108 0.033312 -2.532454 40 1 0 -5.983042 -1.274851 0.985308 41 1 0 -5.163978 -0.273351 -3.113407 42 1 0 -3.613128 2.120644 2.212751 43 1 0 3.102499 -1.307225 3.218094 44 1 0 -2.866894 4.390556 -1.200588 45 1 0 5.152773 -1.174198 2.194894 46 1 0 3.064218 0.097113 -1.336117 47 1 0 7.280696 -0.446803 1.210491 48 1 0 5.210193 0.820076 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599899 4.266376 6.292659 0.000000 5 N 5.073739 3.506612 6.083423 2.957296 0.000000 6 N 2.560114 5.326235 8.705739 3.094916 4.810881 7 N 5.960647 4.643308 6.400527 2.824589 1.353463 8 N 7.159236 4.713935 5.975952 4.773209 2.188179 9 N 9.348039 12.813864 15.748214 9.486649 11.058637 10 C 3.851067 2.891728 5.669524 1.406729 2.467395 11 C 2.834488 3.107307 6.372484 2.392313 3.829917 12 C 3.663066 2.940649 6.368662 2.407092 1.449619 13 C 5.014798 2.369920 4.133588 2.419612 2.855132 14 C 3.920870 4.115324 6.398707 2.823900 5.019497 15 C 1.745048 4.151704 7.838998 3.014549 4.311851 16 C 5.234239 1.352251 3.588345 3.734385 3.369535 17 C 6.251304 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247141 9.962936 4.363004 5.656120 19 C 6.542568 2.333216 2.343797 4.864673 4.395151 20 C 7.400017 4.108183 2.353820 4.133915 4.586347 21 C 5.942868 3.576961 5.813210 4.189443 1.340487 22 C 1.715562 6.006580 10.146959 5.111247 5.867920 23 C 7.497681 3.587468 1.341101 4.989527 4.889823 24 C 3.981617 7.622060 11.115766 5.148915 6.606784 25 C 7.097831 5.188744 6.301251 4.032983 2.089253 26 C 4.705642 8.724175 12.422788 6.530650 7.789062 27 C 4.968937 8.020892 11.039550 4.835885 6.609373 28 C 6.079628 9.992357 13.521554 7.446490 8.794832 29 C 6.287199 9.382033 12.256418 6.007839 7.765112 30 C 6.759446 10.288410 13.446887 7.222850 8.784892 31 C 8.190484 11.681280 14.707472 8.451269 10.023124 32 H 2.775281 2.360257 6.080103 3.304466 4.075739 33 H 3.334535 3.904168 7.419209 2.568647 2.075251 34 H 3.346047 2.317228 6.386490 3.352830 2.059631 35 H 4.387963 4.966484 6.945143 2.534407 5.202437 36 H 4.787584 3.924962 5.467802 3.116330 5.151491 37 H 3.827542 4.629338 7.092711 3.850252 5.928581 38 H 5.212927 4.584274 6.350718 0.972466 2.488874 39 H 6.458441 4.491683 4.493320 2.328601 3.847702 40 H 6.948982 2.570443 2.608375 5.836207 5.085339 41 H 8.352835 5.191097 2.597623 4.752810 5.391981 42 H 5.822939 3.152830 5.825071 4.845596 2.128035 43 H 2.452448 6.815653 11.105683 6.150812 6.683411 44 H 8.043886 6.190801 6.756452 4.633738 3.130106 45 H 4.439305 8.714742 12.667095 7.041144 8.081546 46 H 4.898186 7.387382 10.111360 3.882194 5.891548 47 H 6.780267 10.858738 14.518106 8.493276 9.731315 48 H 7.108247 9.845516 12.366832 6.148317 8.026229 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979976 2.254793 0.000000 9 N 7.612547 10.697916 12.767894 0.000000 10 C 3.203379 2.980926 4.424076 10.334273 0.000000 11 C 2.491427 4.471348 5.864652 10.046161 1.558375 12 C 3.551064 2.430197 3.603350 10.353228 1.548997 13 C 4.652166 3.361867 4.203300 11.780235 1.536037 14 C 3.034525 5.407028 6.926102 10.127911 2.553815 15 C 1.297424 4.929544 6.487619 8.869556 2.546986 16 C 5.509462 4.205399 4.389565 12.885800 2.574306 17 C 5.475739 3.644348 4.509949 12.167574 2.548410 18 C 1.379284 6.027049 7.802504 6.864834 4.411187 19 C 6.842339 5.099604 4.859986 14.184188 3.864220 20 C 6.815252 4.634750 4.967920 13.523808 3.842657 21 C 6.049061 2.199935 1.323606 12.300793 3.533924 22 C 2.314160 6.502317 7.985002 7.766155 4.791668 23 C 7.380633 5.253414 5.111346 14.449640 4.328432 24 C 2.458210 6.738668 8.669561 5.389341 5.515958 25 C 6.440660 1.321884 1.355362 11.802708 4.085030 26 C 3.736022 7.974254 9.821096 4.831787 6.818798 27 C 2.841322 6.461773 8.566185 4.832345 5.546840 28 C 4.873828 8.820951 10.747522 3.509327 7.912048 29 C 4.223920 7.475519 9.609648 3.509790 6.841011 30 C 5.069627 8.599519 10.651997 2.595179 7.922533 31 C 6.470770 9.730493 11.798611 1.159993 9.244015 32 H 3.327947 4.961069 5.978740 10.940127 2.140769 33 H 2.963643 2.720371 4.198927 9.368010 2.164684 34 H 3.990782 3.305019 3.917092 10.997455 2.197733 35 H 2.808372 5.334543 7.110477 9.347130 2.829925 36 H 4.068584 5.512328 6.830487 11.091604 2.771296 37 H 3.275027 6.411618 7.883656 10.194423 3.500352 38 H 3.769356 1.992632 4.082498 9.652587 1.934927 39 H 5.246927 3.540001 4.826453 11.463838 2.713404 40 H 7.577858 5.922426 5.387635 15.027215 4.725769 41 H 7.554733 5.218244 5.569391 13.929810 4.711392 42 H 6.374988 3.227743 2.152822 12.896833 3.924975 43 H 3.356716 7.350440 8.732398 7.730777 5.807825 44 H 7.161892 2.101101 2.150388 12.001388 4.923958 45 H 4.091006 8.430869 10.131148 5.633760 7.126031 46 H 2.472407 5.646696 7.817572 5.650009 4.744173 47 H 5.836494 9.801987 11.669112 3.492052 8.899938 48 H 4.856338 7.560024 9.748399 3.492512 7.154000 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166985 3.088381 1.393891 3.838015 4.492072 17 C 3.567042 3.638491 1.394848 3.628274 4.912628 18 C 3.672784 4.411551 5.890145 4.293266 2.217670 19 C 4.447796 4.387817 2.448942 4.861073 5.831810 20 C 4.744613 4.798032 2.438513 4.689409 6.168575 21 C 4.829766 2.528397 3.456401 6.032855 5.414020 22 C 3.915461 4.551067 6.181982 4.770534 2.436318 23 C 5.075499 5.073331 2.792495 5.193698 6.529358 24 C 4.941010 5.523371 7.021053 5.352715 3.585949 25 C 5.612396 3.475148 4.082744 6.531266 6.171752 26 C 6.160047 6.702884 8.326529 6.588478 4.722505 27 C 5.225864 5.710050 7.008857 5.442162 4.126440 28 C 7.353917 7.816506 9.424269 7.674041 5.972482 29 C 6.587248 6.980410 8.277334 6.710040 5.511135 30 C 7.538296 7.938132 9.403705 7.727687 6.302803 31 C 8.919002 9.261757 10.705437 9.041688 7.719909 32 H 1.093370 2.820466 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184150 2.624531 34 H 2.746417 1.088995 2.863245 4.224678 3.072346 35 H 2.167545 4.191447 3.541559 1.090542 2.755588 36 H 2.171109 4.245533 2.704407 1.092564 3.447502 37 H 2.163678 4.706014 4.018101 1.092474 2.726290 38 H 3.224471 2.424237 2.713672 3.780688 3.754840 39 H 3.754625 3.880245 2.130405 3.633756 4.938849 40 H 5.160705 5.067990 3.424296 5.641647 6.474509 41 H 5.625670 5.706038 3.422494 5.392158 7.024247 42 H 4.987950 2.864167 3.752790 6.272083 5.569092 43 H 4.950316 5.421687 7.181549 5.813784 3.495957 44 H 6.467531 4.458257 4.880722 7.254566 7.021154 45 H 6.338562 6.920614 8.607336 6.861664 4.845967 46 H 4.582872 5.062856 6.147759 4.727703 3.726421 47 H 8.289244 8.742248 10.415553 8.629908 6.866062 48 H 7.054414 7.379914 8.513125 7.064604 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796699 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512210 4.146608 6.838993 4.231654 4.779700 22 C 6.655548 7.280631 1.367524 8.010967 8.550806 23 C 2.364912 2.384077 8.635269 1.385967 1.384972 24 C 7.900534 7.769770 1.475712 9.254053 9.142610 25 C 4.684393 4.172362 7.311615 5.295862 4.835217 26 C 9.124104 9.134304 2.510020 10.489380 10.501549 27 C 8.073702 7.529189 2.484021 9.380172 8.907314 28 C 10.313386 10.123057 3.780481 11.671354 11.503168 29 C 9.392484 8.694721 3.763646 10.680734 10.061194 30 C 10.434967 9.928169 4.269690 11.759689 11.305404 31 C 11.782699 11.147545 5.704853 13.092405 12.514316 32 H 2.751626 3.851082 4.310075 3.981717 4.821305 33 H 4.138234 4.472327 3.619671 5.461277 5.724294 34 H 2.923684 4.160108 4.698733 4.202656 5.157694 35 H 4.564426 3.834089 4.110045 5.586309 4.990227 36 H 3.375771 3.006454 5.356515 4.162733 3.855264 37 H 4.557375 4.631750 4.321666 5.525828 5.585499 38 H 3.997464 2.872396 4.913059 5.045468 4.186751 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413444 4.633239 7.090504 4.059982 5.146721 43 H 7.572835 8.317701 2.212357 8.917991 9.575038 44 H 5.568866 4.711396 8.037545 6.063866 5.265449 45 H 9.262026 9.535383 2.740326 10.627911 10.875472 46 H 7.296745 6.558383 2.673253 8.561052 7.928152 47 H 11.252749 11.158065 4.654797 12.618372 12.535892 48 H 9.717814 8.765437 4.630817 10.952217 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887820 0.000000 23 C 4.793433 8.844270 0.000000 24 C 7.842922 2.537896 9.783399 0.000000 25 C 2.091282 7.716057 5.337626 8.015678 0.000000 26 C 8.968599 3.031573 11.090637 1.400531 9.218919 27 C 7.911797 3.763488 9.721586 1.400280 7.722741 28 C 9.999041 4.411665 12.189179 2.421699 10.037908 29 C 9.059570 4.946479 10.951933 2.422017 8.677975 30 C 10.040967 5.207937 12.127687 2.794163 9.793570 31 C 11.272957 6.619144 13.399382 4.229348 10.874143 32 H 4.832731 4.221107 4.846570 5.693976 5.970467 33 H 3.238957 3.841564 6.110554 4.617370 3.884532 34 H 2.644533 4.519199 5.146451 5.957279 4.136236 35 H 6.343418 4.880603 5.735327 4.918559 6.513545 36 H 6.019903 5.791772 4.337557 6.413329 6.495717 37 H 6.910566 4.657015 5.955679 5.393440 7.551916 38 H 3.704682 5.656246 5.087382 5.588690 3.184518 39 H 4.595932 7.261578 3.369160 7.389754 4.182957 40 H 4.722153 8.516182 2.161388 9.973690 6.026420 41 H 5.584139 9.420613 2.144251 9.811965 5.309042 42 H 1.080325 6.935564 4.875539 8.213552 3.150641 43 H 7.626839 1.079885 9.814520 2.942678 8.520643 44 H 3.135540 8.553152 5.900944 8.605752 1.080410 45 H 9.184289 2.744568 11.344297 2.162199 9.659379 46 H 7.222010 4.025509 8.807305 2.146580 6.913803 47 H 10.899185 5.074820 13.184702 3.404353 11.000456 48 H 9.326941 5.884773 11.093184 3.404988 8.707406 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757503 4.828249 6.832135 6.066838 6.965449 34 H 7.023442 6.362531 8.230705 7.672616 8.517357 35 H 6.212370 4.762258 7.163731 5.942824 7.048787 36 H 7.669813 6.423036 8.738873 7.661714 8.736514 37 H 6.492496 5.654643 7.606938 6.901270 7.786391 38 H 6.948170 5.177804 7.789835 6.254146 7.489423 39 H 8.782792 6.971162 9.663794 8.044030 9.336560 40 H 11.151002 10.207376 12.381709 11.535196 12.558740 41 H 11.193708 9.449234 12.122568 10.524493 11.819399 42 H 9.270895 8.448438 10.383525 9.653826 10.558150 43 H 2.929468 4.299336 4.257898 5.300037 5.282890 44 H 9.812746 8.162275 10.524454 8.998404 10.153246 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279832 3.311404 0.000000 34 H 9.881660 2.593496 1.778245 0.000000 35 H 8.298133 3.058454 4.283800 4.731119 0.000000 36 H 10.024214 2.492584 4.743929 4.530574 1.775881 37 H 9.105288 2.474360 4.898117 4.856641 1.774419 38 H 8.656432 4.034876 2.572680 3.479113 3.481533 39 H 10.486967 4.306999 4.508513 4.617249 3.520160 40 H 13.918168 4.511761 6.141405 4.678057 6.461823 41 H 12.964753 5.797305 6.571438 6.157504 5.546184 42 H 11.838380 4.756453 3.632053 2.540605 6.742313 43 H 6.622805 5.156435 4.671925 5.293446 5.938705 44 H 11.138645 6.907507 4.774802 5.187902 7.120407 45 H 4.583631 6.828213 6.012156 7.076321 6.644638 46 H 4.597356 5.589825 4.283264 5.827566 3.960692 47 H 2.675805 8.947585 7.746695 9.088719 8.163805 48 H 2.675812 8.059966 6.517602 8.175682 6.188133 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815710 0.000000 39 H 3.152552 4.691472 2.393581 0.000000 40 H 4.970546 6.179394 6.022938 4.948347 0.000000 41 H 4.520241 6.286872 4.733698 2.493945 4.298062 42 H 6.245972 7.042937 4.522058 5.254044 4.318854 43 H 6.830351 5.623626 6.644733 8.319408 9.355931 44 H 7.183439 8.308054 3.708363 4.557552 6.825347 45 H 7.949718 6.655158 7.500109 9.294511 11.201768 46 H 5.631560 5.100210 4.219244 5.944305 9.440562 47 H 9.706798 8.492892 8.836098 10.724631 13.291467 48 H 7.932135 7.348986 6.309549 8.009293 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041880 0.000000 43 H 10.463817 7.606619 0.000000 44 H 5.539631 4.166563 9.360723 0.000000 45 H 11.637223 9.364684 2.295268 10.334934 0.000000 46 H 8.426103 7.827905 4.765970 7.323259 4.294920 47 H 13.175587 11.237068 4.714671 11.497257 2.454834 48 H 10.460059 10.014770 6.315968 8.904625 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287966866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866798302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 814 242. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000003507 -0.000002246 2 9 0.000000397 -0.000002245 -0.000000399 3 9 -0.000000218 0.000002007 0.000000514 4 8 -0.000000291 0.000001593 0.000000658 5 7 0.000000626 -0.000000851 0.000003435 6 7 0.000000139 -0.000000436 -0.000001780 7 7 -0.000000155 0.000000595 0.000004232 8 7 0.000000299 -0.000000635 0.000005765 9 7 -0.000000185 0.000001972 -0.000000598 10 6 -0.000000004 0.000000205 0.000000021 11 6 -0.000000029 -0.000000377 -0.000001757 12 6 0.000000143 -0.000001360 0.000001653 13 6 -0.000000080 0.000000633 0.000000244 14 6 -0.000000256 0.000001145 -0.000003052 15 6 0.000000092 -0.000001283 -0.000001845 16 6 -0.000000131 -0.000000623 -0.000000119 17 6 -0.000000336 0.000002332 0.000000681 18 6 0.000000192 -0.000001652 -0.000001844 19 6 0.000000302 -0.000000143 0.000000232 20 6 -0.000000517 0.000002877 0.000000685 21 6 0.000000157 -0.000001696 0.000004056 22 6 0.000000433 -0.000003086 -0.000002110 23 6 -0.000000490 0.000001593 0.000000187 24 6 0.000000075 -0.000000717 -0.000001527 25 6 -0.000000081 0.000000615 0.000005397 26 6 0.000000289 -0.000001860 -0.000001963 27 6 -0.000000154 0.000000917 -0.000000818 28 6 0.000000280 -0.000000982 -0.000001759 29 6 -0.000000300 0.000001595 -0.000000655 30 6 -0.000000091 0.000000609 -0.000001015 31 6 -0.000000526 0.000001258 -0.000000684 32 1 0.000000196 -0.000001323 -0.000002192 33 1 0.000000297 -0.000001528 0.000001564 34 1 0.000000553 -0.000002534 0.000001111 35 1 -0.000000414 0.000002170 -0.000002738 36 1 -0.000000344 0.000001757 -0.000003032 37 1 -0.000000232 0.000000703 -0.000004409 38 1 -0.000000297 0.000001771 0.000001886 39 1 -0.000000570 0.000003381 0.000000776 40 1 0.000000150 -0.000001155 -0.000000216 41 1 -0.000000707 0.000004204 0.000000921 42 1 0.000000682 -0.000002869 0.000003746 43 1 0.000000676 -0.000004334 -0.000002299 44 1 -0.000000132 0.000001622 0.000006554 45 1 0.000000482 -0.000003022 -0.000002654 46 1 -0.000000293 0.000001603 -0.000000464 47 1 0.000000246 -0.000001797 -0.000002148 48 1 -0.000000503 0.000002857 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000092 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= 2.73D-12 DEPred=-1.42D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00153 0.00304 0.00340 0.00487 0.00622 Eigenvalues --- 0.00767 0.00923 0.01187 0.01466 0.01525 Eigenvalues --- 0.01742 0.01870 0.01966 0.02099 0.02101 Eigenvalues --- 0.02139 0.02160 0.02167 0.02197 0.02206 Eigenvalues --- 0.02215 0.02218 0.02230 0.02250 0.02259 Eigenvalues --- 0.02269 0.02279 0.02287 0.02317 0.02477 Eigenvalues --- 0.02512 0.02707 0.03037 0.03752 0.03965 Eigenvalues --- 0.04925 0.05159 0.05250 0.05551 0.05612 Eigenvalues --- 0.05704 0.06026 0.06465 0.06541 0.06951 Eigenvalues --- 0.07665 0.08296 0.08581 0.09282 0.12095 Eigenvalues --- 0.14357 0.15001 0.15715 0.15898 0.15988 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16026 Eigenvalues --- 0.16040 0.16125 0.16154 0.16353 0.17124 Eigenvalues --- 0.17713 0.19383 0.20371 0.21958 0.22159 Eigenvalues --- 0.22764 0.22903 0.23334 0.23899 0.24285 Eigenvalues --- 0.24299 0.24781 0.24813 0.25048 0.25256 Eigenvalues --- 0.25339 0.25860 0.26242 0.26689 0.27296 Eigenvalues --- 0.28503 0.29281 0.29618 0.30486 0.31962 Eigenvalues --- 0.32391 0.32638 0.33816 0.34496 0.34527 Eigenvalues --- 0.34538 0.34614 0.34672 0.34965 0.35026 Eigenvalues --- 0.35439 0.35488 0.35541 0.35565 0.35647 Eigenvalues --- 0.35730 0.35843 0.36005 0.36071 0.36237 Eigenvalues --- 0.36364 0.40230 0.41490 0.42027 0.42562 Eigenvalues --- 0.42935 0.43457 0.44195 0.45307 0.46326 Eigenvalues --- 0.46596 0.46857 0.47609 0.47644 0.47865 Eigenvalues --- 0.48006 0.48960 0.49763 0.50468 0.52152 Eigenvalues --- 0.52457 0.53534 0.55268 0.56425 0.60982 Eigenvalues --- 0.63772 0.65486 1.29059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.32388456D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75893 0.24107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.215920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701324 2.596190 2 9 0 -3.549688 -0.999797 1.766533 3 9 0 -6.991863 -0.956857 -1.398971 4 8 0 -0.814833 0.236481 -1.265652 5 7 0 -2.119181 2.019123 0.700684 6 7 0 1.555771 -1.052696 0.249861 7 7 0 -1.848932 2.725762 -0.421586 8 7 0 -3.658764 3.572138 0.623518 9 7 0 8.633149 0.990325 -1.670471 10 6 0 -1.514147 -0.222370 -0.134591 11 6 0 -0.878717 -1.580859 0.288811 12 6 0 -1.367174 0.817513 1.004020 13 6 0 -2.998761 -0.433022 -0.467693 14 6 0 -0.818948 -2.561857 -0.886572 15 6 0 0.489498 -1.408408 0.897810 16 6 0 -3.943044 -0.806076 0.487343 17 6 0 -3.470913 -0.247500 -1.767021 18 6 0 2.659022 -0.984275 1.074835 19 6 0 -5.286139 -0.988388 0.208167 20 6 0 -4.810072 -0.419803 -2.100275 21 6 0 -3.203779 2.529749 1.300529 22 6 0 2.417579 -1.300383 2.383232 23 6 0 -5.695399 -0.787343 -1.100647 24 6 0 3.954072 -0.573988 0.498435 25 6 0 -2.799272 3.644582 -0.421964 26 6 0 5.152258 -0.726565 1.207349 27 6 0 3.990504 -0.017033 -0.785799 28 6 0 6.357687 -0.323864 0.655588 29 6 0 5.190537 0.387169 -1.349130 30 6 0 6.379748 0.236126 -0.627245 31 6 0 7.625946 0.652947 -1.204314 32 1 0 -1.530209 -1.997646 1.061665 33 1 0 -0.313022 1.081600 1.107508 34 1 0 -1.735187 0.429372 1.952610 35 1 0 -0.160318 -2.178866 -1.666832 36 1 0 -1.815100 -2.714642 -1.308511 37 1 0 -0.436396 -3.527076 -0.546709 38 1 0 -1.012710 1.183288 -1.366106 39 1 0 -2.758105 0.033309 -2.532455 40 1 0 -5.983043 -1.274838 0.985308 41 1 0 -5.163976 -0.273351 -3.113410 42 1 0 -3.613124 2.120628 2.212756 43 1 0 3.102492 -1.307204 3.218097 44 1 0 -2.866905 4.390553 -1.200578 45 1 0 5.152769 -1.174185 2.194900 46 1 0 3.064220 0.097098 -1.336125 47 1 0 7.280693 -0.446789 1.210497 48 1 0 5.210196 0.820060 -2.342819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599894 4.266376 6.292657 0.000000 5 N 5.073722 3.506603 6.083424 2.957299 0.000000 6 N 2.560114 5.326238 8.705739 3.094919 4.810883 7 N 5.960635 4.643299 6.400524 2.824594 1.353463 8 N 7.159218 4.713912 5.975935 4.773209 2.188179 9 N 9.348039 12.813863 15.748213 9.486649 11.058634 10 C 3.851061 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107311 6.372484 2.392313 3.829917 12 C 3.663051 2.940647 6.368664 2.407092 1.449619 13 C 5.014792 2.369919 4.133587 2.419611 2.855133 14 C 3.920875 4.115330 6.398708 2.823900 5.019499 15 C 1.745048 4.151706 7.838997 3.014549 4.311848 16 C 5.234235 1.352251 3.588345 3.734384 3.369532 17 C 6.251298 3.613608 3.610504 2.745973 3.613078 18 C 2.534346 6.247140 9.962933 4.363002 5.656112 19 C 6.542565 2.333216 2.343797 4.864672 4.395148 20 C 7.400012 4.108183 2.353820 4.133913 4.586353 21 C 5.942849 3.576941 5.813201 4.189443 1.340487 22 C 1.715562 6.006575 10.146954 5.111242 5.867902 23 C 7.497677 3.587469 1.341101 4.989526 4.889824 24 C 3.981617 7.622059 11.115765 5.148914 6.606779 25 C 7.097817 5.188728 6.301238 4.032985 2.089253 26 C 4.705642 8.724173 12.422786 6.530648 7.789052 27 C 4.968937 8.020893 11.039549 4.835886 6.609374 28 C 6.079628 9.992355 13.521552 7.446488 8.794823 29 C 6.287199 9.382034 12.256417 6.007840 7.765113 30 C 6.759446 10.288409 13.446886 7.222849 8.784888 31 C 8.190484 11.681279 14.707471 8.451269 10.023121 32 H 2.775282 2.360262 6.080102 3.304466 4.075737 33 H 3.334523 3.904169 7.419209 2.568644 2.075251 34 H 3.346025 2.317231 6.386499 3.352831 2.059631 35 H 4.387965 4.966491 6.945147 2.534410 5.202441 36 H 4.787589 3.924970 5.467803 3.116327 5.151491 37 H 3.827552 4.629343 7.092709 3.850253 5.928582 38 H 5.212922 4.584271 6.350714 0.972466 2.488880 39 H 6.458434 4.491683 4.493320 2.328599 3.847711 40 H 6.948979 2.570444 2.608374 5.836207 5.085335 41 H 8.352830 5.191097 2.597624 4.752808 5.391988 42 H 5.822916 3.152807 5.825064 4.845593 2.128035 43 H 2.452447 6.815647 11.105678 6.150805 6.683389 44 H 8.043874 6.190784 6.756436 4.633741 3.130107 45 H 4.439305 8.714739 12.667093 7.041142 8.081532 46 H 4.898186 7.387384 10.111359 3.882196 5.891555 47 H 6.780267 10.858736 14.518104 8.493274 9.731303 48 H 7.108246 9.845518 12.366832 6.148319 8.026234 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979978 2.254792 0.000000 9 N 7.612548 10.697919 12.767900 0.000000 10 C 3.203380 2.980928 4.424071 10.334272 0.000000 11 C 2.491426 4.471350 5.864646 10.046162 1.558375 12 C 3.551063 2.430197 3.603349 10.353223 1.548997 13 C 4.652166 3.361867 4.203290 11.780235 1.536037 14 C 3.034524 5.407032 6.926097 10.127913 2.553816 15 C 1.297424 4.929546 6.487615 8.869557 2.546985 16 C 5.509464 4.205394 4.389546 12.885800 2.574307 17 C 5.475738 3.644353 4.509945 12.167573 2.548410 18 C 1.379284 6.027046 7.802500 6.864834 4.411184 19 C 6.842340 5.099597 4.859965 14.184187 3.864219 20 C 6.815251 4.634752 4.967912 13.523808 3.842657 21 C 6.049061 2.199935 1.323606 12.300793 3.533919 22 C 2.314160 6.502304 7.984986 7.766154 4.791661 23 C 7.380634 5.253412 5.111330 14.449640 4.328432 24 C 2.458210 6.738667 8.669560 5.389341 5.515956 25 C 6.440666 1.321884 1.355362 11.802716 4.085028 26 C 3.736022 7.974249 9.821090 4.831786 6.818795 27 C 2.841323 6.461779 8.566192 4.832345 5.546839 28 C 4.873829 8.820947 10.747519 3.509326 7.912045 29 C 4.223921 7.475525 9.609657 3.509791 6.841011 30 C 5.069628 8.599520 10.652000 2.595179 7.922531 31 C 6.470770 9.730495 11.798616 1.159993 9.244014 32 H 3.327947 4.961069 5.978730 10.940127 2.140769 33 H 2.963641 2.720371 4.198931 9.368002 2.164683 34 H 3.990776 3.305019 3.917093 10.997444 2.197734 35 H 2.808368 5.334551 7.110477 9.347130 2.829928 36 H 4.068582 5.512329 6.830478 11.091605 2.771295 37 H 3.275028 6.411622 7.883649 10.194429 3.500352 38 H 3.769360 1.992639 4.082501 9.652589 1.934927 39 H 5.246925 3.540010 4.826455 11.463837 2.713403 40 H 7.577860 5.922418 5.387610 15.027215 4.725769 41 H 7.554731 5.218248 5.569387 13.929810 4.711391 42 H 6.374985 3.227743 2.152822 12.896831 3.924970 43 H 3.356717 7.350422 8.732377 7.730776 5.807817 44 H 7.161899 2.101101 2.150388 12.001399 4.923956 45 H 4.091006 8.430860 10.131138 5.633759 7.126026 46 H 2.472407 5.646708 7.817584 5.650010 4.744174 47 H 5.836495 9.801981 11.669107 3.492050 8.899935 48 H 4.856339 7.560035 9.748413 3.492513 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166987 3.088382 1.393891 3.838018 4.492072 17 C 3.567040 3.638494 1.394848 3.628272 4.912625 18 C 3.672784 4.411542 5.890142 4.293268 2.217670 19 C 4.447797 4.387818 2.448942 4.861076 5.831810 20 C 4.744612 4.798035 2.438513 4.689408 6.168573 21 C 4.829760 2.528396 3.456393 6.032850 5.414014 22 C 3.915461 4.551051 6.181976 4.770539 2.436318 23 C 5.075499 5.073334 2.792495 5.193699 6.529357 24 C 4.941010 5.523363 7.021051 5.352717 3.585949 25 C 5.612394 3.475148 4.082737 6.531266 6.171752 26 C 6.160047 6.702873 8.326527 6.588482 4.722505 27 C 5.225864 5.710047 7.008857 5.442161 4.126441 28 C 7.353917 7.816497 9.424267 7.674044 5.972483 29 C 6.587247 6.980407 8.277334 6.710039 5.511135 30 C 7.538296 7.938125 9.403704 7.727689 6.302803 31 C 8.919002 9.261751 10.705435 9.041690 7.719909 32 H 1.093370 2.820465 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624529 34 H 2.746415 1.088995 2.863251 4.224677 3.072338 35 H 2.167545 4.191448 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424239 2.713670 3.780689 3.754842 39 H 3.754621 3.880248 2.130405 3.633751 4.938845 40 H 5.160708 5.067991 3.424296 5.641652 6.474511 41 H 5.625667 5.706042 3.422494 5.392155 7.024244 42 H 4.987941 2.864166 3.752782 6.272075 5.569083 43 H 4.950316 5.421667 7.181541 5.813790 3.495956 44 H 6.467529 4.458257 4.880715 7.254566 7.021155 45 H 6.338563 6.920601 8.607333 6.861669 4.845968 46 H 4.582871 5.062858 6.147759 4.727698 3.726420 47 H 8.289245 8.742236 10.415550 8.629912 6.866062 48 H 7.054414 7.379914 8.513125 7.064601 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796696 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512195 4.146606 6.838986 4.231639 4.779697 22 C 6.655544 7.280625 1.367524 8.010963 8.550801 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900533 7.769767 1.475712 9.254052 9.142608 25 C 4.684380 4.172360 7.311613 5.295846 4.835211 26 C 9.124102 9.134301 2.510020 10.489378 10.501547 27 C 8.073702 7.529187 2.484021 9.380171 8.907312 28 C 10.313384 10.123055 3.780481 11.671352 11.503166 29 C 9.392485 8.694720 3.763646 10.680734 10.061193 30 C 10.434966 9.928167 4.269690 11.759688 11.305402 31 C 11.782698 11.147543 5.704853 13.092403 12.514315 32 H 2.751628 3.851079 4.310075 3.981717 4.821303 33 H 4.138235 4.472326 3.619661 5.461279 5.724294 34 H 2.923691 4.160114 4.698719 4.202664 5.157702 35 H 4.564432 3.834090 4.110044 5.586314 4.990229 36 H 3.375776 3.006449 5.356517 4.162737 3.855260 37 H 4.557377 4.631746 4.321672 5.525829 5.585495 38 H 3.997462 2.872394 4.913058 5.045464 4.186748 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413429 4.633237 7.090494 4.059967 5.146719 43 H 7.572828 8.317694 2.212357 8.917985 9.575032 44 H 5.568851 4.711393 8.037546 6.063848 5.265441 45 H 9.262023 9.535379 2.740327 10.627908 10.875469 46 H 7.296746 6.558382 2.673252 8.561052 7.928151 47 H 11.252747 11.158062 4.654798 12.618370 12.535890 48 H 9.717816 8.765437 4.630817 10.952218 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793424 8.844266 0.000000 24 C 7.842917 2.537896 9.783397 0.000000 25 C 2.091282 7.716044 5.337614 8.015679 0.000000 26 C 8.968590 3.031573 11.090635 1.400532 9.218916 27 C 7.911800 3.763488 9.721586 1.400280 7.722750 28 C 9.999034 4.411665 12.189178 2.421699 10.037907 29 C 9.059574 4.946479 10.951932 2.422017 8.677985 30 C 10.040966 5.207937 12.127686 2.794163 9.793575 31 C 11.272957 6.619144 13.399381 4.229348 10.874149 32 H 4.832721 4.221107 4.846569 5.693976 5.970462 33 H 3.238961 3.841549 6.110555 4.617361 3.884533 34 H 2.644533 4.519177 5.146459 5.957266 4.136237 35 H 6.343417 4.880605 5.735331 4.918559 6.513549 36 H 6.019896 5.791776 4.337558 6.413329 6.495713 37 H 6.910559 4.657026 5.955678 5.393446 7.551915 38 H 3.704684 5.656240 5.087379 5.588690 3.184521 39 H 4.595934 7.261572 3.369160 7.389751 4.182961 40 H 4.722135 8.516179 2.161388 9.973690 6.026401 41 H 5.584138 9.420607 2.144251 9.811962 5.309040 42 H 1.080325 6.935543 4.875531 8.213544 3.150641 43 H 7.626816 1.079885 9.814514 2.942678 8.520625 44 H 3.135540 8.553141 5.900929 8.605756 1.080410 45 H 9.184275 2.744569 11.344295 2.162199 9.659371 46 H 7.222018 4.025508 8.807304 2.146579 6.913818 47 H 10.899176 5.074820 13.184700 3.404353 11.000452 48 H 9.326950 5.884772 11.093185 3.404988 8.707422 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073744 7.527796 8.391041 33 H 5.757492 4.828245 6.832124 6.066833 6.965440 34 H 7.023425 6.362524 8.230689 7.672609 8.517345 35 H 6.212371 4.762254 7.163732 5.942821 7.048786 36 H 7.669816 6.423034 8.738876 7.661712 8.736514 37 H 6.492506 5.654645 7.606947 6.901273 7.786397 38 H 6.948168 5.177807 7.789834 6.254148 7.489424 39 H 8.782789 6.971160 9.663791 8.044028 9.336558 40 H 11.151002 10.207377 12.381708 11.535197 12.558740 41 H 11.193705 9.449231 12.122566 10.524491 11.819396 42 H 9.270883 8.448438 10.383515 9.653827 10.558146 43 H 2.929469 4.299336 4.257899 5.300037 5.282889 44 H 9.812746 8.162287 10.524456 8.998418 10.153254 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279823 3.311405 0.000000 34 H 9.881648 2.593494 1.778245 0.000000 35 H 8.298132 3.058454 4.283798 4.731118 0.000000 36 H 10.024214 2.492586 4.743927 4.530576 1.775881 37 H 9.105294 2.474359 4.898117 4.856638 1.774419 38 H 8.656433 4.034876 2.572678 3.479115 3.481536 39 H 10.486965 4.306995 4.508512 4.617254 3.520159 40 H 13.918168 4.511764 6.141407 4.678064 6.461830 41 H 12.964751 5.797301 6.571438 6.157513 5.546185 42 H 11.838376 4.756441 3.632056 2.540604 6.742309 43 H 6.622804 5.156436 4.671906 5.293420 5.938708 44 H 11.138655 6.907502 4.774803 5.187903 7.120413 45 H 4.583630 6.828214 6.012143 7.076302 6.644641 46 H 4.597356 5.589824 4.283264 5.827563 3.960685 47 H 2.675805 8.947586 7.746682 9.088701 8.163808 48 H 2.675812 8.059966 6.517599 8.175678 6.188129 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152543 4.691466 2.393580 0.000000 40 H 4.970552 6.179397 6.022935 4.948347 0.000000 41 H 4.520235 6.286866 4.733695 2.493945 4.298062 42 H 6.245963 7.042926 4.522059 5.254046 4.318835 43 H 6.830357 5.623640 6.644724 8.319400 9.355926 44 H 7.183435 8.308054 3.708367 4.557556 6.825326 45 H 7.949723 6.655170 7.500106 9.294507 11.201766 46 H 5.631554 5.100208 4.219250 5.944303 9.440563 47 H 9.706802 8.492903 8.836095 10.724628 13.291466 48 H 7.932130 7.348986 6.309554 8.009292 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041881 0.000000 43 H 10.463810 7.606592 0.000000 44 H 5.539626 4.166563 9.360706 0.000000 45 H 11.637220 9.364668 2.295269 10.334929 0.000000 46 H 8.426101 7.827909 4.765969 7.323276 4.294920 47 H 13.175585 11.237055 4.714672 11.497257 2.454834 48 H 10.460058 10.014776 6.315968 8.904645 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296065049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874895993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3593 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000003545 -0.000002274 2 9 0.000000369 -0.000002278 -0.000000398 3 9 -0.000000384 0.000001993 0.000000442 4 8 -0.000000152 0.000001672 0.000000641 5 7 0.000000096 -0.000000862 0.000002992 6 7 0.000000008 -0.000000277 -0.000001650 7 7 0.000000017 0.000000465 0.000004118 8 7 0.000000105 -0.000000631 0.000005699 9 7 -0.000000366 0.000001929 -0.000000598 10 6 -0.000000087 0.000000250 0.000000214 11 6 0.000000047 -0.000000479 -0.000001775 12 6 0.000000286 -0.000001295 0.000001481 13 6 -0.000000137 0.000000653 0.000000308 14 6 -0.000000283 0.000001184 -0.000003037 15 6 0.000000155 -0.000001128 -0.000001849 16 6 0.000000159 -0.000000552 -0.000000041 17 6 -0.000000474 0.000002423 0.000000514 18 6 0.000000273 -0.000001538 -0.000001756 19 6 -0.000000049 -0.000000192 -0.000000021 20 6 -0.000000451 0.000002891 0.000000653 21 6 0.000000516 -0.000001680 0.000004293 22 6 0.000000533 -0.000003279 -0.000002199 23 6 -0.000000193 0.000001560 0.000000473 24 6 0.000000078 -0.000000797 -0.000001541 25 6 0.000000163 0.000000485 0.000005633 26 6 0.000000241 -0.000001809 -0.000002000 27 6 -0.000000189 0.000000911 -0.000000785 28 6 0.000000182 -0.000001131 -0.000001702 29 6 -0.000000368 0.000001653 -0.000000618 30 6 -0.000000174 0.000000600 -0.000001042 31 6 -0.000000149 0.000001363 -0.000000767 32 1 0.000000201 -0.000001399 -0.000002178 33 1 0.000000270 -0.000001469 0.000001627 34 1 0.000000457 -0.000002553 0.000001075 35 1 -0.000000430 0.000002168 -0.000002744 36 1 -0.000000356 0.000001740 -0.000003035 37 1 -0.000000210 0.000000711 -0.000004428 38 1 -0.000000284 0.000001780 0.000001954 39 1 -0.000000624 0.000003381 0.000000801 40 1 0.000000210 -0.000001181 -0.000000177 41 1 -0.000000712 0.000004218 0.000000947 42 1 0.000000553 -0.000002835 0.000003749 43 1 0.000000725 -0.000004408 -0.000002328 44 1 -0.000000149 0.000001635 0.000006567 45 1 0.000000486 -0.000003087 -0.000002635 46 1 -0.000000275 0.000001667 -0.000000460 47 1 0.000000281 -0.000001858 -0.000002142 48 1 -0.000000515 0.000002933 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000075 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= 1.00D-11 DEPred=-1.22D-11 R=-8.23D-01 Trust test=-8.23D-01 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00161 0.00311 0.00364 0.00479 0.00617 Eigenvalues --- 0.00784 0.00926 0.01146 0.01488 0.01539 Eigenvalues --- 0.01727 0.01852 0.01966 0.02099 0.02102 Eigenvalues --- 0.02147 0.02161 0.02176 0.02197 0.02205 Eigenvalues --- 0.02212 0.02217 0.02226 0.02250 0.02257 Eigenvalues --- 0.02270 0.02279 0.02288 0.02314 0.02472 Eigenvalues --- 0.02513 0.02709 0.03013 0.03828 0.03945 Eigenvalues --- 0.04939 0.05231 0.05246 0.05559 0.05610 Eigenvalues --- 0.05693 0.06065 0.06522 0.06578 0.06876 Eigenvalues --- 0.07637 0.08349 0.08431 0.09287 0.12162 Eigenvalues --- 0.14514 0.15189 0.15322 0.15878 0.15983 Eigenvalues --- 0.15992 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16029 0.16093 0.16153 0.16400 0.17107 Eigenvalues --- 0.17561 0.19468 0.20550 0.21972 0.22188 Eigenvalues --- 0.22804 0.23119 0.23227 0.23930 0.23954 Eigenvalues --- 0.24320 0.24689 0.24811 0.25015 0.25223 Eigenvalues --- 0.25444 0.25867 0.26100 0.26594 0.27369 Eigenvalues --- 0.28543 0.29387 0.29544 0.30208 0.31922 Eigenvalues --- 0.32506 0.32716 0.33866 0.34487 0.34526 Eigenvalues --- 0.34586 0.34617 0.34677 0.34949 0.35028 Eigenvalues --- 0.35396 0.35489 0.35542 0.35575 0.35655 Eigenvalues --- 0.35736 0.35817 0.35997 0.36062 0.36208 Eigenvalues --- 0.36445 0.40292 0.41483 0.42032 0.42610 Eigenvalues --- 0.42933 0.43454 0.44203 0.45704 0.45985 Eigenvalues --- 0.46563 0.46846 0.47521 0.47684 0.47860 Eigenvalues --- 0.47891 0.49109 0.49831 0.50399 0.51865 Eigenvalues --- 0.52402 0.53538 0.55174 0.56402 0.60896 Eigenvalues --- 0.63823 0.65555 1.28566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.07267064D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43789 0.56211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 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2.10750 A73 2.07772 0.00000 0.00000 -0.00000 0.00000 2.07772 A74 2.09795 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 -0.00001 -0.00000 -2.84315 D6 -0.75740 0.00000 0.00000 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-0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92633 0.00000 -0.00000 -0.00000 -0.00000 -2.92633 D90 0.21690 0.00000 -0.00000 -0.00000 -0.00000 0.21689 D91 0.22994 0.00000 -0.00000 -0.00000 -0.00000 0.22994 D92 -2.91003 0.00000 -0.00000 -0.00000 -0.00000 -2.91003 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13966 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 -0.00000 0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.895007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701337 2.596186 2 9 0 -3.549686 -0.999794 1.766535 3 9 0 -6.991866 -0.956863 -1.398964 4 8 0 -0.814835 0.236477 -1.265657 5 7 0 -2.119178 2.019124 0.700677 6 7 0 1.555770 -1.052694 0.249861 7 7 0 -1.848934 2.725756 -0.421598 8 7 0 -3.658749 3.572152 0.623522 9 7 0 8.633147 0.990334 -1.670464 10 6 0 -1.514148 -0.222372 -0.134594 11 6 0 -0.878718 -1.580860 0.288809 12 6 0 -1.367172 0.817513 1.004014 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818948 -2.561858 -0.886574 15 6 0 0.489496 -1.408409 0.897809 16 6 0 -3.943044 -0.806076 0.487345 17 6 0 -3.470917 -0.247504 -1.767021 18 6 0 2.659020 -0.984277 1.074834 19 6 0 -5.286140 -0.988389 0.208172 20 6 0 -4.810077 -0.419808 -2.100273 21 6 0 -3.203764 2.529762 1.300533 22 6 0 2.417579 -1.300393 2.383230 23 6 0 -5.695402 -0.787347 -1.100642 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799267 3.644584 -0.421969 26 6 0 5.152256 -0.726567 1.207350 27 6 0 3.990503 -0.017027 -0.785795 28 6 0 6.357685 -0.323864 0.655591 29 6 0 5.190535 0.387177 -1.349124 30 6 0 6.379746 0.236131 -0.627240 31 6 0 7.625944 0.652954 -1.204307 32 1 0 -1.530211 -1.997647 1.061662 33 1 0 -0.313019 1.081599 1.107501 34 1 0 -1.735186 0.429374 1.952605 35 1 0 -0.160318 -2.178867 -1.666834 36 1 0 -1.815100 -2.714644 -1.308514 37 1 0 -0.436395 -3.527077 -0.546711 38 1 0 -1.012715 1.183284 -1.366114 39 1 0 -2.758111 0.033303 -2.532457 40 1 0 -5.983042 -1.274839 0.985314 41 1 0 -5.163982 -0.273359 -3.113407 42 1 0 -3.613103 2.120648 2.212766 43 1 0 3.102492 -1.307220 3.218094 44 1 0 -2.866903 4.390553 -1.200586 45 1 0 5.152768 -1.174191 2.194899 46 1 0 3.064218 0.097106 -1.336120 47 1 0 7.280691 -0.446792 1.210499 48 1 0 5.210194 0.820072 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755349 4.676626 0.000000 4 O 4.599899 4.266376 6.292658 0.000000 5 N 5.073731 3.506604 6.083427 2.957298 0.000000 6 N 2.560114 5.326234 8.705739 3.094918 4.810877 7 N 5.960646 4.643297 6.400522 2.824590 1.353463 8 N 7.159225 4.713922 5.975960 4.773214 2.188179 9 N 9.348039 12.813859 15.748217 9.486650 11.058626 10 C 3.851065 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107311 6.372482 2.392313 3.829917 12 C 3.663059 2.940648 6.368665 2.407091 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855134 14 C 3.920871 4.115332 6.398709 2.823898 5.019499 15 C 1.745048 4.151704 7.838995 3.014551 4.311848 16 C 5.234234 1.352251 3.588345 3.734385 3.369534 17 C 6.251300 3.613608 3.610504 2.745975 3.613079 18 C 2.534346 6.247137 9.962933 4.363005 5.656111 19 C 6.542563 2.333216 2.343797 4.864673 4.395151 20 C 7.400012 4.108183 2.353820 4.133915 4.586355 21 C 5.942855 3.576952 5.813222 4.189447 1.340487 22 C 1.715562 6.006573 10.146953 5.111247 5.867908 23 C 7.497675 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622056 11.115766 5.148916 6.606774 25 C 7.097826 5.188731 6.301248 4.032986 2.089253 26 C 4.705642 8.724169 12.422786 6.530650 7.789049 27 C 4.968937 8.020889 11.039551 4.835887 6.609365 28 C 6.079628 9.992351 13.521554 7.446490 8.794819 29 C 6.287199 9.382030 12.256420 6.007840 7.765104 30 C 6.759446 10.288405 13.446888 7.222850 8.784881 31 C 8.190484 11.681275 14.707474 8.451270 10.023113 32 H 2.775281 2.360262 6.080098 3.304465 4.075739 33 H 3.334533 3.904168 7.419211 2.568644 2.075251 34 H 3.346033 2.317230 6.386499 3.352830 2.059631 35 H 4.387963 4.966493 6.945149 2.534408 5.202439 36 H 4.787586 3.924974 5.467805 3.116325 5.151492 37 H 3.827545 4.629346 7.092710 3.850251 5.928582 38 H 5.212930 4.584271 6.350713 0.972466 2.488878 39 H 6.458438 4.491683 4.493320 2.328601 3.847711 40 H 6.948976 2.570443 2.608375 5.836207 5.085338 41 H 8.352830 5.191097 2.597624 4.752809 5.391990 42 H 5.822920 3.152824 5.825092 4.845599 2.128035 43 H 2.452447 6.815644 11.105677 6.150811 6.683397 44 H 8.043883 6.190786 6.756444 4.633741 3.130106 45 H 4.439305 8.714735 12.667092 7.041145 8.081532 46 H 4.898186 7.387380 10.111362 3.882195 5.891544 47 H 6.780267 10.858732 14.518105 8.493277 9.731300 48 H 7.108247 9.845514 12.366836 6.148319 8.026223 6 7 8 9 10 6 N 0.000000 7 N 5.130258 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612547 10.697915 12.767884 0.000000 10 C 3.203379 2.980925 4.424078 10.334270 0.000000 11 C 2.491427 4.471347 5.864652 10.046161 1.558375 12 C 3.551058 2.430197 3.603350 10.353216 1.548997 13 C 4.652166 3.361862 4.203303 11.780235 1.536037 14 C 3.034525 5.407027 6.926106 10.127914 2.553816 15 C 1.297424 4.929546 6.487616 8.869557 2.546985 16 C 5.509462 4.205391 4.389561 12.885799 2.574307 17 C 5.475739 3.644348 4.509961 12.167577 2.548410 18 C 1.379284 6.027048 7.802495 6.864834 4.411185 19 C 6.842338 5.099595 4.859985 14.184187 3.864219 20 C 6.815252 4.634748 4.967933 13.523812 3.842657 21 C 6.049054 2.199935 1.323606 12.300777 3.533926 22 C 2.314160 6.502313 7.984987 7.766154 4.791664 23 C 7.380633 5.253409 5.111353 14.449642 4.328432 24 C 2.458210 6.738667 8.669551 5.389341 5.515956 25 C 6.440662 1.321884 1.355362 11.802706 4.085029 26 C 3.736022 7.974251 9.821082 4.831787 6.818796 27 C 2.841322 6.461774 8.566179 4.832345 5.546838 28 C 4.873829 8.820948 10.747508 3.509326 7.912045 29 C 4.223920 7.475519 9.609642 3.509791 6.841010 30 C 5.069628 8.599518 10.651986 2.595179 7.922530 31 C 6.470770 9.730492 11.798601 1.159993 9.244013 32 H 3.327947 4.961067 5.978738 10.940127 2.140769 33 H 2.963634 2.720374 4.198928 9.367994 2.164683 34 H 3.990771 3.305019 3.917092 10.997437 2.197734 35 H 2.808370 5.334545 7.110483 9.347132 2.829928 36 H 4.068583 5.512324 6.830491 11.091606 2.771296 37 H 3.275030 6.411618 7.883657 10.194430 3.500352 38 H 3.769361 1.992635 4.082504 9.652591 1.934927 39 H 5.246927 3.540005 4.826469 11.463843 2.713404 40 H 7.577857 5.922416 5.387630 15.027214 4.725769 41 H 7.554733 5.218244 5.569409 13.929816 4.711392 42 H 6.374978 3.227742 2.152822 12.896811 3.924978 43 H 3.356717 7.350435 8.732380 7.730776 5.807821 44 H 7.161896 2.101101 2.150388 12.001392 4.923957 45 H 4.091006 8.430865 10.131131 5.633759 7.126027 46 H 2.472406 5.646700 7.817572 5.650009 4.744172 47 H 5.836495 9.801983 11.669096 3.492050 8.899935 48 H 4.856338 7.560026 9.748397 3.492513 7.153999 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838021 4.492071 17 C 3.567039 3.638494 1.394848 3.628272 4.912626 18 C 3.672784 4.411540 5.890143 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861078 5.831808 20 C 4.744611 4.798036 2.438513 4.689408 6.168573 21 C 4.829766 2.528396 3.456406 6.032858 5.414014 22 C 3.915461 4.551055 6.181978 4.770536 2.436318 23 C 5.075498 5.073334 2.792495 5.193700 6.529356 24 C 4.941010 5.523359 7.021052 5.352718 3.585949 25 C 5.612396 3.475148 4.082741 6.531267 6.171752 26 C 6.160047 6.702871 8.326527 6.588482 4.722505 27 C 5.225864 5.710040 7.008857 5.442163 4.126440 28 C 7.353917 7.816493 9.424267 7.674044 5.972483 29 C 6.587248 6.980400 8.277334 6.710041 5.511135 30 C 7.538296 7.938119 9.403704 7.727690 6.302803 31 C 8.919002 9.261744 10.705436 9.041691 7.719909 32 H 1.093370 2.820467 2.635076 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184146 2.624528 34 H 2.746416 1.088995 2.863250 4.224678 3.072337 35 H 2.167545 4.191447 3.541565 1.090542 2.755587 36 H 2.171109 4.245534 2.704410 1.092563 3.447502 37 H 2.163678 4.706013 4.018102 1.092474 2.726291 38 H 3.224471 2.424239 2.713668 3.780687 3.754844 39 H 3.754622 3.880248 2.130405 3.633751 4.938847 40 H 5.160707 5.067992 3.424296 5.641654 6.474508 41 H 5.625666 5.706043 3.422494 5.392155 7.024244 42 H 4.987949 2.864166 3.752800 6.272087 5.569083 43 H 4.950316 5.421673 7.181543 5.813786 3.495956 44 H 6.467530 4.458258 4.880717 7.254567 7.021156 45 H 6.338563 6.920601 8.607333 6.861668 4.845967 46 H 4.582872 5.062849 6.147760 4.727702 3.726420 47 H 8.289245 8.742234 10.415551 8.629912 6.866062 48 H 7.054414 7.379905 8.513125 7.064604 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796698 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512211 4.146621 6.838980 4.231658 4.779715 22 C 6.655543 7.280628 1.367524 8.010961 8.550803 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900531 7.769770 1.475712 9.254051 9.142611 25 C 4.684384 4.172365 7.311613 5.295853 4.835219 26 C 9.124101 9.134304 2.510020 10.489376 10.501550 27 C 8.073701 7.529190 2.484021 9.380171 8.907316 28 C 10.313383 10.123058 3.780481 11.671351 11.503169 29 C 9.392483 8.694723 3.763646 10.680734 10.061197 30 C 10.434965 9.928170 4.269690 11.759688 11.305406 31 C 11.782697 11.147547 5.704853 13.092403 12.514319 32 H 2.751626 3.851077 4.310075 3.981715 4.821300 33 H 4.138235 4.472327 3.619659 5.461279 5.724295 34 H 2.923690 4.160114 4.698716 4.202663 5.157702 35 H 4.564434 3.834092 4.110044 5.586317 4.990231 36 H 3.375779 3.006449 5.356516 4.162741 3.855261 37 H 4.557379 4.631746 4.321671 5.525831 5.585495 38 H 3.997461 2.872393 4.913063 5.045463 4.186747 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413451 4.633256 7.090485 4.059995 5.146742 43 H 7.572827 8.317697 2.212357 8.917984 9.575034 44 H 5.568854 4.711396 8.037546 6.063854 5.265447 45 H 9.262021 9.535382 2.740327 10.627906 10.875471 46 H 7.296745 6.558386 2.673252 8.561052 7.928155 47 H 11.252745 11.158066 4.654797 12.618369 12.535893 48 H 9.717814 8.765441 4.630817 10.952218 10.099602 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793444 8.844265 0.000000 24 C 7.842908 2.537896 9.783398 0.000000 25 C 2.091282 7.716050 5.337622 8.015675 0.000000 26 C 8.968580 3.031572 11.090636 1.400532 9.218914 27 C 7.911787 3.763488 9.721588 1.400280 7.722742 28 C 9.999022 4.411665 12.189179 2.421699 10.037903 29 C 9.059559 4.946479 10.951935 2.422017 8.677975 30 C 10.040952 5.207937 12.127688 2.794163 9.793568 31 C 11.272942 6.619144 13.399383 4.229348 10.874141 32 H 4.832729 4.221107 4.846566 5.693976 5.970465 33 H 3.238957 3.841554 6.110556 4.617356 3.884533 34 H 2.644532 4.519180 5.146459 5.957262 4.136236 35 H 6.343423 4.880603 5.735334 4.918560 6.513550 36 H 6.019909 5.791774 4.337560 6.413330 6.495716 37 H 6.910567 4.657021 5.955678 5.393446 7.551917 38 H 3.704687 5.656248 5.087378 5.588694 3.184522 39 H 4.595947 7.261576 3.369160 7.389756 4.182966 40 H 4.722154 8.516176 2.161388 9.973687 6.026408 41 H 5.584156 9.420609 2.144251 9.811966 5.309049 42 H 1.080325 6.935539 4.875558 8.213531 3.150641 43 H 7.626817 1.079885 9.814514 2.942678 8.520633 44 H 3.135540 8.553148 5.900936 8.605754 1.080410 45 H 9.184268 2.744568 11.344295 2.162199 9.659372 46 H 7.222005 4.025508 8.807307 2.146580 6.913807 47 H 10.899164 5.074820 13.184701 3.404353 11.000449 48 H 9.326934 5.884772 11.093188 3.404988 8.707410 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757488 4.828235 6.832119 6.066823 6.965433 34 H 7.023422 6.362517 8.230685 7.672601 8.517339 35 H 6.212371 4.762258 7.163733 5.942824 7.048788 36 H 7.669815 6.423036 8.738876 7.661714 8.736516 37 H 6.492504 5.654647 7.606946 6.901275 7.786398 38 H 6.948173 5.177808 7.789838 6.254149 7.489426 39 H 8.782794 6.971165 9.663796 8.044034 9.336564 40 H 11.150999 10.207376 12.381705 11.535195 12.558738 41 H 11.193709 9.449237 12.122571 10.524497 11.819402 42 H 9.270870 8.448423 10.383499 9.653809 10.558128 43 H 2.929468 4.299336 4.257898 5.300037 5.282890 44 H 9.812746 8.162280 10.524454 8.998410 10.153248 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279815 3.311407 0.000000 34 H 9.881642 2.593497 1.778245 0.000000 35 H 8.298134 3.058454 4.283794 4.731118 0.000000 36 H 10.024215 2.492585 4.743926 4.530578 1.775881 37 H 9.105295 2.474359 4.898115 4.856639 1.774419 38 H 8.656435 4.034875 2.572680 3.479115 3.481533 39 H 10.486971 4.306994 4.508513 4.617254 3.520160 40 H 13.918166 4.511761 6.141408 4.678064 6.461832 41 H 12.964758 5.797298 6.571439 6.157512 5.546187 42 H 11.838358 4.756452 3.632050 2.540603 6.742318 43 H 6.622804 5.156435 4.671914 5.293425 5.938706 44 H 11.138649 6.907504 4.774804 5.187902 7.120412 45 H 4.583630 6.828214 6.012142 7.076301 6.644640 46 H 4.597356 5.589824 4.283252 5.827555 3.960690 47 H 2.675805 8.947586 7.746679 9.088698 8.163808 48 H 2.675812 8.059966 6.517587 8.175669 6.188133 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815709 0.000000 39 H 3.152542 4.691466 2.393579 0.000000 40 H 4.970556 6.179399 6.022934 4.948347 0.000000 41 H 4.520235 6.286866 4.733694 2.493945 4.298062 42 H 6.245980 7.042938 4.522063 5.254061 4.318863 43 H 6.830354 5.623633 6.644735 8.319406 9.355923 44 H 7.183436 8.308054 3.708367 4.557559 6.825331 45 H 7.949722 6.655166 7.500112 9.294511 11.201763 46 H 5.631558 5.100212 4.219249 5.944309 9.440562 47 H 9.706801 8.492901 8.836100 10.724634 13.291463 48 H 7.932134 7.348990 6.309553 8.009298 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041904 0.000000 43 H 10.463813 7.606588 0.000000 44 H 5.539633 4.166563 9.360717 0.000000 45 H 11.637222 9.364656 2.295268 10.334931 0.000000 46 H 8.426107 7.827895 4.765970 7.323267 4.294920 47 H 13.175589 11.237039 4.714671 11.497256 2.454834 48 H 10.460065 10.014758 6.315968 8.904634 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291606314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870437688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2825 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2444 948. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000532 -0.000003402 -0.000002296 2 9 0.000000388 -0.000002272 -0.000000400 3 9 -0.000000367 0.000002007 0.000000449 4 8 -0.000000316 0.000001646 0.000000555 5 7 0.000000191 -0.000000902 0.000003403 6 7 0.000000010 -0.000000468 -0.000001626 7 7 0.000000167 0.000000738 0.000004180 8 7 0.000000192 -0.000000926 0.000005554 9 7 -0.000000312 0.000001934 -0.000000585 10 6 -0.000000030 0.000000196 0.000000188 11 6 0.000000065 -0.000000429 -0.000001722 12 6 0.000000264 -0.000001327 0.000001478 13 6 -0.000000102 0.000000649 0.000000247 14 6 -0.000000278 0.000001169 -0.000003067 15 6 0.000000186 -0.000001249 -0.000001871 16 6 0.000000138 -0.000000557 -0.000000025 17 6 -0.000000418 0.000002388 0.000000556 18 6 0.000000246 -0.000001517 -0.000001783 19 6 -0.000000002 -0.000000169 0.000000011 20 6 -0.000000473 0.000002876 0.000000656 21 6 0.000000293 -0.000001672 0.000004128 22 6 0.000000511 -0.000003230 -0.000002136 23 6 -0.000000238 0.000001574 0.000000432 24 6 0.000000106 -0.000000814 -0.000001549 25 6 -0.000000018 0.000000660 0.000005608 26 6 0.000000297 -0.000001743 -0.000002008 27 6 -0.000000157 0.000000892 -0.000000857 28 6 0.000000149 -0.000001066 -0.000001829 29 6 -0.000000226 0.000001594 -0.000000537 30 6 -0.000000088 0.000000629 -0.000001072 31 6 -0.000000388 0.000001301 -0.000000705 32 1 0.000000200 -0.000001396 -0.000002156 33 1 0.000000306 -0.000001482 0.000001615 34 1 0.000000458 -0.000002553 0.000001084 35 1 -0.000000441 0.000002161 -0.000002711 36 1 -0.000000376 0.000001744 -0.000003048 37 1 -0.000000222 0.000000701 -0.000004428 38 1 -0.000000251 0.000001807 0.000001918 39 1 -0.000000556 0.000003398 0.000000807 40 1 0.000000207 -0.000001170 -0.000000181 41 1 -0.000000720 0.000004223 0.000000949 42 1 0.000000559 -0.000002872 0.000003711 43 1 0.000000719 -0.000004349 -0.000002312 44 1 -0.000000128 0.000001625 0.000006569 45 1 0.000000476 -0.000003063 -0.000002605 46 1 -0.000000299 0.000001647 -0.000000458 47 1 0.000000260 -0.000001828 -0.000002136 48 1 -0.000000516 0.000002897 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001807 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 0.000000069 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= -2.73D-11 DEPred=-8.90D-12 R= 3.07D+00 Trust test= 3.07D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00180 0.00296 0.00317 0.00520 0.00621 Eigenvalues --- 0.00777 0.00925 0.01223 0.01492 0.01520 Eigenvalues --- 0.01728 0.01852 0.01964 0.02097 0.02102 Eigenvalues --- 0.02147 0.02160 0.02172 0.02197 0.02205 Eigenvalues --- 0.02213 0.02217 0.02227 0.02249 0.02258 Eigenvalues --- 0.02269 0.02280 0.02288 0.02318 0.02485 Eigenvalues --- 0.02516 0.02710 0.02998 0.03737 0.03942 Eigenvalues --- 0.04946 0.05221 0.05341 0.05572 0.05612 Eigenvalues --- 0.05701 0.06027 0.06519 0.06595 0.06993 Eigenvalues --- 0.07651 0.08286 0.08570 0.09295 0.12196 Eigenvalues --- 0.14483 0.15318 0.15470 0.15900 0.15987 Eigenvalues --- 0.15993 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16029 0.16099 0.16150 0.16423 0.17131 Eigenvalues --- 0.17520 0.19510 0.20599 0.21982 0.22146 Eigenvalues --- 0.22833 0.22957 0.23255 0.23886 0.24032 Eigenvalues --- 0.24294 0.24711 0.24823 0.25015 0.25266 Eigenvalues --- 0.25558 0.25828 0.26288 0.26651 0.27397 Eigenvalues --- 0.28639 0.29323 0.29637 0.30339 0.31904 Eigenvalues --- 0.32545 0.32784 0.34033 0.34492 0.34526 Eigenvalues --- 0.34607 0.34664 0.34723 0.34952 0.35016 Eigenvalues --- 0.35452 0.35489 0.35549 0.35582 0.35652 Eigenvalues --- 0.35735 0.35806 0.35999 0.36060 0.36243 Eigenvalues --- 0.36521 0.40235 0.41511 0.42004 0.42618 Eigenvalues --- 0.42950 0.43472 0.44251 0.45723 0.46300 Eigenvalues --- 0.46571 0.46848 0.47571 0.47630 0.47871 Eigenvalues --- 0.47956 0.49135 0.49812 0.50307 0.52073 Eigenvalues --- 0.52427 0.53543 0.55214 0.56425 0.61046 Eigenvalues --- 0.64096 0.65639 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.21098724D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52966 0.47034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 0.00000 2.14467 A28 2.10706 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 -0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 0.00000 -0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 -0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 -0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 -0.00000 0.00000 0.00000 2.10750 A73 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0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000019 0.000004 NO Predicted change in Energy=-2.381381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763183 -1.701323 2.596197 2 9 0 -3.549690 -0.999810 1.766532 3 9 0 -6.991859 -0.956869 -1.398980 4 8 0 -0.814830 0.236482 -1.265643 5 7 0 -2.119184 2.019128 0.700682 6 7 0 1.555771 -1.052689 0.249867 7 7 0 -1.848920 2.725768 -0.421583 8 7 0 -3.658772 3.572138 0.623492 9 7 0 8.633146 0.990319 -1.670483 10 6 0 -1.514148 -0.222368 -0.134584 11 6 0 -0.878717 -1.580855 0.288823 12 6 0 -1.367181 0.817517 1.004026 13 6 0 -2.998761 -0.433023 -0.467690 14 6 0 -0.818948 -2.561857 -0.886557 15 6 0 0.489499 -1.408401 0.897819 16 6 0 -3.943044 -0.806085 0.487342 17 6 0 -3.470910 -0.247496 -1.767019 18 6 0 2.659024 -0.984271 1.074837 19 6 0 -5.286138 -0.988401 0.208162 20 6 0 -4.810068 -0.419802 -2.100276 21 6 0 -3.203794 2.529750 1.300510 22 6 0 2.417585 -1.300383 2.383235 23 6 0 -5.695396 -0.787351 -1.100652 24 6 0 3.954073 -0.573985 0.498436 25 6 0 -2.799263 3.644585 -0.421975 26 6 0 5.152263 -0.726588 1.207336 27 6 0 3.990500 -0.017007 -0.785789 28 6 0 6.357692 -0.323889 0.655573 29 6 0 5.190532 0.387193 -1.349123 30 6 0 6.379747 0.236125 -0.627250 31 6 0 7.625944 0.652943 -1.204322 32 1 0 -1.530208 -1.997640 1.061679 33 1 0 -0.313030 1.081604 1.107521 34 1 0 -1.735202 0.429378 1.952614 35 1 0 -0.160320 -2.178868 -1.666820 36 1 0 -1.815101 -2.714644 -1.308494 37 1 0 -0.436395 -3.527074 -0.546691 38 1 0 -1.012703 1.183290 -1.366096 39 1 0 -2.758102 0.033319 -2.532450 40 1 0 -5.983043 -1.274858 0.985300 41 1 0 -5.163971 -0.273347 -3.113411 42 1 0 -3.613152 2.120627 2.212731 43 1 0 3.102502 -1.307207 3.218097 44 1 0 -2.866886 4.390557 -1.200590 45 1 0 5.152778 -1.174228 2.194878 46 1 0 3.064212 0.097143 -1.336105 47 1 0 7.280701 -0.446835 1.210471 48 1 0 5.210187 0.820102 -2.342804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599894 4.266376 6.292659 0.000000 5 N 5.073733 3.506618 6.083428 2.957297 0.000000 6 N 2.560114 5.326237 8.705737 3.094912 4.810882 7 N 5.960638 4.643318 6.400542 2.824593 1.353463 8 N 7.159234 4.713931 5.975932 4.773200 2.188179 9 N 9.348038 12.813867 15.748208 9.486644 11.058639 10 C 3.851065 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372483 2.392313 3.829917 12 C 3.663061 2.940653 6.368664 2.407092 1.449619 13 C 5.014799 2.369919 4.133588 2.419612 2.855134 14 C 3.920871 4.115316 6.398702 2.823902 5.019498 15 C 1.745048 4.151706 7.838998 3.014546 4.311850 16 C 5.234242 1.352251 3.588345 3.734385 3.369541 17 C 6.251304 3.613608 3.610504 2.745975 3.613073 18 C 2.534346 6.247144 9.962934 4.362998 5.656118 19 C 6.542572 2.333216 2.343797 4.864673 4.395157 20 C 7.400019 4.108183 2.353820 4.133915 4.586350 21 C 5.942868 3.576955 5.813191 4.189435 1.340487 22 C 1.715562 6.006584 10.146960 5.111240 5.867914 23 C 7.497684 3.587469 1.341101 4.989527 4.889828 24 C 3.981616 7.622064 11.115764 5.148909 6.606784 25 C 7.097825 5.188748 6.301252 4.032979 2.089253 26 C 4.705642 8.724182 12.422786 6.530646 7.789070 27 C 4.968936 8.020892 11.039545 4.835877 6.609364 28 C 6.079628 9.992363 13.521551 7.446486 8.794839 29 C 6.287198 9.382034 12.256412 6.007832 7.765105 30 C 6.759445 10.288413 13.446882 7.222844 8.784893 31 C 8.190483 11.681283 14.707466 8.451264 10.023125 32 H 2.775282 2.360253 6.080105 3.304466 4.075737 33 H 3.334527 3.904171 7.419210 2.568646 2.075250 34 H 3.346044 2.317234 6.386494 3.352831 2.059631 35 H 4.387963 4.966479 6.945138 2.534412 5.202441 36 H 4.787586 3.924951 5.467795 3.116332 5.151491 37 H 3.827544 4.629328 7.092705 3.850254 5.928581 38 H 5.212919 4.584276 6.350721 0.972466 2.488875 39 H 6.458440 4.491683 4.493320 2.328601 3.847701 40 H 6.948987 2.570443 2.608375 5.836208 5.085347 41 H 8.352837 5.191097 2.597624 4.752809 5.391982 42 H 5.822942 3.152816 5.825040 4.845585 2.128035 43 H 2.452448 6.815658 11.105686 6.150804 6.683404 44 H 8.043878 6.190806 6.756457 4.633735 3.130106 45 H 4.439305 8.714750 12.667094 7.041141 8.081558 46 H 4.898184 7.387379 10.111353 3.882183 5.891530 47 H 6.780267 10.858746 14.518104 8.493273 9.731326 48 H 7.108245 9.845515 12.366824 6.148310 8.026217 6 7 8 9 10 6 N 0.000000 7 N 5.130254 0.000000 8 N 6.979977 2.254793 0.000000 9 N 7.612547 10.697909 12.767904 0.000000 10 C 3.203379 2.980931 4.424067 10.334272 0.000000 11 C 2.491426 4.471350 5.864644 10.046161 1.558375 12 C 3.551067 2.430197 3.603350 10.353232 1.548997 13 C 4.652164 3.361878 4.203285 11.780233 1.536037 14 C 3.034524 5.407034 6.926091 10.127911 2.553815 15 C 1.297424 4.929542 6.487617 8.869556 2.546985 16 C 5.509462 4.205412 4.389554 12.885800 2.574307 17 C 5.475736 3.644359 4.509927 12.167568 2.548410 18 C 1.379284 6.027041 7.802507 6.864833 4.411185 19 C 6.842338 5.099618 4.859972 14.184186 3.864220 20 C 6.815249 4.634762 4.967895 13.523801 3.842658 21 C 6.049064 2.199935 1.323606 12.300805 3.533914 22 C 2.314160 6.502305 7.985003 7.766153 4.791665 23 C 7.380632 5.253429 5.111325 14.449635 4.328432 24 C 2.458210 6.738659 8.669567 5.389340 5.515957 25 C 6.440658 1.321884 1.355363 11.802707 4.085027 26 C 3.736020 7.974253 9.821113 4.831787 6.818799 27 C 2.841324 6.461756 8.566178 4.832345 5.546836 28 C 4.873827 8.820949 10.747540 3.509326 7.912049 29 C 4.223922 7.475503 9.609644 3.509791 6.841008 30 C 5.069627 8.599510 10.652005 2.595179 7.922532 31 C 6.470769 9.730485 11.798620 1.159993 9.244014 32 H 3.327948 4.961071 5.978730 10.940127 2.140769 33 H 2.963645 2.720367 4.198933 9.368015 2.164683 34 H 3.990786 3.305020 3.917094 10.997460 2.197734 35 H 2.808369 5.334552 7.110469 9.347129 2.829927 36 H 4.068582 5.512336 6.830470 11.091603 2.771295 37 H 3.275028 6.411623 7.883645 10.194426 3.500352 38 H 3.769350 1.992637 4.082491 9.652580 1.934928 39 H 5.246923 3.540008 4.826429 11.463829 2.713404 40 H 7.577858 5.922441 5.387625 15.027215 4.725770 41 H 7.554729 5.218255 5.569364 13.929800 4.711392 42 H 6.374993 3.227743 2.152822 12.896851 3.924962 43 H 3.356717 7.350424 8.732400 7.730774 5.807822 44 H 7.161888 2.101101 2.150388 12.001382 4.923956 45 H 4.091003 8.430873 10.131173 5.633759 7.126032 46 H 2.472411 5.646670 7.817552 5.650009 4.744167 47 H 5.836493 9.801989 11.669137 3.492050 8.899940 48 H 4.856340 7.560003 9.748387 3.492512 7.153996 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166983 3.088384 1.393891 3.838008 4.492073 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672783 4.411551 5.890144 4.293266 2.217670 19 C 4.447794 4.387820 2.448942 4.861066 5.831811 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829758 2.528396 3.456384 6.032844 5.414019 22 C 3.915461 4.551063 6.181981 4.770535 2.436318 23 C 5.075499 5.073333 2.792495 5.193693 6.529358 24 C 4.941009 5.523373 7.021051 5.352715 3.585949 25 C 5.612393 3.475148 4.082741 6.531264 6.171749 26 C 6.160045 6.702892 8.326529 6.588472 4.722503 27 C 5.225866 5.710045 7.008853 5.442169 4.126442 28 C 7.353916 7.816514 9.424269 7.674036 5.972482 29 C 6.587249 6.980407 8.277330 6.710045 5.511135 30 C 7.538295 7.938134 9.403703 7.727687 6.302803 31 C 8.919002 9.261760 10.705434 9.041688 7.719909 32 H 1.093369 2.820463 2.635079 2.149384 2.110277 33 H 2.842351 1.091645 3.462447 4.184149 2.624529 34 H 2.746417 1.088995 2.863248 4.224677 3.072347 35 H 2.167545 4.191450 3.541558 1.090542 2.755586 36 H 2.171109 4.245532 2.704404 1.092563 3.447502 37 H 2.163677 4.706013 4.018098 1.092474 2.726291 38 H 3.224470 2.424237 2.713674 3.780691 3.754835 39 H 3.754628 3.880244 2.130405 3.633761 4.938848 40 H 5.160704 5.067994 3.424296 5.641639 6.474510 41 H 5.625671 5.706039 3.422494 5.392159 7.024246 42 H 4.987938 2.864166 3.752767 6.272066 5.569091 43 H 4.950316 5.421682 7.181548 5.813785 3.495957 44 H 6.467528 4.458257 4.880722 7.254565 7.021150 45 H 6.338558 6.920625 8.607337 6.861652 4.845965 46 H 4.582876 5.062845 6.147752 4.727717 3.726423 47 H 8.289242 8.742258 10.415554 8.629899 6.866061 48 H 7.054417 7.379908 8.513119 7.064614 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796696 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512197 4.146587 6.838998 4.231639 4.779678 22 C 6.655550 7.280629 1.367524 8.010970 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900535 7.769765 1.475712 9.254053 9.142606 25 C 4.684395 4.172356 7.311611 5.295865 4.835212 26 C 9.124107 9.134300 2.510020 10.489381 10.501546 27 C 8.073700 7.529182 2.484021 9.380168 8.907307 28 C 10.313388 10.123053 3.780481 11.671355 11.503163 29 C 9.392482 8.694714 3.763646 10.680731 10.061186 30 C 10.434967 9.928162 4.269690 11.759688 11.305397 31 C 11.782699 11.147538 5.704852 13.092403 12.514309 32 H 2.751626 3.851085 4.310075 3.981717 4.821308 33 H 4.138236 4.472326 3.619670 5.461280 5.724294 34 H 2.923689 4.160110 4.698735 4.202661 5.157696 35 H 4.564422 3.834090 4.110042 5.586303 4.990226 36 H 3.375762 3.006455 5.356514 4.162723 3.855263 37 H 4.557367 4.631751 4.321668 5.525819 5.585498 38 H 3.997467 2.872398 4.913050 5.045471 4.186753 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413420 4.633211 7.090514 4.059955 5.146690 43 H 7.572837 8.317699 2.212357 8.917995 9.575038 44 H 5.568870 4.711393 8.037538 6.063872 5.265448 45 H 9.262030 9.535380 2.740326 10.627914 10.875469 46 H 7.296740 6.558375 2.673252 8.561046 7.928144 47 H 11.252753 11.158061 4.654797 12.618375 12.535888 48 H 9.717811 8.765429 4.630817 10.952212 10.099588 21 22 23 24 25 21 C 0.000000 22 C 6.887823 0.000000 23 C 4.793414 8.844271 0.000000 24 C 7.842930 2.537896 9.783396 0.000000 25 C 2.091282 7.716050 5.337625 8.015675 0.000000 26 C 8.968618 3.031574 11.090636 1.400532 9.218925 27 C 7.911794 3.763486 9.721581 1.400280 7.722726 28 C 9.999060 4.411666 12.189177 2.421699 10.037914 29 C 9.059569 4.946477 10.951927 2.422017 8.677962 30 C 10.040977 5.207936 12.127683 2.794162 9.793567 31 C 11.272969 6.619143 13.399377 4.229347 10.874141 32 H 4.832720 4.221108 4.846572 5.693976 5.970463 33 H 3.238964 3.841558 6.110555 4.617372 3.884532 34 H 2.644534 4.519198 5.146455 5.957283 4.136237 35 H 6.343411 4.880602 5.735323 4.918557 6.513545 36 H 6.019887 5.791772 4.337551 6.413328 6.495713 37 H 6.910554 4.657018 5.955674 5.393442 7.551913 38 H 3.704675 5.656235 5.087386 5.588681 3.184514 39 H 4.595911 7.261574 3.369160 7.389748 4.182947 40 H 4.722142 8.516186 2.161388 9.973692 6.026425 41 H 5.584115 9.420611 2.144251 9.811958 5.309036 42 H 1.080325 6.935573 4.875508 8.213564 3.150641 43 H 7.626843 1.079885 9.814522 2.942677 8.520634 44 H 3.135540 8.553141 5.900947 8.605744 1.080410 45 H 9.184315 2.744571 11.344297 2.162199 9.659392 46 H 7.221995 4.025505 8.807298 2.146580 6.913777 47 H 10.899211 5.074822 13.184701 3.404353 11.000467 48 H 9.326934 5.884770 11.093177 3.404988 8.707386 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149330 8.073743 7.527797 8.391041 33 H 5.757512 4.828244 6.832144 6.066835 6.965452 34 H 7.023452 6.362529 8.230714 7.672616 8.517361 35 H 6.212361 4.762264 7.163723 5.942829 7.048785 36 H 7.669806 6.423042 8.738867 7.661719 8.736513 37 H 6.492490 5.654655 7.606934 6.901281 7.786394 38 H 6.948165 5.177790 7.789830 6.254133 7.489415 39 H 8.782787 6.971154 9.663787 8.044021 9.336552 40 H 11.151006 10.207375 12.381712 11.535194 12.558740 41 H 11.193702 9.449225 12.122561 10.524483 11.819389 42 H 9.270920 8.448439 10.383551 9.653830 10.558166 43 H 2.929471 4.299332 4.257900 5.300034 5.282888 44 H 9.812748 8.162256 10.524456 8.998386 10.153238 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279836 3.311399 0.000000 34 H 9.881664 2.593492 1.778245 0.000000 35 H 8.298131 3.058454 4.283803 4.731121 0.000000 36 H 10.024212 2.492585 4.743927 4.530572 1.775881 37 H 9.105291 2.474359 4.898117 4.856638 1.774419 38 H 8.656424 4.034875 2.572677 3.479113 3.481537 39 H 10.486958 4.307004 4.508511 4.617249 3.520165 40 H 13.918168 4.511761 6.141409 4.678063 6.461817 41 H 12.964743 5.797309 6.571437 6.157506 5.546184 42 H 11.838397 4.756437 3.632061 2.540606 6.742301 43 H 6.622803 5.156436 4.671916 5.293444 5.938704 44 H 11.138638 6.907504 4.774801 5.187903 7.120408 45 H 4.583631 6.828210 6.012169 7.076335 6.644624 46 H 4.597356 5.589828 4.283250 5.827557 3.960708 47 H 2.675805 8.947584 7.746707 9.088731 8.163795 48 H 2.675812 8.059968 6.517595 8.175678 6.188143 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815712 0.000000 39 H 3.152558 4.691477 2.393582 0.000000 40 H 4.970535 6.179384 6.022942 4.948347 0.000000 41 H 4.520242 6.286872 4.733700 2.493945 4.298062 42 H 6.245947 7.042920 4.522050 5.254018 4.318829 43 H 6.830353 5.623631 6.644721 8.319404 9.355937 44 H 7.183438 8.308053 3.708361 4.557544 6.825355 45 H 7.949707 6.655144 7.500106 9.294506 11.201773 46 H 5.631572 5.100232 4.219224 5.944296 9.440557 47 H 9.706789 8.492883 8.836095 10.724625 13.291472 48 H 7.932143 7.349002 6.309534 8.009283 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041848 0.000000 43 H 10.463815 7.606629 0.000000 44 H 5.539628 4.166563 9.360710 0.000000 45 H 11.637217 9.364717 2.295276 10.334943 0.000000 46 H 8.426094 7.827893 4.765965 7.323229 4.294920 47 H 13.175580 11.237100 4.714674 11.497265 2.454835 48 H 10.460048 10.014768 6.315964 8.904600 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292426324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871257296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3028 1924. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000496 -0.000003486 -0.000002338 2 9 0.000000399 -0.000002244 -0.000000315 3 9 -0.000000327 0.000002015 0.000000474 4 8 -0.000000345 0.000001675 0.000000683 5 7 0.000000001 -0.000000857 0.000003132 6 7 -0.000000008 -0.000000451 -0.000001454 7 7 -0.000000191 0.000000387 0.000003882 8 7 0.000000472 -0.000000795 0.000005803 9 7 -0.000000601 0.000001857 -0.000000431 10 6 0.000000012 0.000000105 0.000000198 11 6 -0.000000009 -0.000000321 -0.000001814 12 6 0.000000347 -0.000001389 0.000001474 13 6 -0.000000102 0.000000717 0.000000135 14 6 -0.000000261 0.000001134 -0.000003115 15 6 0.000000286 -0.000001225 -0.000001891 16 6 0.000000158 -0.000000548 0.000000011 17 6 -0.000000381 0.000002422 0.000000622 18 6 0.000000224 -0.000001463 -0.000001823 19 6 -0.000000069 -0.000000129 -0.000000056 20 6 -0.000000495 0.000002828 0.000000697 21 6 0.000000437 -0.000001518 0.000004360 22 6 0.000000560 -0.000003265 -0.000002157 23 6 -0.000000244 0.000001582 0.000000395 24 6 0.000000167 -0.000000849 -0.000001556 25 6 0.000000095 0.000000566 0.000005599 26 6 0.000000209 -0.000001677 -0.000002115 27 6 -0.000000192 0.000000838 -0.000000808 28 6 -0.000000012 -0.000001128 -0.000001587 29 6 -0.000000430 0.000001519 -0.000000572 30 6 -0.000000318 0.000000584 -0.000000974 31 6 0.000000385 0.000001541 -0.000001069 32 1 0.000000180 -0.000001403 -0.000002115 33 1 0.000000322 -0.000001462 0.000001634 34 1 0.000000422 -0.000002550 0.000001084 35 1 -0.000000441 0.000002172 -0.000002692 36 1 -0.000000376 0.000001728 -0.000003053 37 1 -0.000000200 0.000000691 -0.000004456 38 1 -0.000000274 0.000001840 0.000001876 39 1 -0.000000566 0.000003345 0.000000777 40 1 0.000000213 -0.000001148 -0.000000180 41 1 -0.000000704 0.000004202 0.000000951 42 1 0.000000567 -0.000002802 0.000003756 43 1 0.000000715 -0.000004347 -0.000002318 44 1 -0.000000185 0.000001620 0.000006550 45 1 0.000000487 -0.000003031 -0.000002563 46 1 -0.000000283 0.000001593 -0.000000474 47 1 0.000000328 -0.000001768 -0.000002120 48 1 -0.000000467 0.000002896 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000122 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= -6.82D-12 DEPred=-2.38D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00168 0.00301 0.00366 0.00510 0.00682 Eigenvalues --- 0.00774 0.00929 0.01174 0.01483 0.01520 Eigenvalues --- 0.01741 0.01868 0.01974 0.02099 0.02101 Eigenvalues --- 0.02146 0.02161 0.02172 0.02198 0.02207 Eigenvalues --- 0.02213 0.02217 0.02229 0.02249 0.02258 Eigenvalues --- 0.02269 0.02279 0.02287 0.02318 0.02470 Eigenvalues --- 0.02511 0.02707 0.03150 0.03692 0.03987 Eigenvalues --- 0.04974 0.05178 0.05271 0.05555 0.05613 Eigenvalues --- 0.05697 0.06029 0.06502 0.06580 0.06897 Eigenvalues --- 0.07696 0.08322 0.08543 0.09290 0.12200 Eigenvalues --- 0.14540 0.15219 0.15572 0.15908 0.15990 Eigenvalues --- 0.15995 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16035 0.16109 0.16146 0.16427 0.17126 Eigenvalues --- 0.17739 0.19503 0.20081 0.21995 0.22149 Eigenvalues --- 0.22842 0.23001 0.23319 0.23950 0.24152 Eigenvalues --- 0.24324 0.24768 0.24820 0.25024 0.25222 Eigenvalues --- 0.25578 0.25844 0.26202 0.26825 0.27312 Eigenvalues --- 0.28584 0.29267 0.29731 0.30546 0.32001 Eigenvalues --- 0.32464 0.32772 0.33562 0.34507 0.34527 Eigenvalues --- 0.34594 0.34628 0.34683 0.34955 0.35045 Eigenvalues --- 0.35423 0.35490 0.35541 0.35578 0.35655 Eigenvalues --- 0.35740 0.35816 0.36016 0.36065 0.36220 Eigenvalues --- 0.36370 0.40557 0.41378 0.42048 0.42604 Eigenvalues --- 0.43017 0.43471 0.44300 0.45750 0.46185 Eigenvalues --- 0.46624 0.46841 0.47540 0.47600 0.47872 Eigenvalues --- 0.47958 0.49146 0.49884 0.50328 0.52037 Eigenvalues --- 0.52449 0.53543 0.55193 0.56431 0.61100 Eigenvalues --- 0.63895 0.65265 1.29086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.00713440D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18554 0.81446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.502691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701301 2.596195 2 9 0 -3.549699 -0.999833 1.766518 3 9 0 -6.991850 -0.956860 -1.399012 4 8 0 -0.814827 0.236509 -1.265627 5 7 0 -2.119203 2.019122 0.700717 6 7 0 1.555776 -1.052689 0.249862 7 7 0 -1.848936 2.725781 -0.421536 8 7 0 -3.658805 3.572118 0.623537 9 7 0 8.633159 0.990270 -1.670510 10 6 0 -1.514149 -0.222359 -0.134576 11 6 0 -0.878712 -1.580848 0.288816 12 6 0 -1.367193 0.817512 1.004048 13 6 0 -2.998759 -0.433016 -0.467693 14 6 0 -0.818940 -2.561838 -0.886573 15 6 0 0.489503 -1.408395 0.897814 16 6 0 -3.943046 -0.806093 0.487329 17 6 0 -3.470902 -0.247474 -1.767022 18 6 0 2.659027 -0.984264 1.074835 19 6 0 -5.286138 -0.988409 0.208139 20 6 0 -4.810057 -0.419778 -2.100289 21 6 0 -3.203822 2.529725 1.300544 22 6 0 2.417585 -1.300363 2.383234 23 6 0 -5.695389 -0.787342 -1.100674 24 6 0 3.954078 -0.573988 0.498430 25 6 0 -2.799288 3.644589 -0.421922 26 6 0 5.152258 -0.726502 1.207369 27 6 0 3.990520 -0.017109 -0.785838 28 6 0 6.357688 -0.323815 0.655600 29 6 0 5.190554 0.387078 -1.349177 30 6 0 6.379757 0.236098 -0.627267 31 6 0 7.625956 0.652903 -1.204345 32 1 0 -1.530202 -1.997643 1.061668 33 1 0 -0.313044 1.081605 1.107551 34 1 0 -1.735215 0.429358 1.952629 35 1 0 -0.160313 -2.178839 -1.666832 36 1 0 -1.815092 -2.714624 -1.308512 37 1 0 -0.436384 -3.527057 -0.546717 38 1 0 -1.012704 1.183318 -1.366068 39 1 0 -2.758090 0.033354 -2.532446 40 1 0 -5.983046 -1.274878 0.985269 41 1 0 -5.163954 -0.273310 -3.113424 42 1 0 -3.613183 2.120585 2.212755 43 1 0 3.102497 -1.307184 3.218099 44 1 0 -2.866912 4.390571 -1.200527 45 1 0 5.152764 -1.174059 2.194948 46 1 0 3.064241 0.096974 -1.336183 47 1 0 7.280688 -0.446691 1.210529 48 1 0 5.210219 0.819908 -2.342892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755364 4.676626 0.000000 4 O 4.599879 4.266377 6.292657 0.000000 5 N 5.073709 3.506614 6.083422 2.957298 0.000000 6 N 2.560114 5.326248 8.705739 3.094915 4.810901 7 N 5.960614 4.643316 6.400536 2.824596 1.353464 8 N 7.159211 4.713921 5.975913 4.773200 2.188179 9 N 9.348041 12.813888 15.748205 9.486650 11.058686 10 C 3.851054 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372486 2.392313 3.829917 12 C 3.663039 2.940653 6.368662 2.407092 1.449619 13 C 5.014794 2.369919 4.133587 2.419611 2.855133 14 C 3.920881 4.115313 6.398700 2.823906 5.019499 15 C 1.745048 4.151713 7.839001 3.014542 4.311851 16 C 5.234243 1.352251 3.588345 3.734384 3.369538 17 C 6.251299 3.613608 3.610504 2.745973 3.613071 18 C 2.534346 6.247156 9.962937 4.362993 5.656127 19 C 6.542576 2.333216 2.343797 4.864672 4.395152 20 C 7.400018 4.108183 2.353820 4.133913 4.586346 21 C 5.942845 3.576946 5.813177 4.189435 1.340487 22 C 1.715562 6.006591 10.146962 5.111228 5.867903 23 C 7.497687 3.587469 1.341101 4.989526 4.889823 24 C 3.981618 7.622078 11.115765 5.148909 6.606806 25 C 7.097800 5.188743 6.301239 4.032980 2.089253 26 C 4.705642 8.724186 12.422788 6.530636 7.789049 27 C 4.968940 8.020921 11.039546 4.835895 6.609448 28 C 6.079628 9.992370 13.521551 7.446479 8.794832 29 C 6.287202 9.382063 12.256411 6.007849 7.765190 30 C 6.759448 10.288432 13.446881 7.222849 8.784932 31 C 8.190486 11.681303 14.707464 8.451270 10.023170 32 H 2.775284 2.360256 6.080113 3.304466 4.075734 33 H 3.334500 3.904172 7.419208 2.568646 2.075250 34 H 3.346023 2.317235 6.386495 3.352831 2.059631 35 H 4.387971 4.966476 6.945133 2.534416 5.202444 36 H 4.787594 3.924944 5.467792 3.116337 5.151489 37 H 3.827563 4.629325 7.092705 3.850257 5.928581 38 H 5.212900 4.584276 6.350719 0.972466 2.488877 39 H 6.458432 4.491683 4.493319 2.328599 3.847700 40 H 6.948994 2.570443 2.608375 5.836207 5.085341 41 H 8.352835 5.191097 2.597624 4.752807 5.391979 42 H 5.822922 3.152804 5.825025 4.845584 2.128035 43 H 2.452446 6.815664 11.105688 6.150790 6.683388 44 H 8.043854 6.190801 6.756444 4.633737 3.130106 45 H 4.439304 8.714745 12.667099 7.041124 8.081500 46 H 4.898190 7.387419 10.111355 3.882219 5.891664 47 H 6.780266 10.858747 14.518104 8.493261 9.731295 48 H 7.108250 9.845551 12.366823 6.148336 8.026338 6 7 8 9 10 6 N 0.000000 7 N 5.130271 0.000000 8 N 6.979995 2.254793 0.000000 9 N 7.612546 10.697956 12.767967 0.000000 10 C 3.203386 2.980932 4.424064 10.334284 0.000000 11 C 2.491426 4.471352 5.864641 10.046159 1.558375 12 C 3.551084 2.430196 3.603349 10.353268 1.548997 13 C 4.652168 3.361877 4.203277 11.780239 1.536037 14 C 3.034517 5.407038 6.926087 10.127892 2.553816 15 C 1.297424 4.929542 6.487618 8.869556 2.546984 16 C 5.509469 4.205410 4.389542 12.885811 2.574307 17 C 5.475736 3.644358 4.509918 12.167564 2.548410 18 C 1.379284 6.027047 7.802518 6.864834 4.411187 19 C 6.842344 5.099613 4.859956 14.184193 3.864220 20 C 6.815249 4.634759 4.967882 13.523794 3.842657 21 C 6.049082 2.199935 1.323606 12.300862 3.533912 22 C 2.314159 6.502290 7.984993 7.766158 4.791658 23 C 7.380634 5.253424 5.111309 14.449634 4.328432 24 C 2.458210 6.738678 8.669593 5.389341 5.515963 25 C 6.440675 1.321884 1.355363 11.802764 4.085026 26 C 3.736027 7.974228 9.821091 4.831787 6.818794 27 C 2.841316 6.461843 8.566275 4.832345 5.546859 28 C 4.873832 8.820937 10.747533 3.509327 7.912047 29 C 4.223915 7.475591 9.609747 3.509790 6.841031 30 C 5.069627 8.599549 10.652055 2.595179 7.922542 31 C 6.470769 9.730529 11.798678 1.159993 9.244025 32 H 3.327947 4.961070 5.978725 10.940125 2.140769 33 H 2.963668 2.720365 4.198934 9.368058 2.164683 34 H 3.990802 3.305020 3.917094 10.997497 2.197734 35 H 2.808361 5.334558 7.110468 9.347107 2.829928 36 H 4.068576 5.512339 6.830463 11.091584 2.771295 37 H 3.275017 6.411627 7.883640 10.194398 3.500352 38 H 3.769356 1.992641 4.082493 9.652597 1.934928 39 H 5.246920 3.540009 4.826424 11.463821 2.713403 40 H 7.577865 5.922436 5.387608 15.027226 4.725770 41 H 7.554727 5.218252 5.569351 13.929788 4.711392 42 H 6.375011 3.227743 2.152822 12.896910 3.924959 43 H 3.356717 7.350405 8.732385 7.730784 5.807814 44 H 7.161904 2.101101 2.150388 12.001440 4.923956 45 H 4.091016 8.430810 10.131105 5.633758 7.126019 46 H 2.472394 5.646815 7.817703 5.650009 4.744206 47 H 5.836500 9.801952 11.669100 3.492052 8.899932 48 H 4.856331 7.560134 9.748536 3.492512 7.154027 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526742 2.528210 0.000000 14 C 1.532140 3.910887 3.075541 0.000000 15 C 1.507525 2.900563 3.870910 2.495294 0.000000 16 C 3.166985 3.088384 1.393891 3.838005 4.492077 17 C 3.567044 3.638490 1.394848 3.628274 4.912626 18 C 3.672784 4.411560 5.890145 4.293264 2.217670 19 C 4.447797 4.387819 2.448942 4.861063 5.831815 20 C 4.744616 4.798032 2.438513 4.689407 6.168575 21 C 4.829755 2.528396 3.456377 6.032839 5.414021 22 C 3.915461 4.551054 6.181978 4.770540 2.436318 23 C 5.075501 5.073332 2.792495 5.193691 6.529361 24 C 4.941009 5.523391 7.021055 5.352708 3.585949 25 C 5.612393 3.475147 4.082737 6.531264 6.171750 26 C 6.160053 6.702877 8.326526 6.588494 4.722509 27 C 5.225857 5.710112 7.008867 5.442122 4.126437 28 C 7.353921 7.816510 9.424267 7.674049 5.972485 29 C 6.587241 6.980472 8.277343 6.710002 5.511132 30 C 7.538294 7.938165 9.403709 7.727673 6.302803 31 C 8.919000 9.261794 10.705440 9.041671 7.719909 32 H 1.093369 2.820459 2.635083 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184153 2.624532 34 H 2.746416 1.088995 2.863249 4.224676 3.072350 35 H 2.167545 4.191453 3.541555 1.090542 2.755586 36 H 2.171109 4.245531 2.704400 1.092563 3.447502 37 H 2.163677 4.706013 4.018097 1.092474 2.726292 38 H 3.224470 2.424237 2.713674 3.780694 3.754832 39 H 3.754628 3.880243 2.130405 3.633761 4.938844 40 H 5.160706 5.067993 3.424296 5.641636 6.474517 41 H 5.625673 5.706037 3.422494 5.392158 7.024245 42 H 4.987934 2.864166 3.752759 6.272059 5.569093 43 H 4.950315 5.421669 7.181543 5.813791 3.495956 44 H 6.467528 4.458256 4.880719 7.254567 7.021150 45 H 6.338575 6.920581 8.607330 6.861702 4.845976 46 H 4.582859 5.062951 6.147775 4.727635 3.726414 47 H 8.289251 8.742236 10.415549 8.629928 6.866066 48 H 7.054403 7.379997 8.513137 7.064547 6.144321 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630557 6.796693 0.000000 19 C 1.383865 2.783044 7.992299 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512187 4.146580 6.839010 4.231626 4.779668 22 C 6.655553 7.280623 1.367524 8.010974 8.550802 23 C 2.364912 2.384077 8.635271 1.385968 1.384972 24 C 7.900543 7.769763 1.475712 9.254060 9.142603 25 C 4.684388 4.172351 7.311619 5.295854 4.835203 26 C 9.124108 9.134295 2.510021 10.489384 10.501543 27 C 8.073718 7.529183 2.484021 9.380181 8.907305 28 C 10.313391 10.123048 3.780482 11.671358 11.503159 29 C 9.392500 8.694714 3.763647 10.680743 10.061183 30 C 10.434978 9.928160 4.269691 11.759695 11.305393 31 C 11.782710 11.147535 5.704854 13.092410 12.514303 32 H 2.751631 3.851090 4.310076 3.981724 4.821315 33 H 4.138236 4.472324 3.619681 5.461279 5.724292 34 H 2.923691 4.160110 4.698746 4.202662 5.157697 35 H 4.564418 3.834085 4.110040 5.586298 4.990221 36 H 3.375755 3.006454 5.356513 4.162717 3.855262 37 H 4.557365 4.631750 4.321666 5.525818 5.585498 38 H 3.997467 2.872397 4.913046 5.045470 4.186752 39 H 3.350796 1.082977 6.587350 3.865984 2.145380 40 H 2.151582 3.865429 8.647423 1.082440 3.409952 41 H 3.839257 2.163306 8.902023 3.399864 1.083115 42 H 3.413408 4.633203 7.090527 4.059939 5.146679 43 H 7.572839 8.317692 2.212358 8.917998 9.575034 44 H 5.568864 4.711388 8.037544 6.063862 5.265439 45 H 9.262027 9.535375 2.740329 10.627915 10.875469 46 H 7.296767 6.558381 2.673253 8.561065 7.928144 47 H 11.252751 11.158055 4.654798 12.618375 12.535883 48 H 9.717834 8.765431 4.630818 10.952228 10.099585 21 22 23 24 25 21 C 0.000000 22 C 6.887815 0.000000 23 C 4.793401 8.844273 0.000000 24 C 7.842956 2.537897 9.783398 0.000000 25 C 2.091282 7.716036 5.337614 8.015697 0.000000 26 C 8.968599 3.031570 11.090636 1.400532 9.218899 27 C 7.911884 3.763494 9.721585 1.400280 7.722821 28 C 9.999056 4.411664 12.189177 2.421699 10.037903 29 C 9.059663 4.946484 10.951930 2.422017 8.678061 30 C 10.041024 5.207940 12.127684 2.794163 9.793613 31 C 11.273022 6.619147 13.399377 4.229348 10.874193 32 H 4.832714 4.221108 4.846580 5.693976 5.970461 33 H 3.238965 3.841545 6.110554 4.617396 3.884532 34 H 2.644535 4.519192 5.146456 5.957303 4.136237 35 H 6.343409 4.880606 5.735318 4.918549 6.513548 36 H 6.019879 5.791777 4.337548 6.413321 6.495712 37 H 6.910549 4.657029 5.955673 5.393432 7.551913 38 H 3.704676 5.656219 5.087384 5.588685 3.184517 39 H 4.595906 7.261565 3.369160 7.389742 4.182945 40 H 4.722128 8.516194 2.161388 9.973701 6.026414 41 H 5.584106 9.420606 2.144251 9.811953 5.309027 42 H 1.080325 6.935569 4.875494 8.213592 3.150641 43 H 7.626831 1.079885 9.814523 2.942681 8.520615 44 H 3.135540 8.553126 5.900936 8.605765 1.080410 45 H 9.184253 2.744561 11.344299 2.162200 9.659323 46 H 7.222134 4.025516 8.807305 2.146579 6.913929 47 H 10.899179 5.074817 13.184699 3.404354 11.000427 48 H 9.327067 5.884779 11.093181 3.404988 8.707534 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803844 6.149322 8.073748 7.527790 8.391040 33 H 5.757494 4.828328 6.832139 6.066915 6.965490 34 H 7.023440 6.362592 8.230713 7.672678 8.517393 35 H 6.212385 4.762210 7.163738 5.942778 7.048768 36 H 7.669828 6.422998 8.738881 7.661676 8.736498 37 H 6.492522 5.654590 7.606953 6.901219 7.786372 38 H 6.948147 5.177832 7.789818 6.254174 7.489428 39 H 8.782779 6.971150 9.663779 8.044016 9.336545 40 H 11.151011 10.207391 12.381718 11.535210 12.558751 41 H 11.193698 9.449217 12.122555 10.524472 11.819380 42 H 9.270904 8.448527 10.383550 9.653921 10.558214 43 H 2.929462 4.299348 4.257897 5.300049 5.282896 44 H 9.812720 8.162351 10.524442 8.998489 10.153283 45 H 1.084260 3.402121 2.131748 3.872906 3.385107 46 H 3.392283 1.083461 3.871828 2.146050 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797726 0.000000 33 H 8.279877 3.311396 0.000000 34 H 9.881699 2.593487 1.778245 0.000000 35 H 8.298111 3.058454 4.283809 4.731121 0.000000 36 H 10.024195 2.492585 4.743929 4.530568 1.775881 37 H 9.105266 2.474358 4.898120 4.856636 1.774419 38 H 8.656439 4.034875 2.572675 3.479113 3.481542 39 H 10.486950 4.307008 4.508509 4.617250 3.520161 40 H 13.918179 4.511768 6.141408 4.678064 6.461812 41 H 12.964732 5.797316 6.571435 6.157507 5.546179 42 H 11.838451 4.756429 3.632063 2.540607 6.742297 43 H 6.622812 5.156436 4.671900 5.293435 5.938709 44 H 11.138691 6.907503 4.774801 5.187903 7.120412 45 H 4.583630 6.828225 6.012114 7.076293 6.644676 46 H 4.597356 5.589814 4.283385 5.827654 3.960607 47 H 2.675806 8.947592 7.746680 9.088712 8.163825 48 H 2.675811 8.059957 6.517704 8.175762 6.188066 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980087 4.815715 0.000000 39 H 3.152561 4.691478 2.393581 0.000000 40 H 4.970528 6.179382 6.022941 4.948347 0.000000 41 H 4.520243 6.286873 4.733698 2.493945 4.298062 42 H 6.245935 7.042912 4.522050 5.254013 4.318813 43 H 6.830358 5.623643 6.644703 8.319393 9.355944 44 H 7.183438 8.308054 3.708364 4.557542 6.825344 45 H 7.949755 6.655216 7.500071 9.294500 11.201775 46 H 5.631496 5.100121 4.219303 5.944295 9.440579 47 H 9.706818 8.492925 8.836070 10.724616 13.291474 48 H 7.932078 7.348910 6.309598 8.009279 11.863978 41 42 43 44 45 41 H 0.000000 42 H 6.041838 0.000000 43 H 10.463809 7.606621 0.000000 44 H 5.539618 4.166563 9.360690 0.000000 45 H 11.637218 9.364659 2.295246 10.334871 0.000000 46 H 8.426085 7.828025 4.765985 7.323384 4.294920 47 H 13.175575 11.237073 4.714665 11.497220 2.454833 48 H 10.460035 10.014895 6.315983 8.904755 4.956934 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627177 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289847299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868678147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000548 -0.000003434 -0.000002331 2 9 0.000000399 -0.000002275 -0.000000292 3 9 -0.000000339 0.000002010 0.000000469 4 8 -0.000000178 0.000001709 0.000000803 5 7 0.000000010 -0.000000847 0.000003096 6 7 -0.000000084 -0.000000519 -0.000001538 7 7 -0.000000013 0.000000476 0.000004071 8 7 0.000000424 -0.000000793 0.000005774 9 7 -0.000000479 0.000001880 -0.000000509 10 6 -0.000000087 0.000000144 0.000000185 11 6 0.000000021 -0.000000442 -0.000001881 12 6 0.000000380 -0.000001336 0.000001498 13 6 -0.000000154 0.000000685 0.000000241 14 6 -0.000000287 0.000001197 -0.000003052 15 6 0.000000234 -0.000001126 -0.000001891 16 6 0.000000171 -0.000000543 -0.000000140 17 6 -0.000000376 0.000002460 0.000000639 18 6 0.000000227 -0.000001461 -0.000001757 19 6 -0.000000051 -0.000000161 -0.000000044 20 6 -0.000000505 0.000002847 0.000000688 21 6 0.000000410 -0.000001614 0.000004271 22 6 0.000000553 -0.000003258 -0.000002114 23 6 -0.000000250 0.000001541 0.000000443 24 6 0.000000186 -0.000000834 -0.000001549 25 6 0.000000041 0.000000544 0.000005519 26 6 0.000000240 -0.000001768 -0.000002081 27 6 -0.000000191 0.000000954 -0.000000807 28 6 0.000000095 -0.000001034 -0.000001879 29 6 -0.000000271 0.000001574 -0.000000495 30 6 -0.000000168 0.000000586 -0.000000981 31 6 -0.000000046 0.000001407 -0.000000865 32 1 0.000000171 -0.000001415 -0.000002141 33 1 0.000000292 -0.000001451 0.000001624 34 1 0.000000442 -0.000002515 0.000001053 35 1 -0.000000438 0.000002169 -0.000002715 36 1 -0.000000359 0.000001720 -0.000003050 37 1 -0.000000185 0.000000694 -0.000004460 38 1 -0.000000278 0.000001801 0.000001879 39 1 -0.000000650 0.000003341 0.000000776 40 1 0.000000212 -0.000001164 -0.000000184 41 1 -0.000000704 0.000004208 0.000000946 42 1 0.000000529 -0.000002849 0.000003738 43 1 0.000000740 -0.000004353 -0.000002340 44 1 -0.000000175 0.000001631 0.000006567 45 1 0.000000469 -0.000003124 -0.000002580 46 1 -0.000000317 0.000001648 -0.000000457 47 1 0.000000292 -0.000001846 -0.000002150 48 1 -0.000000502 0.000002937 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000055 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= 3.23D-11 DEPred=-4.50D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00310 0.00344 0.00496 0.00604 Eigenvalues --- 0.00774 0.00925 0.01200 0.01482 0.01530 Eigenvalues --- 0.01734 0.01859 0.01964 0.02100 0.02102 Eigenvalues --- 0.02145 0.02160 0.02174 0.02197 0.02205 Eigenvalues --- 0.02213 0.02217 0.02226 0.02250 0.02258 Eigenvalues --- 0.02268 0.02279 0.02288 0.02317 0.02479 Eigenvalues --- 0.02513 0.02711 0.03075 0.03748 0.03957 Eigenvalues --- 0.04946 0.05205 0.05243 0.05567 0.05612 Eigenvalues --- 0.05698 0.06041 0.06518 0.06584 0.06952 Eigenvalues --- 0.07685 0.08301 0.08483 0.09295 0.12178 Eigenvalues --- 0.14473 0.15103 0.15421 0.15913 0.15985 Eigenvalues --- 0.15992 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16029 0.16105 0.16153 0.16424 0.17154 Eigenvalues --- 0.17566 0.19482 0.20471 0.21962 0.22174 Eigenvalues --- 0.22802 0.23017 0.23242 0.23911 0.23995 Eigenvalues --- 0.24318 0.24707 0.24819 0.25017 0.25197 Eigenvalues --- 0.25423 0.25854 0.26174 0.26663 0.27426 Eigenvalues --- 0.28530 0.29462 0.29752 0.30355 0.31955 Eigenvalues --- 0.32594 0.32603 0.34019 0.34492 0.34526 Eigenvalues --- 0.34613 0.34624 0.34681 0.34957 0.35004 Eigenvalues --- 0.35417 0.35490 0.35538 0.35583 0.35654 Eigenvalues --- 0.35737 0.35794 0.36006 0.36056 0.36204 Eigenvalues --- 0.36502 0.40319 0.41385 0.41989 0.42600 Eigenvalues --- 0.42882 0.43473 0.44221 0.45643 0.46220 Eigenvalues --- 0.46568 0.46846 0.47487 0.47600 0.47864 Eigenvalues --- 0.47949 0.49126 0.49863 0.50341 0.51963 Eigenvalues --- 0.52431 0.53522 0.55209 0.56430 0.61124 Eigenvalues --- 0.63752 0.65615 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.80857537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67324 0.32676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 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0.00000 0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92114 -0.00000 0.00000 0.00001 0.00001 -0.92113 D31 1.25053 -0.00000 0.00000 0.00001 0.00001 1.25055 D32 -2.98700 -0.00000 0.00000 0.00001 0.00001 -2.98698 D33 -2.99195 0.00000 0.00000 0.00001 0.00002 -2.99193 D34 -0.82027 0.00000 0.00000 0.00001 0.00002 -0.82026 D35 1.22538 0.00000 0.00000 0.00001 0.00002 1.22540 D36 1.17488 0.00000 0.00000 0.00001 0.00001 1.17490 D37 -2.93663 0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89097 0.00000 0.00000 0.00001 0.00001 -0.89096 D39 1.23017 0.00000 -0.00000 0.00000 0.00000 1.23018 D40 -0.85397 0.00000 -0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 0.00000 -0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92638 0.00000 0.00002 0.00001 0.00003 -2.92635 D90 0.21684 0.00000 0.00002 0.00001 0.00003 0.21687 D91 0.22988 0.00000 0.00003 0.00001 0.00004 0.22992 D92 -2.91009 0.00000 0.00003 0.00001 0.00004 -2.91005 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02402 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12349 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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 0.000041 0.000004 NO Predicted change in Energy=-2.302136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763174 -1.701332 2.596183 2 9 0 -3.549686 -0.999797 1.766532 3 9 0 -6.991866 -0.956863 -1.398968 4 8 0 -0.814835 0.236484 -1.265656 5 7 0 -2.119182 2.019122 0.700684 6 7 0 1.555771 -1.052695 0.249857 7 7 0 -1.848945 2.725756 -0.421592 8 7 0 -3.658751 3.572153 0.623543 9 7 0 8.633152 0.990321 -1.670466 10 6 0 -1.514149 -0.222370 -0.134595 11 6 0 -0.878717 -1.580859 0.288803 12 6 0 -1.367174 0.817512 1.004017 13 6 0 -2.998763 -0.433022 -0.467695 14 6 0 -0.818945 -2.561853 -0.886583 15 6 0 0.489497 -1.408408 0.897805 16 6 0 -3.943044 -0.806077 0.487342 17 6 0 -3.470917 -0.247501 -1.767023 18 6 0 2.659020 -0.984275 1.074833 19 6 0 -5.286140 -0.988391 0.208168 20 6 0 -4.810076 -0.419806 -2.100275 21 6 0 -3.203763 2.529761 1.300549 22 6 0 2.417576 -1.300388 2.383229 23 6 0 -5.695402 -0.787347 -1.100645 24 6 0 3.954071 -0.573988 0.498436 25 6 0 -2.799276 3.644586 -0.421954 26 6 0 5.152253 -0.726543 1.207361 27 6 0 3.990509 -0.017056 -0.785808 28 6 0 6.357684 -0.323842 0.655602 29 6 0 5.190542 0.387145 -1.349138 30 6 0 6.379749 0.236124 -0.627241 31 6 0 7.625949 0.652944 -1.204309 32 1 0 -1.530210 -1.997649 1.061655 33 1 0 -0.313021 1.081599 1.107503 34 1 0 -1.735185 0.429369 1.952607 35 1 0 -0.160316 -2.178858 -1.666842 36 1 0 -1.815097 -2.714638 -1.308524 37 1 0 -0.436391 -3.527071 -0.546724 38 1 0 -1.012719 1.183290 -1.366111 39 1 0 -2.758111 0.033308 -2.532459 40 1 0 -5.983042 -1.274842 0.985310 41 1 0 -5.163982 -0.273355 -3.113409 42 1 0 -3.613097 2.120645 2.212783 43 1 0 3.102488 -1.307214 3.218095 44 1 0 -2.866916 4.390555 -1.200569 45 1 0 5.152762 -1.174144 2.194921 46 1 0 3.064228 0.097059 -1.336143 47 1 0 7.280686 -0.446750 1.210520 48 1 0 5.210206 0.820018 -2.342835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755347 4.676626 0.000000 4 O 4.599896 4.266376 6.292659 0.000000 5 N 5.073723 3.506601 6.083427 2.957299 0.000000 6 N 2.560114 5.326236 8.705740 3.094921 4.810882 7 N 5.960640 4.643291 6.400514 2.824589 1.353463 8 N 7.159215 4.713920 5.975968 4.773218 2.188179 9 N 9.348040 12.813862 15.748220 9.486654 11.058638 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107312 6.372482 2.392313 3.829917 12 C 3.663051 2.940646 6.368666 2.407091 1.449619 13 C 5.014791 2.369919 4.133588 2.419612 2.855133 14 C 3.920874 4.115335 6.398709 2.823898 5.019498 15 C 1.745048 4.151704 7.838995 3.014550 4.311847 16 C 5.234231 1.352251 3.588345 3.734385 3.369531 17 C 6.251297 3.613608 3.610504 2.745975 3.613080 18 C 2.534346 6.247137 9.962933 4.363005 5.656112 19 C 6.542560 2.333216 2.343797 4.864673 4.395148 20 C 7.400010 4.108183 2.353820 4.133915 4.586355 21 C 5.942844 3.576952 5.813231 4.189451 1.340487 22 C 1.715562 6.006570 10.146951 5.111245 5.867902 23 C 7.497673 3.587469 1.341101 4.989528 4.889826 24 C 3.981617 7.622057 11.115767 5.148918 6.606779 25 C 7.097819 5.188726 6.301246 4.032988 2.089253 26 C 4.705642 8.724167 12.422787 6.530649 7.789042 27 C 4.968938 8.020895 11.039554 4.835894 6.609388 28 C 6.079628 9.992350 13.521555 7.446491 8.794815 29 C 6.287200 9.382036 12.256423 6.007847 7.765127 30 C 6.759447 10.288408 13.446891 7.222854 8.784890 31 C 8.190484 11.681278 14.707477 8.451274 10.023124 32 H 2.775282 2.360263 6.080097 3.304465 4.075738 33 H 3.334527 3.904168 7.419211 2.568642 2.075251 34 H 3.346023 2.317230 6.386500 3.352830 2.059631 35 H 4.387966 4.966494 6.945149 2.534407 5.202439 36 H 4.787588 3.924977 5.467805 3.116325 5.151493 37 H 3.827551 4.629349 7.092711 3.850251 5.928581 38 H 5.212927 4.584269 6.350711 0.972466 2.488879 39 H 6.458435 4.491683 4.493319 2.328603 3.847714 40 H 6.948973 2.570443 2.608374 5.836208 5.085335 41 H 8.352827 5.191097 2.597624 4.752810 5.391991 42 H 5.822907 3.152828 5.825108 4.845604 2.128035 43 H 2.452447 6.815641 11.105674 6.150808 6.683390 44 H 8.043877 6.190780 6.756438 4.633744 3.130106 45 H 4.439304 8.714729 12.667092 7.041142 8.081513 46 H 4.898188 7.387390 10.111366 3.882208 5.891581 47 H 6.780266 10.858728 14.518106 8.493275 9.731289 48 H 7.108248 9.845523 12.366840 6.148328 8.026256 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979978 2.254793 0.000000 9 N 7.612548 10.697933 12.767897 0.000000 10 C 3.203381 2.980923 4.424081 10.334274 0.000000 11 C 2.491427 4.471346 5.864654 10.046161 1.558375 12 C 3.551061 2.430197 3.603350 10.353223 1.548997 13 C 4.652167 3.361857 4.203309 11.780239 1.536037 14 C 3.034523 5.407025 6.926110 10.127909 2.553816 15 C 1.297424 4.929547 6.487616 8.869557 2.546985 16 C 5.509463 4.205384 4.389564 12.885802 2.574306 17 C 5.475740 3.644343 4.509971 12.167581 2.548410 18 C 1.379284 6.027053 7.802495 6.864834 4.411185 19 C 6.842340 5.099587 4.859988 14.184190 3.864219 20 C 6.815254 4.634742 4.967944 13.523815 3.842658 21 C 6.049058 2.199935 1.323606 12.300787 3.533929 22 C 2.314160 6.502312 7.984979 7.766156 4.791662 23 C 7.380635 5.253402 5.111360 14.449645 4.328432 24 C 2.458210 6.738676 8.669555 5.389341 5.515958 25 C 6.440668 1.321884 1.355362 11.802725 4.085030 26 C 3.736024 7.974248 9.821070 4.831787 6.818794 27 C 2.841320 6.461802 8.566204 4.832345 5.546845 28 C 4.873830 8.820949 10.747500 3.509326 7.912045 29 C 4.223919 7.475548 9.609668 3.509791 6.841016 30 C 5.069628 8.599533 10.651996 2.595179 7.922534 31 C 6.470770 9.730509 11.798613 1.159993 9.244016 32 H 3.327947 4.961065 5.978739 10.940127 2.140769 33 H 2.963638 2.720375 4.198926 9.368002 2.164682 34 H 3.990772 3.305019 3.917091 10.997443 2.197734 35 H 2.808369 5.334543 7.110487 9.347127 2.829927 36 H 4.068582 5.512321 6.830496 11.091602 2.771296 37 H 3.275025 6.411616 7.883661 10.194422 3.500352 38 H 3.769366 1.992635 4.082508 9.652600 1.934927 39 H 5.246929 3.540003 4.826481 11.463847 2.713404 40 H 7.577859 5.922408 5.387631 15.027217 4.725769 41 H 7.554734 5.218239 5.569422 13.929819 4.711392 42 H 6.374979 3.227742 2.152822 12.896816 3.924983 43 H 3.356717 7.350432 8.732369 7.730779 5.807818 44 H 7.161903 2.101101 2.150388 12.001415 4.923957 45 H 4.091010 8.430851 10.131106 5.633759 7.126024 46 H 2.472402 5.646744 7.817614 5.650010 4.744184 47 H 5.836497 9.801977 11.669079 3.492051 8.899933 48 H 4.856336 7.560067 9.748437 3.492513 7.154008 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075548 0.000000 15 C 1.507525 2.900556 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838022 4.492071 17 C 3.567039 3.638495 1.394848 3.628271 4.912625 18 C 3.672784 4.411540 5.890143 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861079 5.831808 20 C 4.744610 4.798037 2.438513 4.689407 6.168573 21 C 4.829768 2.528396 3.456413 6.032862 5.414014 22 C 3.915461 4.551050 6.181976 4.770538 2.436318 23 C 5.075498 5.073335 2.792495 5.193700 6.529356 24 C 4.941010 5.523362 7.021053 5.352716 3.585949 25 C 5.612397 3.475148 4.082740 6.531268 6.171753 26 C 6.160050 6.702864 8.326527 6.588488 4.722506 27 C 5.225862 5.710056 7.008862 5.442150 4.126439 28 C 7.353919 7.816489 9.424267 7.674049 5.972484 29 C 6.587246 6.980415 8.277339 6.710029 5.511134 30 C 7.538296 7.938125 9.403707 7.727686 6.302803 31 C 8.919002 9.261751 10.705439 9.041687 7.719909 32 H 1.093370 2.820467 2.635075 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184146 2.624528 34 H 2.746416 1.088995 2.863252 4.224678 3.072335 35 H 2.167545 4.191446 3.541565 1.090542 2.755587 36 H 2.171109 4.245534 2.704410 1.092563 3.447502 37 H 2.163677 4.706013 4.018102 1.092474 2.726291 38 H 3.224471 2.424239 2.713667 3.780686 3.754846 39 H 3.754621 3.880250 2.130405 3.633749 4.938847 40 H 5.160707 5.067991 3.424296 5.641655 6.474508 41 H 5.625665 5.706044 3.422494 5.392153 7.024244 42 H 4.987952 2.864166 3.752810 6.272092 5.569081 43 H 4.950316 5.421667 7.181541 5.813789 3.495956 44 H 6.467530 4.458258 4.880715 7.254567 7.021158 45 H 6.338568 6.920586 8.607331 6.861682 4.845971 46 H 4.582867 5.062876 6.147768 4.727678 3.726418 47 H 8.289248 8.742224 10.415550 8.629921 6.866064 48 H 7.054410 7.379928 8.513133 7.064586 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630547 6.796699 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512215 4.146631 6.838978 4.231664 4.779726 22 C 6.655541 7.280626 1.367524 8.010959 8.550801 23 C 2.364913 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769771 1.475712 9.254052 9.142612 25 C 4.684381 4.172368 7.311616 5.295849 4.835220 26 C 9.124099 9.134304 2.510020 10.489376 10.501550 27 C 8.073706 7.529194 2.484021 9.380175 8.907319 28 C 10.313382 10.123059 3.780481 11.671351 11.503170 29 C 9.392489 8.694727 3.763646 10.680738 10.061200 30 C 10.434967 9.928173 4.269690 11.759690 11.305409 31 C 11.782700 11.147550 5.704854 13.092406 12.514322 32 H 2.751626 3.851075 4.310075 3.981714 4.821298 33 H 4.138235 4.472327 3.619660 5.461279 5.724295 34 H 2.923691 4.160116 4.698715 4.202664 5.157704 35 H 4.564435 3.834091 4.110044 5.586317 4.990230 36 H 3.375782 3.006448 5.356516 4.162742 3.855260 37 H 4.557381 4.631745 4.321670 5.525833 5.585494 38 H 3.997459 2.872391 4.913066 5.045461 4.186745 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413461 4.633270 7.090481 4.060007 5.146758 43 H 7.572824 8.317694 2.212357 8.917981 9.575031 44 H 5.568849 4.711396 8.037551 6.063847 5.265445 45 H 9.262018 9.535381 2.740327 10.627904 10.875471 46 H 7.296753 6.558391 2.673253 8.561059 7.928159 47 H 11.252743 11.158066 4.654798 12.618367 12.535894 48 H 9.717822 8.765446 4.630818 10.952224 10.099606 21 22 23 24 25 21 C 0.000000 22 C 6.887793 0.000000 23 C 4.793453 8.844264 0.000000 24 C 7.842909 2.537896 9.783399 0.000000 25 C 2.091282 7.716046 5.337620 8.015683 0.000000 26 C 8.968568 3.031571 11.090636 1.400532 9.218907 27 C 7.911808 3.763490 9.721591 1.400280 7.722771 28 C 9.999013 4.411665 12.189180 2.421699 10.037901 29 C 9.059581 4.946481 10.951939 2.422017 8.678006 30 C 10.040959 5.207938 12.127690 2.794163 9.793582 31 C 11.272950 6.619145 13.399386 4.229348 10.874158 32 H 4.832731 4.221107 4.846565 5.693976 5.970464 33 H 3.238954 3.841550 6.110556 4.617360 3.884533 34 H 2.644531 4.519173 5.146461 5.957262 4.136236 35 H 6.343427 4.880606 5.735334 4.918558 6.513551 36 H 6.019915 5.791775 4.337561 6.413329 6.495717 37 H 6.910570 4.657024 5.955679 5.393442 7.551918 38 H 3.704690 5.656247 5.087376 5.588700 3.184524 39 H 4.595958 7.261575 3.369160 7.389758 4.182972 40 H 4.722158 8.516174 2.161388 9.973688 6.026403 41 H 5.584169 9.420608 2.144251 9.811967 5.309051 42 H 1.080325 6.935527 4.875573 8.213529 3.150641 43 H 7.626805 1.079885 9.814511 2.942679 8.520627 44 H 3.135540 8.553146 5.900931 8.605764 1.080410 45 H 9.184243 2.744565 11.344294 2.162199 9.659353 46 H 7.222042 4.025511 8.807312 2.146580 6.913853 47 H 10.899147 5.074819 13.184701 3.404353 11.000438 48 H 9.326968 5.884775 11.093193 3.404988 8.707454 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149326 8.073746 7.527794 8.391041 33 H 5.757480 4.828255 6.832114 6.066841 6.965439 34 H 7.023413 6.362530 8.230679 7.672614 8.517342 35 H 6.212379 4.762243 7.163738 5.942810 7.048784 36 H 7.669822 6.423024 8.738880 7.661703 8.736512 37 H 6.492513 5.654628 7.606951 6.901256 7.786391 38 H 6.948173 5.177825 7.789840 6.254165 7.489435 39 H 8.782795 6.971169 9.663798 8.044038 9.336567 40 H 11.150998 10.207380 12.381705 11.535200 12.558740 41 H 11.193710 9.449239 12.122572 10.524499 11.819404 42 H 9.270853 8.448440 10.383487 9.653827 10.558131 43 H 2.929465 4.299340 4.257897 5.300041 5.282892 44 H 9.812741 8.162312 10.524455 8.998444 10.153266 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279823 3.311408 0.000000 34 H 9.881646 2.593498 1.778245 0.000000 35 H 8.298130 3.058454 4.283794 4.731117 0.000000 36 H 10.024211 2.492585 4.743926 4.530579 1.775881 37 H 9.105288 2.474359 4.898115 4.856639 1.774419 38 H 8.656444 4.034875 2.572680 3.479115 3.481532 39 H 10.486974 4.306992 4.508514 4.617257 3.520158 40 H 13.918169 4.511761 6.141407 4.678065 6.461834 41 H 12.964760 5.797296 6.571439 6.157515 5.546185 42 H 11.838362 4.756455 3.632046 2.540602 6.742322 43 H 6.622807 5.156435 4.671909 5.293417 5.938709 44 H 11.138669 6.907503 4.774805 5.187902 7.120413 45 H 4.583630 6.828218 6.012125 7.076283 6.644656 46 H 4.597356 5.589820 4.283286 5.827578 3.960661 47 H 2.675805 8.947589 7.746668 9.088686 8.163818 48 H 2.675812 8.059963 6.517614 8.175688 6.188111 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980072 4.815709 0.000000 39 H 3.152539 4.691463 2.393579 0.000000 40 H 4.970559 6.179402 6.022932 4.948347 0.000000 41 H 4.520233 6.286864 4.733693 2.493944 4.298062 42 H 6.245989 7.042943 4.522066 5.254075 4.318873 43 H 6.830356 5.623637 6.644733 8.319404 9.355920 44 H 7.183436 8.308055 3.708369 4.557562 6.825323 45 H 7.949735 6.655187 7.500106 9.294513 11.201760 46 H 5.631537 5.100180 4.219276 5.944314 9.440569 47 H 9.706810 8.492913 8.836098 10.724635 13.291461 48 H 7.932116 7.348962 6.309576 8.009303 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041921 0.000000 43 H 10.463810 7.606573 0.000000 44 H 5.539633 4.166563 9.360713 0.000000 45 H 11.637224 9.364627 2.295259 10.334914 0.000000 46 H 8.426109 7.827927 4.765976 7.323316 4.294920 47 H 13.175591 11.237018 4.714668 11.497248 2.454834 48 H 10.460067 10.014787 6.315974 8.904684 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289948466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868779982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3353 2479. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2444 948. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000501 -0.000003407 -0.000002305 2 9 0.000000365 -0.000002255 -0.000000424 3 9 -0.000000396 0.000002003 0.000000447 4 8 -0.000000323 0.000001614 0.000000436 5 7 0.000000314 -0.000000939 0.000003510 6 7 0.000000062 -0.000000398 -0.000001602 7 7 0.000000016 0.000000720 0.000004138 8 7 0.000000226 -0.000000817 0.000005497 9 7 -0.000000314 0.000001943 -0.000000597 10 6 0.000000000 0.000000214 0.000000269 11 6 0.000000100 -0.000000442 -0.000001699 12 6 0.000000220 -0.000001309 0.000001458 13 6 -0.000000113 0.000000646 0.000000172 14 6 -0.000000280 0.000001147 -0.000003101 15 6 0.000000140 -0.000001267 -0.000001834 16 6 0.000000131 -0.000000564 0.000000059 17 6 -0.000000444 0.000002377 0.000000537 18 6 0.000000215 -0.000001484 -0.000001777 19 6 -0.000000040 -0.000000161 -0.000000012 20 6 -0.000000475 0.000002855 0.000000673 21 6 0.000000337 -0.000001697 0.000004084 22 6 0.000000560 -0.000003277 -0.000002161 23 6 -0.000000172 0.000001576 0.000000447 24 6 0.000000097 -0.000000812 -0.000001547 25 6 -0.000000059 0.000000675 0.000005634 26 6 0.000000307 -0.000001751 -0.000002035 27 6 -0.000000172 0.000000908 -0.000000852 28 6 0.000000128 -0.000001090 -0.000001802 29 6 -0.000000214 0.000001594 -0.000000506 30 6 -0.000000074 0.000000655 -0.000001112 31 6 -0.000000403 0.000001290 -0.000000682 32 1 0.000000245 -0.000001417 -0.000002154 33 1 0.000000323 -0.000001506 0.000001618 34 1 0.000000459 -0.000002556 0.000001071 35 1 -0.000000447 0.000002159 -0.000002692 36 1 -0.000000385 0.000001745 -0.000003044 37 1 -0.000000229 0.000000695 -0.000004420 38 1 -0.000000266 0.000001814 0.000001915 39 1 -0.000000499 0.000003421 0.000000832 40 1 0.000000218 -0.000001176 -0.000000175 41 1 -0.000000734 0.000004219 0.000000952 42 1 0.000000556 -0.000002846 0.000003758 43 1 0.000000725 -0.000004367 -0.000002333 44 1 -0.000000130 0.000001625 0.000006565 45 1 0.000000472 -0.000003072 -0.000002601 46 1 -0.000000294 0.000001641 -0.000000457 47 1 0.000000262 -0.000001826 -0.000002142 48 1 -0.000000513 0.000002899 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000045 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= 1.36D-11 DEPred=-2.30D-11 R=-5.93D-01 Trust test=-5.93D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00308 0.00337 0.00513 0.00603 Eigenvalues --- 0.00773 0.00931 0.01200 0.01490 0.01522 Eigenvalues --- 0.01724 0.01859 0.01963 0.02097 0.02101 Eigenvalues --- 0.02147 0.02161 0.02174 0.02197 0.02205 Eigenvalues --- 0.02211 0.02217 0.02227 0.02250 0.02259 Eigenvalues --- 0.02269 0.02279 0.02288 0.02318 0.02478 Eigenvalues --- 0.02514 0.02709 0.03028 0.03763 0.03956 Eigenvalues --- 0.04952 0.05228 0.05311 0.05565 0.05612 Eigenvalues --- 0.05701 0.06030 0.06516 0.06580 0.06942 Eigenvalues --- 0.07674 0.08317 0.08548 0.09294 0.12202 Eigenvalues --- 0.14504 0.15281 0.15530 0.15914 0.15987 Eigenvalues --- 0.15991 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16031 0.16101 0.16155 0.16426 0.17145 Eigenvalues --- 0.17572 0.19523 0.20556 0.21986 0.22176 Eigenvalues --- 0.22840 0.23000 0.23282 0.23939 0.24051 Eigenvalues --- 0.24289 0.24719 0.24821 0.25020 0.25245 Eigenvalues --- 0.25540 0.25846 0.26270 0.26681 0.27320 Eigenvalues --- 0.28633 0.29302 0.29724 0.30400 0.31950 Eigenvalues --- 0.32585 0.32747 0.33933 0.34503 0.34528 Eigenvalues --- 0.34612 0.34659 0.34708 0.34970 0.35026 Eigenvalues --- 0.35432 0.35489 0.35542 0.35581 0.35652 Eigenvalues --- 0.35735 0.35802 0.36014 0.36060 0.36253 Eigenvalues --- 0.36482 0.40306 0.41418 0.41989 0.42601 Eigenvalues --- 0.42937 0.43493 0.44280 0.45762 0.46321 Eigenvalues --- 0.46586 0.46841 0.47583 0.47618 0.47883 Eigenvalues --- 0.47927 0.49154 0.49888 0.50245 0.52050 Eigenvalues --- 0.52441 0.53542 0.55225 0.56449 0.61130 Eigenvalues --- 0.63963 0.65591 1.28842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.39911395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72987326D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 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0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.613873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701311 2.596192 2 9 0 -3.549693 -0.999819 1.766525 3 9 0 -6.991857 -0.956861 -1.398992 4 8 0 -0.814831 0.236497 -1.265639 5 7 0 -2.119193 2.019124 0.700702 6 7 0 1.555774 -1.052691 0.249861 7 7 0 -1.848935 2.725773 -0.421560 8 7 0 -3.658788 3.572128 0.623526 9 7 0 8.633156 0.990293 -1.670491 10 6 0 -1.514148 -0.222363 -0.134583 11 6 0 -0.878714 -1.580852 0.288814 12 6 0 -1.367185 0.817514 1.004035 13 6 0 -2.998761 -0.433019 -0.467692 14 6 0 -0.818943 -2.561845 -0.886573 15 6 0 0.489501 -1.408399 0.897812 16 6 0 -3.943045 -0.806087 0.487336 17 6 0 -3.470908 -0.247485 -1.767021 18 6 0 2.659025 -0.984268 1.074834 19 6 0 -5.286138 -0.988402 0.208153 20 6 0 -4.810065 -0.419789 -2.100282 21 6 0 -3.203803 2.529737 1.300536 22 6 0 2.417583 -1.300372 2.383233 23 6 0 -5.695394 -0.787345 -1.100660 24 6 0 3.954076 -0.573988 0.498432 25 6 0 -2.799282 3.644586 -0.421943 26 6 0 5.152258 -0.726532 1.207360 27 6 0 3.990514 -0.017074 -0.785820 28 6 0 6.357688 -0.323839 0.655595 29 6 0 5.190547 0.387120 -1.349155 30 6 0 6.379754 0.236110 -0.627256 31 6 0 7.625953 0.652922 -1.204329 32 1 0 -1.530205 -1.997644 1.061667 33 1 0 -0.313034 1.081604 1.107531 34 1 0 -1.735203 0.429366 1.952620 35 1 0 -0.160315 -2.178850 -1.666832 36 1 0 -1.815095 -2.714631 -1.308513 37 1 0 -0.436389 -3.527064 -0.546714 38 1 0 -1.012709 1.183305 -1.366086 39 1 0 -2.758099 0.033336 -2.532449 40 1 0 -5.983044 -1.274864 0.985288 41 1 0 -5.163966 -0.273328 -3.113416 42 1 0 -3.613157 2.120606 2.212755 43 1 0 3.102496 -1.307194 3.218097 44 1 0 -2.866910 4.390563 -1.200552 45 1 0 5.152767 -1.174119 2.194926 46 1 0 3.064233 0.097033 -1.336156 47 1 0 7.280691 -0.446739 1.210515 48 1 0 5.210211 0.819978 -2.342858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599886 4.266376 6.292657 0.000000 5 N 5.073716 3.506612 6.083424 2.957299 0.000000 6 N 2.560114 5.326243 8.705739 3.094917 4.810893 7 N 5.960624 4.643310 6.400532 2.824595 1.353464 8 N 7.159215 4.713920 5.975924 4.773204 2.188179 9 N 9.348040 12.813877 15.748211 9.486652 11.058664 10 C 3.851057 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107307 6.372485 2.392313 3.829918 12 C 3.663045 2.940651 6.368663 2.407092 1.449619 13 C 5.014793 2.369919 4.133587 2.419611 2.855134 14 C 3.920878 4.115319 6.398703 2.823902 5.019499 15 C 1.745048 4.151709 7.838999 3.014545 4.311850 16 C 5.234238 1.352251 3.588345 3.734384 3.369537 17 C 6.251299 3.613608 3.610504 2.745973 3.613074 18 C 2.534346 6.247148 9.962935 4.362998 5.656121 19 C 6.542570 2.333216 2.343797 4.864672 4.395152 20 C 7.400015 4.108183 2.353820 4.133913 4.586349 21 C 5.942848 3.576947 5.813189 4.189438 1.340487 22 C 1.715562 6.006583 10.146959 5.111235 5.867904 23 C 7.497682 3.587469 1.341101 4.989526 4.889825 24 C 3.981617 7.622069 11.115766 5.148913 6.606795 25 C 7.097809 5.188739 6.301240 4.032982 2.089253 26 C 4.705641 8.724179 12.422787 6.530643 7.789052 27 C 4.968938 8.020908 11.039549 4.835893 6.609415 28 C 6.079628 9.992363 13.521553 7.446485 8.794830 29 C 6.287201 9.382050 12.256416 6.007847 7.765156 30 C 6.759447 10.288422 13.446885 7.222851 8.784914 31 C 8.190484 11.681292 14.707469 8.451272 10.023149 32 H 2.775283 2.360257 6.080108 3.304466 4.075737 33 H 3.334511 3.904171 7.419209 2.568646 2.075250 34 H 3.346025 2.317234 6.386496 3.352831 2.059631 35 H 4.387968 4.966482 6.945139 2.534413 5.202443 36 H 4.787592 3.924954 5.467796 3.116331 5.151490 37 H 3.827558 4.629331 7.092706 3.850255 5.928582 38 H 5.212911 4.584274 6.350717 0.972466 2.488878 39 H 6.458434 4.491683 4.493320 2.328599 3.847703 40 H 6.948986 2.570444 2.608374 5.836207 5.085341 41 H 8.352833 5.191097 2.597624 4.752808 5.391982 42 H 5.822920 3.152808 5.825043 4.845588 2.128035 43 H 2.452447 6.815655 11.105683 6.150798 6.683391 44 H 8.043864 6.190796 6.756442 4.633738 3.130107 45 H 4.439304 8.714741 12.667096 7.041133 8.081516 46 H 4.898188 7.387403 10.111359 3.882210 5.891615 47 H 6.780266 10.858741 14.518105 8.493269 9.731301 48 H 7.108249 9.845537 12.366830 6.148331 8.026292 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979988 2.254793 0.000000 9 N 7.612547 10.697941 12.767939 0.000000 10 C 3.203384 2.980931 4.424067 10.334280 0.000000 11 C 2.491426 4.471351 5.864644 10.046160 1.558375 12 C 3.551075 2.430197 3.603349 10.353249 1.548997 13 C 4.652168 3.361874 4.203283 11.780239 1.536037 14 C 3.034520 5.407035 6.926091 10.127902 2.553816 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509466 4.205405 4.389546 12.885807 2.574307 17 C 5.475738 3.644355 4.509928 12.167571 2.548410 18 C 1.379284 6.027048 7.802511 6.864834 4.411186 19 C 6.842342 5.099609 4.859963 14.184192 3.864220 20 C 6.815251 4.634756 4.967894 13.523803 3.842657 21 C 6.049073 2.199935 1.323606 12.300833 3.533915 22 C 2.314160 6.502298 7.984992 7.766156 4.791660 23 C 7.380634 5.253420 5.111319 14.449639 4.328432 24 C 2.458210 6.738675 8.669580 5.389341 5.515961 25 C 6.440671 1.321884 1.355363 11.802744 4.085027 26 C 3.736025 7.974239 9.821093 4.831787 6.818796 27 C 2.841319 6.461815 8.566238 4.832345 5.546851 28 C 4.873830 8.820944 10.747529 3.509327 7.912047 29 C 4.223918 7.475563 9.609708 3.509791 6.841023 30 C 5.069627 8.599538 10.652032 2.595179 7.922539 31 C 6.470769 9.730516 11.798652 1.159993 9.244022 32 H 3.327947 4.961070 5.978728 10.940126 2.140769 33 H 2.963656 2.720368 4.198933 9.368034 2.164683 34 H 3.990791 3.305020 3.917094 10.997474 2.197734 35 H 2.808364 5.334555 7.110471 9.347118 2.829928 36 H 4.068579 5.512334 6.830469 11.091593 2.771295 37 H 3.275022 6.411624 7.883644 10.194412 3.500352 38 H 3.769359 1.992640 4.082496 9.652597 1.934927 39 H 5.246924 3.540008 4.826435 11.463831 2.713403 40 H 7.577862 5.922431 5.387613 15.027222 4.725770 41 H 7.554730 5.218250 5.569365 13.929801 4.711392 42 H 6.375000 3.227743 2.152822 12.896876 3.924964 43 H 3.356717 7.350415 8.732385 7.730779 5.807816 44 H 7.161902 2.101101 2.150388 12.001424 4.923956 45 H 4.091011 8.430835 10.131123 5.633759 7.126023 46 H 2.472400 5.646767 7.817650 5.650009 4.744193 47 H 5.836498 9.801967 11.669106 3.492051 8.899934 48 H 4.856335 7.560091 9.748482 3.492512 7.154017 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910887 3.075543 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166985 3.088384 1.393891 3.838010 4.492074 17 C 3.567043 3.638492 1.394848 3.628274 4.912626 18 C 3.672784 4.411553 5.890145 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861068 5.831812 20 C 4.744614 4.798033 2.438513 4.689408 6.168575 21 C 4.829758 2.528396 3.456384 6.032844 5.414018 22 C 3.915461 4.551054 6.181978 4.770539 2.436318 23 C 5.075500 5.073333 2.792495 5.193694 6.529359 24 C 4.941010 5.523380 7.021054 5.352712 3.585949 25 C 5.612394 3.475148 4.082738 6.531264 6.171751 26 C 6.160050 6.702877 8.326527 6.588488 4.722507 27 C 5.225861 5.710083 7.008864 5.442140 4.126439 28 C 7.353919 7.816506 9.424268 7.674047 5.972484 29 C 6.587245 6.980444 8.277341 6.710019 5.511133 30 C 7.538295 7.938149 9.403708 7.727680 6.302803 31 C 8.919001 9.261776 10.705440 9.041679 7.719909 32 H 1.093369 2.820463 2.635080 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184150 2.624530 34 H 2.746416 1.088995 2.863250 4.224677 3.072345 35 H 2.167545 4.191451 3.541559 1.090542 2.755586 36 H 2.171109 4.245532 2.704403 1.092563 3.447502 37 H 2.163677 4.706013 4.018098 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780691 3.754837 39 H 3.754626 3.880244 2.130405 3.633758 4.938846 40 H 5.160706 5.067993 3.424296 5.641642 6.474513 41 H 5.625671 5.706039 3.422494 5.392157 7.024245 42 H 4.987938 2.864166 3.752769 6.272066 5.569089 43 H 4.950316 5.421670 7.181543 5.813790 3.495956 44 H 6.467529 4.458257 4.880718 7.254566 7.021153 45 H 6.338569 6.920592 8.607332 6.861686 4.845971 46 H 4.582865 5.062909 6.147770 4.727665 3.726417 47 H 8.289248 8.742238 10.415551 8.629920 6.866064 48 H 7.054409 7.379961 8.513134 7.064573 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796695 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512192 4.146590 6.839000 4.231633 4.779680 22 C 6.655549 7.280625 1.367524 8.010969 8.550802 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900539 7.769766 1.475712 9.254057 9.142607 25 C 4.684387 4.172354 7.311617 5.295853 4.835206 26 C 9.124106 9.134299 2.510020 10.489381 10.501546 27 C 8.073712 7.529187 2.484021 9.380178 8.907311 28 C 10.313388 10.123053 3.780481 11.671356 11.503164 29 C 9.392494 8.694719 3.763646 10.680740 10.061190 30 C 10.434973 9.928165 4.269691 11.759693 11.305400 31 C 11.782706 11.147541 5.704853 13.092408 12.514311 32 H 2.751629 3.851085 4.310075 3.981720 4.821310 33 H 4.138236 4.472325 3.619673 5.461279 5.724293 34 H 2.923691 4.160112 4.698735 4.202663 5.157699 35 H 4.564424 3.834089 4.110041 5.586305 4.990226 36 H 3.375764 3.006452 5.356515 4.162725 3.855261 37 H 4.557369 4.631749 4.321669 5.525821 5.585497 38 H 3.997465 2.872395 4.913053 5.045467 4.186749 39 H 3.350796 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413419 4.633217 7.090513 4.059954 5.146696 43 H 7.572834 8.317694 2.212357 8.917992 9.575033 44 H 5.568860 4.711389 8.037546 6.063859 5.265440 45 H 9.262024 9.535378 2.740327 10.627911 10.875469 46 H 7.296759 6.558384 2.673253 8.561061 7.928150 47 H 11.252749 11.158060 4.654798 12.618373 12.535888 48 H 9.717828 8.765437 4.630818 10.952225 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793412 8.844270 0.000000 24 C 7.842940 2.537897 9.783399 0.000000 25 C 2.091282 7.716042 5.337615 8.015691 0.000000 26 C 8.968597 3.031571 11.090637 1.400532 9.218910 27 C 7.911847 3.763491 9.721587 1.400280 7.722790 28 C 9.999048 4.411664 12.189178 2.421699 10.037908 29 C 9.059624 4.946482 10.951933 2.422017 8.678028 30 C 10.041000 5.207938 12.127686 2.794163 9.793598 31 C 11.272994 6.619145 13.399381 4.229348 10.874176 32 H 4.832718 4.221108 4.846575 5.693976 5.970462 33 H 3.238964 3.841548 6.110554 4.617382 3.884533 34 H 2.644534 4.519187 5.146457 5.957288 4.136237 35 H 6.343413 4.880605 5.735324 4.918553 6.513548 36 H 6.019886 5.791776 4.337552 6.413325 6.495712 37 H 6.910554 4.657027 5.955674 5.393438 7.551914 38 H 3.704679 5.656230 5.087382 5.588690 3.184518 39 H 4.595916 7.261569 3.369160 7.389748 4.182949 40 H 4.722134 8.516186 2.161388 9.973696 6.026412 41 H 5.584118 9.420608 2.144251 9.811959 5.309031 42 H 1.080325 6.935559 4.875510 8.213572 3.150641 43 H 7.626827 1.079885 9.814519 2.942679 8.520622 44 H 3.135540 8.553135 5.900935 8.605763 1.080410 45 H 9.184266 2.744564 11.344297 2.162199 9.659348 46 H 7.222082 4.025512 8.807306 2.146579 6.913879 47 H 10.899180 5.074818 13.184701 3.404353 11.000441 48 H 9.327015 5.884776 11.093185 3.404988 8.707485 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149325 8.073746 7.527793 8.391041 33 H 5.757495 4.828291 6.832134 6.066879 6.965469 34 H 7.023435 6.362562 8.230704 7.672648 8.517373 35 H 6.212378 4.762230 7.163735 5.942798 7.048776 36 H 7.669821 6.423015 8.738878 7.661693 8.736506 37 H 6.492514 5.654615 7.606950 6.901244 7.786384 38 H 6.948159 5.177823 7.789828 6.254165 7.489429 39 H 8.782786 6.971157 9.663787 8.044024 9.336554 40 H 11.151006 10.207386 12.381713 11.535205 12.558747 41 H 11.193703 9.449226 12.122562 10.524484 11.819390 42 H 9.270897 8.448487 10.383536 9.653880 10.558185 43 H 2.929464 4.299342 4.257897 5.300043 5.282892 44 H 9.812734 8.162323 10.524451 8.998458 10.153272 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279854 3.311401 0.000000 34 H 9.881677 2.593492 1.778245 0.000000 35 H 8.298121 3.058454 4.283804 4.731121 0.000000 36 H 10.024203 2.492585 4.743927 4.530572 1.775881 37 H 9.105279 2.474358 4.898118 4.856638 1.774419 38 H 8.656440 4.034875 2.572677 3.479114 3.481538 39 H 10.486960 4.307003 4.508510 4.617251 3.520162 40 H 13.918175 4.511765 6.141409 4.678064 6.461819 41 H 12.964744 5.797310 6.571436 6.157509 5.546183 42 H 11.838419 4.756436 3.632060 2.540606 6.742302 43 H 6.622807 5.156436 4.671905 5.293430 5.938708 44 H 11.138678 6.907503 4.774802 5.187903 7.120412 45 H 4.583630 6.828219 6.012129 7.076298 6.644659 46 H 4.597356 5.589819 4.283330 5.827613 3.960643 47 H 2.675805 8.947589 7.746683 9.088709 8.163817 48 H 2.675811 8.059961 6.517658 8.175725 6.188095 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815713 0.000000 39 H 3.152554 4.691474 2.393579 0.000000 40 H 4.970538 6.179387 6.022939 4.948347 0.000000 41 H 4.520240 6.286871 4.733696 2.493945 4.298062 42 H 6.245948 7.042919 4.522054 5.254025 4.318826 43 H 6.830357 5.623641 6.644715 8.319398 9.355935 44 H 7.183435 8.308054 3.708365 4.557545 6.825339 45 H 7.949739 6.655193 7.500089 9.294504 11.201770 46 H 5.631523 5.100162 4.219281 5.944302 9.440573 47 H 9.706810 8.492914 8.836085 10.724624 13.291470 48 H 7.932102 7.348945 6.309581 8.009289 11.863974 41 42 43 44 45 41 H 0.000000 42 H 6.041855 0.000000 43 H 10.463811 7.606611 0.000000 44 H 5.539621 4.166563 9.360700 0.000000 45 H 11.637220 9.364665 2.295256 10.334900 0.000000 46 H 8.426095 7.827973 4.765978 7.323335 4.294920 47 H 13.175581 11.237067 4.714667 11.497240 2.454834 48 H 10.460049 10.014842 6.315976 8.904707 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291044627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869875566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000555 -0.000003508 -0.000002349 2 9 0.000000394 -0.000002276 -0.000000321 3 9 -0.000000335 0.000002001 0.000000460 4 8 -0.000000186 0.000001710 0.000000773 5 7 -0.000000065 -0.000000732 0.000002880 6 7 0.000000055 -0.000000419 -0.000001594 7 7 -0.000000049 0.000000423 0.000004001 8 7 0.000000312 -0.000000770 0.000005890 9 7 -0.000000414 0.000001908 -0.000000523 10 6 -0.000000080 0.000000161 0.000000144 11 6 0.000000027 -0.000000371 -0.000001850 12 6 0.000000374 -0.000001335 0.000001442 13 6 -0.000000117 0.000000705 0.000000292 14 6 -0.000000273 0.000001144 -0.000003069 15 6 0.000000128 -0.000001186 -0.000001782 16 6 0.000000192 -0.000000549 -0.000000012 17 6 -0.000000476 0.000002444 0.000000508 18 6 0.000000383 -0.000001497 -0.000001714 19 6 -0.000000097 -0.000000160 -0.000000052 20 6 -0.000000466 0.000002858 0.000000686 21 6 0.000000423 -0.000001614 0.000004379 22 6 0.000000490 -0.000003223 -0.000002218 23 6 -0.000000237 0.000001582 0.000000400 24 6 0.000000101 -0.000000837 -0.000001556 25 6 0.000000267 0.000000379 0.000005550 26 6 0.000000197 -0.000001744 -0.000002099 27 6 -0.000000155 0.000000893 -0.000000774 28 6 0.000000081 -0.000001089 -0.000001793 29 6 -0.000000317 0.000001593 -0.000000518 30 6 -0.000000134 0.000000613 -0.000001031 31 6 -0.000000137 0.000001381 -0.000000843 32 1 0.000000154 -0.000001396 -0.000002122 33 1 0.000000300 -0.000001447 0.000001629 34 1 0.000000421 -0.000002586 0.000001118 35 1 -0.000000428 0.000002174 -0.000002726 36 1 -0.000000361 0.000001731 -0.000003039 37 1 -0.000000196 0.000000705 -0.000004446 38 1 -0.000000272 0.000001842 0.000001925 39 1 -0.000000636 0.000003319 0.000000785 40 1 0.000000214 -0.000001153 -0.000000167 41 1 -0.000000696 0.000004194 0.000000970 42 1 0.000000548 -0.000002812 0.000003737 43 1 0.000000714 -0.000004349 -0.000002322 44 1 -0.000000191 0.000001642 0.000006551 45 1 0.000000499 -0.000003104 -0.000002605 46 1 -0.000000299 0.000001666 -0.000000464 47 1 0.000000297 -0.000001854 -0.000002144 48 1 -0.000000509 0.000002944 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000071 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= -3.18D-11 DEPred=-1.61D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00183 0.00307 0.00374 0.00480 0.00626 Eigenvalues --- 0.00776 0.00931 0.01170 0.01493 0.01533 Eigenvalues --- 0.01737 0.01864 0.01967 0.02099 0.02102 Eigenvalues --- 0.02146 0.02160 0.02174 0.02197 0.02206 Eigenvalues --- 0.02213 0.02219 0.02227 0.02250 0.02260 Eigenvalues --- 0.02270 0.02280 0.02287 0.02318 0.02475 Eigenvalues --- 0.02514 0.02709 0.03053 0.03757 0.03959 Eigenvalues --- 0.04957 0.05241 0.05283 0.05567 0.05612 Eigenvalues --- 0.05696 0.06041 0.06527 0.06597 0.06948 Eigenvalues --- 0.07691 0.08339 0.08477 0.09295 0.12199 Eigenvalues --- 0.14617 0.15219 0.15394 0.15916 0.15986 Eigenvalues --- 0.15992 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16031 0.16101 0.16154 0.16434 0.17153 Eigenvalues --- 0.17583 0.19513 0.20507 0.21982 0.22156 Eigenvalues --- 0.22838 0.23094 0.23245 0.23921 0.24038 Eigenvalues --- 0.24301 0.24721 0.24823 0.25025 0.25224 Eigenvalues --- 0.25545 0.25857 0.26218 0.26698 0.27396 Eigenvalues --- 0.28572 0.29358 0.29740 0.30433 0.31962 Eigenvalues --- 0.32485 0.32766 0.33777 0.34507 0.34528 Eigenvalues --- 0.34623 0.34645 0.34693 0.34960 0.35038 Eigenvalues --- 0.35416 0.35490 0.35541 0.35583 0.35661 Eigenvalues --- 0.35744 0.35796 0.36013 0.36057 0.36210 Eigenvalues --- 0.36440 0.40304 0.41445 0.41998 0.42616 Eigenvalues --- 0.42982 0.43488 0.44333 0.45794 0.46104 Eigenvalues --- 0.46570 0.46841 0.47541 0.47618 0.47863 Eigenvalues --- 0.47954 0.49188 0.49979 0.50288 0.51955 Eigenvalues --- 0.52419 0.53543 0.55173 0.56436 0.61177 Eigenvalues --- 0.63831 0.65396 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.03750486D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83398315D-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 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 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0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.889173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763174 -1.701344 2.596185 2 9 0 -3.549681 -0.999765 1.766544 3 9 0 -6.991871 -0.956863 -1.398945 4 8 0 -0.814834 0.236462 -1.265669 5 7 0 -2.119165 2.019126 0.700661 6 7 0 1.555767 -1.052698 0.249860 7 7 0 -1.848935 2.725747 -0.421625 8 7 0 -3.658735 3.572156 0.623509 9 7 0 8.633141 0.990363 -1.670443 10 6 0 -1.514146 -0.222376 -0.134601 11 6 0 -0.878720 -1.580865 0.288808 12 6 0 -1.367160 0.817516 1.004000 13 6 0 -2.998763 -0.433025 -0.467693 14 6 0 -0.818952 -2.561868 -0.886570 15 6 0 0.489494 -1.408415 0.897809 16 6 0 -3.943043 -0.806061 0.487353 17 6 0 -3.470920 -0.247523 -1.767022 18 6 0 2.659017 -0.984282 1.074834 19 6 0 -5.286140 -0.988373 0.208186 20 6 0 -4.810081 -0.419826 -2.100268 21 6 0 -3.203743 2.529772 1.300524 22 6 0 2.417576 -1.300399 2.383230 23 6 0 -5.695405 -0.787347 -1.100629 24 6 0 3.954067 -0.573987 0.498440 25 6 0 -2.799266 3.644576 -0.421994 26 6 0 5.152258 -0.726615 1.207333 27 6 0 3.990493 -0.016973 -0.785769 28 6 0 6.357687 -0.323905 0.655578 29 6 0 5.190524 0.387239 -1.349094 30 6 0 6.379741 0.236146 -0.627229 31 6 0 7.625939 0.652976 -1.204291 32 1 0 -1.530215 -1.997645 1.061663 33 1 0 -0.313006 1.081599 1.107477 34 1 0 -1.735167 0.429384 1.952597 35 1 0 -0.160318 -2.178885 -1.666830 36 1 0 -1.815103 -2.714651 -1.308511 37 1 0 -0.436406 -3.527087 -0.546700 38 1 0 -1.012721 1.183267 -1.366136 39 1 0 -2.758115 0.033270 -2.532465 40 1 0 -5.983042 -1.274809 0.985334 41 1 0 -5.163989 -0.273391 -3.113403 42 1 0 -3.613071 2.120667 2.212766 43 1 0 3.102490 -1.307223 3.218094 44 1 0 -2.866910 4.390536 -1.200617 45 1 0 5.152773 -1.174285 2.194862 46 1 0 3.064203 0.097196 -1.336079 47 1 0 7.280698 -0.446870 1.210471 48 1 0 5.210179 0.820176 -2.342763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755343 4.676626 0.000000 4 O 4.599905 4.266375 6.292660 0.000000 5 N 5.073735 3.506592 6.083430 2.957300 0.000000 6 N 2.560115 5.326230 8.705737 3.094918 4.810868 7 N 5.960656 4.643281 6.400512 2.824590 1.353463 8 N 7.159227 4.713903 5.975962 4.773219 2.188179 9 N 9.348036 12.813846 15.748219 9.486646 11.058597 10 C 3.851068 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107316 6.372480 2.392313 3.829917 12 C 3.663063 2.940642 6.368668 2.407091 1.449619 13 C 5.014793 2.369919 4.133587 2.419613 2.855134 14 C 3.920868 4.115345 6.398711 2.823896 5.019499 15 C 1.745048 4.151702 7.838992 3.014553 4.311845 16 C 5.234232 1.352251 3.588344 3.734385 3.369528 17 C 6.251298 3.613608 3.610504 2.745977 3.613087 18 C 2.534346 6.247130 9.962930 4.363006 5.656102 19 C 6.542558 2.333216 2.343797 4.864673 4.395147 20 C 7.400009 4.108183 2.353820 4.133917 4.586362 21 C 5.942854 3.576936 5.813232 4.189451 1.340487 22 C 1.715562 6.006566 10.146948 5.111251 5.867905 23 C 7.497671 3.587469 1.341101 4.989529 4.889830 24 C 3.981616 7.622047 11.115764 5.148915 6.606760 25 C 7.097834 5.188711 6.301239 4.032988 2.089253 26 C 4.705642 8.724166 12.422784 6.530655 7.789057 27 C 4.968934 8.020873 11.039551 4.835876 6.609318 28 C 6.079627 9.992346 13.521553 7.446493 8.794819 29 C 6.287196 9.382013 12.256421 6.007830 7.765057 30 C 6.759444 10.288393 13.446888 7.222847 8.784857 31 C 8.190481 11.681262 14.707475 8.451266 10.023086 32 H 2.775282 2.360268 6.080091 3.304464 4.075738 33 H 3.334545 3.904166 7.419213 2.568640 2.075251 34 H 3.346030 2.317227 6.386505 3.352830 2.059631 35 H 4.387959 4.966504 6.945158 2.534408 5.202441 36 H 4.787584 3.924992 5.467808 3.116319 5.151492 37 H 3.827540 4.629357 7.092707 3.850251 5.928581 38 H 5.212943 4.584264 6.350706 0.972466 2.488881 39 H 6.458437 4.491683 4.493319 2.328604 3.847724 40 H 6.948972 2.570445 2.608373 5.836208 5.085332 41 H 8.352826 5.191097 2.597625 4.752811 5.392000 42 H 5.822911 3.152812 5.825112 4.845603 2.128034 43 H 2.452448 6.815637 11.105671 6.150815 6.683394 44 H 8.043893 6.190765 6.756428 4.633743 3.130106 45 H 4.439306 8.714736 12.667087 7.041152 8.081559 46 H 4.898182 7.387358 10.111361 3.882175 5.891471 47 H 6.780267 10.858730 14.518104 8.493283 9.731313 48 H 7.108244 9.845493 12.366838 6.148304 8.026157 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979965 2.254793 0.000000 9 N 7.612548 10.697898 12.767854 0.000000 10 C 3.203375 2.980922 4.424078 10.334263 0.000000 11 C 2.491427 4.471346 5.864651 10.046163 1.558375 12 C 3.551046 2.430198 3.603350 10.353190 1.548997 13 C 4.652163 3.361855 4.203303 11.780231 1.536037 14 C 3.034528 5.407024 6.926107 10.127925 2.553816 15 C 1.297424 4.929548 6.487613 8.869557 2.546985 16 C 5.509459 4.205378 4.389551 12.885792 2.574307 17 C 5.475738 3.644347 4.509974 12.167579 2.548410 18 C 1.379284 6.027050 7.802487 6.864833 4.411182 19 C 6.842336 5.099581 4.859976 14.184182 3.864219 20 C 6.815251 4.634745 4.967945 13.523816 3.842658 21 C 6.049043 2.199935 1.323605 12.300742 3.533927 22 C 2.314160 6.502321 7.984983 7.766151 4.791664 23 C 7.380632 5.253400 5.111355 14.449643 4.328433 24 C 2.458210 6.738664 8.669538 5.389340 5.515951 25 C 6.440658 1.321884 1.355363 11.802686 4.085027 26 C 3.736018 7.974272 9.821094 4.831786 6.818797 27 C 2.841327 6.461735 8.566130 4.832345 5.546824 28 C 4.873826 8.820962 10.747512 3.509325 7.912044 29 C 4.223924 7.475480 9.609591 3.509791 6.840996 30 C 5.069627 8.599505 10.651962 2.595179 7.922523 31 C 6.470770 9.730476 11.798573 1.159993 9.244005 32 H 3.327948 4.961065 5.978734 10.940129 2.140768 33 H 2.963619 2.720377 4.198928 9.367962 2.164682 34 H 3.990755 3.305020 3.917091 10.997406 2.197735 35 H 2.808371 5.334545 7.110488 9.347142 2.829929 36 H 4.068584 5.512317 6.830492 11.091615 2.771294 37 H 3.275036 6.411616 7.883657 10.194451 3.500352 38 H 3.769365 1.992636 4.082508 9.652588 1.934926 39 H 5.246926 3.540012 4.826490 11.463849 2.713404 40 H 7.577856 5.922400 5.387615 15.027208 4.725770 41 H 7.554732 5.218245 5.569428 13.929824 4.711392 42 H 6.374961 3.227742 2.152822 12.896768 3.924981 43 H 3.356717 7.350443 8.732375 7.730769 5.807821 44 H 7.161896 2.101101 2.150388 12.001379 4.923954 45 H 4.090999 8.430906 10.131166 5.633759 7.126033 46 H 2.472416 5.646630 7.817495 5.650010 4.744150 47 H 5.836491 9.802011 11.669116 3.492049 8.899938 48 H 4.856344 7.559964 9.748323 3.492513 7.153981 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528213 0.000000 14 C 1.532140 3.910885 3.075550 0.000000 15 C 1.507525 2.900553 3.870907 2.495294 0.000000 16 C 3.166988 3.088381 1.393891 3.838029 4.492069 17 C 3.567035 3.638499 1.394848 3.628267 4.912624 18 C 3.672783 4.411530 5.890140 4.293269 2.217669 19 C 4.447796 4.387819 2.448942 4.861085 5.831806 20 C 4.744607 4.798041 2.438513 4.689405 6.168571 21 C 4.829766 2.528396 3.456410 6.032861 5.414009 22 C 3.915461 4.551051 6.181976 4.770535 2.436318 23 C 5.075496 5.073338 2.792495 5.193702 6.529353 24 C 4.941010 5.523344 7.021049 5.352722 3.585949 25 C 5.612394 3.475148 4.082734 6.531265 6.171753 26 C 6.160043 6.702872 8.326527 6.588470 4.722502 27 C 5.225869 5.709999 7.008849 5.442188 4.126443 28 C 7.353915 7.816489 9.424267 7.674037 5.972481 29 C 6.587252 6.980359 8.277326 6.710065 5.511137 30 C 7.538296 7.938096 9.403700 7.727698 6.302803 31 C 8.919003 9.261719 10.705432 9.041701 7.719909 32 H 1.093370 2.820469 2.635071 2.149385 2.110277 33 H 2.842352 1.091645 3.462447 4.184144 2.624526 34 H 2.746415 1.088995 2.863255 4.224679 3.072328 35 H 2.167545 4.191446 3.541571 1.090542 2.755585 36 H 2.171109 4.245534 2.704412 1.092563 3.447502 37 H 2.163677 4.706012 4.018101 1.092474 2.726292 38 H 3.224472 2.424242 2.713663 3.780683 3.754851 39 H 3.754616 3.880255 2.130405 3.633740 4.938846 40 H 5.160709 5.067992 3.424297 5.641664 6.474507 41 H 5.625660 5.706049 3.422494 5.392148 7.024241 42 H 4.987948 2.864164 3.752809 6.272091 5.569073 43 H 4.950316 5.421669 7.181541 5.813786 3.495956 44 H 6.467528 4.458258 4.880708 7.254563 7.021159 45 H 6.338554 6.920618 8.607335 6.861641 4.845961 46 H 4.582881 5.062787 6.147747 4.727746 3.726426 47 H 8.289240 8.742239 10.415553 8.629897 6.866059 48 H 7.054421 7.379852 8.513115 7.064640 6.144330 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630543 6.796697 0.000000 19 C 1.383864 2.783043 7.992285 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512206 4.146636 6.838967 4.231657 4.779732 22 C 6.655538 7.280627 1.367524 8.010956 8.550800 23 C 2.364913 2.384077 8.635265 1.385968 1.384972 24 C 7.900527 7.769770 1.475712 9.254046 9.142611 25 C 4.684369 4.172368 7.311612 5.295837 4.835219 26 C 9.124099 9.134305 2.510020 10.489374 10.501550 27 C 8.073691 7.529189 2.484021 9.380164 8.907317 28 C 10.313380 10.123060 3.780480 11.671349 11.503171 29 C 9.392473 8.694723 3.763646 10.680727 10.061199 30 C 10.434958 9.928171 4.269689 11.759682 11.305408 31 C 11.782690 11.147548 5.704852 13.092398 12.514323 32 H 2.751625 3.851068 4.310075 3.981711 4.821290 33 H 4.138235 4.472330 3.619648 5.461279 5.724298 34 H 2.923693 4.160121 4.698699 4.202667 5.157709 35 H 4.564445 3.834095 4.110042 5.586327 4.990236 36 H 3.375792 3.006440 5.356516 4.162752 3.855255 37 H 4.557384 4.631738 4.321675 5.525834 5.585488 38 H 3.997454 2.872388 4.913071 5.045456 4.186741 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865428 8.647405 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413454 4.633276 7.090465 4.060003 5.146766 43 H 7.572823 8.317696 2.212356 8.917977 9.575031 44 H 5.568836 4.711395 8.037551 6.063833 5.265442 45 H 9.262022 9.535381 2.740325 10.627904 10.875469 46 H 7.296731 6.558382 2.673252 8.561042 7.928156 47 H 11.252745 11.158068 4.654797 12.618368 12.535895 48 H 9.717802 8.765440 4.630817 10.952210 10.099605 21 22 23 24 25 21 C 0.000000 22 C 6.887793 0.000000 23 C 4.793453 8.844261 0.000000 24 C 7.842889 2.537895 9.783397 0.000000 25 C 2.091282 7.716055 5.337613 8.015670 0.000000 26 C 8.968584 3.031575 11.090635 1.400531 9.218935 27 C 7.911736 3.763483 9.721586 1.400280 7.722700 28 C 9.999019 4.411666 12.189178 2.421699 10.037917 29 C 9.059506 4.946474 10.951933 2.422017 8.677932 30 C 10.040922 5.207934 12.127687 2.794162 9.793553 31 C 11.272909 6.619140 13.399383 4.229347 10.874123 32 H 4.832728 4.221108 4.846559 5.693977 5.970460 33 H 3.238956 3.841554 6.110558 4.617337 3.884536 34 H 2.644531 4.519167 5.146466 5.957240 4.136236 35 H 6.343428 4.880600 5.735342 4.918562 6.513552 36 H 6.019913 5.791773 4.337563 6.413333 6.495710 37 H 6.910567 4.657021 5.955677 5.393456 7.551914 38 H 3.704691 5.656260 5.087371 5.588699 3.184524 39 H 4.595967 7.261577 3.369160 7.389758 4.182979 40 H 4.722148 8.516170 2.161388 9.973683 6.026388 41 H 5.584177 9.420607 2.144251 9.811967 5.309055 42 H 1.080325 6.935521 4.875577 8.213504 3.150641 43 H 7.626807 1.079885 9.814510 2.942675 8.520638 44 H 3.135540 8.553157 5.900921 8.605754 1.080410 45 H 9.184294 2.744575 11.344292 2.162199 9.659414 46 H 7.221929 4.025501 8.807303 2.146580 6.913735 47 H 10.899175 5.074823 13.184701 3.404353 11.000479 48 H 9.326862 5.884767 11.093187 3.404988 8.707342 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719986 3.720277 2.453950 2.454145 1.435186 32 H 6.803836 6.149332 8.073743 7.527800 8.391042 33 H 5.757492 4.828182 6.832115 6.066772 6.965404 34 H 7.023416 6.362473 8.230674 7.672558 8.517310 35 H 6.212356 4.762285 7.163722 5.942849 7.048795 36 H 7.669803 6.423057 8.738868 7.661735 8.736522 37 H 6.492491 5.654687 7.606941 6.901313 7.786415 38 H 6.948191 5.177793 7.789852 6.254134 7.489426 39 H 8.782797 6.971167 9.663800 8.044037 9.336567 40 H 11.150996 10.207367 12.381702 11.535187 12.558731 41 H 11.193709 9.449241 12.122573 10.524503 11.819407 42 H 9.270863 8.448367 10.383486 9.653751 10.558091 43 H 2.929473 4.299327 4.257899 5.300028 5.282884 44 H 9.812773 8.162243 10.524476 8.998371 10.153240 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872868 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279784 3.311411 0.000000 34 H 9.881611 2.593500 1.778245 0.000000 35 H 8.298142 3.058454 4.283789 4.731117 0.000000 36 H 10.024223 2.492586 4.743923 4.530582 1.775881 37 H 9.105314 2.474358 4.898114 4.856638 1.774419 38 H 8.656433 4.034875 2.572683 3.479117 3.481533 39 H 10.486975 4.306984 4.508517 4.617262 3.520157 40 H 13.918160 4.511761 6.141408 4.678067 6.461845 41 H 12.964764 5.797287 6.571443 6.157521 5.546188 42 H 11.838317 4.756450 3.632046 2.540600 6.742323 43 H 6.622798 5.156436 4.671915 5.293412 5.938703 44 H 11.138637 6.907498 4.774808 5.187902 7.120414 45 H 4.583631 6.828206 6.012168 7.076311 6.644609 46 H 4.597357 5.589831 4.283171 5.827495 3.960742 47 H 2.675804 8.947583 7.746687 9.088696 8.163789 48 H 2.675812 8.059972 6.517520 8.175614 6.188173 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980063 4.815708 0.000000 39 H 3.152523 4.691454 2.393578 0.000000 40 H 4.970572 6.179406 6.022926 4.948347 0.000000 41 H 4.520223 6.286855 4.733690 2.493944 4.298061 42 H 6.245989 7.042939 4.522067 5.254084 4.318867 43 H 6.830354 5.623634 6.644747 8.319407 9.355916 44 H 7.183427 8.308051 3.708368 4.557568 6.825306 45 H 7.949696 6.655131 7.500138 9.294513 11.201761 46 H 5.631596 5.100276 4.219213 5.944310 9.440551 47 H 9.706786 8.492884 8.836121 10.724638 13.291462 48 H 7.932167 7.349044 6.309526 8.009302 11.863953 41 42 43 44 45 41 H 0.000000 42 H 6.041932 0.000000 43 H 10.463811 7.606568 0.000000 44 H 5.539633 4.166564 9.360727 0.000000 45 H 11.637219 9.364671 2.295286 10.334981 0.000000 46 H 8.426112 7.827818 4.765958 7.323198 4.294920 47 H 13.175591 11.237039 4.714677 11.497294 2.454836 48 H 10.460073 10.014683 6.315957 8.904568 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9298416431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8877247572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2445 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000003423 -0.000002348 2 9 0.000000346 -0.000002259 -0.000000344 3 9 -0.000000602 0.000002006 0.000000351 4 8 -0.000000577 0.000001712 0.000000326 5 7 -0.000000091 -0.000000945 0.000003600 6 7 -0.000000280 -0.000000547 -0.000001402 7 7 0.000000019 0.000000565 0.000004103 8 7 0.000000250 -0.000000877 0.000005332 9 7 -0.000000575 0.000001841 -0.000000482 10 6 0.000000034 0.000000089 0.000000502 11 6 0.000000073 -0.000000263 -0.000001693 12 6 0.000000299 -0.000001393 0.000001265 13 6 -0.000000202 0.000000607 0.000000293 14 6 -0.000000288 0.000001149 -0.000003079 15 6 0.000000425 -0.000001178 -0.000002069 16 6 0.000000583 -0.000000438 -0.000000116 17 6 -0.000000475 0.000002448 0.000000504 18 6 0.000000306 -0.000001333 -0.000001628 19 6 -0.000000489 -0.000000163 -0.000000371 20 6 -0.000000357 0.000002863 0.000000607 21 6 0.000000696 -0.000001760 0.000004145 22 6 0.000000603 -0.000003399 -0.000002157 23 6 0.000000119 0.000001503 0.000000902 24 6 0.000000100 -0.000000888 -0.000001613 25 6 -0.000000019 0.000000841 0.000005728 26 6 0.000000309 -0.000001660 -0.000002141 27 6 -0.000000222 0.000000880 -0.000000814 28 6 -0.000000052 -0.000001079 -0.000001875 29 6 -0.000000124 0.000001516 -0.000000414 30 6 -0.000000119 0.000000625 -0.000001041 31 6 0.000000042 0.000001469 -0.000000895 32 1 0.000000258 -0.000001488 -0.000002099 33 1 0.000000294 -0.000001456 0.000001621 34 1 0.000000419 -0.000002522 0.000001035 35 1 -0.000000473 0.000002150 -0.000002652 36 1 -0.000000417 0.000001714 -0.000003075 37 1 -0.000000198 0.000000663 -0.000004466 38 1 -0.000000123 0.000001845 0.000001896 39 1 -0.000000470 0.000003438 0.000000849 40 1 0.000000305 -0.000001176 -0.000000137 41 1 -0.000000747 0.000004229 0.000000952 42 1 0.000000459 -0.000002826 0.000003757 43 1 0.000000741 -0.000004366 -0.000002326 44 1 -0.000000170 0.000001638 0.000006579 45 1 0.000000466 -0.000003065 -0.000002496 46 1 -0.000000313 0.000001627 -0.000000479 47 1 0.000000276 -0.000001812 -0.000002111 48 1 -0.000000512 0.000002901 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000083 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= -1.82D-12 DEPred=-4.89D-11 R= 3.72D-02 Trust test= 3.72D-02 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00188 0.00306 0.00350 0.00510 0.00606 Eigenvalues --- 0.00777 0.00927 0.01193 0.01489 0.01528 Eigenvalues --- 0.01739 0.01863 0.01964 0.02098 0.02101 Eigenvalues --- 0.02147 0.02162 0.02175 0.02197 0.02207 Eigenvalues --- 0.02212 0.02218 0.02227 0.02250 0.02261 Eigenvalues --- 0.02269 0.02280 0.02288 0.02319 0.02484 Eigenvalues --- 0.02518 0.02710 0.03060 0.03752 0.03962 Eigenvalues --- 0.04954 0.05234 0.05309 0.05569 0.05612 Eigenvalues --- 0.05699 0.06032 0.06517 0.06600 0.07040 Eigenvalues --- 0.07661 0.08312 0.08574 0.09293 0.12204 Eigenvalues --- 0.14447 0.15284 0.15520 0.15901 0.15988 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16013 Eigenvalues --- 0.16032 0.16097 0.16152 0.16439 0.17158 Eigenvalues --- 0.17587 0.19515 0.20600 0.21975 0.22137 Eigenvalues --- 0.22814 0.22950 0.23273 0.23941 0.24083 Eigenvalues --- 0.24292 0.24704 0.24825 0.25022 0.25246 Eigenvalues --- 0.25481 0.25849 0.26240 0.26687 0.27333 Eigenvalues --- 0.28627 0.29292 0.29774 0.30277 0.31955 Eigenvalues --- 0.32531 0.32650 0.33937 0.34501 0.34528 Eigenvalues --- 0.34618 0.34661 0.34766 0.34989 0.35013 Eigenvalues --- 0.35433 0.35489 0.35543 0.35582 0.35650 Eigenvalues --- 0.35732 0.35798 0.36013 0.36059 0.36245 Eigenvalues --- 0.36538 0.40283 0.41438 0.41988 0.42591 Eigenvalues --- 0.42965 0.43493 0.44174 0.45718 0.46306 Eigenvalues --- 0.46595 0.46832 0.47550 0.47620 0.47878 Eigenvalues --- 0.47937 0.49169 0.49870 0.50184 0.51994 Eigenvalues --- 0.52411 0.53532 0.55229 0.56446 0.61177 Eigenvalues --- 0.63975 0.65726 1.28829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.03118051D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53991 0.46009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83770 0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.07772 A74 2.09796 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84317 0.00000 0.00001 0.00000 0.00001 -2.84315 D6 -0.75742 0.00000 0.00001 0.00001 0.00001 -0.75740 D7 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D43 1.20083 0.00000 -0.00000 -0.00000 -0.00000 1.20082 D44 -0.90637 -0.00000 -0.00000 -0.00000 -0.00000 -0.90637 D45 -0.88801 0.00000 -0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 0.00000 -0.00000 -0.00000 -0.00000 -2.97216 D47 1.20383 0.00000 -0.00000 -0.00000 -0.00000 1.20383 D48 -3.07150 -0.00000 -0.00000 -0.00000 -0.00001 -3.07150 D49 0.06366 -0.00000 -0.00001 -0.00000 -0.00001 0.06365 D50 1.14882 -0.00000 -0.00000 -0.00000 -0.00001 1.14882 D51 -1.99921 -0.00000 -0.00001 -0.00000 -0.00001 -1.99922 D52 -0.96987 -0.00000 -0.00000 -0.00000 -0.00001 -0.96988 D53 2.16528 -0.00000 -0.00001 -0.00000 -0.00001 2.16527 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 0.00000 -0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 -0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 -0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 -0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92628 -0.00000 -0.00003 -0.00000 -0.00004 -2.92632 D90 0.21694 -0.00000 -0.00003 -0.00000 -0.00004 0.21690 D91 0.22999 -0.00000 -0.00004 -0.00001 -0.00004 0.22994 D92 -2.90998 -0.00000 -0.00004 -0.00001 -0.00004 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 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=-3.220939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701334 2.596187 2 9 0 -3.549685 -0.999794 1.766535 3 9 0 -6.991867 -0.956862 -1.398963 4 8 0 -0.814835 0.236476 -1.265657 5 7 0 -2.119178 2.019124 0.700676 6 7 0 1.555770 -1.052695 0.249861 7 7 0 -1.848933 2.725756 -0.421599 8 7 0 -3.658750 3.572150 0.623517 9 7 0 8.633147 0.990335 -1.670463 10 6 0 -1.514148 -0.222372 -0.134594 11 6 0 -0.878718 -1.580861 0.288810 12 6 0 -1.367172 0.817513 1.004014 13 6 0 -2.998763 -0.433024 -0.467693 14 6 0 -0.818948 -2.561859 -0.886573 15 6 0 0.489497 -1.408409 0.897809 16 6 0 -3.943044 -0.806076 0.487346 17 6 0 -3.470917 -0.247505 -1.767021 18 6 0 2.659020 -0.984277 1.074835 19 6 0 -5.286140 -0.988389 0.208173 20 6 0 -4.810077 -0.419808 -2.100272 21 6 0 -3.203766 2.529761 1.300529 22 6 0 2.417579 -1.300392 2.383230 23 6 0 -5.695402 -0.787347 -1.100641 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799266 3.644584 -0.421972 26 6 0 5.152257 -0.726573 1.207347 27 6 0 3.990502 -0.017021 -0.785793 28 6 0 6.357686 -0.323870 0.655588 29 6 0 5.190535 0.387184 -1.349122 30 6 0 6.379746 0.236132 -0.627240 31 6 0 7.625944 0.652955 -1.204307 32 1 0 -1.530210 -1.997647 1.061664 33 1 0 -0.313020 1.081599 1.107501 34 1 0 -1.735186 0.429375 1.952605 35 1 0 -0.160319 -2.178869 -1.666833 36 1 0 -1.815100 -2.714645 -1.308512 37 1 0 -0.436396 -3.527077 -0.546710 38 1 0 -1.012714 1.183283 -1.366114 39 1 0 -2.758111 0.033302 -2.532457 40 1 0 -5.983042 -1.274839 0.985315 41 1 0 -5.163983 -0.273359 -3.113406 42 1 0 -3.613107 2.120647 2.212761 43 1 0 3.102493 -1.307217 3.218095 44 1 0 -2.866901 4.390552 -1.200589 45 1 0 5.152769 -1.174203 2.194894 46 1 0 3.064217 0.097117 -1.336116 47 1 0 7.280693 -0.446802 1.210495 48 1 0 5.210193 0.820083 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599899 4.266376 6.292658 0.000000 5 N 5.073730 3.506605 6.083426 2.957298 0.000000 6 N 2.560114 5.326234 8.705739 3.094919 4.810878 7 N 5.960644 4.643299 6.400522 2.824590 1.353463 8 N 7.159225 4.713922 5.975955 4.773213 2.188179 9 N 9.348039 12.813859 15.748217 9.486650 11.058625 10 C 3.851065 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372483 2.392313 3.829917 12 C 3.663058 2.940648 6.368665 2.407091 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920872 4.115331 6.398709 2.823898 5.019498 15 C 1.745048 4.151703 7.838996 3.014551 4.311848 16 C 5.234234 1.352251 3.588345 3.734384 3.369533 17 C 6.251300 3.613608 3.610504 2.745975 3.613078 18 C 2.534346 6.247137 9.962934 4.363005 5.656111 19 C 6.542563 2.333216 2.343797 4.864672 4.395150 20 C 7.400012 4.108183 2.353820 4.133915 4.586353 21 C 5.942855 3.576952 5.813218 4.189446 1.340487 22 C 1.715562 6.006572 10.146953 5.111247 5.867907 23 C 7.497675 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622055 11.115766 5.148916 6.606774 25 C 7.097825 5.188732 6.301247 4.032985 2.089253 26 C 4.705642 8.724170 12.422787 6.530651 7.789052 27 C 4.968936 8.020888 11.039552 4.835886 6.609362 28 C 6.079628 9.992351 13.521554 7.446491 8.794821 29 C 6.287199 9.382029 12.256420 6.007840 7.765101 30 C 6.759446 10.288405 13.446889 7.222850 8.784881 31 C 8.190483 11.681275 14.707474 8.451270 10.023112 32 H 2.775281 2.360261 6.080099 3.304466 4.075739 33 H 3.334532 3.904168 7.419210 2.568644 2.075251 34 H 3.346033 2.317230 6.386497 3.352830 2.059631 35 H 4.387964 4.966492 6.945149 2.534408 5.202439 36 H 4.787586 3.924973 5.467805 3.116325 5.151492 37 H 3.827546 4.629345 7.092710 3.850251 5.928582 38 H 5.212929 4.584271 6.350714 0.972466 2.488878 39 H 6.458438 4.491683 4.493320 2.328601 3.847710 40 H 6.948976 2.570443 2.608375 5.836207 5.085338 41 H 8.352830 5.191097 2.597624 4.752809 5.391988 42 H 5.822921 3.152823 5.825086 4.845598 2.128035 43 H 2.452447 6.815644 11.105677 6.150811 6.683396 44 H 8.043882 6.190788 6.756443 4.633741 3.130106 45 H 4.439305 8.714736 12.667092 7.041145 8.081537 46 H 4.898185 7.387379 10.111362 3.882194 5.891538 47 H 6.780267 10.858732 14.518105 8.493278 9.731304 48 H 7.108246 9.845513 12.366836 6.148318 8.026218 6 7 8 9 10 6 N 0.000000 7 N 5.130258 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612548 10.697913 12.767883 0.000000 10 C 3.203379 2.980925 4.424076 10.334270 0.000000 11 C 2.491427 4.471348 5.864651 10.046162 1.558375 12 C 3.551059 2.430197 3.603350 10.353216 1.548997 13 C 4.652166 3.361864 4.203301 11.780235 1.536037 14 C 3.034525 5.407028 6.926104 10.127916 2.553815 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509462 4.205392 4.389560 12.885799 2.574307 17 C 5.475740 3.644348 4.509958 12.167577 2.548410 18 C 1.379284 6.027048 7.802496 6.864834 4.411185 19 C 6.842339 5.099596 4.859982 14.184187 3.864219 20 C 6.815253 4.634748 4.967928 13.523812 3.842657 21 C 6.049055 2.199935 1.323606 12.300778 3.533925 22 C 2.314160 6.502312 7.984988 7.766154 4.791664 23 C 7.380634 5.253410 5.111349 14.449642 4.328432 24 C 2.458210 6.738666 8.669552 5.389341 5.515956 25 C 6.440661 1.321884 1.355363 11.802704 4.085029 26 C 3.736021 7.974253 9.821086 4.831787 6.818796 27 C 2.841323 6.461770 8.566176 4.832345 5.546837 28 C 4.873828 8.820950 10.747511 3.509326 7.912046 29 C 4.223921 7.475515 9.609639 3.509791 6.841009 30 C 5.069628 8.599516 10.651987 2.595179 7.922530 31 C 6.470770 9.730490 11.798600 1.159993 9.244013 32 H 3.327947 4.961068 5.978737 10.940127 2.140769 33 H 2.963635 2.720373 4.198928 9.367994 2.164683 34 H 3.990772 3.305019 3.917092 10.997438 2.197734 35 H 2.808371 5.334545 7.110481 9.347134 2.829927 36 H 4.068583 5.512325 6.830489 11.091607 2.771295 37 H 3.275030 6.411618 7.883656 10.194432 3.500352 38 H 3.769360 1.992635 4.082502 9.652589 1.934927 39 H 5.246928 3.540005 4.826465 11.463843 2.713404 40 H 7.577858 5.922417 5.387628 15.027214 4.725769 41 H 7.554734 5.218244 5.569404 13.929817 4.711392 42 H 6.374979 3.227743 2.152822 12.896812 3.924977 43 H 3.356717 7.350433 8.732380 7.730775 5.807821 44 H 7.161896 2.101101 2.150388 12.001389 4.923957 45 H 4.091005 8.430869 10.131138 5.633759 7.126028 46 H 2.472408 5.646692 7.817564 5.650009 4.744171 47 H 5.836494 9.801986 11.669102 3.492051 8.899936 48 H 4.856339 7.560019 9.748390 3.492513 7.153998 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838020 4.492071 17 C 3.567040 3.638494 1.394848 3.628273 4.912626 18 C 3.672784 4.411541 5.890143 4.293268 2.217670 19 C 4.447796 4.387818 2.448942 4.861078 5.831809 20 C 4.744611 4.798035 2.438513 4.689409 6.168574 21 C 4.829765 2.528396 3.456404 6.032857 5.414015 22 C 3.915461 4.551055 6.181978 4.770537 2.436318 23 C 5.075498 5.073334 2.792495 5.193700 6.529356 24 C 4.941010 5.523360 7.021052 5.352718 3.585949 25 C 5.612396 3.475148 4.082741 6.531267 6.171752 26 C 6.160047 6.702873 8.326528 6.588480 4.722504 27 C 5.225865 5.710038 7.008857 5.442166 4.126441 28 C 7.353917 7.816495 9.424268 7.674043 5.972482 29 C 6.587248 6.980398 8.277334 6.710044 5.511135 30 C 7.538296 7.938119 9.403705 7.727691 6.302803 31 C 8.919003 9.261744 10.705436 9.041692 7.719909 32 H 1.093370 2.820467 2.635076 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184147 2.624528 34 H 2.746416 1.088995 2.863250 4.224678 3.072338 35 H 2.167545 4.191447 3.541565 1.090542 2.755587 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713669 3.780687 3.754844 39 H 3.754622 3.880248 2.130405 3.633752 4.938848 40 H 5.160707 5.067991 3.424296 5.641653 6.474508 41 H 5.625667 5.706042 3.422494 5.392156 7.024245 42 H 4.987948 2.864166 3.752797 6.272085 5.569083 43 H 4.950316 5.421673 7.181543 5.813787 3.495956 44 H 6.467530 4.458258 4.880718 7.254566 7.021156 45 H 6.338562 6.920605 8.607334 6.861664 4.845967 46 H 4.582873 5.062844 6.147759 4.727707 3.726421 47 H 8.289244 8.742237 10.415552 8.629910 6.866062 48 H 7.054415 7.379902 8.513125 7.064609 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512208 4.146617 6.838981 4.231655 4.779711 22 C 6.655542 7.280628 1.367524 8.010961 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900531 7.769770 1.475712 9.254051 9.142611 25 C 4.684385 4.172364 7.311612 5.295853 4.835218 26 C 9.124101 9.134304 2.510020 10.489377 10.501550 27 C 8.073700 7.529190 2.484021 9.380171 8.907316 28 C 10.313383 10.123058 3.780481 11.671352 11.503169 29 C 9.392483 8.694723 3.763646 10.680734 10.061197 30 C 10.434965 9.928171 4.269690 11.759688 11.305406 31 C 11.782697 11.147547 5.704853 13.092403 12.514320 32 H 2.751626 3.851077 4.310075 3.981715 4.821300 33 H 4.138235 4.472327 3.619659 5.461279 5.724295 34 H 2.923689 4.160113 4.698717 4.202662 5.157701 35 H 4.564434 3.834092 4.110045 5.586316 4.990232 36 H 3.375779 3.006450 5.356517 4.162740 3.855262 37 H 4.557378 4.631747 4.321671 5.525830 5.585496 38 H 3.997461 2.872393 4.913062 5.045464 4.186748 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413447 4.633252 7.090487 4.059990 5.146737 43 H 7.572827 8.317697 2.212357 8.917984 9.575034 44 H 5.568855 4.711396 8.037546 6.063854 5.265446 45 H 9.262022 9.535382 2.740326 10.627907 10.875471 46 H 7.296744 6.558386 2.673253 8.561052 7.928155 47 H 11.252746 11.158066 4.654797 12.618369 12.535893 48 H 9.717814 8.765441 4.630817 10.952218 10.099602 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793440 8.844265 0.000000 24 C 7.842909 2.537896 9.783398 0.000000 25 C 2.091282 7.716049 5.337621 8.015675 0.000000 26 C 8.968585 3.031573 11.090636 1.400531 9.218916 27 C 7.911784 3.763487 9.721588 1.400280 7.722737 28 C 9.999026 4.411665 12.189179 2.421699 10.037905 29 C 9.059557 4.946478 10.951935 2.422017 8.677971 30 C 10.040953 5.207936 12.127688 2.794162 9.793566 31 C 11.272942 6.619143 13.399384 4.229348 10.874139 32 H 4.832729 4.221107 4.846567 5.693976 5.970465 33 H 3.238957 3.841554 6.110555 4.617357 3.884533 34 H 2.644532 4.519180 5.146458 5.957263 4.136236 35 H 6.343422 4.880604 5.735334 4.918560 6.513549 36 H 6.019907 5.791774 4.337560 6.413330 6.495716 37 H 6.910566 4.657021 5.955679 5.393446 7.551916 38 H 3.704686 5.656247 5.087379 5.588693 3.184521 39 H 4.595943 7.261576 3.369160 7.389756 4.182964 40 H 4.722151 8.516176 2.161388 9.973687 6.026409 41 H 5.584152 9.420609 2.144251 9.811966 5.309046 42 H 1.080325 6.935541 4.875552 8.213533 3.150641 43 H 7.626818 1.079885 9.814514 2.942677 8.520632 44 H 3.135540 8.553147 5.900936 8.605753 1.080410 45 H 9.184275 2.744569 11.344295 2.162199 9.659377 46 H 7.221999 4.025507 8.807307 2.146580 6.913799 47 H 10.899170 5.074820 13.184701 3.404353 11.000453 48 H 9.326929 5.884772 11.093188 3.404988 8.707402 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757492 4.828232 6.832122 6.066821 6.965433 34 H 7.023425 6.362515 8.230688 7.672600 8.517339 35 H 6.212370 4.762261 7.163732 5.942827 7.048789 36 H 7.669814 6.423039 8.738875 7.661717 8.736517 37 H 6.492502 5.654651 7.606945 6.901279 7.786399 38 H 6.948174 5.177806 7.789838 6.254147 7.489425 39 H 8.782794 6.971165 9.663797 8.044034 9.336564 40 H 11.150999 10.207375 12.381706 11.535195 12.558738 41 H 11.193709 9.449237 12.122571 10.524497 11.819403 42 H 9.270875 8.448421 10.383504 9.653808 10.558130 43 H 2.929469 4.299335 4.257898 5.300036 5.282889 44 H 9.812748 8.162275 10.524456 8.998404 10.153246 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279815 3.311407 0.000000 34 H 9.881642 2.593497 1.778245 0.000000 35 H 8.298135 3.058454 4.283795 4.731118 0.000000 36 H 10.024216 2.492585 4.743926 4.530577 1.775881 37 H 9.105297 2.474359 4.898116 4.856639 1.774419 38 H 8.656434 4.034876 2.572679 3.479115 3.481533 39 H 10.486971 4.306994 4.508513 4.617254 3.520160 40 H 13.918166 4.511761 6.141407 4.678063 6.461832 41 H 12.964758 5.797299 6.571439 6.157511 5.546187 42 H 11.838359 4.756451 3.632051 2.540603 6.742316 43 H 6.622803 5.156435 4.671913 5.293425 5.938707 44 H 11.138646 6.907504 4.774804 5.187902 7.120411 45 H 4.583631 6.828213 6.012147 7.076305 6.644637 46 H 4.597356 5.589825 4.283246 5.827551 3.960696 47 H 2.675805 8.947585 7.746682 9.088701 8.163806 48 H 2.675812 8.059967 6.517584 8.175666 6.188138 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815710 0.000000 39 H 3.152543 4.691467 2.393580 0.000000 40 H 4.970556 6.179398 6.022935 4.948347 0.000000 41 H 4.520236 6.286867 4.733695 2.493945 4.298062 42 H 6.245977 7.042937 4.522061 5.254057 4.318858 43 H 6.830354 5.623634 6.644733 8.319406 9.355923 44 H 7.183436 8.308054 3.708366 4.557557 6.825332 45 H 7.949718 6.655161 7.500113 9.294511 11.201763 46 H 5.631563 5.100219 4.219244 5.944309 9.440561 47 H 9.706800 8.492898 8.836101 10.724634 13.291464 48 H 7.932138 7.348995 6.309550 8.009299 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041898 0.000000 43 H 10.463813 7.606590 0.000000 44 H 5.539632 4.166563 9.360715 0.000000 45 H 11.637222 9.364664 2.295270 10.334936 0.000000 46 H 8.426107 7.827890 4.765968 7.323258 4.294920 47 H 13.175589 11.237046 4.714671 11.497259 2.454835 48 H 10.460065 10.014754 6.315967 8.904626 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292472158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871303462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2453 656. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1295 818. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000003477 -0.000002311 2 9 0.000000375 -0.000002269 -0.000000408 3 9 -0.000000366 0.000001999 0.000000450 4 8 -0.000000297 0.000001669 0.000000586 5 7 0.000000238 -0.000000935 0.000003367 6 7 0.000000019 -0.000000395 -0.000001594 7 7 0.000000023 0.000000544 0.000004177 8 7 0.000000253 -0.000000757 0.000005620 9 7 -0.000000343 0.000001932 -0.000000566 10 6 -0.000000036 0.000000166 0.000000179 11 6 0.000000027 -0.000000365 -0.000001721 12 6 0.000000244 -0.000001287 0.000001486 13 6 -0.000000146 0.000000655 0.000000222 14 6 -0.000000268 0.000001149 -0.000003071 15 6 0.000000215 -0.000001243 -0.000001871 16 6 0.000000102 -0.000000556 -0.000000070 17 6 -0.000000361 0.000002384 0.000000647 18 6 0.000000174 -0.000001537 -0.000001824 19 6 0.000000072 -0.000000161 0.000000064 20 6 -0.000000498 0.000002873 0.000000655 21 6 0.000000413 -0.000001693 0.000004104 22 6 0.000000534 -0.000003244 -0.000002132 23 6 -0.000000252 0.000001582 0.000000393 24 6 0.000000113 -0.000000797 -0.000001557 25 6 -0.000000073 0.000000703 0.000005588 26 6 0.000000293 -0.000001750 -0.000002012 27 6 -0.000000165 0.000000894 -0.000000862 28 6 0.000000158 -0.000001079 -0.000001771 29 6 -0.000000306 0.000001598 -0.000000554 30 6 -0.000000142 0.000000608 -0.000001026 31 6 -0.000000243 0.000001339 -0.000000774 32 1 0.000000214 -0.000001385 -0.000002174 33 1 0.000000286 -0.000001491 0.000001618 34 1 0.000000474 -0.000002554 0.000001075 35 1 -0.000000437 0.000002167 -0.000002712 36 1 -0.000000369 0.000001742 -0.000003042 37 1 -0.000000219 0.000000697 -0.000004428 38 1 -0.000000261 0.000001781 0.000001910 39 1 -0.000000561 0.000003379 0.000000799 40 1 0.000000194 -0.000001163 -0.000000187 41 1 -0.000000724 0.000004210 0.000000936 42 1 0.000000578 -0.000002842 0.000003742 43 1 0.000000718 -0.000004360 -0.000002306 44 1 -0.000000136 0.000001620 0.000006560 45 1 0.000000480 -0.000003089 -0.000002615 46 1 -0.000000293 0.000001660 -0.000000441 47 1 0.000000272 -0.000001852 -0.000002156 48 1 -0.000000512 0.000002930 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000024 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 DE= -2.23D-11 DEPred=-3.22D-11 R= 6.92D-01 Trust test= 6.92D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00312 0.00365 0.00485 0.00607 Eigenvalues --- 0.00781 0.00934 0.01182 0.01494 0.01533 Eigenvalues --- 0.01736 0.01864 0.01964 0.02099 0.02102 Eigenvalues --- 0.02146 0.02160 0.02175 0.02196 0.02206 Eigenvalues --- 0.02213 0.02218 0.02227 0.02250 0.02260 Eigenvalues --- 0.02270 0.02280 0.02287 0.02318 0.02477 Eigenvalues --- 0.02515 0.02709 0.03047 0.03788 0.03955 Eigenvalues --- 0.04954 0.05248 0.05298 0.05570 0.05612 Eigenvalues --- 0.05698 0.06049 0.06526 0.06602 0.06946 Eigenvalues --- 0.07667 0.08348 0.08512 0.09300 0.12210 Eigenvalues --- 0.14611 0.15254 0.15434 0.15909 0.15987 Eigenvalues --- 0.15992 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16030 0.16101 0.16155 0.16443 0.17144 Eigenvalues --- 0.17569 0.19501 0.20603 0.21985 0.22182 Eigenvalues --- 0.22845 0.23093 0.23261 0.23943 0.24049 Eigenvalues --- 0.24295 0.24697 0.24825 0.25021 0.25244 Eigenvalues --- 0.25528 0.25863 0.26235 0.26689 0.27398 Eigenvalues --- 0.28586 0.29322 0.29767 0.30318 0.31959 Eigenvalues --- 0.32522 0.32751 0.33880 0.34506 0.34528 Eigenvalues --- 0.34621 0.34659 0.34707 0.34971 0.35029 Eigenvalues --- 0.35425 0.35490 0.35544 0.35584 0.35658 Eigenvalues --- 0.35741 0.35799 0.36015 0.36061 0.36238 Eigenvalues --- 0.36463 0.40356 0.41456 0.41991 0.42606 Eigenvalues --- 0.42977 0.43488 0.44285 0.45809 0.46233 Eigenvalues --- 0.46577 0.46834 0.47551 0.47626 0.47865 Eigenvalues --- 0.47971 0.49193 0.49970 0.50251 0.51992 Eigenvalues --- 0.52421 0.53539 0.55254 0.56455 0.61156 Eigenvalues --- 0.63826 0.65588 1.28792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.18552901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75433 0.24567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 -0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 -0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 0.00000 2.07387 A47 2.20546 0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 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3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.571769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701332 2.596192 2 9 0 -3.549688 -0.999797 1.766535 3 9 0 -6.991864 -0.956863 -1.398968 4 8 0 -0.814833 0.236474 -1.265653 5 7 0 -2.119178 2.019126 0.700675 6 7 0 1.555769 -1.052694 0.249864 7 7 0 -1.848924 2.725760 -0.421597 8 7 0 -3.658755 3.572147 0.623502 9 7 0 8.633144 0.990337 -1.670469 10 6 0 -1.514148 -0.222372 -0.134590 11 6 0 -0.878718 -1.580860 0.288816 12 6 0 -1.367175 0.817515 1.004017 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818950 -2.561862 -0.886564 15 6 0 0.489497 -1.408408 0.897814 16 6 0 -3.943044 -0.806078 0.487345 17 6 0 -3.470914 -0.247505 -1.767020 18 6 0 2.659021 -0.984276 1.074836 19 6 0 -5.286140 -0.988391 0.208170 20 6 0 -4.810073 -0.419808 -2.100273 21 6 0 -3.203774 2.529758 1.300518 22 6 0 2.417582 -1.300390 2.383232 23 6 0 -5.695400 -0.787347 -1.100644 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799260 3.644584 -0.421978 26 6 0 5.152260 -0.726588 1.207339 27 6 0 3.990498 -0.017005 -0.785787 28 6 0 6.357688 -0.323884 0.655578 29 6 0 5.190530 0.387200 -1.349117 30 6 0 6.379744 0.236133 -0.627243 31 6 0 7.625942 0.652956 -1.204311 32 1 0 -1.530210 -1.997644 1.061672 33 1 0 -0.313022 1.081600 1.107507 34 1 0 -1.735192 0.429377 1.952607 35 1 0 -0.160321 -2.178874 -1.666826 36 1 0 -1.815103 -2.714648 -1.308501 37 1 0 -0.436398 -3.527079 -0.546698 38 1 0 -1.012709 1.183282 -1.366109 39 1 0 -2.758107 0.033303 -2.532455 40 1 0 -5.983043 -1.274841 0.985312 41 1 0 -5.163978 -0.273358 -3.113408 42 1 0 -3.613123 2.120642 2.212745 43 1 0 3.102497 -1.307215 3.218095 44 1 0 -2.866889 4.390553 -1.200595 45 1 0 5.152774 -1.174231 2.194880 46 1 0 3.064211 0.097145 -1.336104 47 1 0 7.280697 -0.446829 1.210479 48 1 0 5.210186 0.820112 -2.342797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073733 3.506609 6.083427 2.957298 0.000000 6 N 2.560114 5.326236 8.705738 3.094915 4.810878 7 N 5.960643 4.643306 6.400531 2.824592 1.353463 8 N 7.159230 4.713925 5.975946 4.773208 2.188179 9 N 9.348038 12.813860 15.748212 9.486646 11.058624 10 C 3.851066 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107309 6.372483 2.392313 3.829918 12 C 3.663061 2.940649 6.368664 2.407092 1.449619 13 C 5.014796 2.369919 4.133587 2.419611 2.855134 14 C 3.920871 4.115326 6.398707 2.823900 5.019499 15 C 1.745048 4.151705 7.838997 3.014549 4.311848 16 C 5.234238 1.352251 3.588345 3.734384 3.369536 17 C 6.251302 3.613608 3.610504 2.745974 3.613077 18 C 2.534346 6.247140 9.962934 4.363002 5.656112 19 C 6.542568 2.333216 2.343797 4.864672 4.395152 20 C 7.400015 4.108183 2.353820 4.133914 4.586352 21 C 5.942862 3.576952 5.813207 4.189442 1.340487 22 C 1.715562 6.006578 10.146956 5.111245 5.867910 23 C 7.497680 3.587469 1.341101 4.989526 4.889827 24 C 3.981616 7.622058 11.115764 5.148912 6.606775 25 C 7.097826 5.188739 6.301250 4.032983 2.089253 26 C 4.705642 8.724175 12.422786 6.530649 7.789060 27 C 4.968936 8.020887 11.039547 4.835880 6.609353 28 C 6.079628 9.992356 13.521552 7.446489 8.794828 29 C 6.287198 9.382028 12.256415 6.007834 7.765092 30 C 6.759445 10.288407 13.446885 7.222847 8.784880 31 C 8.190483 11.681277 14.707470 8.451266 10.023111 32 H 2.775281 2.360259 6.080102 3.304466 4.075739 33 H 3.334531 3.904169 7.419210 2.568646 2.075251 34 H 3.346039 2.317231 6.386496 3.352831 2.059631 35 H 4.387962 4.966488 6.945145 2.534409 5.202440 36 H 4.787585 3.924965 5.467801 3.116327 5.151492 37 H 3.827544 4.629339 7.092709 3.850253 5.928582 38 H 5.212926 4.584273 6.350716 0.972466 2.488877 39 H 6.458438 4.491683 4.493320 2.328600 3.847707 40 H 6.948982 2.570443 2.608375 5.836207 5.085341 41 H 8.352833 5.191097 2.597624 4.752808 5.391986 42 H 5.822931 3.152818 5.825067 4.845593 2.128035 43 H 2.452448 6.815651 11.105681 6.150809 6.683400 44 H 8.043882 6.190795 6.756451 4.633739 3.130106 45 H 4.439305 8.714744 12.667093 7.041145 8.081551 46 H 4.898184 7.387375 10.111357 3.882185 5.891519 47 H 6.780267 10.858739 14.518104 8.493276 9.731315 48 H 7.108245 9.845510 12.366830 6.148311 8.026203 6 7 8 9 10 6 N 0.000000 7 N 5.130254 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612548 10.697903 12.767882 0.000000 10 C 3.203378 2.980928 4.424073 10.334269 0.000000 11 C 2.491427 4.471349 5.864649 10.046162 1.558375 12 C 3.551060 2.430197 3.603350 10.353218 1.548997 13 C 4.652164 3.361870 4.203295 11.780232 1.536037 14 C 3.034526 5.407031 6.926099 10.127917 2.553815 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509462 4.205400 4.389557 12.885798 2.574307 17 C 5.475737 3.644354 4.509947 12.167572 2.548410 18 C 1.379284 6.027043 7.802499 6.864833 4.411184 19 C 6.842338 5.099605 4.859978 14.184185 3.864220 20 C 6.815251 4.634755 4.967916 13.523806 3.842657 21 C 6.049057 2.199935 1.323606 12.300781 3.533921 22 C 2.314160 6.502309 7.984994 7.766153 4.791665 23 C 7.380632 5.253418 5.111340 14.449638 4.328432 24 C 2.458210 6.738660 8.669554 5.389340 5.515955 25 C 6.440658 1.321884 1.355362 11.802696 4.085029 26 C 3.736020 7.974254 9.821098 4.831787 6.818797 27 C 2.841325 6.461753 8.566165 4.832345 5.546833 28 C 4.873827 8.820948 10.747522 3.509326 7.912046 29 C 4.223922 7.475498 9.609628 3.509791 6.841006 30 C 5.069628 8.599507 10.651987 2.595179 7.922529 31 C 6.470770 9.730480 11.798600 1.159993 9.244011 32 H 3.327947 4.961070 5.978735 10.940128 2.140769 33 H 2.963637 2.720370 4.198930 9.367997 2.164683 34 H 3.990776 3.305019 3.917093 10.997442 2.197734 35 H 2.808371 5.334548 7.110477 9.347135 2.829927 36 H 4.068584 5.512330 6.830482 11.091609 2.771295 37 H 3.275031 6.411621 7.883652 10.194435 3.500352 38 H 3.769355 1.992636 4.082498 9.652582 1.934927 39 H 5.246924 3.540008 4.826453 11.463835 2.713403 40 H 7.577858 5.922426 5.387626 15.027213 4.725769 41 H 7.554731 5.218250 5.569390 13.929809 4.711392 42 H 6.374983 3.227743 2.152822 12.896821 3.924971 43 H 3.356717 7.350429 8.732388 7.730773 5.807822 44 H 7.161890 2.101101 2.150388 12.001375 4.923957 45 H 4.091003 8.430875 10.131158 5.633760 7.126031 46 H 2.472411 5.646666 7.817542 5.650009 4.744164 47 H 5.836493 9.801989 11.669118 3.492051 8.899938 48 H 4.856341 7.559996 9.748371 3.492512 7.153993 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838016 4.492072 17 C 3.567041 3.638493 1.394848 3.628273 4.912626 18 C 3.672783 4.411544 5.890143 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861074 5.831810 20 C 4.744612 4.798034 2.438513 4.689408 6.168574 21 C 4.829763 2.528396 3.456396 6.032852 5.414016 22 C 3.915461 4.551059 6.181980 4.770536 2.436318 23 C 5.075499 5.073333 2.792495 5.193698 6.529357 24 C 4.941010 5.523363 7.021051 5.352718 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160045 6.702882 8.326528 6.588475 4.722504 27 C 5.225867 5.710033 7.008853 5.442173 4.126442 28 C 7.353916 7.816503 9.424267 7.674040 5.972482 29 C 6.587250 6.980394 8.277330 6.710050 5.511136 30 C 7.538296 7.938121 9.403702 7.727692 6.302803 31 C 8.919003 9.261746 10.705434 9.041694 7.719909 32 H 1.093370 2.820465 2.635077 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184148 2.624528 34 H 2.746416 1.088995 2.863249 4.224678 3.072342 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713671 3.780689 3.754840 39 H 3.754623 3.880246 2.130405 3.633754 4.938847 40 H 5.160706 5.067992 3.424296 5.641648 6.474510 41 H 5.625668 5.706041 3.422494 5.392156 7.024245 42 H 4.987944 2.864166 3.752784 6.272078 5.569087 43 H 4.950316 5.421677 7.181545 5.813786 3.495957 44 H 6.467530 4.458257 4.880721 7.254567 7.021153 45 H 6.338559 6.920617 8.607335 6.861655 4.845965 46 H 4.582876 5.062833 6.147753 4.727721 3.726423 47 H 8.289243 8.742247 10.415552 8.629904 6.866061 48 H 7.054417 7.379894 8.513119 7.064619 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796697 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512203 4.146606 6.838987 4.231648 4.779698 22 C 6.655546 7.280628 1.367524 8.010965 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900532 7.769767 1.475712 9.254051 9.142608 25 C 4.684390 4.172363 7.311610 5.295858 4.835217 26 C 9.124104 9.134301 2.510020 10.489379 10.501547 27 C 8.073698 7.529185 2.484021 9.380168 8.907311 28 C 10.313385 10.123055 3.780481 11.671353 11.503166 29 C 9.392480 8.694717 3.763646 10.680731 10.061191 30 C 10.434964 9.928166 4.269690 11.759687 11.305401 31 C 11.782696 11.147542 5.704853 13.092402 12.514314 32 H 2.751627 3.851080 4.310075 3.981717 4.821304 33 H 4.138235 4.472327 3.619662 5.461279 5.724295 34 H 2.923689 4.160112 4.698724 4.202661 5.157699 35 H 4.564429 3.834091 4.110044 5.586312 4.990229 36 H 3.375773 3.006451 5.356516 4.162734 3.855262 37 H 4.557375 4.631748 4.321671 5.525827 5.585496 38 H 3.997463 2.872395 4.913056 5.045466 4.186750 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413435 4.633236 7.090497 4.059974 5.146718 43 H 7.572832 8.317698 2.212356 8.917989 9.575035 44 H 5.568862 4.711397 8.037541 6.063862 5.265449 45 H 9.262026 9.535380 2.740326 10.627910 10.875469 46 H 7.296739 6.558379 2.673252 8.561047 7.928149 47 H 11.252749 11.158063 4.654797 12.618372 12.535890 48 H 9.717809 8.765433 4.630817 10.952213 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793429 8.844268 0.000000 24 C 7.842914 2.537896 9.783397 0.000000 25 C 2.091282 7.716050 5.337624 8.015671 0.000000 26 C 8.968600 3.031574 11.090636 1.400531 9.218921 27 C 7.911778 3.763486 9.721584 1.400280 7.722721 28 C 9.999039 4.411665 12.189178 2.421699 10.037907 29 C 9.059551 4.946477 10.951930 2.422017 8.677954 30 C 10.040956 5.207936 12.127685 2.794162 9.793559 31 C 11.272946 6.619143 13.399380 4.229348 10.874131 32 H 4.832726 4.221107 4.846569 5.693976 5.970465 33 H 3.238960 3.841556 6.110555 4.617360 3.884533 34 H 2.644533 4.519188 5.146456 5.957269 4.136237 35 H 6.343418 4.880603 5.735330 4.918561 6.513548 36 H 6.019899 5.791773 4.337557 6.413331 6.495716 37 H 6.910561 4.657020 5.955677 5.393447 7.551916 38 H 3.704682 5.656243 5.087381 5.588686 3.184519 39 H 4.595931 7.261575 3.369160 7.389751 4.182960 40 H 4.722146 8.516181 2.161388 9.973689 6.026415 41 H 5.584138 9.420610 2.144251 9.811962 5.309045 42 H 1.080325 6.935555 4.875534 8.213543 3.150641 43 H 7.626829 1.079885 9.814518 2.942676 8.520633 44 H 3.135540 8.553145 5.900942 8.605745 1.080410 45 H 9.184297 2.744571 11.344295 2.162199 9.659388 46 H 7.221981 4.025505 8.807301 2.146580 6.913772 47 H 10.899189 5.074821 13.184701 3.404353 11.000460 48 H 9.326916 5.884770 11.093181 3.404988 8.707377 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149330 8.073743 7.527797 8.391041 33 H 5.757501 4.828228 6.832130 6.066818 6.965436 34 H 7.023437 6.362514 8.230698 7.672599 8.517344 35 H 6.212364 4.762269 7.163728 5.942835 7.048790 36 H 7.669809 6.423045 8.738871 7.661723 8.736518 37 H 6.492495 5.654661 7.606940 6.901288 7.786402 38 H 6.948171 5.177793 7.789835 6.254135 7.489418 39 H 8.782790 6.971158 9.663791 8.044026 9.336557 40 H 11.151002 10.207373 12.381708 11.535193 12.558738 41 H 11.193705 9.449231 12.122566 10.524490 11.819396 42 H 9.270895 8.448419 10.383523 9.653807 10.558139 43 H 2.929470 4.299332 4.257899 5.300033 5.282887 44 H 9.812748 8.162255 10.524454 8.998383 10.153235 45 H 1.084261 3.402121 2.131750 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279818 3.311403 0.000000 34 H 9.881647 2.593495 1.778245 0.000000 35 H 8.298137 3.058454 4.283798 4.731119 0.000000 36 H 10.024218 2.492585 4.743927 4.530575 1.775881 37 H 9.105299 2.474359 4.898116 4.856639 1.774419 38 H 8.656426 4.034876 2.572679 3.479114 3.481535 39 H 10.486964 4.306997 4.508512 4.617251 3.520161 40 H 13.918165 4.511762 6.141407 4.678062 6.461826 41 H 12.964751 5.797303 6.571438 6.157509 5.546185 42 H 11.838368 4.756446 3.632055 2.540605 6.742310 43 H 6.622802 5.156436 4.671915 5.293434 5.938706 44 H 11.138633 6.907505 4.774803 5.187903 7.120411 45 H 4.583631 6.828210 6.012161 7.076322 6.644626 46 H 4.597356 5.589828 4.283233 5.827544 3.960713 47 H 2.675805 8.947584 7.746694 9.088715 8.163799 48 H 2.675812 8.059969 6.517576 8.175661 6.188150 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152547 4.691470 2.393580 0.000000 40 H 4.970548 6.179394 6.022937 4.948347 0.000000 41 H 4.520237 6.286868 4.733697 2.493945 4.298062 42 H 6.245965 7.042930 4.522057 5.254042 4.318845 43 H 6.830354 5.623633 6.644729 8.319404 9.355929 44 H 7.183438 8.308055 3.708365 4.557555 6.825342 45 H 7.949709 6.655148 7.500113 9.294508 11.201768 46 H 5.631575 5.100238 4.219226 5.944301 9.440557 47 H 9.706793 8.492889 8.836099 10.724629 13.291468 48 H 7.932148 7.349010 6.309535 8.009290 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041878 0.000000 43 H 10.463814 7.606607 0.000000 44 H 5.539633 4.166563 9.360713 0.000000 45 H 11.637219 9.364692 2.295276 10.334944 0.000000 46 H 8.426101 7.827877 4.765965 7.323228 4.294920 47 H 13.175584 11.237071 4.714673 11.497263 2.454835 48 H 10.460057 10.014745 6.315963 8.904595 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293139764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871970921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1277 787. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1350 251. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000567 -0.000003511 -0.000002312 2 9 0.000000403 -0.000002265 -0.000000364 3 9 -0.000000312 0.000002005 0.000000474 4 8 -0.000000238 0.000001678 0.000000680 5 7 0.000000172 -0.000000936 0.000003216 6 7 0.000000009 -0.000000407 -0.000001618 7 7 0.000000059 0.000000553 0.000003974 8 7 0.000000366 -0.000000796 0.000005714 9 7 -0.000000305 0.000001935 -0.000000569 10 6 -0.000000025 0.000000173 0.000000145 11 6 0.000000006 -0.000000344 -0.000001786 12 6 0.000000303 -0.000001380 0.000001499 13 6 -0.000000096 0.000000695 0.000000246 14 6 -0.000000259 0.000001151 -0.000003072 15 6 0.000000214 -0.000001205 -0.000001849 16 6 0.000000060 -0.000000575 -0.000000015 17 6 -0.000000409 0.000002403 0.000000568 18 6 0.000000213 -0.000001541 -0.000001806 19 6 0.000000032 -0.000000161 0.000000018 20 6 -0.000000510 0.000002865 0.000000680 21 6 0.000000304 -0.000001517 0.000004241 22 6 0.000000508 -0.000003232 -0.000002118 23 6 -0.000000283 0.000001580 0.000000369 24 6 0.000000116 -0.000000799 -0.000001542 25 6 -0.000000079 0.000000555 0.000005636 26 6 0.000000303 -0.000001742 -0.000002009 27 6 -0.000000167 0.000000879 -0.000000868 28 6 0.000000132 -0.000000995 -0.000001866 29 6 -0.000000162 0.000001553 -0.000000510 30 6 -0.000000042 0.000000647 -0.000001082 31 6 -0.000000468 0.000001275 -0.000000688 32 1 0.000000173 -0.000001378 -0.000002157 33 1 0.000000293 -0.000001464 0.000001610 34 1 0.000000464 -0.000002561 0.000001089 35 1 -0.000000433 0.000002171 -0.000002718 36 1 -0.000000364 0.000001739 -0.000003042 37 1 -0.000000212 0.000000702 -0.000004434 38 1 -0.000000277 0.000001792 0.000001927 39 1 -0.000000601 0.000003365 0.000000782 40 1 0.000000199 -0.000001164 -0.000000193 41 1 -0.000000707 0.000004213 0.000000945 42 1 0.000000586 -0.000002844 0.000003741 43 1 0.000000704 -0.000004356 -0.000002315 44 1 -0.000000137 0.000001608 0.000006564 45 1 0.000000473 -0.000003035 -0.000002591 46 1 -0.000000310 0.000001605 -0.000000474 47 1 0.000000256 -0.000001802 -0.000002122 48 1 -0.000000519 0.000002869 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000056 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= -1.55D-11 DEPred=-4.57D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00306 0.00354 0.00531 0.00618 Eigenvalues --- 0.00780 0.00926 0.01210 0.01488 0.01529 Eigenvalues --- 0.01740 0.01869 0.01964 0.02097 0.02102 Eigenvalues --- 0.02147 0.02162 0.02175 0.02197 0.02207 Eigenvalues --- 0.02213 0.02218 0.02227 0.02250 0.02262 Eigenvalues --- 0.02269 0.02281 0.02287 0.02319 0.02482 Eigenvalues --- 0.02517 0.02711 0.03076 0.03705 0.03976 Eigenvalues --- 0.04958 0.05225 0.05291 0.05567 0.05613 Eigenvalues --- 0.05700 0.06020 0.06510 0.06592 0.06969 Eigenvalues --- 0.07692 0.08321 0.08578 0.09291 0.12204 Eigenvalues --- 0.14475 0.15311 0.15577 0.15909 0.15990 Eigenvalues --- 0.15992 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16030 0.16100 0.16158 0.16440 0.17159 Eigenvalues --- 0.17647 0.19524 0.20455 0.21987 0.22148 Eigenvalues --- 0.22832 0.22980 0.23304 0.23930 0.24149 Eigenvalues --- 0.24304 0.24738 0.24830 0.25024 0.25223 Eigenvalues --- 0.25489 0.25850 0.26268 0.26726 0.27377 Eigenvalues --- 0.28631 0.29291 0.29796 0.30623 0.32005 Eigenvalues --- 0.32545 0.32715 0.33852 0.34509 0.34527 Eigenvalues --- 0.34620 0.34661 0.34759 0.35007 0.35023 Eigenvalues --- 0.35440 0.35490 0.35545 0.35587 0.35653 Eigenvalues --- 0.35736 0.35818 0.36029 0.36069 0.36234 Eigenvalues --- 0.36502 0.40223 0.41547 0.41987 0.42602 Eigenvalues --- 0.42959 0.43503 0.44325 0.45719 0.46438 Eigenvalues --- 0.46571 0.46819 0.47583 0.47623 0.47890 Eigenvalues --- 0.47957 0.49173 0.49907 0.50171 0.52145 Eigenvalues --- 0.52426 0.53541 0.55255 0.56463 0.61251 Eigenvalues --- 0.64064 0.65555 1.28895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.87972711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25575 0.74425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 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-0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.188183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701333 2.596189 2 9 0 -3.549687 -0.999796 1.766535 3 9 0 -6.991865 -0.956862 -1.398967 4 8 0 -0.814833 0.236476 -1.265655 5 7 0 -2.119178 2.019125 0.700677 6 7 0 1.555770 -1.052694 0.249862 7 7 0 -1.848929 2.725758 -0.421597 8 7 0 -3.658752 3.572149 0.623513 9 7 0 8.633145 0.990335 -1.670467 10 6 0 -1.514148 -0.222372 -0.134592 11 6 0 -0.878718 -1.580860 0.288813 12 6 0 -1.367174 0.817513 1.004016 13 6 0 -2.998763 -0.433024 -0.467692 14 6 0 -0.818949 -2.561860 -0.886569 15 6 0 0.489497 -1.408409 0.897812 16 6 0 -3.943044 -0.806077 0.487345 17 6 0 -3.470915 -0.247504 -1.767021 18 6 0 2.659021 -0.984276 1.074835 19 6 0 -5.286140 -0.988390 0.208170 20 6 0 -4.810074 -0.419807 -2.100273 21 6 0 -3.203770 2.529760 1.300526 22 6 0 2.417580 -1.300391 2.383231 23 6 0 -5.695401 -0.787347 -1.100644 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799263 3.644584 -0.421973 26 6 0 5.152258 -0.726576 1.207345 27 6 0 3.990501 -0.017018 -0.785792 28 6 0 6.357687 -0.323873 0.655584 29 6 0 5.190533 0.387187 -1.349121 30 6 0 6.379745 0.236132 -0.627242 31 6 0 7.625943 0.652955 -1.204310 32 1 0 -1.530210 -1.997646 1.061668 33 1 0 -0.313021 1.081599 1.107505 34 1 0 -1.735190 0.429375 1.952607 35 1 0 -0.160320 -2.178870 -1.666830 36 1 0 -1.815101 -2.714646 -1.308507 37 1 0 -0.436397 -3.527078 -0.546705 38 1 0 -1.012711 1.183283 -1.366110 39 1 0 -2.758108 0.033304 -2.532456 40 1 0 -5.983043 -1.274840 0.985312 41 1 0 -5.163979 -0.273358 -3.113408 42 1 0 -3.613114 2.120644 2.212756 43 1 0 3.102495 -1.307216 3.218095 44 1 0 -2.866895 4.390553 -1.200589 45 1 0 5.152771 -1.174209 2.194890 46 1 0 3.064215 0.097123 -1.336113 47 1 0 7.280694 -0.446808 1.210489 48 1 0 5.210190 0.820089 -2.342806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073731 3.506607 6.083427 2.957298 0.000000 6 N 2.560114 5.326235 8.705738 3.094917 4.810878 7 N 5.960643 4.643302 6.400526 2.824591 1.353463 8 N 7.159227 4.713924 5.975953 4.773211 2.188179 9 N 9.348038 12.813860 15.748213 9.486647 11.058625 10 C 3.851065 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107310 6.372483 2.392313 3.829917 12 C 3.663059 2.940648 6.368664 2.407092 1.449619 13 C 5.014795 2.369919 4.133587 2.419612 2.855134 14 C 3.920871 4.115329 6.398708 2.823899 5.019499 15 C 1.745048 4.151705 7.838996 3.014550 4.311848 16 C 5.234236 1.352251 3.588345 3.734384 3.369535 17 C 6.251301 3.613608 3.610504 2.745974 3.613078 18 C 2.534346 6.247139 9.962934 4.363003 5.656112 19 C 6.542566 2.333216 2.343797 4.864672 4.395151 20 C 7.400014 4.108183 2.353820 4.133914 4.586353 21 C 5.942858 3.576952 5.813214 4.189445 1.340487 22 C 1.715562 6.006576 10.146955 5.111245 5.867909 23 C 7.497678 3.587469 1.341101 4.989527 4.889827 24 C 3.981616 7.622057 11.115765 5.148913 6.606775 25 C 7.097825 5.188735 6.301249 4.032985 2.089253 26 C 4.705642 8.724173 12.422786 6.530649 7.789055 27 C 4.968936 8.020889 11.039549 4.835883 6.609360 28 C 6.079628 9.992354 13.521553 7.446489 8.794823 29 C 6.287199 9.382030 12.256417 6.007837 7.765099 30 C 6.759446 10.288407 13.446886 7.222848 8.784881 31 C 8.190483 11.681276 14.707471 8.451268 10.023112 32 H 2.775281 2.360260 6.080101 3.304466 4.075739 33 H 3.334531 3.904169 7.419210 2.568645 2.075251 34 H 3.346036 2.317230 6.386497 3.352830 2.059631 35 H 4.387963 4.966490 6.945147 2.534409 5.202440 36 H 4.787586 3.924969 5.467803 3.116327 5.151492 37 H 3.827545 4.629342 7.092709 3.850252 5.928582 38 H 5.212927 4.584272 6.350715 0.972466 2.488877 39 H 6.458438 4.491683 4.493320 2.328601 3.847709 40 H 6.948979 2.570443 2.608375 5.836207 5.085339 41 H 8.352832 5.191097 2.597624 4.752809 5.391988 42 H 5.822926 3.152822 5.825079 4.845596 2.128035 43 H 2.452448 6.815648 11.105679 6.150809 6.683398 44 H 8.043882 6.190791 6.756447 4.633740 3.130106 45 H 4.439305 8.714740 12.667093 7.041144 8.081541 46 H 4.898185 7.387378 10.111359 3.882190 5.891533 47 H 6.780267 10.858736 14.518105 8.493276 9.731307 48 H 7.108246 9.845512 12.366832 6.148314 8.026214 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612547 10.697909 12.767883 0.000000 10 C 3.203378 2.980926 4.424075 10.334270 0.000000 11 C 2.491427 4.471348 5.864650 10.046162 1.558375 12 C 3.551059 2.430197 3.603350 10.353217 1.548997 13 C 4.652165 3.361866 4.203299 11.780233 1.536037 14 C 3.034526 5.407029 6.926103 10.127916 2.553815 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509462 4.205396 4.389559 12.885798 2.574307 17 C 5.475738 3.644351 4.509954 12.167573 2.548410 18 C 1.379284 6.027045 7.802497 6.864833 4.411184 19 C 6.842339 5.099600 4.859982 14.184186 3.864219 20 C 6.815251 4.634751 4.967925 13.523808 3.842657 21 C 6.049056 2.199935 1.323606 12.300780 3.533923 22 C 2.314160 6.502310 7.984990 7.766154 4.791664 23 C 7.380633 5.253413 5.111346 14.449639 4.328432 24 C 2.458210 6.738663 8.669553 5.389340 5.515956 25 C 6.440660 1.321884 1.355362 11.802701 4.085029 26 C 3.736021 7.974251 9.821089 4.831787 6.818796 27 C 2.841324 6.461764 8.566173 4.832345 5.546836 28 C 4.873828 8.820948 10.747514 3.509326 7.912045 29 C 4.223921 7.475509 9.609636 3.509791 6.841008 30 C 5.069628 8.599512 10.651987 2.595179 7.922530 31 C 6.470770 9.730486 11.798600 1.159993 9.244012 32 H 3.327947 4.961068 5.978736 10.940127 2.140769 33 H 2.963636 2.720372 4.198929 9.367996 2.164683 34 H 3.990774 3.305019 3.917092 10.997441 2.197734 35 H 2.808371 5.334547 7.110480 9.347134 2.829927 36 H 4.068583 5.512327 6.830486 11.091607 2.771295 37 H 3.275030 6.411619 7.883655 10.194432 3.500352 38 H 3.769357 1.992635 4.082501 9.652585 1.934927 39 H 5.246925 3.540006 4.826461 11.463838 2.713404 40 H 7.577858 5.922421 5.387628 15.027213 4.725769 41 H 7.554732 5.218247 5.569399 13.929811 4.711392 42 H 6.374981 3.227743 2.152822 12.896817 3.924975 43 H 3.356717 7.350431 8.732383 7.730775 5.807821 44 H 7.161893 2.101101 2.150388 12.001383 4.923957 45 H 4.091005 8.430869 10.131144 5.633759 7.126029 46 H 2.472409 5.646684 7.817558 5.650009 4.744169 47 H 5.836494 9.801985 11.669106 3.492050 8.899936 48 H 4.856340 7.560012 9.748385 3.492512 7.153996 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838018 4.492072 17 C 3.567040 3.638493 1.394848 3.628273 4.912626 18 C 3.672784 4.411542 5.890143 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861075 5.831809 20 C 4.744612 4.798035 2.438513 4.689408 6.168574 21 C 4.829765 2.528396 3.456401 6.032855 5.414016 22 C 3.915461 4.551057 6.181979 4.770536 2.436318 23 C 5.075498 5.073334 2.792495 5.193699 6.529357 24 C 4.941010 5.523362 7.021051 5.352718 3.585949 25 C 5.612396 3.475148 4.082742 6.531267 6.171751 26 C 6.160046 6.702876 8.326527 6.588479 4.722504 27 C 5.225865 5.710038 7.008855 5.442167 4.126441 28 C 7.353917 7.816498 9.424267 7.674042 5.972482 29 C 6.587249 6.980398 8.277332 6.710045 5.511135 30 C 7.538296 7.938121 9.403703 7.727691 6.302803 31 C 8.919002 9.261746 10.705434 9.041692 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184147 2.624528 34 H 2.746416 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191447 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713670 3.780688 3.754842 39 H 3.754623 3.880247 2.130405 3.633752 4.938847 40 H 5.160707 5.067992 3.424296 5.641651 6.474509 41 H 5.625667 5.706041 3.422494 5.392156 7.024245 42 H 4.987947 2.864166 3.752792 6.272082 5.569085 43 H 4.950316 5.421675 7.181544 5.813787 3.495957 44 H 6.467530 4.458257 4.880719 7.254567 7.021154 45 H 6.338561 6.920608 8.607334 6.861662 4.845966 46 H 4.582874 5.062842 6.147756 4.727710 3.726422 47 H 8.289244 8.742240 10.415552 8.629908 6.866062 48 H 7.054415 7.379901 8.513122 7.064611 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796697 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512207 4.146613 6.838983 4.231653 4.779707 22 C 6.655545 7.280628 1.367524 8.010964 8.550803 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900532 7.769768 1.475712 9.254051 9.142609 25 C 4.684387 4.172364 7.311611 5.295856 4.835218 26 C 9.124102 9.134302 2.510020 10.489378 10.501548 27 C 8.073700 7.529187 2.484021 9.380170 8.907313 28 C 10.313384 10.123056 3.780481 11.671352 11.503167 29 C 9.392482 8.694720 3.763646 10.680732 10.061193 30 C 10.434964 9.928167 4.269690 11.759687 11.305403 31 C 11.782696 11.147544 5.704853 13.092402 12.514316 32 H 2.751627 3.851079 4.310075 3.981716 4.821302 33 H 4.138235 4.472327 3.619661 5.461279 5.724295 34 H 2.923689 4.160113 4.698721 4.202662 5.157700 35 H 4.564431 3.834091 4.110044 5.586314 4.990230 36 H 3.375775 3.006450 5.356516 4.162737 3.855261 37 H 4.557377 4.631747 4.321671 5.525829 5.585496 38 H 3.997462 2.872394 4.913058 5.045465 4.186749 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413443 4.633246 7.090491 4.059984 5.146730 43 H 7.572830 8.317697 2.212357 8.917987 9.575034 44 H 5.568858 4.711397 8.037543 6.063858 5.265448 45 H 9.262024 9.535381 2.740326 10.627909 10.875470 46 H 7.296742 6.558382 2.673253 8.561050 7.928152 47 H 11.252747 11.158064 4.654797 12.618370 12.535891 48 H 9.717812 8.765436 4.630817 10.952215 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887807 0.000000 23 C 4.793436 8.844267 0.000000 24 C 7.842911 2.537896 9.783397 0.000000 25 C 2.091282 7.716049 5.337623 8.015673 0.000000 26 C 8.968590 3.031573 11.090636 1.400532 9.218916 27 C 7.911783 3.763487 9.721585 1.400280 7.722732 28 C 9.999031 4.411665 12.189178 2.421699 10.037904 29 C 9.059556 4.946478 10.951932 2.422017 8.677965 30 C 10.040955 5.207936 12.127686 2.794162 9.793563 31 C 11.272944 6.619143 13.399381 4.229348 10.874136 32 H 4.832728 4.221107 4.846568 5.693976 5.970465 33 H 3.238958 3.841554 6.110555 4.617358 3.884533 34 H 2.644532 4.519184 5.146457 5.957266 4.136237 35 H 6.343420 4.880604 5.735331 4.918560 6.513549 36 H 6.019904 5.791774 4.337558 6.413330 6.495716 37 H 6.910564 4.657021 5.955678 5.393447 7.551916 38 H 3.704684 5.656244 5.087380 5.588689 3.184520 39 H 4.595939 7.261575 3.369160 7.389753 4.182963 40 H 4.722150 8.516179 2.161388 9.973688 6.026412 41 H 5.584147 9.420609 2.144251 9.811963 5.309046 42 H 1.080325 6.935547 4.875546 8.213538 3.150641 43 H 7.626823 1.079885 9.814516 2.942677 8.520632 44 H 3.135540 8.553145 5.900939 8.605749 1.080410 45 H 9.184282 2.744570 11.344295 2.162199 9.659378 46 H 7.221995 4.025507 8.807303 2.146580 6.913791 47 H 10.899176 5.074821 13.184701 3.404353 11.000453 48 H 9.326926 5.884771 11.093184 3.404988 8.707394 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073744 7.527796 8.391041 33 H 5.757495 4.828233 6.832125 6.066822 6.965435 34 H 7.023430 6.362517 8.230692 7.672602 8.517343 35 H 6.212368 4.762263 7.163731 5.942829 7.048789 36 H 7.669813 6.423040 8.738874 7.661718 8.736516 37 H 6.492500 5.654653 7.606944 6.901281 7.786400 38 H 6.948171 5.177800 7.789835 6.254142 7.489421 39 H 8.782791 6.971161 9.663793 8.044029 9.336559 40 H 11.151001 10.207375 12.381707 11.535194 12.558738 41 H 11.193706 9.449233 12.122567 10.524492 11.819398 42 H 9.270883 8.448422 10.383512 9.653809 10.558135 43 H 2.929469 4.299334 4.257899 5.300035 5.282888 44 H 9.812746 8.162268 10.524453 8.998397 10.153241 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279818 3.311405 0.000000 34 H 9.881645 2.593496 1.778245 0.000000 35 H 8.298135 3.058454 4.283797 4.731118 0.000000 36 H 10.024216 2.492585 4.743926 4.530576 1.775881 37 H 9.105297 2.474359 4.898116 4.856639 1.774419 38 H 8.656429 4.034876 2.572679 3.479114 3.481534 39 H 10.486966 4.306996 4.508513 4.617253 3.520160 40 H 13.918166 4.511762 6.141407 4.678062 6.461829 41 H 12.964753 5.797301 6.571439 6.157511 5.546185 42 H 11.838364 4.756449 3.632052 2.540604 6.742314 43 H 6.622803 5.156435 4.671914 5.293430 5.938706 44 H 11.138640 6.907505 4.774803 5.187902 7.120411 45 H 4.583631 6.828212 6.012151 7.076311 6.644634 46 H 4.597356 5.589826 4.283245 5.827551 3.960700 47 H 2.675805 8.947585 7.746686 9.088707 8.163804 48 H 2.675812 8.059967 6.517584 8.175667 6.188140 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152545 4.691468 2.393580 0.000000 40 H 4.970552 6.179396 6.022936 4.948347 0.000000 41 H 4.520236 6.286867 4.733696 2.493945 4.298062 42 H 6.245973 7.042934 4.522060 5.254052 4.318854 43 H 6.830354 5.623634 6.644730 8.319405 9.355927 44 H 7.183437 8.308055 3.708366 4.557557 6.825336 45 H 7.949716 6.655158 7.500111 9.294509 11.201766 46 H 5.631566 5.100224 4.219238 5.944304 9.440560 47 H 9.706798 8.492896 8.836098 10.724630 13.291466 48 H 7.932140 7.348999 6.309544 8.009293 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041891 0.000000 43 H 10.463813 7.606598 0.000000 44 H 5.539633 4.166563 9.360713 0.000000 45 H 11.637220 9.364674 2.295272 10.334936 0.000000 46 H 8.426103 7.827888 4.765968 7.323249 4.294920 47 H 13.175586 11.237055 4.714672 11.497258 2.454835 48 H 10.460059 10.014753 6.315966 8.904616 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292570152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871401418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000560 -0.000003477 -0.000002298 2 9 0.000000389 -0.000002260 -0.000000380 3 9 -0.000000339 0.000002007 0.000000466 4 8 -0.000000278 0.000001647 0.000000618 5 7 0.000000210 -0.000000888 0.000003275 6 7 0.000000039 -0.000000406 -0.000001628 7 7 0.000000077 0.000000631 0.000004188 8 7 0.000000202 -0.000000799 0.000005629 9 7 -0.000000377 0.000001921 -0.000000553 10 6 -0.000000036 0.000000187 0.000000179 11 6 0.000000022 -0.000000372 -0.000001770 12 6 0.000000260 -0.000001302 0.000001517 13 6 -0.000000109 0.000000660 0.000000230 14 6 -0.000000265 0.000001156 -0.000003069 15 6 0.000000183 -0.000001227 -0.000001849 16 6 0.000000099 -0.000000570 -0.000000049 17 6 -0.000000392 0.000002392 0.000000601 18 6 0.000000223 -0.000001532 -0.000001799 19 6 0.000000035 -0.000000165 0.000000035 20 6 -0.000000491 0.000002872 0.000000665 21 6 0.000000383 -0.000001687 0.000004171 22 6 0.000000524 -0.000003242 -0.000002144 23 6 -0.000000272 0.000001569 0.000000391 24 6 0.000000120 -0.000000799 -0.000001542 25 6 -0.000000006 0.000000600 0.000005567 26 6 0.000000255 -0.000001818 -0.000002037 27 6 -0.000000187 0.000000929 -0.000000797 28 6 0.000000153 -0.000001130 -0.000001759 29 6 -0.000000321 0.000001648 -0.000000563 30 6 -0.000000149 0.000000611 -0.000001027 31 6 -0.000000170 0.000001364 -0.000000805 32 1 0.000000191 -0.000001385 -0.000002164 33 1 0.000000287 -0.000001486 0.000001612 34 1 0.000000475 -0.000002555 0.000001077 35 1 -0.000000435 0.000002167 -0.000002717 36 1 -0.000000367 0.000001741 -0.000003041 37 1 -0.000000215 0.000000698 -0.000004428 38 1 -0.000000268 0.000001794 0.000001910 39 1 -0.000000581 0.000003387 0.000000791 40 1 0.000000198 -0.000001169 -0.000000190 41 1 -0.000000715 0.000004218 0.000000942 42 1 0.000000558 -0.000002862 0.000003727 43 1 0.000000707 -0.000004361 -0.000002320 44 1 -0.000000136 0.000001634 0.000006564 45 1 0.000000485 -0.000003097 -0.000002635 46 1 -0.000000301 0.000001675 -0.000000444 47 1 0.000000286 -0.000001867 -0.000002157 48 1 -0.000000510 0.000002947 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000065 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= 4.09D-11 DEPred=-1.19D-11 R=-3.44D+00 Trust test=-3.44D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00315 0.00362 0.00485 0.00605 Eigenvalues --- 0.00785 0.00946 0.01173 0.01495 0.01546 Eigenvalues --- 0.01734 0.01863 0.01964 0.02100 0.02102 Eigenvalues --- 0.02146 0.02161 0.02175 0.02197 0.02206 Eigenvalues --- 0.02213 0.02218 0.02227 0.02250 0.02260 Eigenvalues --- 0.02272 0.02281 0.02287 0.02318 0.02478 Eigenvalues --- 0.02516 0.02710 0.03061 0.03837 0.03950 Eigenvalues --- 0.04951 0.05257 0.05316 0.05571 0.05612 Eigenvalues --- 0.05700 0.06062 0.06538 0.06609 0.06947 Eigenvalues --- 0.07658 0.08368 0.08500 0.09300 0.12213 Eigenvalues --- 0.14590 0.15111 0.15356 0.15916 0.15988 Eigenvalues --- 0.15993 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16030 0.16102 0.16158 0.16435 0.17148 Eigenvalues --- 0.17548 0.19494 0.20774 0.21970 0.22195 Eigenvalues --- 0.22837 0.23134 0.23204 0.23905 0.23980 Eigenvalues --- 0.24323 0.24681 0.24827 0.25022 0.25265 Eigenvalues --- 0.25534 0.25875 0.26239 0.26655 0.27445 Eigenvalues --- 0.28569 0.29403 0.29780 0.30328 0.31963 Eigenvalues --- 0.32576 0.32723 0.34005 0.34503 0.34528 Eigenvalues --- 0.34621 0.34653 0.34696 0.34973 0.35036 Eigenvalues --- 0.35421 0.35490 0.35547 0.35584 0.35657 Eigenvalues --- 0.35742 0.35794 0.36013 0.36059 0.36238 Eigenvalues --- 0.36492 0.40422 0.41483 0.42001 0.42605 Eigenvalues --- 0.42962 0.43484 0.44226 0.45784 0.46120 Eigenvalues --- 0.46571 0.46835 0.47526 0.47626 0.47858 Eigenvalues --- 0.47968 0.49169 0.49984 0.50313 0.51974 Eigenvalues --- 0.52417 0.53532 0.55278 0.56427 0.61146 Eigenvalues --- 0.63754 0.65702 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.00054679D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46728 0.53272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 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0.00000 0.00000 -2.99822 D43 1.20082 0.00000 -0.00000 0.00000 0.00000 1.20082 D44 -0.90637 -0.00000 -0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 -0.00000 -0.00000 0.00000 0.00000 -0.88802 D46 -2.97216 -0.00000 -0.00000 0.00000 0.00000 -2.97216 D47 1.20383 -0.00000 -0.00000 0.00000 -0.00000 1.20383 D48 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D49 0.06365 -0.00000 -0.00000 -0.00000 -0.00000 0.06365 D50 1.14882 0.00000 -0.00000 -0.00000 -0.00000 1.14882 D51 -1.99922 0.00000 -0.00000 -0.00000 -0.00000 -1.99922 D52 -0.96988 -0.00000 -0.00000 -0.00000 -0.00000 -0.96988 D53 2.16527 -0.00000 -0.00000 -0.00000 -0.00000 2.16527 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 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-0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 0.00001 -0.00000 0.00001 -2.92631 D90 0.21690 0.00000 0.00001 -0.00000 0.00001 0.21691 D91 0.22995 0.00000 0.00001 -0.00000 0.00001 0.22995 D92 -2.91002 0.00000 0.00001 -0.00000 0.00001 -2.91001 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 -0.00000 0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 -0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 -0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 -0.00000 0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 -0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.701710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701334 2.596190 2 9 0 -3.549686 -0.999797 1.766535 3 9 0 -6.991865 -0.956862 -1.398965 4 8 0 -0.814833 0.236476 -1.265655 5 7 0 -2.119178 2.019125 0.700675 6 7 0 1.555770 -1.052693 0.249863 7 7 0 -1.848928 2.725759 -0.421598 8 7 0 -3.658755 3.572146 0.623506 9 7 0 8.633145 0.990336 -1.670467 10 6 0 -1.514148 -0.222372 -0.134592 11 6 0 -0.878718 -1.580860 0.288814 12 6 0 -1.367174 0.817515 1.004016 13 6 0 -2.998762 -0.433024 -0.467692 14 6 0 -0.818949 -2.561860 -0.886567 15 6 0 0.489497 -1.408408 0.897812 16 6 0 -3.943043 -0.806077 0.487346 17 6 0 -3.470916 -0.247503 -1.767020 18 6 0 2.659021 -0.984276 1.074836 19 6 0 -5.286139 -0.988390 0.208172 20 6 0 -4.810075 -0.419807 -2.100272 21 6 0 -3.203772 2.529758 1.300521 22 6 0 2.417581 -1.300392 2.383232 23 6 0 -5.695401 -0.787347 -1.100642 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799264 3.644583 -0.421978 26 6 0 5.152259 -0.726583 1.207342 27 6 0 3.990500 -0.017011 -0.785789 28 6 0 6.357688 -0.323879 0.655582 29 6 0 5.190532 0.387194 -1.349118 30 6 0 6.379745 0.236132 -0.627242 31 6 0 7.625943 0.652955 -1.204310 32 1 0 -1.530210 -1.997645 1.061669 33 1 0 -0.313021 1.081601 1.107504 34 1 0 -1.735189 0.429377 1.952607 35 1 0 -0.160320 -2.178871 -1.666828 36 1 0 -1.815102 -2.714646 -1.308505 37 1 0 -0.436397 -3.527078 -0.546702 38 1 0 -1.012710 1.183283 -1.366110 39 1 0 -2.758109 0.033305 -2.532455 40 1 0 -5.983042 -1.274841 0.985313 41 1 0 -5.163980 -0.273357 -3.113406 42 1 0 -3.613118 2.120643 2.212750 43 1 0 3.102496 -1.307217 3.218095 44 1 0 -2.866895 4.390551 -1.200594 45 1 0 5.152773 -1.174221 2.194885 46 1 0 3.064213 0.097135 -1.336108 47 1 0 7.280696 -0.446820 1.210484 48 1 0 5.210189 0.820102 -2.342800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599898 4.266376 6.292659 0.000000 5 N 5.073733 3.506608 6.083426 2.957298 0.000000 6 N 2.560114 5.326234 8.705738 3.094916 4.810878 7 N 5.960645 4.643303 6.400527 2.824591 1.353463 8 N 7.159230 4.713924 5.975946 4.773209 2.188179 9 N 9.348038 12.813859 15.748214 9.486647 11.058625 10 C 3.851066 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107308 6.372483 2.392313 3.829917 12 C 3.663061 2.940649 6.368664 2.407092 1.449619 13 C 5.014796 2.369919 4.133587 2.419612 2.855133 14 C 3.920871 4.115327 6.398708 2.823899 5.019498 15 C 1.745048 4.151703 7.838996 3.014550 4.311848 16 C 5.234236 1.352251 3.588345 3.734385 3.369535 17 C 6.251302 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247138 9.962934 4.363003 5.656112 19 C 6.542565 2.333216 2.343797 4.864673 4.395151 20 C 7.400015 4.108183 2.353820 4.133915 4.586351 21 C 5.942861 3.576952 5.813208 4.189443 1.340487 22 C 1.715562 6.006575 10.146955 5.111246 5.867910 23 C 7.497678 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622056 11.115765 5.148913 6.606775 25 C 7.097827 5.188736 6.301246 4.032983 2.089253 26 C 4.705642 8.724173 12.422786 6.530650 7.789058 27 C 4.968936 8.020887 11.039549 4.835881 6.609356 28 C 6.079628 9.992354 13.521553 7.446489 8.794826 29 C 6.287198 9.382028 12.256417 6.007836 7.765096 30 C 6.759446 10.288405 13.446886 7.222848 8.784881 31 C 8.190483 11.681275 14.707471 8.451267 10.023112 32 H 2.775281 2.360258 6.080101 3.304466 4.075738 33 H 3.334533 3.904169 7.419210 2.568645 2.075251 34 H 3.346038 2.317230 6.386496 3.352830 2.059631 35 H 4.387963 4.966488 6.945147 2.534409 5.202439 36 H 4.787585 3.924967 5.467803 3.116327 5.151491 37 H 3.827544 4.629340 7.092709 3.850252 5.928581 38 H 5.212927 4.584272 6.350716 0.972466 2.488877 39 H 6.458439 4.491683 4.493320 2.328601 3.847707 40 H 6.948979 2.570443 2.608375 5.836207 5.085339 41 H 8.352833 5.191097 2.597624 4.752809 5.391986 42 H 5.822929 3.152820 5.825071 4.845594 2.128035 43 H 2.452448 6.815647 11.105679 6.150810 6.683400 44 H 8.043883 6.190792 6.756445 4.633739 3.130106 45 H 4.439305 8.714740 12.667093 7.041145 8.081547 46 H 4.898185 7.387375 10.111359 3.882187 5.891526 47 H 6.780267 10.858736 14.518105 8.493276 9.731312 48 H 7.108246 9.845510 12.366832 6.148312 8.026208 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612547 10.697907 12.767884 0.000000 10 C 3.203378 2.980927 4.424073 10.334269 0.000000 11 C 2.491427 4.471348 5.864648 10.046162 1.558375 12 C 3.551059 2.430197 3.603350 10.353217 1.548997 13 C 4.652165 3.361867 4.203295 11.780233 1.536037 14 C 3.034526 5.407029 6.926100 10.127916 2.553815 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509461 4.205397 4.389556 12.885797 2.574306 17 C 5.475738 3.644351 4.509947 12.167574 2.548410 18 C 1.379284 6.027045 7.802499 6.864833 4.411185 19 C 6.842338 5.099601 4.859977 14.184185 3.864219 20 C 6.815252 4.634751 4.967917 13.523809 3.842657 21 C 6.049056 2.199935 1.323606 12.300781 3.533921 22 C 2.314160 6.502311 7.984993 7.766154 4.791665 23 C 7.380633 5.253414 5.111340 14.449639 4.328432 24 C 2.458210 6.738662 8.669554 5.389340 5.515956 25 C 6.440659 1.321884 1.355362 11.802700 4.085028 26 C 3.736021 7.974254 9.821095 4.831787 6.818797 27 C 2.841324 6.461759 8.566169 4.832345 5.546835 28 C 4.873828 8.820949 10.747519 3.509326 7.912046 29 C 4.223922 7.475504 9.609633 3.509791 6.841007 30 C 5.069628 8.599511 10.651988 2.595179 7.922529 31 C 6.470770 9.730484 11.798601 1.159993 9.244012 32 H 3.327947 4.961068 5.978734 10.940127 2.140769 33 H 2.963636 2.720371 4.198929 9.367996 2.164683 34 H 3.990774 3.305019 3.917093 10.997440 2.197734 35 H 2.808371 5.334547 7.110477 9.347134 2.829927 36 H 4.068583 5.512327 6.830482 11.091608 2.771295 37 H 3.275030 6.411619 7.883652 10.194433 3.500352 38 H 3.769356 1.992635 4.082499 9.652584 1.934927 39 H 5.246926 3.540005 4.826454 11.463839 2.713404 40 H 7.577857 5.922423 5.387625 15.027213 4.725769 41 H 7.554733 5.218246 5.569390 13.929812 4.711392 42 H 6.374981 3.227743 2.152822 12.896819 3.924972 43 H 3.356717 7.350432 8.732387 7.730774 5.807822 44 H 7.161892 2.101101 2.150388 12.001382 4.923956 45 H 4.091004 8.430874 10.131153 5.633759 7.126030 46 H 2.472410 5.646675 7.817550 5.650009 4.744166 47 H 5.836494 9.801988 11.669114 3.492050 8.899937 48 H 4.856340 7.560004 9.748378 3.492512 7.153994 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838017 4.492071 17 C 3.567041 3.638493 1.394848 3.628274 4.912627 18 C 3.672783 4.411543 5.890143 4.293268 2.217670 19 C 4.447796 4.387818 2.448942 4.861075 5.831809 20 C 4.744612 4.798034 2.438513 4.689409 6.168574 21 C 4.829763 2.528396 3.456397 6.032853 5.414016 22 C 3.915461 4.551058 6.181979 4.770536 2.436318 23 C 5.075498 5.073333 2.792495 5.193699 6.529357 24 C 4.941010 5.523362 7.021051 5.352718 3.585949 25 C 5.612395 3.475148 4.082740 6.531265 6.171751 26 C 6.160046 6.702879 8.326528 6.588477 4.722504 27 C 5.225866 5.710035 7.008854 5.442170 4.126441 28 C 7.353916 7.816500 9.424267 7.674041 5.972482 29 C 6.587249 6.980395 8.277331 6.710048 5.511135 30 C 7.538296 7.938121 9.403703 7.727691 6.302803 31 C 8.919002 9.261745 10.705434 9.041693 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624529 34 H 2.746416 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191448 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780688 3.754841 39 H 3.754624 3.880247 2.130405 3.633754 4.938848 40 H 5.160706 5.067992 3.424296 5.641649 6.474508 41 H 5.625668 5.706041 3.422494 5.392157 7.024245 42 H 4.987945 2.864166 3.752787 6.272079 5.569085 43 H 4.950316 5.421676 7.181545 5.813786 3.495957 44 H 6.467529 4.458257 4.880718 7.254565 7.021154 45 H 6.338560 6.920613 8.607335 6.861658 4.845965 46 H 4.582875 5.062837 6.147755 4.727715 3.726422 47 H 8.289243 8.742243 10.415552 8.629906 6.866061 48 H 7.054416 7.379897 8.513121 7.064615 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796698 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146607 6.838985 4.231648 4.779700 22 C 6.655545 7.280629 1.367524 8.010963 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900531 7.769768 1.475712 9.254051 9.142609 25 C 4.684386 4.172360 7.311612 5.295855 4.835214 26 C 9.124102 9.134303 2.510020 10.489378 10.501549 27 C 8.073698 7.529187 2.484021 9.380169 8.907313 28 C 10.313384 10.123057 3.780481 11.671352 11.503167 29 C 9.392481 8.694720 3.763646 10.680731 10.061194 30 C 10.434964 9.928168 4.269690 11.759687 11.305403 31 C 11.782696 11.147544 5.704853 13.092402 12.514316 32 H 2.751626 3.851079 4.310075 3.981715 4.821302 33 H 4.138235 4.472326 3.619662 5.461279 5.724294 34 H 2.923689 4.160112 4.698721 4.202661 5.157699 35 H 4.564430 3.834092 4.110044 5.586313 4.990231 36 H 3.375774 3.006451 5.356516 4.162736 3.855263 37 H 4.557375 4.631748 4.321671 5.525828 5.585497 38 H 3.997463 2.872395 4.913058 5.045466 4.186750 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413438 4.633239 7.090494 4.059978 5.146722 43 H 7.572830 8.317698 2.212357 8.917987 9.575035 44 H 5.568858 4.711393 8.037543 6.063858 5.265445 45 H 9.262024 9.535381 2.740326 10.627909 10.875470 46 H 7.296741 6.558382 2.673252 8.561048 7.928152 47 H 11.252747 11.158065 4.654797 12.618371 12.535892 48 H 9.717810 8.765436 4.630817 10.952214 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793431 8.844267 0.000000 24 C 7.842913 2.537896 9.783397 0.000000 25 C 2.091282 7.716051 5.337620 8.015673 0.000000 26 C 8.968595 3.031573 11.090636 1.400531 9.218920 27 C 7.911780 3.763486 9.721585 1.400280 7.722727 28 C 9.999036 4.411665 12.189178 2.421699 10.037908 29 C 9.059553 4.946477 10.951932 2.422017 8.677961 30 C 10.040956 5.207936 12.127686 2.794162 9.793563 31 C 11.272945 6.619143 13.399381 4.229348 10.874135 32 H 4.832726 4.221107 4.846568 5.693976 5.970464 33 H 3.238959 3.841556 6.110555 4.617359 3.884533 34 H 2.644533 4.519186 5.146457 5.957267 4.136237 35 H 6.343418 4.880603 5.735331 4.918561 6.513547 36 H 6.019901 5.791773 4.337558 6.413331 6.495714 37 H 6.910562 4.657020 5.955678 5.393447 7.551915 38 H 3.704682 5.656244 5.087381 5.588688 3.184519 39 H 4.595933 7.261576 3.369160 7.389754 4.182958 40 H 4.722147 8.516178 2.161388 9.973688 6.026412 41 H 5.584140 9.420610 2.144251 9.811964 5.309041 42 H 1.080325 6.935551 4.875538 8.213540 3.150641 43 H 7.626827 1.079885 9.814516 2.942677 8.520635 44 H 3.135540 8.553147 5.900937 8.605749 1.080410 45 H 9.184291 2.744571 11.344295 2.162199 9.659385 46 H 7.221988 4.025506 8.807303 2.146580 6.913782 47 H 10.899183 5.074821 13.184701 3.404353 11.000459 48 H 9.326921 5.884771 11.093184 3.404988 8.707387 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527797 8.391041 33 H 5.757498 4.828229 6.832128 6.066819 6.965435 34 H 7.023433 6.362514 8.230694 7.672599 8.517342 35 H 6.212366 4.762266 7.163729 5.942832 7.048790 36 H 7.669811 6.423043 8.738873 7.661721 8.736517 37 H 6.492497 5.654657 7.606941 6.901284 7.786400 38 H 6.948171 5.177797 7.789836 6.254139 7.489420 39 H 8.782792 6.971162 9.663794 8.044030 9.336560 40 H 11.151001 10.207373 12.381707 11.535193 12.558737 41 H 11.193707 9.449234 12.122568 10.524493 11.819399 42 H 9.270889 8.448420 10.383517 9.653808 10.558137 43 H 2.929470 4.299333 4.257899 5.300034 5.282888 44 H 9.812750 8.162263 10.524456 8.998392 10.153240 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279817 3.311405 0.000000 34 H 9.881645 2.593496 1.778245 0.000000 35 H 8.298136 3.058454 4.283797 4.731119 0.000000 36 H 10.024217 2.492585 4.743927 4.530576 1.775881 37 H 9.105298 2.474359 4.898116 4.856639 1.774419 38 H 8.656428 4.034875 2.572678 3.479114 3.481534 39 H 10.486967 4.306997 4.508513 4.617252 3.520162 40 H 13.918165 4.511761 6.141407 4.678062 6.461828 41 H 12.964754 5.797302 6.571438 6.157510 5.546187 42 H 11.838366 4.756447 3.632054 2.540604 6.742311 43 H 6.622803 5.156436 4.671916 5.293431 5.938706 44 H 11.138640 6.907503 4.774803 5.187903 7.120409 45 H 4.583631 6.828211 6.012157 7.076316 6.644630 46 H 4.597356 5.589827 4.283238 5.827546 3.960707 47 H 2.675805 8.947585 7.746691 9.088710 8.163801 48 H 2.675812 8.059968 6.517578 8.175663 6.188145 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815710 0.000000 39 H 3.152547 4.691470 2.393581 0.000000 40 H 4.970550 6.179395 6.022937 4.948347 0.000000 41 H 4.520238 6.286869 4.733697 2.493945 4.298062 42 H 6.245968 7.042932 4.522058 5.254045 4.318848 43 H 6.830354 5.623633 6.644730 8.319406 9.355926 44 H 7.183435 8.308053 3.708364 4.557552 6.825337 45 H 7.949712 6.655153 7.500112 9.294510 11.201766 46 H 5.631571 5.100231 4.219232 5.944305 9.440558 47 H 9.706795 8.492892 8.836099 10.724632 13.291466 48 H 7.932144 7.349004 6.309539 8.009294 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041882 0.000000 43 H 10.463814 7.606603 0.000000 44 H 5.539628 4.166563 9.360716 0.000000 45 H 11.637221 9.364683 2.295274 10.334943 0.000000 46 H 8.426104 7.827882 4.765966 7.323239 4.294920 47 H 13.175587 11.237063 4.714673 11.497263 2.454835 48 H 10.460060 10.014748 6.315965 8.904607 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293849263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872680415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2508 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3086 1660. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000545 -0.000003454 -0.000002285 2 9 0.000000371 -0.000002258 -0.000000395 3 9 -0.000000344 0.000002001 0.000000458 4 8 -0.000000305 0.000001630 0.000000596 5 7 0.000000240 -0.000000891 0.000003268 6 7 0.000000067 -0.000000410 -0.000001617 7 7 -0.000000113 0.000000490 0.000004179 8 7 0.000000237 -0.000000672 0.000005664 9 7 -0.000000419 0.000001903 -0.000000532 10 6 -0.000000011 0.000000173 0.000000196 11 6 0.000000018 -0.000000393 -0.000001769 12 6 0.000000236 -0.000001279 0.000001521 13 6 -0.000000128 0.000000656 0.000000210 14 6 -0.000000265 0.000001149 -0.000003073 15 6 0.000000165 -0.000001247 -0.000001859 16 6 0.000000117 -0.000000561 -0.000000043 17 6 -0.000000382 0.000002386 0.000000627 18 6 0.000000237 -0.000001497 -0.000001786 19 6 0.000000045 -0.000000157 0.000000045 20 6 -0.000000477 0.000002864 0.000000660 21 6 0.000000465 -0.000001722 0.000004160 22 6 0.000000529 -0.000003252 -0.000002180 23 6 -0.000000275 0.000001578 0.000000390 24 6 0.000000103 -0.000000799 -0.000001547 25 6 0.000000038 0.000000657 0.000005565 26 6 0.000000227 -0.000001730 -0.000002020 27 6 -0.000000182 0.000000841 -0.000000809 28 6 0.000000126 -0.000001099 -0.000001631 29 6 -0.000000403 0.000001568 -0.000000632 30 6 -0.000000223 0.000000587 -0.000000998 31 6 0.000000021 0.000001430 -0.000000894 32 1 0.000000206 -0.000001388 -0.000002164 33 1 0.000000292 -0.000001496 0.000001622 34 1 0.000000474 -0.000002557 0.000001076 35 1 -0.000000433 0.000002171 -0.000002718 36 1 -0.000000368 0.000001742 -0.000003043 37 1 -0.000000215 0.000000698 -0.000004431 38 1 -0.000000277 0.000001802 0.000001893 39 1 -0.000000559 0.000003385 0.000000793 40 1 0.000000196 -0.000001166 -0.000000188 41 1 -0.000000717 0.000004211 0.000000941 42 1 0.000000574 -0.000002843 0.000003748 43 1 0.000000709 -0.000004361 -0.000002320 44 1 -0.000000148 0.000001641 0.000006558 45 1 0.000000481 -0.000003036 -0.000002606 46 1 -0.000000277 0.000001617 -0.000000466 47 1 0.000000292 -0.000001799 -0.000002134 48 1 -0.000000489 0.000002889 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006558 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000061 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= -1.14D-11 DEPred=-7.70D-12 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00178 0.00302 0.00350 0.00547 0.00611 Eigenvalues --- 0.00785 0.00922 0.01215 0.01490 0.01533 Eigenvalues --- 0.01736 0.01866 0.01963 0.02095 0.02102 Eigenvalues --- 0.02148 0.02162 0.02174 0.02196 0.02207 Eigenvalues --- 0.02213 0.02217 0.02227 0.02250 0.02263 Eigenvalues --- 0.02271 0.02281 0.02287 0.02320 0.02481 Eigenvalues --- 0.02517 0.02708 0.03061 0.03731 0.03971 Eigenvalues --- 0.04960 0.05223 0.05302 0.05567 0.05613 Eigenvalues --- 0.05701 0.06010 0.06513 0.06594 0.06960 Eigenvalues --- 0.07679 0.08299 0.08577 0.09291 0.12208 Eigenvalues --- 0.14433 0.15294 0.15607 0.15901 0.15991 Eigenvalues --- 0.15997 0.16001 0.16003 0.16006 0.16016 Eigenvalues --- 0.16031 0.16105 0.16160 0.16433 0.17153 Eigenvalues --- 0.17637 0.19506 0.20481 0.21989 0.22139 Eigenvalues --- 0.22822 0.22945 0.23306 0.23950 0.24129 Eigenvalues --- 0.24347 0.24716 0.24831 0.25024 0.25227 Eigenvalues --- 0.25525 0.25847 0.26352 0.26754 0.27318 Eigenvalues --- 0.28691 0.29255 0.29810 0.30510 0.32003 Eigenvalues --- 0.32467 0.32727 0.33689 0.34507 0.34527 Eigenvalues --- 0.34620 0.34668 0.34776 0.34989 0.35046 Eigenvalues --- 0.35435 0.35489 0.35552 0.35577 0.35650 Eigenvalues --- 0.35731 0.35814 0.36030 0.36068 0.36222 Eigenvalues --- 0.36507 0.40420 0.41505 0.42009 0.42604 Eigenvalues --- 0.43027 0.43491 0.44273 0.45755 0.46333 Eigenvalues --- 0.46627 0.46829 0.47586 0.47627 0.47878 Eigenvalues --- 0.47955 0.49160 0.49820 0.50202 0.52107 Eigenvalues --- 0.52432 0.53540 0.55329 0.56452 0.61244 Eigenvalues --- 0.64077 0.65561 1.29123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.68503469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54031 0.45969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 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1.92755 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 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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 NO Predicted change in Energy=-3.001941D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701330 2.596191 2 9 0 -3.549689 -0.999800 1.766534 3 9 0 -6.991863 -0.956864 -1.398971 4 8 0 -0.814833 0.236477 -1.265652 5 7 0 -2.119180 2.019126 0.700679 6 7 0 1.555770 -1.052693 0.249863 7 7 0 -1.848925 2.725762 -0.421592 8 7 0 -3.658756 3.572147 0.623508 9 7 0 8.633145 0.990331 -1.670472 10 6 0 -1.514148 -0.222371 -0.134590 11 6 0 -0.878718 -1.580859 0.288815 12 6 0 -1.367176 0.817514 1.004019 13 6 0 -2.998762 -0.433024 -0.467692 14 6 0 -0.818949 -2.561859 -0.886566 15 6 0 0.489497 -1.408407 0.897813 16 6 0 -3.943044 -0.806079 0.487344 17 6 0 -3.470914 -0.247503 -1.767020 18 6 0 2.659021 -0.984275 1.074836 19 6 0 -5.286140 -0.988393 0.208168 20 6 0 -4.810072 -0.419807 -2.100275 21 6 0 -3.203776 2.529757 1.300521 22 6 0 2.417581 -1.300388 2.383232 23 6 0 -5.695399 -0.787348 -1.100646 24 6 0 3.954071 -0.573986 0.498436 25 6 0 -2.799261 3.644586 -0.421972 26 6 0 5.152259 -0.726579 1.207343 27 6 0 3.990500 -0.017016 -0.785792 28 6 0 6.357688 -0.323877 0.655581 29 6 0 5.190532 0.387188 -1.349122 30 6 0 6.379745 0.236130 -0.627244 31 6 0 7.625943 0.652952 -1.204314 32 1 0 -1.530210 -1.997644 1.061671 33 1 0 -0.313024 1.081600 1.107510 34 1 0 -1.735194 0.429375 1.952609 35 1 0 -0.160320 -2.178870 -1.666827 36 1 0 -1.815101 -2.714646 -1.308504 37 1 0 -0.436396 -3.527077 -0.546701 38 1 0 -1.012709 1.183285 -1.366106 39 1 0 -2.758106 0.033307 -2.532454 40 1 0 -5.983043 -1.274845 0.985308 41 1 0 -5.163977 -0.273356 -3.113409 42 1 0 -3.613126 2.120639 2.212748 43 1 0 3.102496 -1.307213 3.218096 44 1 0 -2.866890 4.390557 -1.200587 45 1 0 5.152773 -1.174212 2.194888 46 1 0 3.064214 0.097127 -1.336112 47 1 0 7.280696 -0.446814 1.210485 48 1 0 5.210189 0.820091 -2.342806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599897 4.266376 6.292658 0.000000 5 N 5.073731 3.506610 6.083427 2.957298 0.000000 6 N 2.560114 5.326236 8.705738 3.094916 4.810879 7 N 5.960641 4.643307 6.400533 2.824592 1.353463 8 N 7.159228 4.713926 5.975949 4.773208 2.188179 9 N 9.348039 12.813863 15.748212 9.486647 11.058629 10 C 3.851065 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107309 6.372483 2.392313 3.829917 12 C 3.663059 2.940649 6.368664 2.407092 1.449619 13 C 5.014796 2.369919 4.133587 2.419612 2.855134 14 C 3.920872 4.115326 6.398706 2.823900 5.019499 15 C 1.745048 4.151705 7.838997 3.014549 4.311848 16 C 5.234238 1.352251 3.588345 3.734384 3.369537 17 C 6.251301 3.613608 3.610504 2.745974 3.613077 18 C 2.534346 6.247141 9.962934 4.363002 5.656113 19 C 6.542567 2.333216 2.343797 4.864672 4.395153 20 C 7.400015 4.108183 2.353820 4.133914 4.586353 21 C 5.942860 3.576953 5.813208 4.189442 1.340487 22 C 1.715562 6.006578 10.146956 5.111244 5.867910 23 C 7.497680 3.587469 1.341101 4.989526 4.889827 24 C 3.981616 7.622060 11.115764 5.148912 6.606777 25 C 7.097824 5.188740 6.301253 4.032984 2.089253 26 C 4.705642 8.724176 12.422786 6.530648 7.789058 27 C 4.968936 8.020890 11.039548 4.835882 6.609361 28 C 6.079628 9.992357 13.521552 7.446488 8.794827 29 C 6.287198 9.382031 12.256416 6.007836 7.765101 30 C 6.759446 10.288409 13.446885 7.222847 8.784884 31 C 8.190483 11.681279 14.707470 8.451267 10.023116 32 H 2.775281 2.360259 6.080102 3.304466 4.075738 33 H 3.334529 3.904169 7.419210 2.568646 2.075251 34 H 3.346038 2.317231 6.386496 3.352831 2.059631 35 H 4.387963 4.966487 6.945144 2.534410 5.202440 36 H 4.787586 3.924964 5.467801 3.116328 5.151492 37 H 3.827546 4.629339 7.092708 3.850253 5.928582 38 H 5.212924 4.584273 6.350717 0.972466 2.488877 39 H 6.458438 4.491683 4.493320 2.328600 3.847707 40 H 6.948982 2.570443 2.608375 5.836207 5.085341 41 H 8.352833 5.191097 2.597624 4.752808 5.391987 42 H 5.822930 3.152819 5.825067 4.845593 2.128035 43 H 2.452448 6.815651 11.105681 6.150808 6.683399 44 H 8.043880 6.190796 6.756454 4.633740 3.130106 45 H 4.439305 8.714743 12.667093 7.041143 8.081545 46 H 4.898185 7.387379 10.111357 3.882189 5.891533 47 H 6.780267 10.858739 14.518104 8.493275 9.731311 48 H 7.108246 9.845513 12.366830 6.148313 8.026215 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979974 2.254793 0.000000 9 N 7.612547 10.697908 12.767888 0.000000 10 C 3.203379 2.980928 4.424073 10.334270 0.000000 11 C 2.491427 4.471349 5.864649 10.046162 1.558375 12 C 3.551062 2.430197 3.603350 10.353222 1.548997 13 C 4.652165 3.361871 4.203297 11.780233 1.536037 14 C 3.034525 5.407031 6.926100 10.127914 2.553816 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509462 4.205401 4.389559 12.885799 2.574307 17 C 5.475737 3.644355 4.509948 12.167572 2.548410 18 C 1.379284 6.027043 7.802499 6.864834 4.411185 19 C 6.842339 5.099606 4.859980 14.184186 3.864220 20 C 6.815251 4.634757 4.967919 13.523806 3.842657 21 C 6.049059 2.199935 1.323606 12.300787 3.533921 22 C 2.314160 6.502307 7.984993 7.766154 4.791664 23 C 7.380633 5.253420 5.111342 14.449638 4.328432 24 C 2.458210 6.738661 8.669556 5.389341 5.515956 25 C 6.440659 1.321884 1.355362 11.802701 4.085029 26 C 3.736021 7.974250 9.821095 4.831787 6.818797 27 C 2.841324 6.461761 8.566174 4.832345 5.546836 28 C 4.873828 8.820946 10.747520 3.509327 7.912046 29 C 4.223921 7.475507 9.609638 3.509791 6.841008 30 C 5.069628 8.599511 10.651991 2.595179 7.922530 31 C 6.470770 9.730485 11.798605 1.159993 9.244013 32 H 3.327947 4.961070 5.978735 10.940127 2.140769 33 H 2.963639 2.720370 4.198929 9.368002 2.164683 34 H 3.990778 3.305019 3.917093 10.997447 2.197733 35 H 2.808370 5.334549 7.110477 9.347132 2.829927 36 H 4.068583 5.512331 6.830483 11.091606 2.771296 37 H 3.275029 6.411621 7.883653 10.194431 3.500352 38 H 3.769355 1.992637 4.082498 9.652584 1.934927 39 H 5.246924 3.540009 4.826454 11.463835 2.713403 40 H 7.577858 5.922428 5.387628 15.027214 4.725769 41 H 7.554731 5.218252 5.569392 13.929808 4.711392 42 H 6.374985 3.227743 2.152822 12.896827 3.924971 43 H 3.356717 7.350427 8.732386 7.730775 5.807821 44 H 7.161891 2.101101 2.150388 12.001380 4.923958 45 H 4.091004 8.430868 10.131150 5.633760 7.126030 46 H 2.472409 5.646681 7.817557 5.650009 4.744168 47 H 5.836494 9.801984 11.669113 3.492051 8.899937 48 H 4.856340 7.560009 9.748386 3.492512 7.153996 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838016 4.492072 17 C 3.567041 3.638493 1.394848 3.628273 4.912626 18 C 3.672784 4.411545 5.890143 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861073 5.831810 20 C 4.744612 4.798034 2.438513 4.689408 6.168574 21 C 4.829763 2.528396 3.456396 6.032852 5.414017 22 C 3.915461 4.551058 6.181979 4.770536 2.436318 23 C 5.075498 5.073333 2.792495 5.193697 6.529357 24 C 4.941010 5.523365 7.021051 5.352718 3.585949 25 C 5.612396 3.475148 4.082744 6.531267 6.171751 26 C 6.160046 6.702880 8.326528 6.588477 4.722504 27 C 5.225865 5.710040 7.008855 5.442167 4.126441 28 C 7.353917 7.816502 9.424267 7.674041 5.972482 29 C 6.587249 6.980401 8.277331 6.710045 5.511135 30 C 7.538296 7.938125 9.403703 7.727690 6.302803 31 C 8.919002 9.261750 10.705434 9.041691 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184148 2.624528 34 H 2.746416 1.088995 2.863249 4.224678 3.072342 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780689 3.754840 39 H 3.754624 3.880246 2.130405 3.633754 4.938847 40 H 5.160706 5.067992 3.424296 5.641648 6.474510 41 H 5.625668 5.706041 3.422494 5.392156 7.024245 42 H 4.987944 2.864166 3.752784 6.272077 5.569087 43 H 4.950316 5.421676 7.181545 5.813787 3.495957 44 H 6.467531 4.458257 4.880723 7.254568 7.021153 45 H 6.338560 6.920613 8.607335 6.861660 4.845966 46 H 4.582874 5.062844 6.147755 4.727711 3.726422 47 H 8.289244 8.742245 10.415552 8.629906 6.866061 48 H 7.054416 7.379904 8.513121 7.064611 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796697 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512204 4.146606 6.838988 4.231649 4.779699 22 C 6.655546 7.280628 1.367524 8.010965 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769767 1.475712 9.254052 9.142608 25 C 4.684391 4.172365 7.311610 5.295860 4.835220 26 C 9.124104 9.134301 2.510020 10.489379 10.501547 27 C 8.073700 7.529185 2.484021 9.380169 8.907311 28 C 10.313385 10.123055 3.780481 11.671353 11.503165 29 C 9.392482 8.694718 3.763646 10.680732 10.061191 30 C 10.434965 9.928166 4.269690 11.759687 11.305401 31 C 11.782697 11.147542 5.704853 13.092403 12.514314 32 H 2.751627 3.851081 4.310075 3.981717 4.821304 33 H 4.138235 4.472327 3.619663 5.461279 5.724295 34 H 2.923689 4.160112 4.698725 4.202661 5.157698 35 H 4.564429 3.834090 4.110044 5.586311 4.990228 36 H 3.375772 3.006451 5.356516 4.162733 3.855261 37 H 4.557374 4.631748 4.321670 5.525826 5.585496 38 H 3.997464 2.872396 4.913056 5.045467 4.186750 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413436 4.633236 7.090498 4.059975 5.146718 43 H 7.572832 8.317697 2.212357 8.917989 9.575035 44 H 5.568864 4.711400 8.037540 6.063865 5.265453 45 H 9.262026 9.535380 2.740326 10.627910 10.875469 46 H 7.296742 6.558380 2.673252 8.561049 7.928149 47 H 11.252749 11.158063 4.654797 12.618372 12.535890 48 H 9.717812 8.765434 4.630817 10.952214 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793431 8.844268 0.000000 24 C 7.842916 2.537896 9.783397 0.000000 25 C 2.091282 7.716048 5.337627 8.015672 0.000000 26 C 8.968597 3.031573 11.090636 1.400531 9.218917 27 C 7.911787 3.763487 9.721584 1.400280 7.722730 28 C 9.999038 4.411665 12.189178 2.421699 10.037905 29 C 9.059560 4.946478 10.951931 2.422017 8.677964 30 C 10.040961 5.207936 12.127685 2.794162 9.793563 31 C 11.272951 6.619143 13.399380 4.229348 10.874136 32 H 4.832726 4.221107 4.846569 5.693976 5.970465 33 H 3.238960 3.841555 6.110555 4.617362 3.884532 34 H 2.644533 4.519188 5.146456 5.957271 4.136237 35 H 6.343418 4.880603 5.735328 4.918560 6.513549 36 H 6.019899 5.791774 4.337556 6.413330 6.495717 37 H 6.910562 4.657020 5.955677 5.393445 7.551917 38 H 3.704682 5.656241 5.087382 5.588687 3.184519 39 H 4.595932 7.261574 3.369160 7.389751 4.182962 40 H 4.722147 8.516181 2.161388 9.973689 6.026418 41 H 5.584139 9.420609 2.144251 9.811962 5.309047 42 H 1.080325 6.935555 4.875534 8.213545 3.150641 43 H 7.626828 1.079885 9.814518 2.942677 8.520631 44 H 3.135540 8.553143 5.900945 8.605746 1.080410 45 H 9.184290 2.744570 11.344296 2.162199 9.659380 46 H 7.221996 4.025506 8.807302 2.146580 6.913788 47 H 10.899185 5.074821 13.184701 3.404353 11.000455 48 H 9.326929 5.884771 11.093182 3.404988 8.707392 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073744 7.527797 8.391041 33 H 5.757499 4.828237 6.832130 6.066826 6.965440 34 H 7.023436 6.362521 8.230699 7.672606 8.517348 35 H 6.212367 4.762263 7.163729 5.942829 7.048788 36 H 7.669811 6.423040 8.738872 7.661718 8.736516 37 H 6.492498 5.654653 7.606941 6.901280 7.786398 38 H 6.948169 5.177798 7.789833 6.254139 7.489419 39 H 8.782789 6.971159 9.663791 8.044026 9.336557 40 H 11.151002 10.207375 12.381709 11.535194 12.558739 41 H 11.193705 9.449231 12.122565 10.524489 11.819395 42 H 9.270893 8.448428 10.383523 9.653816 10.558144 43 H 2.929470 4.299334 4.257899 5.300035 5.282888 44 H 9.812744 8.162263 10.524451 8.998392 10.153238 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279823 3.311403 0.000000 34 H 9.881651 2.593495 1.778245 0.000000 35 H 8.298134 3.058454 4.283799 4.731119 0.000000 36 H 10.024215 2.492585 4.743927 4.530575 1.775881 37 H 9.105296 2.474359 4.898116 4.856639 1.774419 38 H 8.656428 4.034876 2.572679 3.479114 3.481535 39 H 10.486963 4.306998 4.508513 4.617252 3.520160 40 H 13.918167 4.511762 6.141407 4.678062 6.461825 41 H 12.964750 5.797303 6.571438 6.157509 5.546184 42 H 11.838374 4.756446 3.632055 2.540605 6.742310 43 H 6.622803 5.156436 4.671914 5.293433 5.938706 44 H 11.138638 6.907506 4.774802 5.187903 7.120412 45 H 4.583631 6.828212 6.012155 7.076318 6.644632 46 H 4.597357 5.589826 4.283247 5.827554 3.960702 47 H 2.675805 8.947585 7.746692 9.088714 8.163802 48 H 2.675812 8.059967 6.517588 8.175671 6.188141 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152548 4.691470 2.393581 0.000000 40 H 4.970547 6.179393 6.022938 4.948347 0.000000 41 H 4.520237 6.286868 4.733698 2.493945 4.298062 42 H 6.245965 7.042930 4.522057 5.254042 4.318845 43 H 6.830354 5.623633 6.644727 8.319404 9.355929 44 H 7.183440 8.308056 3.708365 4.557557 6.825344 45 H 7.949714 6.655155 7.500109 9.294508 11.201768 46 H 5.631567 5.100225 4.219234 5.944302 9.440559 47 H 9.706796 8.492893 8.836097 10.724628 13.291468 48 H 7.932141 7.348999 6.309541 8.009290 11.863960 41 42 43 44 45 41 H 0.000000 42 H 6.041879 0.000000 43 H 10.463813 7.606607 0.000000 44 H 5.539637 4.166563 9.360710 0.000000 45 H 11.637219 9.364686 2.295273 10.334935 0.000000 46 H 8.426100 7.827890 4.765967 7.323243 4.294920 47 H 13.175584 11.237068 4.714673 11.497257 2.454835 48 H 10.460056 10.014758 6.315965 8.904610 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291920381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870751599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3144. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3363 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3447 2650. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000003534 -0.000002314 2 9 0.000000407 -0.000002248 -0.000000393 3 9 -0.000000345 0.000002019 0.000000489 4 8 -0.000000240 0.000001691 0.000000649 5 7 0.000000223 -0.000000874 0.000003196 6 7 0.000000061 -0.000000348 -0.000001601 7 7 -0.000000079 0.000000455 0.000004108 8 7 0.000000258 -0.000000691 0.000005709 9 7 -0.000000477 0.000001909 -0.000000466 10 6 -0.000000066 0.000000182 0.000000190 11 6 0.000000002 -0.000000361 -0.000001779 12 6 0.000000272 -0.000001294 0.000001519 13 6 -0.000000128 0.000000665 0.000000210 14 6 -0.000000266 0.000001154 -0.000003074 15 6 0.000000177 -0.000001225 -0.000001834 16 6 0.000000086 -0.000000569 -0.000000042 17 6 -0.000000368 0.000002375 0.000000628 18 6 0.000000221 -0.000001553 -0.000001816 19 6 0.000000053 -0.000000142 0.000000052 20 6 -0.000000512 0.000002862 0.000000668 21 6 0.000000527 -0.000001630 0.000004283 22 6 0.000000532 -0.000003229 -0.000002160 23 6 -0.000000276 0.000001580 0.000000361 24 6 0.000000133 -0.000000804 -0.000001556 25 6 -0.000000042 0.000000520 0.000005488 26 6 0.000000206 -0.000001819 -0.000002078 27 6 -0.000000197 0.000000904 -0.000000745 28 6 0.000000130 -0.000001197 -0.000001584 29 6 -0.000000494 0.000001666 -0.000000637 30 6 -0.000000306 0.000000563 -0.000000944 31 6 0.000000209 0.000001482 -0.000001014 32 1 0.000000193 -0.000001387 -0.000002163 33 1 0.000000288 -0.000001484 0.000001605 34 1 0.000000481 -0.000002550 0.000001076 35 1 -0.000000431 0.000002167 -0.000002718 36 1 -0.000000362 0.000001742 -0.000003042 37 1 -0.000000214 0.000000698 -0.000004430 38 1 -0.000000274 0.000001780 0.000001904 39 1 -0.000000597 0.000003359 0.000000783 40 1 0.000000193 -0.000001155 -0.000000188 41 1 -0.000000716 0.000004211 0.000000939 42 1 0.000000586 -0.000002819 0.000003765 43 1 0.000000703 -0.000004363 -0.000002321 44 1 -0.000000175 0.000001608 0.000006542 45 1 0.000000496 -0.000003094 -0.000002641 46 1 -0.000000278 0.000001666 -0.000000450 47 1 0.000000318 -0.000001846 -0.000002163 48 1 -0.000000479 0.000002958 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001810 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 0.000000105 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= 7.28D-12 DEPred=-3.00D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00304 0.00352 0.00454 0.00666 Eigenvalues --- 0.00813 0.00938 0.01147 0.01499 0.01563 Eigenvalues --- 0.01755 0.01886 0.01975 0.02100 0.02101 Eigenvalues --- 0.02147 0.02161 0.02174 0.02197 0.02208 Eigenvalues --- 0.02213 0.02218 0.02235 0.02250 0.02261 Eigenvalues --- 0.02275 0.02286 0.02289 0.02320 0.02480 Eigenvalues --- 0.02518 0.02710 0.03078 0.03803 0.03992 Eigenvalues --- 0.04958 0.05255 0.05309 0.05570 0.05613 Eigenvalues --- 0.05701 0.06052 0.06532 0.06602 0.06957 Eigenvalues --- 0.07673 0.08377 0.08529 0.09296 0.12206 Eigenvalues --- 0.14631 0.15189 0.15379 0.15922 0.15987 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16031 0.16107 0.16162 0.16433 0.17168 Eigenvalues --- 0.17591 0.19485 0.20909 0.21969 0.22202 Eigenvalues --- 0.22820 0.23164 0.23289 0.23880 0.23983 Eigenvalues --- 0.24407 0.24790 0.24878 0.25082 0.25191 Eigenvalues --- 0.25568 0.25868 0.26214 0.26701 0.27429 Eigenvalues --- 0.28591 0.29424 0.29803 0.30452 0.32010 Eigenvalues --- 0.32543 0.32791 0.33857 0.34506 0.34527 Eigenvalues --- 0.34616 0.34627 0.34678 0.34994 0.35047 Eigenvalues --- 0.35407 0.35490 0.35548 0.35583 0.35659 Eigenvalues --- 0.35746 0.35796 0.36020 0.36060 0.36232 Eigenvalues --- 0.36423 0.40643 0.41514 0.42059 0.42643 Eigenvalues --- 0.43069 0.43475 0.44318 0.45844 0.46089 Eigenvalues --- 0.46605 0.46845 0.47506 0.47630 0.47856 Eigenvalues --- 0.47948 0.49210 0.50093 0.50309 0.51940 Eigenvalues --- 0.52412 0.53540 0.55300 0.56429 0.61124 Eigenvalues --- 0.63647 0.65592 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.34151720D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38643 0.61357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 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D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.308141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763173 -1.701347 2.596180 2 9 0 -3.549680 -0.999775 1.766540 3 9 0 -6.991872 -0.956854 -1.398947 4 8 0 -0.814836 0.236470 -1.265668 5 7 0 -2.119169 2.019123 0.700670 6 7 0 1.555769 -1.052697 0.249857 7 7 0 -1.848941 2.725749 -0.421613 8 7 0 -3.658741 3.572151 0.623526 9 7 0 8.633146 0.990352 -1.670447 10 6 0 -1.514146 -0.222375 -0.134601 11 6 0 -0.878719 -1.580864 0.288802 12 6 0 -1.367162 0.817513 1.004004 13 6 0 -2.998764 -0.433023 -0.467694 14 6 0 -0.818949 -2.561862 -0.886581 15 6 0 0.489495 -1.408415 0.897804 16 6 0 -3.943042 -0.806065 0.487351 17 6 0 -3.470921 -0.247513 -1.767022 18 6 0 2.659018 -0.984282 1.074833 19 6 0 -5.286140 -0.988375 0.208183 20 6 0 -4.810082 -0.419813 -2.100267 21 6 0 -3.203748 2.529765 1.300537 22 6 0 2.417576 -1.300402 2.383227 23 6 0 -5.695406 -0.787341 -1.100631 24 6 0 3.954068 -0.573989 0.498439 25 6 0 -2.799273 3.644577 -0.421977 26 6 0 5.152254 -0.726573 1.207351 27 6 0 3.990501 -0.017020 -0.785790 28 6 0 6.357683 -0.323865 0.655596 29 6 0 5.190534 0.387189 -1.349115 30 6 0 6.379744 0.236139 -0.627231 31 6 0 7.625943 0.652967 -1.204294 32 1 0 -1.530213 -1.997650 1.061655 33 1 0 -0.313008 1.081598 1.107482 34 1 0 -1.735168 0.429377 1.952599 35 1 0 -0.160316 -2.178874 -1.666839 36 1 0 -1.815100 -2.714644 -1.308523 37 1 0 -0.436401 -3.527082 -0.546717 38 1 0 -1.012721 1.183275 -1.366130 39 1 0 -2.758116 0.033286 -2.532463 40 1 0 -5.983041 -1.274816 0.985330 41 1 0 -5.163991 -0.273371 -3.113402 42 1 0 -3.613075 2.120656 2.212777 43 1 0 3.102488 -1.307230 3.218092 44 1 0 -2.866918 4.390541 -1.200597 45 1 0 5.152765 -1.174205 2.194897 46 1 0 3.064217 0.097117 -1.336115 47 1 0 7.280689 -0.446796 1.210504 48 1 0 5.210194 0.820091 -2.342800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755343 4.676626 0.000000 4 O 4.599904 4.266376 6.292659 0.000000 5 N 5.073732 3.506592 6.083425 2.957300 0.000000 6 N 2.560114 5.326231 8.705739 3.094921 4.810871 7 N 5.960654 4.643281 6.400507 2.824591 1.353463 8 N 7.159223 4.713903 5.975955 4.773219 2.188179 9 N 9.348038 12.813850 15.748222 9.486651 11.058610 10 C 3.851067 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107315 6.372482 2.392313 3.829917 12 C 3.663060 2.940643 6.368666 2.407091 1.449619 13 C 5.014792 2.369919 4.133587 2.419612 2.855132 14 C 3.920870 4.115344 6.398714 2.823895 5.019499 15 C 1.745048 4.151702 7.838994 3.014554 4.311846 16 C 5.234229 1.352251 3.588344 3.734385 3.369526 17 C 6.251297 3.613608 3.610504 2.745975 3.613083 18 C 2.534346 6.247130 9.962932 4.363009 5.656105 19 C 6.542556 2.333216 2.343797 4.864672 4.395144 20 C 7.400008 4.108183 2.353820 4.133915 4.586357 21 C 5.942850 3.576937 5.813226 4.189452 1.340487 22 C 1.715562 6.006565 10.146949 5.111252 5.867905 23 C 7.497670 3.587469 1.341101 4.989527 4.889825 24 C 3.981616 7.622048 11.115766 5.148919 6.606765 25 C 7.097831 5.188712 6.301232 4.032989 2.089253 26 C 4.705641 8.724161 12.422786 6.530654 7.789042 27 C 4.968936 8.020881 11.039555 4.835888 6.609351 28 C 6.079627 9.992342 13.521555 7.446494 8.794809 29 C 6.287199 9.382021 12.256425 6.007841 7.765088 30 C 6.759446 10.288396 13.446892 7.222852 8.784867 31 C 8.190483 11.681266 14.707479 8.451272 10.023098 32 H 2.775281 2.360268 6.080093 3.304465 4.075739 33 H 3.334543 3.904167 7.419211 2.568640 2.075251 34 H 3.346026 2.317228 6.386504 3.352830 2.059631 35 H 4.387960 4.966503 6.945161 2.534407 5.202440 36 H 4.787585 3.924991 5.467812 3.116318 5.151492 37 H 3.827543 4.629357 7.092712 3.850250 5.928581 38 H 5.212940 4.584265 6.350706 0.972466 2.488882 39 H 6.458437 4.491683 4.493320 2.328602 3.847720 40 H 6.948969 2.570444 2.608374 5.836207 5.085329 41 H 8.352826 5.191097 2.597625 4.752810 5.391995 42 H 5.822908 3.152814 5.825107 4.845604 2.128035 43 H 2.452447 6.815635 11.105670 6.150817 6.683394 44 H 8.043891 6.190765 6.756420 4.633744 3.130106 45 H 4.439305 8.714727 12.667090 7.041149 8.081528 46 H 4.898185 7.387373 10.111366 3.882195 5.891528 47 H 6.780266 10.858723 14.518106 8.493281 9.731291 48 H 7.108246 9.845506 12.366843 6.148318 8.026204 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979969 2.254793 0.000000 9 N 7.612548 10.697912 12.767869 0.000000 10 C 3.203377 2.980922 4.424078 10.334267 0.000000 11 C 2.491427 4.471346 5.864651 10.046163 1.558375 12 C 3.551049 2.430197 3.603350 10.353198 1.548997 13 C 4.652165 3.361853 4.203302 11.780235 1.536037 14 C 3.034527 5.407024 6.926107 10.127920 2.553816 15 C 1.297424 4.929549 6.487614 8.869557 2.546985 16 C 5.509460 4.205376 4.389550 12.885795 2.574307 17 C 5.475740 3.644342 4.509969 12.167583 2.548410 18 C 1.379284 6.027054 7.802490 6.864834 4.411183 19 C 6.842338 5.099578 4.859972 14.184186 3.864219 20 C 6.815254 4.634739 4.967939 13.523820 3.842658 21 C 6.049046 2.199935 1.323606 12.300756 3.533928 22 C 2.314160 6.502321 7.984983 7.766154 4.791664 23 C 7.380634 5.253395 5.111349 14.449646 4.328432 24 C 2.458210 6.738670 8.669544 5.389341 5.515954 25 C 6.440663 1.321884 1.355362 11.802703 4.085028 26 C 3.736022 7.974258 9.821075 4.831787 6.818794 27 C 2.841323 6.461771 8.566168 4.832346 5.546834 28 C 4.873829 8.820953 10.747499 3.509326 7.912043 29 C 4.223921 7.475515 9.609629 3.509791 6.841005 30 C 5.069628 8.599517 10.651975 2.595179 7.922527 31 C 6.470770 9.730490 11.798587 1.159993 9.244009 32 H 3.327947 4.961065 5.978735 10.940128 2.140768 33 H 2.963623 2.720377 4.198928 9.367971 2.164682 34 H 3.990756 3.305019 3.917091 10.997413 2.197734 35 H 2.808371 5.334544 7.110488 9.347137 2.829929 36 H 4.068584 5.512316 6.830492 11.091611 2.771294 37 H 3.275034 6.411615 7.883657 10.194443 3.500352 38 H 3.769367 1.992637 4.082510 9.652595 1.934926 39 H 5.246929 3.540006 4.826485 11.463852 2.713404 40 H 7.577857 5.922398 5.387612 15.027211 4.725770 41 H 7.554735 5.218237 5.569420 13.929827 4.711392 42 H 6.374964 3.227742 2.152822 12.896781 3.924981 43 H 3.356717 7.350444 8.732374 7.730775 5.807821 44 H 7.161900 2.101101 2.150388 12.001397 4.923954 45 H 4.091006 8.430875 10.131127 5.633759 7.126027 46 H 2.472407 5.646693 7.817559 5.650010 4.744167 47 H 5.836495 9.801989 11.669088 3.492050 8.899933 48 H 4.856339 7.560018 9.748381 3.492513 7.153994 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075551 0.000000 15 C 1.507525 2.900554 3.870907 2.495294 0.000000 16 C 3.166988 3.088381 1.393891 3.838030 4.492069 17 C 3.567036 3.638497 1.394847 3.628270 4.912625 18 C 3.672783 4.411531 5.890142 4.293269 2.217670 19 C 4.447797 4.387818 2.448942 4.861087 5.831807 20 C 4.744608 4.798039 2.438513 4.689409 6.168572 21 C 4.829766 2.528396 3.456410 6.032861 5.414010 22 C 3.915461 4.551050 6.181976 4.770536 2.436318 23 C 5.075497 5.073336 2.792495 5.193705 6.529354 24 C 4.941010 5.523347 7.021051 5.352720 3.585949 25 C 5.612395 3.475148 4.082733 6.531266 6.171754 26 C 6.160047 6.702860 8.326526 6.588483 4.722505 27 C 5.225865 5.710023 7.008856 5.442168 4.126441 28 C 7.353917 7.816481 9.424266 7.674047 5.972483 29 C 6.587248 6.980382 8.277333 6.710047 5.511135 30 C 7.538296 7.938103 9.403704 7.727694 6.302803 31 C 8.919003 9.261727 10.705435 9.041696 7.719910 32 H 1.093369 2.820470 2.635072 2.149385 2.110276 33 H 2.842353 1.091645 3.462447 4.184144 2.624527 34 H 2.746415 1.088995 2.863254 4.224679 3.072328 35 H 2.167545 4.191445 3.541572 1.090542 2.755586 36 H 2.171109 4.245534 2.704413 1.092563 3.447502 37 H 2.163677 4.706013 4.018103 1.092474 2.726292 38 H 3.224472 2.424241 2.713663 3.780683 3.754851 39 H 3.754617 3.880253 2.130405 3.633743 4.938847 40 H 5.160710 5.067991 3.424296 5.641665 6.474507 41 H 5.625663 5.706046 3.422494 5.392153 7.024243 42 H 4.987949 2.864165 3.752809 6.272092 5.569074 43 H 4.950316 5.421669 7.181541 5.813786 3.495956 44 H 6.467528 4.458258 4.880707 7.254564 7.021160 45 H 6.338562 6.920593 8.607332 6.861667 4.845967 46 H 4.582872 5.062830 6.147759 4.727709 3.726421 47 H 8.289245 8.742222 10.415550 8.629914 6.866062 48 H 7.054415 7.379886 8.513125 7.064612 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630543 6.796699 0.000000 19 C 1.383865 2.783043 7.992286 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512206 4.146633 6.838969 4.231654 4.779727 22 C 6.655537 7.280627 1.367524 8.010955 8.550801 23 C 2.364913 2.384077 8.635266 1.385968 1.384972 24 C 7.900528 7.769772 1.475712 9.254048 9.142613 25 C 4.684368 4.172364 7.311616 5.295834 4.835213 26 C 9.124097 9.134306 2.510020 10.489373 10.501552 27 C 8.073698 7.529194 2.484021 9.380170 8.907321 28 C 10.313379 10.123061 3.780481 11.671348 11.503173 29 C 9.392480 8.694728 3.763646 10.680733 10.061203 30 C 10.434961 9.928174 4.269690 11.759685 11.305412 31 C 11.782694 11.147552 5.704853 13.092402 12.514326 32 H 2.751626 3.851070 4.310075 3.981712 4.821292 33 H 4.138234 4.472328 3.619650 5.461279 5.724296 34 H 2.923693 4.160119 4.698700 4.202666 5.157708 35 H 4.564445 3.834097 4.110043 5.586328 4.990239 36 H 3.375792 3.006443 5.356517 4.162754 3.855259 37 H 4.557385 4.631742 4.321675 5.525837 5.585492 38 H 3.997455 2.872388 4.913072 5.045456 4.186741 39 H 3.350796 1.082977 6.587364 3.865984 2.145380 40 H 2.151582 3.865429 8.647405 1.082440 3.409952 41 H 3.839257 2.163306 8.902032 3.399864 1.083115 42 H 3.413454 4.633274 7.090466 4.060001 5.146762 43 H 7.572821 8.317696 2.212357 8.917976 9.575032 44 H 5.568835 4.711390 8.037554 6.063829 5.265435 45 H 9.262017 9.535382 2.740326 10.627902 10.875471 46 H 7.296743 6.558390 2.673252 8.561052 7.928161 47 H 11.252741 11.158068 4.654798 12.618365 12.535896 48 H 9.717812 8.765446 4.630818 10.952218 10.099610 21 22 23 24 25 21 C 0.000000 22 C 6.887792 0.000000 23 C 4.793449 8.844261 0.000000 24 C 7.842893 2.537896 9.783399 0.000000 25 C 2.091282 7.716055 5.337607 8.015677 0.000000 26 C 8.968567 3.031572 11.090635 1.400532 9.218918 27 C 7.911769 3.763487 9.721590 1.400280 7.722739 28 C 9.999006 4.411665 12.189180 2.421699 10.037906 29 C 9.059539 4.946478 10.951938 2.422017 8.677971 30 C 10.040933 5.207936 12.127690 2.794162 9.793566 31 C 11.272921 6.619143 13.399387 4.229348 10.874138 32 H 4.832728 4.221107 4.846561 5.693976 5.970461 33 H 3.238956 3.841554 6.110556 4.617341 3.884536 34 H 2.644531 4.519165 5.146464 5.957242 4.136236 35 H 6.343428 4.880602 5.735344 4.918561 6.513552 36 H 6.019914 5.791774 4.337567 6.413332 6.495711 37 H 6.910568 4.657022 5.955681 5.393452 7.551915 38 H 3.704692 5.656259 5.087371 5.588702 3.184526 39 H 4.595963 7.261578 3.369160 7.389761 4.182974 40 H 4.722146 8.516169 2.161388 9.973684 6.026385 41 H 5.584172 9.420609 2.144251 9.811970 5.309046 42 H 1.080325 6.935520 4.875573 8.213509 3.150641 43 H 7.626806 1.079885 9.814509 2.942677 8.520639 44 H 3.135540 8.553158 5.900914 8.605762 1.080410 45 H 9.184257 2.744568 11.344293 2.162199 9.659379 46 H 7.221987 4.025507 8.807310 2.146579 6.913801 47 H 10.899149 5.074820 13.184701 3.404353 11.000453 48 H 9.326913 5.884772 11.093192 3.404988 8.707402 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391041 33 H 5.757478 4.828212 6.832105 6.066799 6.965412 34 H 7.023404 6.362494 8.230664 7.672578 8.517316 35 H 6.212370 4.762262 7.163733 5.942829 7.048791 36 H 7.669816 6.423040 8.738878 7.661718 8.736519 37 H 6.492509 5.654658 7.606953 6.901287 7.786408 38 H 6.948183 5.177812 7.789847 6.254152 7.489432 39 H 8.782799 6.971172 9.663802 8.044041 9.336571 40 H 11.150994 10.207373 12.381701 11.535193 12.558734 41 H 11.193713 9.449244 12.122577 10.524506 11.819410 42 H 9.270846 8.448399 10.383474 9.653783 10.558101 43 H 2.929468 4.299335 4.257898 5.300036 5.282888 44 H 9.812757 8.162283 10.524465 8.998412 10.153254 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279793 3.311413 0.000000 34 H 9.881618 2.593500 1.778245 0.000000 35 H 8.298138 3.058454 4.283789 4.731116 0.000000 36 H 10.024219 2.492586 4.743924 4.530582 1.775881 37 H 9.105307 2.474358 4.898115 4.856639 1.774419 38 H 8.656439 4.034875 2.572682 3.479117 3.481531 39 H 10.486979 4.306986 4.508515 4.617260 3.520159 40 H 13.918163 4.511761 6.141407 4.678067 6.461846 41 H 12.964768 5.797290 6.571440 6.157519 5.546192 42 H 11.838329 4.756452 3.632047 2.540601 6.742323 43 H 6.622803 5.156435 4.671915 5.293410 5.938704 44 H 11.138654 6.907499 4.774807 5.187902 7.120413 45 H 4.583631 6.828213 6.012137 7.076285 6.644637 46 H 4.597357 5.589824 4.283225 5.827532 3.960697 47 H 2.675805 8.947587 7.746667 9.088678 8.163808 48 H 2.675812 8.059967 6.517560 8.175644 6.188141 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980063 4.815708 0.000000 39 H 3.152527 4.691457 2.393576 0.000000 40 H 4.970573 6.179408 6.022927 4.948347 0.000000 41 H 4.520229 6.286860 4.733689 2.493945 4.298062 42 H 6.245990 7.042940 4.522068 5.254081 4.318865 43 H 6.830354 5.623634 6.644747 8.319408 9.355914 44 H 7.183427 8.308052 3.708370 4.557562 6.825303 45 H 7.949720 6.655167 7.500123 9.294515 11.201757 46 H 5.631563 5.100225 4.219250 5.944316 9.440561 47 H 9.706803 8.492907 8.836110 10.724640 13.291458 48 H 7.932139 7.349004 6.309553 8.009307 11.863962 41 42 43 44 45 41 H 0.000000 42 H 6.041927 0.000000 43 H 10.463811 7.606566 0.000000 44 H 5.539624 4.166563 9.360728 0.000000 45 H 11.637224 9.364635 2.295269 10.334945 0.000000 46 H 8.426115 7.827872 4.765969 7.323266 4.294920 47 H 13.175595 11.237013 4.714671 11.497268 2.454835 48 H 10.460076 10.014731 6.315967 8.904633 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296513082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875344280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000506 -0.000003436 -0.000002314 2 9 0.000000389 -0.000002289 -0.000000337 3 9 -0.000000484 0.000001996 0.000000390 4 8 -0.000000392 0.000001721 0.000000445 5 7 0.000000040 -0.000000830 0.000003481 6 7 -0.000000128 -0.000000512 -0.000001526 7 7 0.000000055 0.000000654 0.000004118 8 7 0.000000327 -0.000000814 0.000005502 9 7 -0.000000348 0.000001914 -0.000000588 10 6 0.000000006 0.000000153 0.000000304 11 6 0.000000094 -0.000000365 -0.000001690 12 6 0.000000254 -0.000001358 0.000001357 13 6 -0.000000147 0.000000616 0.000000385 14 6 -0.000000291 0.000001168 -0.000003048 15 6 0.000000258 -0.000001196 -0.000001980 16 6 0.000000358 -0.000000477 -0.000000126 17 6 -0.000000526 0.000002417 0.000000435 18 6 0.000000327 -0.000001396 -0.000001675 19 6 -0.000000304 -0.000000174 -0.000000209 20 6 -0.000000385 0.000002872 0.000000632 21 6 0.000000415 -0.000001826 0.000004174 22 6 0.000000544 -0.000003316 -0.000002180 23 6 -0.000000037 0.000001539 0.000000694 24 6 0.000000084 -0.000000843 -0.000001585 25 6 0.000000006 0.000000694 0.000005582 26 6 0.000000300 -0.000001710 -0.000002079 27 6 -0.000000146 0.000000892 -0.000000805 28 6 0.000000119 -0.000001006 -0.000002008 29 6 -0.000000081 0.000001579 -0.000000447 30 6 -0.000000063 0.000000625 -0.000001051 31 6 -0.000000456 0.000001297 -0.000000660 32 1 0.000000222 -0.000001455 -0.000002122 33 1 0.000000306 -0.000001469 0.000001612 34 1 0.000000440 -0.000002552 0.000001072 35 1 -0.000000460 0.000002153 -0.000002686 36 1 -0.000000404 0.000001728 -0.000003067 37 1 -0.000000213 0.000000684 -0.000004441 38 1 -0.000000189 0.000001820 0.000001925 39 1 -0.000000528 0.000003408 0.000000838 40 1 0.000000263 -0.000001170 -0.000000155 41 1 -0.000000726 0.000004215 0.000000963 42 1 0.000000525 -0.000002851 0.000003758 43 1 0.000000740 -0.000004364 -0.000002320 44 1 -0.000000142 0.000001641 0.000006573 45 1 0.000000471 -0.000003104 -0.000002556 46 1 -0.000000317 0.000001662 -0.000000468 47 1 0.000000242 -0.000001845 -0.000002141 48 1 -0.000000522 0.000002908 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001810 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 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= 1.36D-12 DEPred=-2.31D-11 R=-5.91D-02 Trust test=-5.91D-02 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00185 0.00295 0.00341 0.00501 0.00614 Eigenvalues --- 0.00794 0.00921 0.01194 0.01484 0.01533 Eigenvalues --- 0.01748 0.01873 0.01968 0.02094 0.02102 Eigenvalues --- 0.02147 0.02161 0.02175 0.02195 0.02208 Eigenvalues --- 0.02212 0.02218 0.02231 0.02250 0.02260 Eigenvalues --- 0.02273 0.02281 0.02288 0.02319 0.02481 Eigenvalues --- 0.02520 0.02713 0.03048 0.03777 0.03968 Eigenvalues --- 0.04956 0.05261 0.05291 0.05577 0.05612 Eigenvalues --- 0.05700 0.06007 0.06523 0.06607 0.07063 Eigenvalues --- 0.07649 0.08223 0.08579 0.09290 0.12199 Eigenvalues --- 0.14235 0.15204 0.15434 0.15890 0.15990 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16029 0.16099 0.16158 0.16415 0.17169 Eigenvalues --- 0.17480 0.19426 0.21050 0.21937 0.22098 Eigenvalues --- 0.22731 0.22901 0.23255 0.23914 0.24084 Eigenvalues --- 0.24270 0.24686 0.24837 0.25033 0.25205 Eigenvalues --- 0.25460 0.25842 0.26277 0.26709 0.27263 Eigenvalues --- 0.28655 0.29268 0.29802 0.30280 0.31956 Eigenvalues --- 0.32386 0.32598 0.33724 0.34505 0.34528 Eigenvalues --- 0.34619 0.34666 0.34811 0.35009 0.35066 Eigenvalues --- 0.35427 0.35488 0.35550 0.35570 0.35644 Eigenvalues --- 0.35722 0.35799 0.36025 0.36061 0.36226 Eigenvalues --- 0.36572 0.40235 0.41569 0.42004 0.42551 Eigenvalues --- 0.42914 0.43482 0.44115 0.45573 0.46291 Eigenvalues --- 0.46584 0.46809 0.47565 0.47624 0.47873 Eigenvalues --- 0.47897 0.49090 0.49705 0.50175 0.52031 Eigenvalues --- 0.52417 0.53502 0.55317 0.56441 0.61231 Eigenvalues --- 0.63955 0.65648 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.94688712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90124 0.09876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 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2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08826 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 -0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84316 -0.00000 0.00000 0.00002 0.00002 -2.84315 D6 -0.75742 0.00000 0.00000 0.00002 0.00002 -0.75740 D7 1.35578 0.00000 0.00000 0.00002 0.00002 1.35580 D8 3.03744 0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00002 -1.02796 D11 1.05840 -0.00000 -0.00000 -0.00001 -0.00002 1.05839 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00002 3.12152 D13 1.97337 -0.00000 -0.00000 -0.00002 -0.00003 1.97334 D14 -2.22347 -0.00000 -0.00000 -0.00002 -0.00003 -2.22350 D15 -0.16034 -0.00000 -0.00000 -0.00002 -0.00003 -0.16036 D16 -0.01600 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11910 -0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13799 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00002 0.00003 -2.92630 D90 0.21690 0.00000 0.00000 0.00002 0.00003 0.21692 D91 0.22994 0.00000 0.00000 0.00002 0.00002 0.22997 D92 -2.91002 -0.00000 0.00000 0.00002 0.00002 -2.91000 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.680605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701338 2.596191 2 9 0 -3.549685 -0.999792 1.766538 3 9 0 -6.991865 -0.956863 -1.398962 4 8 0 -0.814833 0.236471 -1.265656 5 7 0 -2.119174 2.019128 0.700671 6 7 0 1.555769 -1.052693 0.249864 7 7 0 -1.848921 2.725760 -0.421602 8 7 0 -3.658755 3.572145 0.623492 9 7 0 8.633143 0.990345 -1.670464 10 6 0 -1.514147 -0.222373 -0.134591 11 6 0 -0.878719 -1.580860 0.288817 12 6 0 -1.367171 0.817516 1.004014 13 6 0 -2.998762 -0.433024 -0.467690 14 6 0 -0.818952 -2.561864 -0.886561 15 6 0 0.489497 -1.408409 0.897814 16 6 0 -3.943043 -0.806075 0.487348 17 6 0 -3.470915 -0.247507 -1.767019 18 6 0 2.659021 -0.984278 1.074836 19 6 0 -5.286139 -0.988388 0.208175 20 6 0 -4.810075 -0.419810 -2.100270 21 6 0 -3.203773 2.529758 1.300510 22 6 0 2.417582 -1.300396 2.383232 23 6 0 -5.695401 -0.787348 -1.100639 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799259 3.644582 -0.421987 26 6 0 5.152261 -0.726600 1.207335 27 6 0 3.990496 -0.016992 -0.785780 28 6 0 6.357689 -0.323894 0.655575 29 6 0 5.190528 0.387216 -1.349109 30 6 0 6.379743 0.236137 -0.627240 31 6 0 7.625941 0.652963 -1.204307 32 1 0 -1.530211 -1.997643 1.061674 33 1 0 -0.313018 1.081601 1.107501 34 1 0 -1.735186 0.429381 1.952606 35 1 0 -0.160323 -2.178878 -1.666824 36 1 0 -1.815105 -2.714650 -1.308498 37 1 0 -0.436401 -3.527081 -0.546694 38 1 0 -1.012707 1.183279 -1.366113 39 1 0 -2.758109 0.033300 -2.532455 40 1 0 -5.983042 -1.274837 0.985317 41 1 0 -5.163980 -0.273362 -3.113404 42 1 0 -3.613122 2.120642 2.212738 43 1 0 3.102498 -1.307223 3.218094 44 1 0 -2.866888 4.390549 -1.200605 45 1 0 5.152777 -1.174253 2.194871 46 1 0 3.064208 0.097166 -1.336093 47 1 0 7.280699 -0.446847 1.210472 48 1 0 5.210182 0.820138 -2.342785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073739 3.506609 6.083428 2.957298 0.000000 6 N 2.560114 5.326233 8.705737 3.094915 4.810875 7 N 5.960649 4.643306 6.400533 2.824592 1.353463 8 N 7.159237 4.713921 5.975940 4.773205 2.188179 9 N 9.348038 12.813857 15.748213 9.486646 11.058617 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107308 6.372482 2.392313 3.829917 12 C 3.663066 2.940649 6.368665 2.407092 1.449619 13 C 5.014797 2.369919 4.133588 2.419611 2.855134 14 C 3.920868 4.115326 6.398706 2.823900 5.019498 15 C 1.745048 4.151704 7.838996 3.014550 4.311849 16 C 5.234238 1.352251 3.588345 3.734384 3.369537 17 C 6.251303 3.613608 3.610504 2.745974 3.613077 18 C 2.534346 6.247138 9.962933 4.363003 5.656112 19 C 6.542567 2.333216 2.343797 4.864672 4.395153 20 C 7.400015 4.108183 2.353820 4.133913 4.586353 21 C 5.942868 3.576948 5.813202 4.189440 1.340487 22 C 1.715562 6.006576 10.146956 5.111248 5.867914 23 C 7.497679 3.587469 1.341101 4.989526 4.889828 24 C 3.981616 7.622055 11.115764 5.148913 6.606772 25 C 7.097833 5.188737 6.301248 4.032982 2.089253 26 C 4.705642 8.724174 12.422786 6.530651 7.789063 27 C 4.968935 8.020883 11.039548 4.835878 6.609341 28 C 6.079628 9.992354 13.521552 7.446490 8.794828 29 C 6.287198 9.382024 12.256416 6.007832 7.765081 30 C 6.759445 10.288404 13.446885 7.222846 8.784874 31 C 8.190483 11.681273 14.707470 8.451266 10.023104 32 H 2.775280 2.360258 6.080100 3.304466 4.075738 33 H 3.334539 3.904170 7.419211 2.568645 2.075251 34 H 3.346043 2.317232 6.386498 3.352831 2.059631 35 H 4.387961 4.966487 6.945145 2.534409 5.202440 36 H 4.787583 3.924966 5.467801 3.116327 5.151492 37 H 3.827539 4.629339 7.092707 3.850252 5.928582 38 H 5.212930 4.584273 6.350718 0.972466 2.488877 39 H 6.458440 4.491682 4.493320 2.328600 3.847707 40 H 6.948980 2.570443 2.608375 5.836207 5.085341 41 H 8.352833 5.191097 2.597624 4.752808 5.391987 42 H 5.822937 3.152812 5.825060 4.845590 2.128035 43 H 2.452448 6.815649 11.105680 6.150813 6.683404 44 H 8.043888 6.190793 6.756448 4.633737 3.130107 45 H 4.439306 8.714743 12.667092 7.041148 8.081558 46 H 4.898184 7.387369 10.111357 3.882181 5.891502 47 H 6.780267 10.858738 14.518104 8.493279 9.731318 48 H 7.108245 9.845504 12.366830 6.148307 8.026186 6 7 8 9 10 6 N 0.000000 7 N 5.130252 0.000000 8 N 6.979970 2.254793 0.000000 9 N 7.612548 10.697896 12.767877 0.000000 10 C 3.203377 2.980928 4.424070 10.334267 0.000000 11 C 2.491427 4.471349 5.864646 10.046163 1.558375 12 C 3.551057 2.430197 3.603350 10.353211 1.548997 13 C 4.652164 3.361871 4.203290 11.780232 1.536037 14 C 3.034528 5.407031 6.926096 10.127921 2.553815 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509460 4.205401 4.389552 12.885796 2.574306 17 C 5.475737 3.644356 4.509940 12.167573 2.548410 18 C 1.379284 6.027043 7.802499 6.864833 4.411185 19 C 6.842337 5.099607 4.859972 14.184184 3.864220 20 C 6.815250 4.634757 4.967909 13.523808 3.842657 21 C 6.049054 2.199935 1.323606 12.300775 3.533918 22 C 2.314160 6.502313 7.984999 7.766153 4.791666 23 C 7.380632 5.253420 5.111333 14.449638 4.328432 24 C 2.458210 6.738657 8.669553 5.389340 5.515955 25 C 6.440656 1.321884 1.355363 11.802690 4.085027 26 C 3.736020 7.974256 9.821104 4.831787 6.818798 27 C 2.841326 6.461741 8.566154 4.832345 5.546830 28 C 4.873827 8.820949 10.747525 3.509326 7.912046 29 C 4.223923 7.475486 9.609617 3.509791 6.841002 30 C 5.069628 8.599501 10.651982 2.595179 7.922527 31 C 6.470770 9.730474 11.798595 1.159993 9.244010 32 H 3.327948 4.961070 5.978732 10.940128 2.140769 33 H 2.963633 2.720369 4.198931 9.367989 2.164683 34 H 3.990772 3.305019 3.917093 10.997434 2.197734 35 H 2.808373 5.334549 7.110473 9.347140 2.829927 36 H 4.068585 5.512330 6.830477 11.091613 2.771295 37 H 3.275033 6.411621 7.883648 10.194440 3.500352 38 H 3.769353 1.992637 4.082496 9.652579 1.934927 39 H 5.246925 3.540009 4.826447 11.463838 2.713403 40 H 7.577856 5.922428 5.387621 15.027211 4.725769 41 H 7.554731 5.218252 5.569383 13.929811 4.711392 42 H 6.374980 3.227742 2.152822 12.896815 3.924968 43 H 3.356717 7.350434 8.732396 7.730773 5.807824 44 H 7.161888 2.101101 2.150388 12.001370 4.923956 45 H 4.091002 8.430883 10.131170 5.633759 7.126033 46 H 2.472413 5.646648 7.817524 5.650010 4.744159 47 H 5.836492 9.801993 11.669126 3.492050 8.899939 48 H 4.856342 7.559978 9.748353 3.492513 7.153988 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838016 4.492071 17 C 3.567040 3.638493 1.394848 3.628273 4.912626 18 C 3.672783 4.411542 5.890143 4.293268 2.217670 19 C 4.447795 4.387820 2.448942 4.861073 5.831809 20 C 4.744611 4.798035 2.438513 4.689408 6.168574 21 C 4.829760 2.528396 3.456391 6.032849 5.414016 22 C 3.915461 4.551061 6.181980 4.770535 2.436318 23 C 5.075498 5.073334 2.792495 5.193697 6.529356 24 C 4.941010 5.523359 7.021050 5.352720 3.585949 25 C 5.612394 3.475148 4.082739 6.531264 6.171751 26 C 6.160045 6.702882 8.326528 6.588473 4.722503 27 C 5.225868 5.710023 7.008851 5.442180 4.126442 28 C 7.353916 7.816502 9.424267 7.674039 5.972481 29 C 6.587251 6.980384 8.277328 6.710057 5.511136 30 C 7.538296 7.938116 9.403701 7.727695 6.302803 31 C 8.919003 9.261740 10.705433 9.041697 7.719909 32 H 1.093370 2.820466 2.635076 2.149384 2.110276 33 H 2.842351 1.091645 3.462446 4.184147 2.624529 34 H 2.746416 1.088995 2.863250 4.224678 3.072340 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092564 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424237 2.713672 3.780688 3.754841 39 H 3.754623 3.880246 2.130405 3.633754 4.938847 40 H 5.160705 5.067993 3.424296 5.641648 6.474508 41 H 5.625667 5.706041 3.422494 5.392155 7.024245 42 H 4.987941 2.864166 3.752778 6.272073 5.569085 43 H 4.950316 5.421680 7.181546 5.813785 3.495957 44 H 6.467529 4.458257 4.880719 7.254565 7.021154 45 H 6.338557 6.920622 8.607336 6.861650 4.845964 46 H 4.582878 5.062818 6.147750 4.727732 3.726424 47 H 8.289242 8.742248 10.415553 8.629901 6.866060 48 H 7.054419 7.379881 8.513117 7.064629 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630547 6.796697 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512198 4.146601 6.838987 4.231643 4.779693 22 C 6.655546 7.280629 1.367524 8.010964 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900531 7.769767 1.475712 9.254050 9.142608 25 C 4.684387 4.172360 7.311611 5.295856 4.835214 26 C 9.124103 9.134302 2.510020 10.489378 10.501548 27 C 8.073695 7.529185 2.484021 9.380166 8.907311 28 C 10.313384 10.123056 3.780481 11.671352 11.503167 29 C 9.392478 8.694718 3.763646 10.680729 10.061192 30 C 10.434962 9.928166 4.269690 11.759685 11.305402 31 C 11.782694 11.147543 5.704853 13.092400 12.514315 32 H 2.751625 3.851079 4.310075 3.981715 4.821302 33 H 4.138236 4.472326 3.619661 5.461280 5.724294 34 H 2.923690 4.160113 4.698720 4.202663 5.157700 35 H 4.564429 3.834091 4.110045 5.586311 4.990229 36 H 3.375773 3.006450 5.356517 4.162734 3.855261 37 H 4.557374 4.631747 4.321671 5.525826 5.585495 38 H 3.997464 2.872397 4.913056 5.045468 4.186751 39 H 3.350795 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839256 2.163306 8.902029 3.399864 1.083115 42 H 3.413429 4.633229 7.090496 4.059967 5.146711 43 H 7.572831 8.317699 2.212356 8.917988 9.575036 44 H 5.568860 4.711394 8.037542 6.063860 5.265447 45 H 9.262026 9.535381 2.740326 10.627910 10.875469 46 H 7.296735 6.558379 2.673252 8.561045 7.928150 47 H 11.252748 11.158064 4.654797 12.618371 12.535891 48 H 9.717806 8.765434 4.630817 10.952211 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793424 8.844268 0.000000 24 C 7.842912 2.537895 9.783397 0.000000 25 C 2.091282 7.716055 5.337622 8.015669 0.000000 26 C 8.968604 3.031574 11.090635 1.400531 9.218926 27 C 7.911767 3.763485 9.721583 1.400280 7.722710 28 C 9.999042 4.411666 12.189178 2.421699 10.037910 29 C 9.059539 4.946476 10.951930 2.422017 8.677942 30 C 10.040951 5.207935 12.127684 2.794162 9.793555 31 C 11.272940 6.619142 13.399380 4.229348 10.874125 32 H 4.832723 4.221107 4.846567 5.693976 5.970463 33 H 3.238962 3.841560 6.110556 4.617356 3.884533 34 H 2.644534 4.519188 5.146458 5.957264 4.136237 35 H 6.343415 4.880602 5.735329 4.918563 6.513546 36 H 6.019895 5.791772 4.337556 6.413332 6.495713 37 H 6.910558 4.657017 5.955676 5.393449 7.551914 38 H 3.704680 5.656246 5.087383 5.588685 3.184518 39 H 4.595926 7.261577 3.369160 7.389753 4.182956 40 H 4.722142 8.516179 2.161388 9.973687 6.026413 41 H 5.584133 9.420610 2.144251 9.811963 5.309041 42 H 1.080325 6.935559 4.875526 8.213540 3.150642 43 H 7.626835 1.079885 9.814517 2.942676 8.520640 44 H 3.135540 8.553150 5.900940 8.605744 1.080410 45 H 9.184307 2.744573 11.344295 2.162199 9.659399 46 H 7.221964 4.025504 8.807300 2.146580 6.913754 47 H 10.899195 5.074822 13.184701 3.404353 11.000467 48 H 9.326899 5.884769 11.093181 3.404988 8.707359 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803837 6.149331 8.073743 7.527798 8.391042 33 H 5.757503 4.828215 6.832130 6.066805 6.965429 34 H 7.023436 6.362503 8.230695 7.672588 8.517337 35 H 6.212363 4.762278 7.163728 5.942843 7.048795 36 H 7.669808 6.423052 8.738871 7.661730 8.736521 37 H 6.492492 5.654671 7.606939 6.901298 7.786406 38 H 6.948172 5.177787 7.789835 6.254129 7.489415 39 H 8.782791 6.971160 9.663793 8.044028 9.336559 40 H 11.151001 10.207371 12.381707 11.535190 12.558736 41 H 11.193706 9.449233 12.122567 10.524492 11.819398 42 H 9.270899 8.448408 10.383525 9.653796 10.558134 43 H 2.929472 4.299331 4.257900 5.300032 5.282887 44 H 9.812754 8.162244 10.524458 8.998371 10.153230 45 H 1.084261 3.402121 2.131750 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279811 3.311405 0.000000 34 H 9.881639 2.593496 1.778245 0.000000 35 H 8.298141 3.058454 4.283797 4.731119 0.000000 36 H 10.024222 2.492585 4.743926 4.530576 1.775881 37 H 9.105305 2.474359 4.898116 4.856639 1.774419 38 H 8.656423 4.034876 2.572677 3.479114 3.481535 39 H 10.486965 4.306997 4.508512 4.617252 3.520161 40 H 13.918164 4.511760 6.141408 4.678064 6.461826 41 H 12.964753 5.797301 6.571438 6.157511 5.546185 42 H 11.838362 4.756442 3.632057 2.540605 6.742306 43 H 6.622801 5.156435 4.671920 5.293434 5.938705 44 H 11.138628 6.907503 4.774802 5.187903 7.120409 45 H 4.583631 6.828208 6.012168 7.076325 6.644621 46 H 4.597357 5.589829 4.283214 5.827529 3.960727 47 H 2.675805 8.947583 7.746696 9.088715 8.163797 48 H 2.675812 8.059970 6.517559 8.175647 6.188161 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152547 4.691470 2.393582 0.000000 40 H 4.970548 6.179393 6.022938 4.948347 0.000000 41 H 4.520236 6.286867 4.733699 2.493945 4.298062 42 H 6.245960 7.042926 4.522055 5.254037 4.318838 43 H 6.830352 5.623629 6.644732 8.319407 9.355927 44 H 7.183435 8.308052 3.708364 4.557552 6.825340 45 H 7.949704 6.655140 7.500117 9.294509 11.201767 46 H 5.631586 5.100253 4.219215 5.944302 9.440554 47 H 9.706791 8.492885 8.836101 10.724631 13.291467 48 H 7.932158 7.349023 6.309525 8.009291 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041872 0.000000 43 H 10.463814 7.606613 0.000000 44 H 5.539630 4.166564 9.360720 0.000000 45 H 11.637219 9.364701 2.295280 10.334955 0.000000 46 H 8.426103 7.827860 4.765962 7.323209 4.294920 47 H 13.175585 11.237076 4.714675 11.497270 2.454835 48 H 10.460059 10.014729 6.315961 8.904576 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295014501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873845504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2471 1009. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2900 1143. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000495 -0.000003496 -0.000002345 2 9 0.000000377 -0.000002249 -0.000000392 3 9 -0.000000257 0.000002014 0.000000494 4 8 -0.000000190 0.000001598 0.000000681 5 7 0.000000014 -0.000000954 0.000003260 6 7 0.000000068 -0.000000371 -0.000001546 7 7 0.000000099 0.000000625 0.000003593 8 7 0.000000501 -0.000001045 0.000005850 9 7 -0.000000390 0.000001932 -0.000000550 10 6 0.000000063 0.000000137 0.000000084 11 6 0.000000019 -0.000000383 -0.000001789 12 6 0.000000422 -0.000001483 0.000001510 13 6 -0.000000077 0.000000764 0.000000078 14 6 -0.000000257 0.000001096 -0.000003154 15 6 0.000000246 -0.000001209 -0.000001776 16 6 0.000000012 -0.000000634 0.000000276 17 6 -0.000000481 0.000002434 0.000000482 18 6 0.000000122 -0.000001550 -0.000001897 19 6 0.000000038 -0.000000141 0.000000046 20 6 -0.000000492 0.000002843 0.000000731 21 6 0.000000082 -0.000001236 0.000004313 22 6 0.000000549 -0.000003237 -0.000002088 23 6 -0.000000327 0.000001614 0.000000215 24 6 0.000000200 -0.000000823 -0.000001479 25 6 -0.000000035 0.000000534 0.000005801 26 6 0.000000308 -0.000001722 -0.000002024 27 6 -0.000000176 0.000000924 -0.000000970 28 6 0.000000005 -0.000001091 -0.000001637 29 6 -0.000000284 0.000001513 -0.000000515 30 6 -0.000000078 0.000000701 -0.000001200 31 6 -0.000000246 0.000001311 -0.000000740 32 1 0.000000170 -0.000001361 -0.000002129 33 1 0.000000342 -0.000001451 0.000001638 34 1 0.000000400 -0.000002582 0.000001122 35 1 -0.000000433 0.000002180 -0.000002700 36 1 -0.000000359 0.000001743 -0.000003033 37 1 -0.000000222 0.000000717 -0.000004435 38 1 -0.000000332 0.000001864 0.000001925 39 1 -0.000000568 0.000003342 0.000000802 40 1 0.000000195 -0.000001160 -0.000000177 41 1 -0.000000711 0.000004200 0.000000963 42 1 0.000000622 -0.000002791 0.000003686 43 1 0.000000729 -0.000004350 -0.000002319 44 1 -0.000000138 0.000001585 0.000006550 45 1 0.000000473 -0.000003021 -0.000002599 46 1 -0.000000285 0.000001583 -0.000000469 47 1 0.000000298 -0.000001787 -0.000002106 48 1 -0.000000512 0.000002872 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000101 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= -1.27D-11 DEPred=-1.68D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00303 0.00366 0.00500 0.00650 Eigenvalues --- 0.00798 0.00926 0.01183 0.01491 0.01536 Eigenvalues --- 0.01746 0.01873 0.01969 0.02098 0.02102 Eigenvalues --- 0.02147 0.02162 0.02175 0.02197 0.02208 Eigenvalues --- 0.02213 0.02218 0.02230 0.02249 0.02263 Eigenvalues --- 0.02270 0.02281 0.02288 0.02320 0.02478 Eigenvalues --- 0.02516 0.02710 0.03117 0.03694 0.03993 Eigenvalues --- 0.04962 0.05223 0.05286 0.05575 0.05614 Eigenvalues --- 0.05699 0.06003 0.06507 0.06582 0.06957 Eigenvalues --- 0.07728 0.08335 0.08613 0.09294 0.12203 Eigenvalues --- 0.14534 0.15314 0.15554 0.15893 0.15986 Eigenvalues --- 0.15993 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16032 0.16091 0.16152 0.16434 0.17139 Eigenvalues --- 0.17750 0.19457 0.20344 0.21992 0.22144 Eigenvalues --- 0.22856 0.23021 0.23299 0.23921 0.24122 Eigenvalues --- 0.24368 0.24758 0.24841 0.25021 0.25163 Eigenvalues --- 0.25465 0.25854 0.26312 0.26767 0.27313 Eigenvalues --- 0.28632 0.29278 0.29804 0.30624 0.32078 Eigenvalues --- 0.32413 0.32777 0.33576 0.34513 0.34530 Eigenvalues --- 0.34610 0.34647 0.34712 0.35017 0.35106 Eigenvalues --- 0.35427 0.35490 0.35548 0.35584 0.35658 Eigenvalues --- 0.35741 0.35828 0.36028 0.36071 0.36235 Eigenvalues --- 0.36394 0.40330 0.41468 0.42015 0.42595 Eigenvalues --- 0.42965 0.43504 0.44349 0.45723 0.46342 Eigenvalues --- 0.46606 0.46807 0.47569 0.47665 0.47895 Eigenvalues --- 0.47924 0.49160 0.49887 0.50202 0.52198 Eigenvalues --- 0.52519 0.53564 0.55247 0.56493 0.61220 Eigenvalues --- 0.63874 0.65328 1.28921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.97706170D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22207 0.77793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29766 -0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 -0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 0.00000 1.89804 A20 1.87428 0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 0.00000 -0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 -0.00000 0.00000 0.00000 2.09042 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 -0.00000 0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 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-3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.670903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701332 2.596189 2 9 0 -3.549688 -0.999803 1.766533 3 9 0 -6.991863 -0.956860 -1.398972 4 8 0 -0.814833 0.236481 -1.265651 5 7 0 -2.119181 2.019125 0.700683 6 7 0 1.555770 -1.052693 0.249862 7 7 0 -1.848928 2.725763 -0.421587 8 7 0 -3.658760 3.572144 0.623514 9 7 0 8.633147 0.990328 -1.670473 10 6 0 -1.514148 -0.222370 -0.134590 11 6 0 -0.878717 -1.580859 0.288813 12 6 0 -1.367176 0.817513 1.004020 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818949 -2.561857 -0.886570 15 6 0 0.489498 -1.408407 0.897811 16 6 0 -3.943044 -0.806080 0.487343 17 6 0 -3.470914 -0.247498 -1.767020 18 6 0 2.659022 -0.984276 1.074835 19 6 0 -5.286140 -0.988393 0.208167 20 6 0 -4.810073 -0.419802 -2.100275 21 6 0 -3.203778 2.529753 1.300526 22 6 0 2.417582 -1.300391 2.383231 23 6 0 -5.695399 -0.787345 -1.100647 24 6 0 3.954071 -0.573987 0.498435 25 6 0 -2.799265 3.644586 -0.421966 26 6 0 5.152258 -0.726562 1.207350 27 6 0 3.990504 -0.017034 -0.785800 28 6 0 6.357687 -0.323860 0.655588 29 6 0 5.190536 0.387169 -1.349131 30 6 0 6.379747 0.236128 -0.627245 31 6 0 7.625945 0.652949 -1.204314 32 1 0 -1.530209 -1.997646 1.061668 33 1 0 -0.313024 1.081600 1.107511 34 1 0 -1.735193 0.429373 1.952610 35 1 0 -0.160320 -2.178867 -1.666831 36 1 0 -1.815101 -2.714642 -1.308508 37 1 0 -0.436396 -3.527075 -0.546707 38 1 0 -1.012709 1.183288 -1.366104 39 1 0 -2.758106 0.033313 -2.532454 40 1 0 -5.983043 -1.274846 0.985307 41 1 0 -5.163977 -0.273348 -3.113409 42 1 0 -3.613126 2.120634 2.212753 43 1 0 3.102496 -1.307217 3.218095 44 1 0 -2.866895 4.390557 -1.200580 45 1 0 5.152770 -1.174181 2.194901 46 1 0 3.064220 0.097095 -1.336126 47 1 0 7.280692 -0.446784 1.210498 48 1 0 5.210195 0.820058 -2.342820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599897 4.266376 6.292657 0.000000 5 N 5.073731 3.506609 6.083426 2.957298 0.000000 6 N 2.560114 5.326237 8.705739 3.094917 4.810880 7 N 5.960641 4.643306 6.400530 2.824592 1.353463 8 N 7.159228 4.713924 5.975944 4.773208 2.188179 9 N 9.348039 12.813864 15.748213 9.486648 11.058633 10 C 3.851065 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107309 6.372484 2.392313 3.829918 12 C 3.663058 2.940650 6.368664 2.407092 1.449619 13 C 5.014796 2.369919 4.133587 2.419611 2.855134 14 C 3.920872 4.115325 6.398707 2.823900 5.019499 15 C 1.745048 4.151706 7.838997 3.014549 4.311849 16 C 5.234238 1.352251 3.588345 3.734384 3.369536 17 C 6.251301 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247141 9.962934 4.363002 5.656114 19 C 6.542567 2.333216 2.343797 4.864672 4.395152 20 C 7.400015 4.108183 2.353820 4.133913 4.586352 21 C 5.942859 3.576951 5.813206 4.189442 1.340487 22 C 1.715562 6.006578 10.146957 5.111244 5.867910 23 C 7.497679 3.587469 1.341101 4.989526 4.889826 24 C 3.981617 7.622060 11.115765 5.148914 6.606779 25 C 7.097824 5.188738 6.301248 4.032984 2.089253 26 C 4.705642 8.724174 12.422787 6.530648 7.789052 27 C 4.968937 8.020894 11.039549 4.835886 6.609374 28 C 6.079628 9.992356 13.521553 7.446488 8.794822 29 C 6.287199 9.382035 12.256417 6.007840 7.765113 30 C 6.759446 10.288410 13.446886 7.222849 8.784887 31 C 8.190484 11.681280 14.707471 8.451269 10.023120 32 H 2.775281 2.360259 6.080103 3.304466 4.075738 33 H 3.334529 3.904170 7.419210 2.568646 2.075251 34 H 3.346036 2.317231 6.386496 3.352831 2.059631 35 H 4.387963 4.966487 6.945145 2.534410 5.202441 36 H 4.787586 3.924964 5.467801 3.116328 5.151491 37 H 3.827546 4.629338 7.092708 3.850253 5.928582 38 H 5.212924 4.584273 6.350717 0.972466 2.488877 39 H 6.458438 4.491683 4.493320 2.328599 3.847707 40 H 6.948981 2.570443 2.608375 5.836207 5.085340 41 H 8.352833 5.191097 2.597624 4.752808 5.391986 42 H 5.822928 3.152818 5.825066 4.845593 2.128035 43 H 2.452447 6.815650 11.105681 6.150809 6.683399 44 H 8.043880 6.190794 6.756448 4.633739 3.130106 45 H 4.439305 8.714739 12.667094 7.041141 8.081531 46 H 4.898187 7.387385 10.111359 3.882196 5.891556 47 H 6.780266 10.858736 14.518105 8.493274 9.731302 48 H 7.108247 9.845519 12.366832 6.148319 8.026234 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612547 10.697913 12.767894 0.000000 10 C 3.203379 2.980928 4.424073 10.334272 0.000000 11 C 2.491427 4.471349 5.864648 10.046161 1.558375 12 C 3.551062 2.430197 3.603350 10.353224 1.548997 13 C 4.652166 3.361870 4.203294 11.780234 1.536037 14 C 3.034525 5.407031 6.926099 10.127914 2.553815 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509463 4.205400 4.389556 12.885800 2.574307 17 C 5.475738 3.644353 4.509945 12.167573 2.548410 18 C 1.379284 6.027045 7.802501 6.864834 4.411185 19 C 6.842339 5.099604 4.859976 14.184187 3.864220 20 C 6.815251 4.634754 4.967914 13.523807 3.842657 21 C 6.049059 2.199935 1.323606 12.300791 3.533920 22 C 2.314160 6.502308 7.984993 7.766155 4.791664 23 C 7.380633 5.253417 5.111338 14.449639 4.328432 24 C 2.458210 6.738664 8.669559 5.389341 5.515957 25 C 6.440661 1.321884 1.355362 11.802707 4.085029 26 C 3.736022 7.974245 9.821088 4.831787 6.818796 27 C 2.841322 6.461776 8.566190 4.832345 5.546840 28 C 4.873829 8.820943 10.747515 3.509326 7.912045 29 C 4.223920 7.475521 9.609653 3.509791 6.841012 30 C 5.069628 8.599515 10.651996 2.595179 7.922532 31 C 6.470770 9.730490 11.798611 1.159993 9.244014 32 H 3.327947 4.961070 5.978734 10.940127 2.140769 33 H 2.963640 2.720370 4.198930 9.368004 2.164683 34 H 3.990778 3.305019 3.917093 10.997448 2.197733 35 H 2.808370 5.334549 7.110477 9.347131 2.829928 36 H 4.068583 5.512330 6.830481 11.091605 2.771295 37 H 3.275030 6.411621 7.883651 10.194430 3.500352 38 H 3.769356 1.992637 4.082499 9.652586 1.934927 39 H 5.246925 3.540007 4.826451 11.463836 2.713403 40 H 7.577859 5.922426 5.387624 15.027215 4.725769 41 H 7.554732 5.218249 5.569388 13.929809 4.711392 42 H 6.374985 3.227743 2.152822 12.896831 3.924971 43 H 3.356717 7.350429 8.732388 7.730777 5.807821 44 H 7.161894 2.101101 2.150388 12.001388 4.923957 45 H 4.091007 8.430856 10.131135 5.633759 7.126027 46 H 2.472406 5.646706 7.817583 5.650009 4.744175 47 H 5.836495 9.801975 11.669102 3.492051 8.899935 48 H 4.856338 7.560031 9.748409 3.492512 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166986 3.088383 1.393891 3.838015 4.492072 17 C 3.567041 3.638493 1.394848 3.628273 4.912626 18 C 3.672784 4.411545 5.890144 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861073 5.831810 20 C 4.744613 4.798034 2.438513 4.689408 6.168574 21 C 4.829762 2.528396 3.456395 6.032851 5.414017 22 C 3.915461 4.551058 6.181979 4.770537 2.436318 23 C 5.075499 5.073333 2.792495 5.193697 6.529357 24 C 4.941010 5.523366 7.021052 5.352718 3.585949 25 C 5.612395 3.475148 4.082741 6.531266 6.171751 26 C 6.160048 6.702875 8.326527 6.588483 4.722505 27 C 5.225864 5.710049 7.008857 5.442161 4.126440 28 C 7.353918 7.816498 9.424267 7.674045 5.972483 29 C 6.587247 6.980409 8.277334 6.710039 5.511135 30 C 7.538296 7.938127 9.403704 7.727690 6.302803 31 C 8.919002 9.261752 10.705435 9.041690 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184148 2.624529 34 H 2.746416 1.088995 2.863249 4.224677 3.072342 35 H 2.167545 4.191449 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713671 3.780689 3.754840 39 H 3.754624 3.880246 2.130405 3.633755 4.938847 40 H 5.160706 5.067992 3.424296 5.641648 6.474510 41 H 5.625669 5.706040 3.422494 5.392157 7.024245 42 H 4.987944 2.864166 3.752784 6.272077 5.569087 43 H 4.950316 5.421676 7.181545 5.813787 3.495956 44 H 6.467530 4.458257 4.880720 7.254567 7.021154 45 H 6.338564 6.920602 8.607333 6.861671 4.845968 46 H 4.582871 5.062861 6.147760 4.727698 3.726420 47 H 8.289246 8.742237 10.415551 8.629914 6.866063 48 H 7.054413 7.379916 8.513125 7.064601 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796697 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146605 6.838988 4.231647 4.779697 22 C 6.655546 7.280628 1.367524 8.010965 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769768 1.475712 9.254053 9.142608 25 C 4.684389 4.172361 7.311612 5.295857 4.835215 26 C 9.124103 9.134302 2.510020 10.489378 10.501548 27 C 8.073703 7.529188 2.484021 9.380172 8.907312 28 C 10.313384 10.123055 3.780481 11.671353 11.503166 29 C 9.392485 8.694720 3.763646 10.680734 10.061193 30 C 10.434966 9.928167 4.269690 11.759688 11.305402 31 C 11.782698 11.147543 5.704853 13.092404 12.514315 32 H 2.751627 3.851081 4.310075 3.981717 4.821305 33 H 4.138235 4.472326 3.619664 5.461279 5.724294 34 H 2.923689 4.160112 4.698725 4.202662 5.157699 35 H 4.564429 3.834091 4.110044 5.586311 4.990229 36 H 3.375772 3.006451 5.356517 4.162733 3.855262 37 H 4.557374 4.631748 4.321671 5.525826 5.585496 38 H 3.997464 2.872396 4.913056 5.045467 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413435 4.633235 7.090498 4.059973 5.146717 43 H 7.572832 8.317697 2.212357 8.917989 9.575035 44 H 5.568861 4.711395 8.037543 6.063861 5.265447 45 H 9.262024 9.535380 2.740327 10.627909 10.875470 46 H 7.296747 6.558383 2.673253 8.561053 7.928151 47 H 11.252747 11.158063 4.654797 12.618371 12.535890 48 H 9.717816 8.765437 4.630818 10.952218 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793428 8.844268 0.000000 24 C 7.842918 2.537896 9.783398 0.000000 25 C 2.091282 7.716049 5.337622 8.015676 0.000000 26 C 8.968590 3.031572 11.090636 1.400532 9.218911 27 C 7.911800 3.763488 9.721586 1.400280 7.722746 28 C 9.999033 4.411665 12.189178 2.421699 10.037901 29 C 9.059573 4.946479 10.951932 2.422017 8.677980 30 C 10.040965 5.207937 12.127686 2.794163 9.793569 31 C 11.272955 6.619144 13.399381 4.229348 10.874142 32 H 4.832725 4.221107 4.846570 5.693976 5.970465 33 H 3.238960 3.841555 6.110555 4.617363 3.884533 34 H 2.644533 4.519187 5.146457 5.957271 4.136237 35 H 6.343418 4.880604 5.735329 4.918560 6.513549 36 H 6.019898 5.791774 4.337556 6.413330 6.495715 37 H 6.910561 4.657021 5.955677 5.393446 7.551916 38 H 3.704682 5.656241 5.087382 5.588688 3.184519 39 H 4.595930 7.261575 3.369160 7.389752 4.182958 40 H 4.722145 8.516181 2.161388 9.973690 6.026414 41 H 5.584137 9.420610 2.144251 9.811963 5.309042 42 H 1.080325 6.935554 4.875533 8.213547 3.150641 43 H 7.626828 1.079885 9.814517 2.942678 8.520633 44 H 3.135540 8.553144 5.900940 8.605750 1.080410 45 H 9.184276 2.744567 11.344296 2.162199 9.659367 46 H 7.222019 4.025509 8.807304 2.146580 6.913815 47 H 10.899174 5.074820 13.184701 3.404353 11.000445 48 H 9.326949 5.884773 11.093184 3.404988 8.707416 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757493 4.828248 6.832125 6.066836 6.965442 34 H 7.023430 6.362529 8.230694 7.672613 8.517349 35 H 6.212373 4.762255 7.163734 5.942822 7.048788 36 H 7.669817 6.423034 8.738877 7.661712 8.736515 37 H 6.492507 5.654644 7.606948 6.901272 7.786398 38 H 6.948166 5.177805 7.789831 6.254146 7.489421 39 H 8.782790 6.971160 9.663792 8.044028 9.336558 40 H 11.151002 10.207377 12.381708 11.535197 12.558740 41 H 11.193706 9.449232 12.122567 10.524491 11.819397 42 H 9.270885 8.448440 10.383517 9.653828 10.558147 43 H 2.929467 4.299337 4.257898 5.300038 5.282890 44 H 9.812739 8.162281 10.524448 8.998410 10.153245 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279825 3.311403 0.000000 34 H 9.881652 2.593495 1.778245 0.000000 35 H 8.298133 3.058454 4.283799 4.731119 0.000000 36 H 10.024215 2.492585 4.743927 4.530575 1.775881 37 H 9.105295 2.474358 4.898116 4.856639 1.774419 38 H 8.656430 4.034876 2.572678 3.479114 3.481536 39 H 10.486964 4.306998 4.508512 4.617251 3.520162 40 H 13.918168 4.511763 6.141408 4.678063 6.461826 41 H 12.964751 5.797304 6.571438 6.157509 5.546186 42 H 11.838377 4.756445 3.632055 2.540605 6.742310 43 H 6.622805 5.156435 4.671914 5.293432 5.938706 44 H 11.138645 6.907505 4.774802 5.187903 7.120412 45 H 4.583630 6.828215 6.012143 7.076306 6.644643 46 H 4.597356 5.589824 4.283268 5.827568 3.960685 47 H 2.675805 8.947586 7.746683 9.088705 8.163810 48 H 2.675812 8.059965 6.517603 8.175682 6.188129 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152548 4.691471 2.393580 0.000000 40 H 4.970547 6.179393 6.022938 4.948347 0.000000 41 H 4.520238 6.286869 4.733697 2.493945 4.298062 42 H 6.245964 7.042929 4.522057 5.254041 4.318844 43 H 6.830354 5.623634 6.644728 8.319404 9.355929 44 H 7.183437 8.308055 3.708365 4.557553 6.825340 45 H 7.949725 6.655171 7.500103 9.294508 11.201767 46 H 5.631554 5.100207 4.219249 5.944304 9.440563 47 H 9.706803 8.492904 8.836092 10.724629 13.291466 48 H 7.932131 7.348985 6.309552 8.009292 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041877 0.000000 43 H 10.463813 7.606606 0.000000 44 H 5.539631 4.166563 9.360713 0.000000 45 H 11.637221 9.364670 2.295266 10.334922 0.000000 46 H 8.426101 7.827912 4.765971 7.323272 4.294920 47 H 13.175585 11.237056 4.714670 11.497247 2.454834 48 H 10.460057 10.014777 6.315970 8.904637 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291611747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870442937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2215 2150. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000581 -0.000003489 -0.000002350 2 9 0.000000386 -0.000002244 -0.000000390 3 9 -0.000000350 0.000002001 0.000000469 4 8 -0.000000229 0.000001689 0.000000725 5 7 0.000000207 -0.000000808 0.000003031 6 7 0.000000064 -0.000000350 -0.000001659 7 7 -0.000000066 0.000000361 0.000004456 8 7 0.000000049 -0.000000596 0.000005737 9 7 -0.000000330 0.000001948 -0.000000548 10 6 -0.000000152 0.000000187 0.000000200 11 6 -0.000000008 -0.000000346 -0.000001802 12 6 0.000000214 -0.000001145 0.000001540 13 6 -0.000000190 0.000000652 0.000000200 14 6 -0.000000265 0.000001149 -0.000003072 15 6 0.000000117 -0.000001269 -0.000001782 16 6 0.000000118 -0.000000550 -0.000000178 17 6 -0.000000269 0.000002382 0.000000784 18 6 0.000000246 -0.000001596 -0.000001774 19 6 0.000000155 -0.000000150 0.000000131 20 6 -0.000000521 0.000002866 0.000000643 21 6 0.000000705 -0.000001901 0.000004162 22 6 0.000000514 -0.000003217 -0.000002137 23 6 -0.000000310 0.000001578 0.000000345 24 6 0.000000114 -0.000000798 -0.000001556 25 6 0.000000131 0.000000553 0.000005416 26 6 0.000000271 -0.000001880 -0.000002042 27 6 -0.000000187 0.000000996 -0.000000804 28 6 0.000000185 -0.000001147 -0.000001842 29 6 -0.000000320 0.000001705 -0.000000508 30 6 -0.000000084 0.000000627 -0.000001025 31 6 -0.000000299 0.000001312 -0.000000778 32 1 0.000000190 -0.000001363 -0.000002181 33 1 0.000000256 -0.000001503 0.000001620 34 1 0.000000500 -0.000002547 0.000001047 35 1 -0.000000426 0.000002169 -0.000002732 36 1 -0.000000344 0.000001742 -0.000003031 37 1 -0.000000206 0.000000694 -0.000004432 38 1 -0.000000267 0.000001775 0.000001883 39 1 -0.000000630 0.000003341 0.000000767 40 1 0.000000170 -0.000001154 -0.000000196 41 1 -0.000000719 0.000004203 0.000000921 42 1 0.000000537 -0.000002827 0.000003748 43 1 0.000000706 -0.000004353 -0.000002326 44 1 -0.000000179 0.000001660 0.000006537 45 1 0.000000491 -0.000003176 -0.000002663 46 1 -0.000000316 0.000001734 -0.000000415 47 1 0.000000286 -0.000001934 -0.000002186 48 1 -0.000000528 0.000003019 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000702 RMS 0.000000161 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 98 DE= 8.64D-12 DEPred=-3.67D-11 R=-2.35D-01 Trust test=-2.35D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00325 0.00373 0.00600 0.00738 Eigenvalues --- 0.00941 0.01061 0.01233 0.01502 0.01730 Eigenvalues --- 0.01838 0.01967 0.02030 0.02100 0.02102 Eigenvalues --- 0.02148 0.02166 0.02179 0.02197 0.02208 Eigenvalues --- 0.02211 0.02218 0.02229 0.02251 0.02267 Eigenvalues --- 0.02277 0.02287 0.02318 0.02424 0.02486 Eigenvalues --- 0.02594 0.02715 0.03343 0.03961 0.04482 Eigenvalues --- 0.04966 0.05229 0.05450 0.05613 0.05677 Eigenvalues --- 0.05953 0.06492 0.06583 0.06755 0.07063 Eigenvalues --- 0.07992 0.08402 0.08525 0.09298 0.12196 Eigenvalues --- 0.14001 0.14720 0.15338 0.15911 0.15989 Eigenvalues --- 0.15999 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16034 0.16097 0.16168 0.16432 0.17146 Eigenvalues --- 0.17844 0.19401 0.21709 0.22015 0.22591 Eigenvalues --- 0.22909 0.22995 0.23440 0.23735 0.24005 Eigenvalues --- 0.24587 0.24764 0.24971 0.25153 0.25393 Eigenvalues --- 0.25872 0.25884 0.26400 0.27008 0.28280 Eigenvalues --- 0.28568 0.29808 0.30099 0.30503 0.31954 Eigenvalues --- 0.32628 0.33421 0.34005 0.34498 0.34536 Eigenvalues --- 0.34638 0.34715 0.34829 0.35026 0.35099 Eigenvalues --- 0.35375 0.35490 0.35554 0.35585 0.35654 Eigenvalues --- 0.35735 0.35863 0.36051 0.36137 0.36226 Eigenvalues --- 0.36766 0.40073 0.41671 0.41993 0.42603 Eigenvalues --- 0.43025 0.43600 0.44193 0.45704 0.45996 Eigenvalues --- 0.46590 0.46839 0.47567 0.47726 0.47821 Eigenvalues --- 0.47943 0.49174 0.50042 0.50376 0.52105 Eigenvalues --- 0.52464 0.53566 0.55213 0.56422 0.61014 Eigenvalues --- 0.63658 0.65831 1.28205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.07974012D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39426212D-03 Quartic linear search produced a step of -0.48433. Iteration 1 RMS(Cart)= 0.00002563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 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-0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.253291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701363 2.596178 2 9 0 -3.549679 -0.999778 1.766542 3 9 0 -6.991875 -0.956862 -1.398941 4 8 0 -0.814840 0.236467 -1.265670 5 7 0 -2.119172 2.019124 0.700659 6 7 0 1.555767 -1.052692 0.249861 7 7 0 -1.848938 2.725744 -0.421626 8 7 0 -3.658724 3.572170 0.623518 9 7 0 8.633142 0.990365 -1.670444 10 6 0 -1.514149 -0.222376 -0.134602 11 6 0 -0.878720 -1.580864 0.288804 12 6 0 -1.367167 0.817514 1.004000 13 6 0 -2.998766 -0.433026 -0.467693 14 6 0 -0.818949 -2.561863 -0.886579 15 6 0 0.489495 -1.408415 0.897805 16 6 0 -3.943043 -0.806069 0.487353 17 6 0 -3.470925 -0.247517 -1.767020 18 6 0 2.659019 -0.984286 1.074834 19 6 0 -5.286141 -0.988380 0.208188 20 6 0 -4.810086 -0.419820 -2.100264 21 6 0 -3.203740 2.529781 1.300530 22 6 0 2.417579 -1.300421 2.383225 23 6 0 -5.695408 -0.787348 -1.100626 24 6 0 3.954068 -0.573990 0.498440 25 6 0 -2.799259 3.644584 -0.421989 26 6 0 5.152255 -0.726582 1.207348 27 6 0 3.990499 -0.017009 -0.785783 28 6 0 6.357684 -0.323871 0.655593 29 6 0 5.190531 0.387205 -1.349107 30 6 0 6.379743 0.236146 -0.627228 31 6 0 7.625940 0.652977 -1.204291 32 1 0 -1.530213 -1.997651 1.061657 33 1 0 -0.313013 1.081599 1.107483 34 1 0 -1.735179 0.429381 1.952595 35 1 0 -0.160321 -2.178871 -1.666839 36 1 0 -1.815101 -2.714649 -1.308518 37 1 0 -0.436395 -3.527081 -0.546717 38 1 0 -1.012720 1.183273 -1.366130 39 1 0 -2.758121 0.033282 -2.532462 40 1 0 -5.983040 -1.274821 0.985336 41 1 0 -5.163996 -0.273379 -3.113397 42 1 0 -3.613071 2.120679 2.212772 43 1 0 3.102494 -1.307258 3.218089 44 1 0 -2.866900 4.390546 -1.200610 45 1 0 5.152768 -1.174222 2.194891 46 1 0 3.064213 0.097135 -1.336105 47 1 0 7.280691 -0.446809 1.210498 48 1 0 5.210188 0.820117 -2.342787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755345 4.676626 0.000000 4 O 4.599912 4.266376 6.292659 0.000000 5 N 5.073751 3.506598 6.083424 2.957296 0.000000 6 N 2.560114 5.326228 8.705740 3.094922 4.810868 7 N 5.960668 4.643288 6.400510 2.824583 1.353463 8 N 7.159241 4.713927 5.975982 4.773220 2.188178 9 N 9.348039 12.813847 15.748224 9.486652 11.058604 10 C 3.851073 2.891727 5.669524 1.406729 2.467395 11 C 2.834487 3.107314 6.372482 2.392313 3.829917 12 C 3.663076 2.940643 6.368663 2.407090 1.449619 13 C 5.014796 2.369920 4.133587 2.419612 2.855131 14 C 3.920864 4.115343 6.398715 2.823894 5.019497 15 C 1.745048 4.151700 7.838994 3.014556 4.311848 16 C 5.234232 1.352251 3.588345 3.734384 3.369528 17 C 6.251302 3.613608 3.610504 2.745975 3.613079 18 C 2.534346 6.247130 9.962934 4.363014 5.656111 19 C 6.542558 2.333216 2.343797 4.864673 4.395145 20 C 7.400011 4.108183 2.353820 4.133915 4.586353 21 C 5.942870 3.576958 5.813242 4.189453 1.340486 22 C 1.715562 6.006568 10.146952 5.111261 5.867923 23 C 7.497672 3.587468 1.341101 4.989527 4.889824 24 C 3.981617 7.622047 11.115768 5.148922 6.606768 25 C 7.097846 5.188728 6.301251 4.032987 2.089253 26 C 4.705642 8.724162 12.422788 6.530659 7.789049 27 C 4.968936 8.020878 11.039557 4.835888 6.609344 28 C 6.079628 9.992342 13.521557 7.446497 8.794813 29 C 6.287199 9.382018 12.256427 6.007841 7.765079 30 C 6.759446 10.288395 13.446894 7.222854 8.784865 31 C 8.190484 11.681264 14.707481 8.451273 10.023094 32 H 2.775279 2.360266 6.080093 3.304466 4.075742 33 H 3.334557 3.904164 7.419210 2.568644 2.075252 34 H 3.346049 2.317223 6.386494 3.352830 2.059630 35 H 4.387959 4.966500 6.945157 2.534401 5.202434 36 H 4.787579 3.924989 5.467813 3.116319 5.151492 37 H 3.827533 4.629359 7.092716 3.850247 5.928581 38 H 5.212947 4.584268 6.350712 0.972466 2.488876 39 H 6.458442 4.491683 4.493320 2.328602 3.847713 40 H 6.948969 2.570443 2.608376 5.836207 5.085331 41 H 8.352829 5.191097 2.597624 4.752810 5.391990 42 H 5.822932 3.152839 5.825122 4.845608 2.128035 43 H 2.452448 6.815639 11.105675 6.150827 6.683417 44 H 8.043905 6.190782 6.756443 4.633741 3.130106 45 H 4.439305 8.714729 12.667092 7.041155 8.081541 46 H 4.898185 7.387368 10.111368 3.882193 5.891514 47 H 6.780267 10.858723 14.518107 8.493285 9.731299 48 H 7.108246 9.845501 12.366844 6.148316 8.026189 6 7 8 9 10 6 N 0.000000 7 N 5.130253 0.000000 8 N 6.979963 2.254792 0.000000 9 N 7.612548 10.697901 12.767848 0.000000 10 C 3.203376 2.980919 4.424085 10.334266 0.000000 11 C 2.491427 4.471343 5.864659 10.046162 1.558375 12 C 3.551048 2.430197 3.603350 10.353198 1.548996 13 C 4.652165 3.361853 4.203318 11.780235 1.536037 14 C 3.034530 5.407018 6.926115 10.127922 2.553815 15 C 1.297424 4.929548 6.487618 8.869557 2.546986 16 C 5.509459 4.205380 4.389573 12.885794 2.574306 17 C 5.475742 3.644339 4.509983 12.167585 2.548410 18 C 1.379284 6.027056 7.802491 6.864834 4.411187 19 C 6.842337 5.099583 4.860000 14.184186 3.864219 20 C 6.815255 4.634738 4.967958 13.523822 3.842657 21 C 6.049044 2.199935 1.323606 12.300743 3.533934 22 C 2.314159 6.502336 7.984997 7.766155 4.791672 23 C 7.380634 5.253397 5.111374 14.449647 4.328432 24 C 2.458209 6.738668 8.669538 5.389341 5.515956 25 C 6.440655 1.321884 1.355362 11.802683 4.085032 26 C 3.736021 7.974260 9.821073 4.831787 6.818797 27 C 2.841323 6.461759 8.566151 4.832346 5.546833 28 C 4.873828 8.820952 10.747492 3.509327 7.912045 29 C 4.223921 7.475501 9.609608 3.509791 6.841004 30 C 5.069628 8.599510 10.651959 2.595179 7.922528 31 C 6.470770 9.730481 11.798569 1.159993 9.244009 32 H 3.327947 4.961066 5.978749 10.940128 2.140769 33 H 2.963622 2.720378 4.198922 9.367972 2.164683 34 H 3.990761 3.305019 3.917090 10.997417 2.197733 35 H 2.808376 5.334532 7.110488 9.347142 2.829925 36 H 4.068587 5.512314 6.830506 11.091615 2.771295 37 H 3.275034 6.411610 7.883668 10.194439 3.500352 38 H 3.769362 1.992628 4.082507 9.652589 1.934927 39 H 5.246932 3.539999 4.826492 11.463855 2.713404 40 H 7.577854 5.922403 5.387642 15.027209 4.725768 41 H 7.554737 5.218235 5.569437 13.929831 4.711392 42 H 6.374966 3.227743 2.152822 12.896771 3.924990 43 H 3.356716 7.350464 8.732393 7.730776 5.807830 44 H 7.161892 2.101102 2.150388 12.001372 4.923958 45 H 4.091005 8.430883 10.131133 5.633760 7.126031 46 H 2.472407 5.646673 7.817537 5.650010 4.744164 47 H 5.836494 9.801992 11.669085 3.492051 8.899936 48 H 4.856339 7.559996 9.748352 3.492513 7.153990 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526740 2.528210 0.000000 14 C 1.532141 3.910885 3.075550 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166987 3.088378 1.393891 3.838028 4.492068 17 C 3.567037 3.638495 1.394848 3.628270 4.912627 18 C 3.672784 4.411539 5.890145 4.293268 2.217670 19 C 4.447797 4.387816 2.448942 4.861086 5.831806 20 C 4.744609 4.798036 2.438513 4.689408 6.168573 21 C 4.829774 2.528397 3.456422 6.032869 5.414015 22 C 3.915461 4.551067 6.181982 4.770532 2.436318 23 C 5.075497 5.073332 2.792495 5.193705 6.529354 24 C 4.941010 5.523352 7.021053 5.352720 3.585948 25 C 5.612398 3.475149 4.082744 6.531267 6.171755 26 C 6.160047 6.702868 8.326529 6.588480 4.722505 27 C 5.225865 5.710021 7.008857 5.442172 4.126440 28 C 7.353917 7.816487 9.424268 7.674045 5.972482 29 C 6.587249 6.980378 8.277333 6.710051 5.511135 30 C 7.538296 7.938104 9.403705 7.727696 6.302803 31 C 8.919003 9.261728 10.705436 9.041698 7.719910 32 H 1.093370 2.820472 2.635073 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184145 2.624529 34 H 2.746418 1.088995 2.863248 4.224680 3.072336 35 H 2.167544 4.191442 3.541567 1.090542 2.755588 36 H 2.171109 4.245535 2.704414 1.092564 3.447502 37 H 2.163678 4.706013 4.018104 1.092474 2.726290 38 H 3.224472 2.424238 2.713668 3.780682 3.754850 39 H 3.754618 3.880250 2.130405 3.633743 4.938849 40 H 5.160708 5.067987 3.424296 5.641664 6.474505 41 H 5.625663 5.706043 3.422494 5.392153 7.024245 42 H 4.987962 2.864168 3.752822 6.272105 5.569084 43 H 4.950316 5.421689 7.181548 5.813781 3.495957 44 H 6.467531 4.458258 4.880718 7.254565 7.021160 45 H 6.338562 6.920606 8.607335 6.861662 4.845967 46 H 4.582873 5.062822 6.147758 4.727715 3.726420 47 H 8.289244 8.742230 10.415553 8.629910 6.866062 48 H 7.054415 7.379877 8.513123 7.064618 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630544 6.796703 0.000000 19 C 1.383865 2.783044 7.992287 0.000000 20 C 2.756214 1.390717 8.135564 2.424631 0.000000 21 C 3.512224 4.146641 6.838973 4.231673 4.779738 22 C 6.655541 7.280633 1.367524 8.010959 8.550806 23 C 2.364912 2.384077 8.635268 1.385967 1.384972 24 C 7.900528 7.769776 1.475712 9.254049 9.142616 25 C 4.684384 4.172373 7.311616 5.295853 4.835226 26 C 9.124097 9.134309 2.510020 10.489374 10.501554 27 C 8.073696 7.529197 2.484021 9.380169 8.907323 28 C 10.313379 10.123064 3.780480 11.671349 11.503175 29 C 9.392478 8.694730 3.763646 10.680732 10.061206 30 C 10.434960 9.928177 4.269690 11.759686 11.305414 31 C 11.782693 11.147555 5.704853 13.092402 12.514329 32 H 2.751625 3.851071 4.310075 3.981712 4.821293 33 H 4.138232 4.472329 3.619658 5.461277 5.724296 34 H 2.923684 4.160113 4.698712 4.202658 5.157699 35 H 4.564441 3.834093 4.110046 5.586325 4.990234 36 H 3.375791 3.006446 5.356517 4.162753 3.855261 37 H 4.557388 4.631744 4.321669 5.525840 5.585494 38 H 3.997458 2.872394 4.913073 5.045461 4.186747 39 H 3.350796 1.082977 6.587369 3.865984 2.145380 40 H 2.151582 3.865429 8.647404 1.082440 3.409952 41 H 3.839257 2.163306 8.902036 3.399864 1.083115 42 H 3.413474 4.633283 7.090475 4.060021 5.146772 43 H 7.572826 8.317704 2.212357 8.917981 9.575037 44 H 5.568852 4.711400 8.037553 6.063851 5.265451 45 H 9.262019 9.535387 2.740326 10.627904 10.875474 46 H 7.296740 6.558392 2.673253 8.561051 7.928163 47 H 11.252742 11.158072 4.654797 12.618367 12.535899 48 H 9.717809 8.765448 4.630817 10.952217 10.099612 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793464 8.844265 0.000000 24 C 7.842892 2.537896 9.783400 0.000000 25 C 2.091282 7.716068 5.337625 8.015671 0.000000 26 C 8.968570 3.031573 11.090637 1.400531 9.218916 27 C 7.911758 3.763488 9.721591 1.400280 7.722721 28 C 9.999005 4.411665 12.189181 2.421699 10.037899 29 C 9.059525 4.946478 10.951939 2.422017 8.677950 30 C 10.040924 5.207937 12.127692 2.794163 9.793552 31 C 11.272910 6.619144 13.399388 4.229348 10.874121 32 H 4.832742 4.221106 4.846561 5.693976 5.970469 33 H 3.238951 3.841571 6.110555 4.617347 3.884533 34 H 2.644530 4.519188 5.146454 5.957252 4.136236 35 H 6.343429 4.880601 5.735340 4.918564 6.513546 36 H 6.019925 5.791770 4.337567 6.413333 6.495718 37 H 6.910578 4.657010 5.955683 5.393447 7.551918 38 H 3.704690 5.656266 5.087377 5.588701 3.184522 39 H 4.595967 7.261585 3.369160 7.389765 4.182977 40 H 4.722166 8.516170 2.161388 9.973682 6.026406 41 H 5.584180 9.420614 2.144251 9.811974 5.309058 42 H 1.080325 6.935540 4.875588 8.213511 3.150641 43 H 7.626827 1.079885 9.814513 2.942677 8.520657 44 H 3.135540 8.553169 5.900935 8.605754 1.080410 45 H 9.184267 2.744568 11.344295 2.162199 9.659384 46 H 7.221970 4.025508 8.807311 2.146580 6.913777 47 H 10.899151 5.074820 13.184703 3.404353 11.000450 48 H 9.326891 5.884772 11.093193 3.404988 8.707372 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757487 4.828210 6.832112 6.066796 6.965414 34 H 7.023417 6.362497 8.230676 7.672579 8.517322 35 H 6.212372 4.762269 7.163735 5.942837 7.048796 36 H 7.669815 6.423045 8.738877 7.661725 8.736522 37 H 6.492500 5.654657 7.606945 6.901287 7.786404 38 H 6.948183 5.177806 7.789846 6.254145 7.489428 39 H 8.782803 6.971175 9.663806 8.044045 9.336575 40 H 11.150993 10.207371 12.381700 11.535191 12.558733 41 H 11.193716 9.449248 12.122580 10.524510 11.819415 42 H 9.270853 8.448392 10.383477 9.653773 10.558096 43 H 2.929468 4.299336 4.257898 5.300036 5.282889 44 H 9.812753 8.162263 10.524456 8.998388 10.153237 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279795 3.311413 0.000000 34 H 9.881623 2.593504 1.778245 0.000000 35 H 8.298143 3.058454 4.283789 4.731116 0.000000 36 H 10.024223 2.492585 4.743926 4.530582 1.775881 37 H 9.105303 2.474360 4.898115 4.856643 1.774419 38 H 8.656434 4.034876 2.572681 3.479114 3.481526 39 H 10.486982 4.306987 4.508517 4.617254 3.520155 40 H 13.918161 4.511760 6.141403 4.678057 6.461842 41 H 12.964772 5.797291 6.571441 6.157510 5.546188 42 H 11.838321 4.756470 3.632043 2.540603 6.742330 43 H 6.622804 5.156434 4.671936 5.293436 5.938703 44 H 11.138632 6.907507 4.774805 5.187902 7.120406 45 H 4.583631 6.828212 6.012150 7.076303 6.644636 46 H 4.597357 5.589825 4.283217 5.827529 3.960708 47 H 2.675805 8.947585 7.746676 9.088692 8.163808 48 H 2.675812 8.059966 6.517553 8.175641 6.188150 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980067 4.815706 0.000000 39 H 3.152531 4.691458 2.393582 0.000000 40 H 4.970572 6.179411 6.022931 4.948347 0.000000 41 H 4.520231 6.286862 4.733696 2.493945 4.298062 42 H 6.246006 7.042957 4.522068 5.254086 4.318886 43 H 6.830349 5.623621 6.644757 8.319416 9.355915 44 H 7.183434 8.308053 3.708366 4.557567 6.825326 45 H 7.949717 6.655156 7.500126 9.294520 11.201757 46 H 5.631572 5.100229 4.219239 5.944319 9.440558 47 H 9.706800 8.492897 8.836110 10.724643 13.291457 48 H 7.932148 7.349007 6.309542 8.009309 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041934 0.000000 43 H 10.463818 7.606591 0.000000 44 H 5.539639 4.166563 9.360745 0.000000 45 H 11.637228 9.364648 2.295269 10.334948 0.000000 46 H 8.426119 7.827860 4.765969 7.323240 4.294920 47 H 13.175598 11.237019 4.714671 11.497263 2.454834 48 H 10.460080 10.014714 6.315967 8.904599 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288537440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867369272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000644 -0.000003517 -0.000002191 2 9 0.000000375 -0.000002282 -0.000000482 3 9 -0.000000200 0.000002002 0.000000508 4 8 -0.000000257 0.000001516 0.000000463 5 7 0.000000825 -0.000001091 0.000003917 6 7 0.000000060 -0.000000474 -0.000001851 7 7 0.000000288 0.000001021 0.000004161 8 7 0.000000163 -0.000000806 0.000005523 9 7 -0.000000067 0.000001998 -0.000000708 10 6 0.000000093 0.000000256 -0.000000065 11 6 0.000000014 -0.000000419 -0.000001552 12 6 0.000000151 -0.000001461 0.000001681 13 6 -0.000000068 0.000000644 0.000000310 14 6 -0.000000225 0.000001144 -0.000003038 15 6 0.000000168 -0.000001310 -0.000001930 16 6 -0.000000297 -0.000000645 -0.000000105 17 6 -0.000000379 0.000002273 0.000000611 18 6 -0.000000002 -0.000001694 -0.000001993 19 6 0.000000442 -0.000000196 0.000000344 20 6 -0.000000509 0.000002931 0.000000656 21 6 -0.000000166 -0.000001491 0.000003793 22 6 0.000000405 -0.000003035 -0.000001962 23 6 -0.000000553 0.000001581 0.000000180 24 6 0.000000089 -0.000000626 -0.000001493 25 6 -0.000000463 0.000000773 0.000005652 26 6 0.000000424 -0.000001972 -0.000001862 27 6 -0.000000151 0.000001022 -0.000000898 28 6 0.000000402 -0.000001018 -0.000001651 29 6 -0.000000327 0.000001646 -0.000000764 30 6 -0.000000159 0.000000592 -0.000001054 31 6 -0.000000665 0.000001205 -0.000000547 32 1 0.000000246 -0.000001285 -0.000002279 33 1 0.000000276 -0.000001536 0.000001564 34 1 0.000000584 -0.000002534 0.000001085 35 1 -0.000000439 0.000002155 -0.000002732 36 1 -0.000000352 0.000001764 -0.000003023 37 1 -0.000000262 0.000000713 -0.000004374 38 1 -0.000000334 0.000001720 0.000001917 39 1 -0.000000499 0.000003482 0.000000816 40 1 0.000000137 -0.000001191 -0.000000236 41 1 -0.000000736 0.000004237 0.000000907 42 1 0.000000732 -0.000002932 0.000003678 43 1 0.000000689 -0.000004351 -0.000002269 44 1 -0.000000019 0.000001567 0.000006604 45 1 0.000000477 -0.000002998 -0.000002711 46 1 -0.000000266 0.000001606 -0.000000441 47 1 0.000000217 -0.000001811 -0.000002166 48 1 -0.000000507 0.000002829 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006604 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000148 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= 3.73D-11 DEPred=-2.25D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00295 0.00316 0.00560 0.00664 Eigenvalues --- 0.00800 0.00914 0.01177 0.01461 0.01571 Eigenvalues --- 0.01753 0.01863 0.01966 0.02085 0.02101 Eigenvalues --- 0.02122 0.02156 0.02166 0.02190 0.02203 Eigenvalues --- 0.02214 0.02217 0.02228 0.02251 0.02264 Eigenvalues --- 0.02273 0.02286 0.02288 0.02319 0.02468 Eigenvalues --- 0.02504 0.02702 0.03038 0.03782 0.03954 Eigenvalues --- 0.04953 0.05143 0.05342 0.05544 0.05611 Eigenvalues --- 0.05702 0.06043 0.06492 0.06584 0.06891 Eigenvalues --- 0.07663 0.08327 0.08623 0.09289 0.12250 Eigenvalues --- 0.14291 0.14638 0.15290 0.15880 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16025 0.16112 0.16154 0.16409 0.17137 Eigenvalues --- 0.17547 0.19170 0.20362 0.21960 0.22110 Eigenvalues --- 0.22802 0.22923 0.23231 0.23852 0.24027 Eigenvalues --- 0.24353 0.24662 0.24829 0.25025 0.25202 Eigenvalues --- 0.25394 0.25885 0.26345 0.26683 0.27395 Eigenvalues --- 0.28401 0.29321 0.29775 0.30119 0.31952 Eigenvalues --- 0.32407 0.32519 0.33881 0.34510 0.34532 Eigenvalues --- 0.34621 0.34669 0.34817 0.35022 0.35034 Eigenvalues --- 0.35436 0.35489 0.35557 0.35578 0.35645 Eigenvalues --- 0.35725 0.35810 0.36025 0.36072 0.36228 Eigenvalues --- 0.36662 0.40324 0.41537 0.41988 0.42498 Eigenvalues --- 0.42829 0.43505 0.43899 0.45595 0.46205 Eigenvalues --- 0.46585 0.46832 0.47627 0.47696 0.47907 Eigenvalues --- 0.47975 0.49013 0.49863 0.50327 0.52311 Eigenvalues --- 0.52494 0.53507 0.55373 0.56455 0.61168 Eigenvalues --- 0.63762 0.65747 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.58088361D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82158 0.17842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29767 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 0.00000 2.55539 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56127 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89532 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91104 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00001 -0.00001 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92110 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 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1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 -0.00000 -0.00001 -0.00001 2.14144 A56 2.21417 0.00000 0.00000 0.00001 0.00001 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08476 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 -0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 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0.00001 -0.75740 D7 1.35579 -0.00000 0.00000 0.00002 0.00002 1.35580 D8 3.03745 -0.00000 -0.00000 -0.00004 -0.00005 3.03740 D9 0.00983 -0.00000 0.00000 0.00001 0.00001 0.00984 D10 -1.02794 -0.00000 -0.00000 -0.00004 -0.00004 -1.02798 D11 1.05841 -0.00000 -0.00000 -0.00005 -0.00005 1.05836 D12 3.12154 -0.00000 -0.00000 -0.00005 -0.00005 3.12149 D13 1.97339 -0.00000 -0.00001 -0.00010 -0.00011 1.97328 D14 -2.22345 -0.00000 -0.00001 -0.00011 -0.00012 -2.22357 D15 -0.16031 -0.00000 -0.00001 -0.00011 -0.00012 -0.16043 D16 -0.01600 0.00000 -0.00000 -0.00001 -0.00001 -0.01601 D17 3.13212 -0.00000 0.00000 -0.00000 0.00000 3.13212 D18 -3.02903 0.00000 0.00000 0.00005 0.00005 -3.02898 D19 0.11909 0.00000 0.00000 0.00006 0.00006 0.11915 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 -0.00001 -0.00001 -3.13799 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 -2.99822 D43 1.20082 -0.00000 -0.00000 0.00001 0.00001 1.20083 D44 -0.90638 0.00000 0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 0.00000 -0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 -0.00000 -0.00000 0.00000 0.00000 -2.97216 D47 1.20383 -0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07150 -0.00000 -0.00000 -0.00001 -0.00001 -3.07151 D49 0.06365 -0.00000 -0.00000 -0.00000 -0.00001 0.06365 D50 1.14882 -0.00000 -0.00000 -0.00001 -0.00001 1.14881 D51 -1.99921 -0.00000 -0.00000 -0.00000 -0.00001 -1.99922 D52 -0.96987 0.00000 -0.00000 -0.00001 -0.00001 -0.96988 D53 2.16528 0.00000 -0.00000 0.00000 0.00000 2.16528 D54 1.11856 -0.00000 0.00000 0.00000 0.00001 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98381 D56 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07252 0.00000 0.00000 0.00001 0.00001 -1.07252 D58 3.10828 0.00000 0.00000 0.00000 0.00001 3.10829 D59 1.02060 0.00000 0.00000 0.00001 0.00001 1.02060 D60 -3.12414 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 -0.00000 0.00004 0.00004 -2.92628 D90 0.21690 -0.00000 -0.00000 0.00004 0.00004 0.21693 D91 0.22994 -0.00000 -0.00000 0.00005 0.00005 0.22998 D92 -2.91002 -0.00000 -0.00000 0.00004 0.00004 -2.90999 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 -0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00001 0.00001 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.491051D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763187 -1.701295 2.596209 2 9 0 -3.549705 -0.999800 1.766528 3 9 0 -6.991840 -0.956894 -1.399021 4 8 0 -0.814826 0.236497 -1.265629 5 7 0 -2.119185 2.019138 0.700707 6 7 0 1.555771 -1.052688 0.249869 7 7 0 -1.848903 2.725798 -0.421542 8 7 0 -3.658810 3.572111 0.623485 9 7 0 8.633149 0.990284 -1.670509 10 6 0 -1.514146 -0.222355 -0.134572 11 6 0 -0.878718 -1.580843 0.288838 12 6 0 -1.367183 0.817525 1.004044 13 6 0 -2.998756 -0.433014 -0.467687 14 6 0 -0.818956 -2.561853 -0.886535 15 6 0 0.489500 -1.408391 0.897828 16 6 0 -3.943048 -0.806081 0.487333 17 6 0 -3.470893 -0.247496 -1.767022 18 6 0 2.659025 -0.984262 1.074838 19 6 0 -5.286137 -0.988407 0.208140 20 6 0 -4.810046 -0.419811 -2.100295 21 6 0 -3.203830 2.529723 1.300503 22 6 0 2.417588 -1.300357 2.383240 23 6 0 -5.695383 -0.787364 -1.100679 24 6 0 3.954074 -0.573982 0.498432 25 6 0 -2.799268 3.644593 -0.421955 26 6 0 5.152268 -0.726602 1.207322 27 6 0 3.990497 -0.016996 -0.785789 28 6 0 6.357697 -0.323910 0.655552 29 6 0 5.190528 0.387197 -1.349130 30 6 0 6.379747 0.236111 -0.627267 31 6 0 7.625945 0.652918 -1.204346 32 1 0 -1.530210 -1.997621 1.061697 33 1 0 -0.313031 1.081612 1.107537 34 1 0 -1.735198 0.429380 1.952631 35 1 0 -0.160326 -2.178875 -1.666801 36 1 0 -1.815109 -2.714639 -1.308470 37 1 0 -0.436407 -3.527069 -0.546661 38 1 0 -1.012698 1.183305 -1.366080 39 1 0 -2.758079 0.033325 -2.532446 40 1 0 -5.983049 -1.274867 0.985270 41 1 0 -5.163937 -0.273361 -3.113434 42 1 0 -3.613205 2.120575 2.212704 43 1 0 3.102504 -1.307171 3.218102 44 1 0 -2.866880 4.390574 -1.200561 45 1 0 5.152786 -1.174250 2.194860 46 1 0 3.064205 0.097167 -1.336097 47 1 0 7.280710 -0.446869 1.210442 48 1 0 5.210181 0.820110 -2.342809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447640 0.000000 3 F 8.755366 4.676626 0.000000 4 O 4.599886 4.266376 6.292653 0.000000 5 N 5.073719 3.506615 6.083452 2.957303 0.000000 6 N 2.560116 5.326250 8.705726 3.094908 4.810891 7 N 5.960620 4.643324 6.400584 2.824610 1.353464 8 N 7.159226 4.713897 5.975910 4.773188 2.188181 9 N 9.348037 12.813883 15.748191 9.486641 11.058657 10 C 3.851062 2.891730 5.669524 1.406728 2.467398 11 C 2.834488 3.107306 6.372475 2.392315 3.829916 12 C 3.663048 2.940656 6.368677 2.407095 1.449618 13 C 5.014800 2.369918 4.133588 2.419609 2.855143 14 C 3.920872 4.115306 6.398675 2.823914 5.019503 15 C 1.745049 4.151718 7.838993 3.014542 4.311850 16 C 5.234254 1.352252 3.588344 3.734383 3.369550 17 C 6.251301 3.613606 3.610504 2.745968 3.613091 18 C 2.534346 6.247160 9.962928 4.362989 5.656118 19 C 6.542584 2.333216 2.343797 4.864670 4.395172 20 C 7.400019 4.108183 2.353820 4.133908 4.586372 21 C 5.942861 3.576919 5.813170 4.189422 1.340488 22 C 1.715561 6.006600 10.146960 5.111228 5.867901 23 C 7.497691 3.587470 1.341100 4.989523 4.889850 24 C 3.981616 7.622079 11.115754 5.148902 6.606789 25 C 7.097811 5.188738 6.301270 4.032978 2.089255 26 C 4.705642 8.724201 12.422779 6.530640 7.789081 27 C 4.968934 8.020902 11.039529 4.835869 6.609367 28 C 6.079629 9.992383 13.521542 7.446481 8.794854 29 C 6.287197 9.382044 12.256393 6.007824 7.765112 30 C 6.759444 10.288427 13.446866 7.222837 8.784904 31 C 8.190481 11.681297 14.707448 8.451258 10.023140 32 H 2.775285 2.360252 6.080103 3.304467 4.075727 33 H 3.334511 3.904178 7.419220 2.568644 2.075249 34 H 3.346027 2.317245 6.386518 3.352833 2.059633 35 H 4.387962 4.966473 6.945109 2.534428 5.202454 36 H 4.787588 3.924934 5.467761 3.116345 5.151495 37 H 3.827546 4.629314 7.092674 3.850265 5.928582 38 H 5.212909 4.584276 6.350723 0.972466 2.488883 39 H 6.458431 4.491681 4.493319 2.328592 3.847716 40 H 6.949005 2.570445 2.608373 5.836206 5.085360 41 H 8.352833 5.191097 2.597625 4.752800 5.392007 42 H 5.822935 3.152752 5.824993 4.845562 2.128032 43 H 2.452446 6.815675 11.105688 6.150790 6.683386 44 H 8.043862 6.190800 6.756485 4.633737 3.130108 45 H 4.439306 8.714772 12.667090 7.041135 8.081571 46 H 4.898182 7.387383 10.111333 3.882172 5.891526 47 H 6.780269 10.858768 14.518096 8.493269 9.731344 48 H 7.108245 9.845523 12.366802 6.148303 8.026223 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979987 2.254793 0.000000 9 N 7.612547 10.697914 12.767948 0.000000 10 C 3.203379 2.980943 4.424049 10.334273 0.000000 11 C 2.491426 4.471360 5.864626 10.046161 1.558376 12 C 3.551075 2.430196 3.603349 10.353247 1.548998 13 C 4.652161 3.361902 4.203256 11.780229 1.536037 14 C 3.034521 5.407057 6.926070 10.127911 2.553818 15 C 1.297424 4.929542 6.487615 8.869556 2.546984 16 C 5.509466 4.205433 4.389521 12.885804 2.574309 17 C 5.475723 3.644399 4.509904 12.167550 2.548408 18 C 1.379285 6.027032 7.802519 6.864832 4.411183 19 C 6.842337 5.099647 4.859942 14.184184 3.864221 20 C 6.815235 4.634806 4.967873 13.523779 3.842656 21 C 6.049075 2.199934 1.323606 12.300848 3.533894 22 C 2.314161 6.502282 7.985004 7.766152 4.791659 23 C 7.380624 5.253469 5.111301 14.449622 4.328433 24 C 2.458211 6.738653 8.669587 5.389339 5.515956 25 C 6.440664 1.321884 1.355364 11.802729 4.085023 26 C 3.736020 7.974251 9.821146 4.831785 6.818800 27 C 2.841326 6.461748 8.566192 4.832346 5.546833 28 C 4.873827 8.820949 10.747578 3.509323 7.912050 29 C 4.223923 7.475498 9.609666 3.509792 6.841006 30 C 5.069626 8.599509 10.652037 2.595179 7.922530 31 C 6.470768 9.730486 11.798658 1.159994 9.244013 32 H 3.327948 4.961073 5.978702 10.940128 2.140768 33 H 2.963655 2.720356 4.198944 9.368032 2.164681 34 H 3.990790 3.305021 3.917100 10.997472 2.197736 35 H 2.808364 5.334583 7.110460 9.347127 2.829933 36 H 4.068579 5.512362 6.830440 11.091602 2.771298 37 H 3.275026 6.411642 7.883621 10.194429 3.500353 38 H 3.769348 1.992656 4.082484 9.652580 1.934927 39 H 5.246904 3.540046 4.826409 11.463804 2.713400 40 H 7.577862 5.922466 5.387595 15.027220 4.725772 41 H 7.554709 5.218303 5.569347 13.929768 4.711389 42 H 6.375001 3.227740 2.152825 12.896902 3.924930 43 H 3.356718 7.350393 8.732399 7.730772 5.807815 44 H 7.161892 2.101101 2.150390 12.001396 4.923956 45 H 4.091001 8.430872 10.131209 5.633757 7.126033 46 H 2.472413 5.646658 7.817553 5.650011 4.744160 47 H 5.836492 9.801991 11.669183 3.492045 8.899942 48 H 4.856342 7.559999 9.748405 3.492515 7.153993 11 12 13 14 15 11 C 0.000000 12 C 2.549959 0.000000 13 C 2.526738 2.528215 0.000000 14 C 1.532139 3.910887 3.075535 0.000000 15 C 1.507524 2.900561 3.870907 2.495291 0.000000 16 C 3.166982 3.088393 1.393891 3.837994 4.492078 17 C 3.567037 3.638499 1.394848 3.628262 4.912618 18 C 3.672783 4.411553 5.890140 4.293265 2.217669 19 C 4.447790 4.387831 2.448942 4.861045 5.831813 20 C 4.744606 4.798044 2.438514 4.689388 6.168567 21 C 4.829738 2.528396 3.456351 6.032819 5.414017 22 C 3.915460 4.551054 6.181978 4.770536 2.436317 23 C 5.075493 5.073346 2.792497 5.193670 6.529355 24 C 4.941010 5.523378 7.021047 5.352716 3.585949 25 C 5.612390 3.475148 4.082740 6.531266 6.171748 26 C 6.160044 6.702902 8.326527 6.588467 4.722503 27 C 5.225868 5.710049 7.008846 5.442176 4.126442 28 C 7.353915 7.816527 9.424266 7.674032 5.972481 29 C 6.587250 6.980414 8.277322 6.710051 5.511136 30 C 7.538294 7.938144 9.403697 7.727686 6.302802 31 C 8.919001 9.261772 10.705428 9.041687 7.719907 32 H 1.093369 2.820452 2.635079 2.149383 2.110278 33 H 2.842347 1.091645 3.462448 4.184150 2.624528 34 H 2.746409 1.088995 2.863258 4.224670 3.072344 35 H 2.167545 4.191459 3.541552 1.090542 2.755583 36 H 2.171109 4.245532 2.704394 1.092563 3.447500 37 H 2.163675 4.706010 4.018090 1.092474 2.726288 38 H 3.224472 2.424240 2.713674 3.780702 3.754832 39 H 3.754622 3.880248 2.130405 3.633755 4.938836 40 H 5.160701 5.068006 3.424297 5.641617 6.474517 41 H 5.625661 5.706049 3.422495 5.392137 7.024234 42 H 4.987903 2.864160 3.752714 6.272020 5.569083 43 H 4.950315 5.421668 7.181544 5.813787 3.495956 44 H 6.467528 4.458256 4.880727 7.254574 7.021148 45 H 6.338556 6.920637 8.607336 6.861643 4.845963 46 H 4.582879 5.062842 6.147742 4.727730 3.726423 47 H 8.289241 8.742273 10.415553 8.629893 6.866060 48 H 7.054419 7.379914 8.513110 7.064623 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370035 0.000000 18 C 6.630556 6.796683 0.000000 19 C 1.383864 2.783043 7.992295 0.000000 20 C 2.756213 1.390717 8.135545 2.424631 0.000000 21 C 3.512162 4.146562 6.839012 4.231608 4.779655 22 C 6.655558 7.280618 1.367524 8.010977 8.550797 23 C 2.364912 2.384078 8.635263 1.385968 1.384972 24 C 7.900540 7.769750 1.475712 9.254054 9.142590 25 C 4.684393 4.172366 7.311610 5.295869 4.835228 26 C 9.124115 9.134286 2.510021 10.489386 10.501531 27 C 8.073700 7.529163 2.484020 9.380164 8.907286 28 C 10.313396 10.123038 3.780482 11.671359 11.503146 29 C 9.392482 8.694693 3.763646 10.680725 10.061162 30 C 10.434969 9.928143 4.269689 11.759685 11.305375 31 C 11.782701 11.147518 5.704851 13.092399 12.514285 32 H 2.751626 3.851084 4.310076 3.981716 4.821307 33 H 4.138244 4.472327 3.619671 5.461289 5.724299 34 H 2.923707 4.160122 4.698734 4.202682 5.157715 35 H 4.564410 3.834074 4.110040 5.586283 4.990202 36 H 3.375741 3.006441 5.356514 4.162694 3.855239 37 H 4.557351 4.631737 4.321670 5.525795 5.585477 38 H 3.997468 2.872398 4.913041 5.045472 4.186753 39 H 3.350795 1.082977 6.587337 3.865984 2.145380 40 H 2.151582 3.865428 8.647423 1.082440 3.409951 41 H 3.839256 2.163305 8.902008 3.399864 1.083115 42 H 3.413359 4.633166 7.090530 4.059895 5.146644 43 H 7.572846 8.317688 2.212357 8.918003 9.575030 44 H 5.568873 4.711412 8.037533 6.063884 5.265474 45 H 9.262041 9.535368 2.740327 10.627922 10.875457 46 H 7.296736 6.558354 2.673250 8.561037 7.928121 47 H 11.252762 11.158047 4.654799 12.618380 12.535872 48 H 9.717808 8.765407 4.630817 10.952204 10.099562 21 22 23 24 25 21 C 0.000000 22 C 6.887828 0.000000 23 C 4.793389 8.844272 0.000000 24 C 7.842952 2.537895 9.783389 0.000000 25 C 2.091283 7.716037 5.337639 8.015679 0.000000 26 C 8.968652 3.031576 11.090631 1.400532 9.218938 27 C 7.911810 3.763483 9.721568 1.400280 7.722727 28 C 9.999100 4.411668 12.189170 2.421699 10.037930 29 C 9.059593 4.946475 10.951912 2.422018 8.677967 30 C 10.041011 5.207935 12.127670 2.794161 9.793580 31 C 11.273007 6.619141 13.399363 4.229346 10.874158 32 H 4.832688 4.221109 4.846572 5.693978 5.970453 33 H 3.238979 3.841545 6.110565 4.617378 3.884532 34 H 2.644540 4.519186 5.146477 5.957286 4.136242 35 H 6.343398 4.880600 5.735299 4.918557 6.513557 36 H 6.019852 5.791773 4.337521 6.413328 6.495715 37 H 6.910527 4.657022 5.955648 5.393447 7.551914 38 H 3.704668 5.656221 5.087388 5.588674 3.184516 39 H 4.595889 7.261557 3.369161 7.389726 4.182956 40 H 4.722112 8.516200 2.161387 9.973699 6.026428 41 H 5.584097 9.420598 2.144252 9.811935 5.309057 42 H 1.080325 6.935583 4.875457 8.213591 3.150643 43 H 7.626847 1.079885 9.814524 2.942676 8.520615 44 H 3.135541 8.553123 5.900970 8.605743 1.080410 45 H 9.184353 2.744577 11.344295 2.162199 9.659407 46 H 7.221998 4.025500 8.807281 2.146579 6.913769 47 H 10.899257 5.074825 13.184696 3.404354 11.000488 48 H 9.326954 5.884768 11.093159 3.404989 8.707390 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385522 2.788422 0.000000 29 C 2.788810 1.385929 2.426254 0.000000 30 C 2.408161 2.407843 1.399905 1.399341 0.000000 31 C 3.719986 3.720276 2.453949 2.454144 1.435185 32 H 6.803838 6.149332 8.073744 7.527799 8.391041 33 H 5.757525 4.828247 6.832159 6.066843 6.965464 34 H 7.023459 6.362530 8.230724 7.672620 8.517368 35 H 6.212354 4.762272 7.163717 5.942834 7.048782 36 H 7.669801 6.423047 8.738863 7.661722 8.736511 37 H 6.492485 5.654669 7.606931 6.901292 7.786397 38 H 6.948162 5.177781 7.789828 6.254125 7.489410 39 H 8.782765 6.971128 9.663764 8.043993 9.336525 40 H 11.151018 10.207375 12.381723 11.535194 12.558744 41 H 11.193680 9.449197 12.122536 10.524450 11.819358 42 H 9.270962 8.448458 10.383599 9.653858 10.558206 43 H 2.929475 4.299328 4.257903 5.300031 5.282887 44 H 9.812754 8.162250 10.524464 8.998385 10.153243 45 H 1.084260 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393311 47 H 2.146747 3.872368 1.083962 3.408216 2.157631 48 H 3.872868 2.147716 3.408188 1.084065 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279850 3.311389 0.000000 34 H 9.881673 2.593476 1.778244 0.000000 35 H 8.298128 3.058454 4.283811 4.731121 0.000000 36 H 10.024210 2.492584 4.743928 4.530565 1.775881 37 H 9.105293 2.474355 4.898115 4.856625 1.774419 38 H 8.656420 4.034874 2.572675 3.479117 3.481554 39 H 10.486930 4.307003 4.508508 4.617257 3.520155 40 H 13.918171 4.511761 6.141421 4.678085 6.461797 41 H 12.964709 5.797307 6.571441 6.157524 5.546157 42 H 11.838443 4.756387 3.632078 2.540607 6.742269 43 H 6.622801 5.156437 4.671900 5.293429 5.938704 44 H 11.138647 6.907498 4.774798 5.187907 7.120426 45 H 4.583629 6.828209 6.012183 7.076344 6.644611 46 H 4.597356 5.589830 4.283246 5.827553 3.960724 47 H 2.675802 8.947584 7.746725 9.088744 8.163785 48 H 2.675812 8.059971 6.517602 8.175681 6.188153 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980094 4.815722 0.000000 39 H 3.152557 4.691473 2.393579 0.000000 40 H 4.970504 6.179358 6.022944 4.948346 0.000000 41 H 4.520219 6.286850 4.733699 2.493944 4.298061 42 H 6.245887 7.042870 4.522036 5.253980 4.318771 43 H 6.830354 5.623636 6.644703 8.319385 9.355953 44 H 7.183448 8.308060 3.708364 4.557562 6.825364 45 H 7.949697 6.655132 7.500104 9.294486 11.201788 46 H 5.631583 5.100254 4.219210 5.944268 9.440553 47 H 9.706782 8.492876 8.836093 10.724602 13.291486 48 H 7.932150 7.349018 6.309527 8.009255 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041808 0.000000 43 H 10.463802 7.606643 0.000000 44 H 5.539661 4.166566 9.360685 0.000000 45 H 11.637198 9.364763 2.295288 10.334951 0.000000 46 H 8.426064 7.827897 4.765958 7.323216 4.294919 47 H 13.175555 11.237156 4.714681 11.497277 2.454836 48 H 10.460013 10.014791 6.315960 8.904598 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478170 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627179 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295483762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874313837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000002 0.000001 -0.000005 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1295 818. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000003262 -0.000003059 2 9 0.000000195 -0.000002176 -0.000000322 3 9 -0.000000899 0.000001978 0.000000294 4 8 0.000000224 0.000001660 0.000000928 5 7 -0.000001440 -0.000000826 0.000002287 6 7 0.000000046 -0.000000367 -0.000000635 7 7 0.000000838 0.000000081 0.000003254 8 7 0.000000571 -0.000001306 0.000005529 9 7 -0.000001360 0.000001687 -0.000000221 10 6 -0.000000464 -0.000000464 0.000001138 11 6 0.000000052 -0.000000171 -0.000002088 12 6 0.000000802 -0.000001193 0.000000710 13 6 -0.000000620 0.000000877 -0.000001023 14 6 -0.000000363 0.000000949 -0.000003530 15 6 0.000000424 -0.000001112 -0.000001271 16 6 0.000000997 -0.000000555 0.000000826 17 6 -0.000000251 0.000002959 0.000000952 18 6 0.000000074 -0.000001396 -0.000001817 19 6 -0.000000801 -0.000000126 -0.000000627 20 6 -0.000000719 0.000002697 0.000000734 21 6 0.000001378 -0.000001432 0.000004446 22 6 0.000001105 -0.000003446 -0.000002083 23 6 0.000000826 0.000001683 0.000000818 24 6 0.000000330 -0.000001152 -0.000001609 25 6 -0.000000084 0.000000079 0.000006967 26 6 0.000000563 -0.000001339 -0.000002468 27 6 -0.000000337 0.000001191 -0.000001398 28 6 -0.000000971 -0.000001361 -0.000001579 29 6 -0.000000222 0.000001109 0.000000332 30 6 -0.000000067 0.000000895 -0.000001507 31 6 0.000001091 0.000001646 -0.000001216 32 1 0.000000301 -0.000001446 -0.000001985 33 1 0.000000313 -0.000001267 0.000001793 34 1 0.000000066 -0.000002483 0.000001000 35 1 -0.000000444 0.000002184 -0.000002633 36 1 -0.000000373 0.000001705 -0.000003042 37 1 -0.000000136 0.000000702 -0.000004616 38 1 -0.000000140 0.000002215 0.000001956 39 1 -0.000000764 0.000003103 0.000000751 40 1 0.000000346 -0.000001213 -0.000000043 41 1 -0.000000768 0.000004229 0.000000967 42 1 -0.000000006 -0.000002410 0.000003880 43 1 0.000000852 -0.000004308 -0.000002452 44 1 -0.000000284 0.000001573 0.000006570 45 1 0.000000468 -0.000003222 -0.000002260 46 1 -0.000000204 0.000001598 -0.000000443 47 1 0.000000461 -0.000001859 -0.000001988 48 1 -0.000000572 0.000003093 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006967 RMS 0.000001867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001233 RMS 0.000000306 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 24 25 27 29 36 39 41 43 44 47 48 53 54 56 58 60 63 65 72 74 76 79 80 81 82 83 85 86 88 94 98 99 100 DE= 5.46D-12 DEPred=-1.49D-10 R=-3.66D-02 Trust test=-3.66D-02 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00310 0.00474 0.00524 0.00647 0.00754 Eigenvalues --- 0.00890 0.00999 0.01190 0.01498 0.01713 Eigenvalues --- 0.01776 0.01885 0.01983 0.02101 0.02102 Eigenvalues --- 0.02150 0.02162 0.02175 0.02200 0.02208 Eigenvalues --- 0.02214 0.02228 0.02230 0.02251 0.02269 Eigenvalues --- 0.02278 0.02288 0.02318 0.02361 0.02479 Eigenvalues --- 0.02534 0.02734 0.03249 0.03955 0.04172 Eigenvalues --- 0.04991 0.05312 0.05515 0.05610 0.05655 Eigenvalues --- 0.05872 0.06114 0.06531 0.06716 0.07218 Eigenvalues --- 0.07796 0.08408 0.08534 0.09294 0.12316 Eigenvalues --- 0.14491 0.15112 0.15273 0.15949 0.15994 Eigenvalues --- 0.15998 0.16001 0.16007 0.16011 0.16014 Eigenvalues --- 0.16045 0.16107 0.16214 0.16453 0.17287 Eigenvalues --- 0.17555 0.19608 0.21929 0.22045 0.22653 Eigenvalues --- 0.22835 0.23201 0.23252 0.23788 0.24038 Eigenvalues --- 0.24521 0.24758 0.24915 0.25120 0.25251 Eigenvalues --- 0.25861 0.25980 0.26554 0.26902 0.27689 Eigenvalues --- 0.28707 0.29717 0.29861 0.31770 0.32028 Eigenvalues --- 0.32789 0.33032 0.34280 0.34515 0.34532 Eigenvalues --- 0.34632 0.34690 0.34891 0.35096 0.35269 Eigenvalues --- 0.35488 0.35532 0.35572 0.35651 0.35728 Eigenvalues --- 0.35815 0.35981 0.36062 0.36091 0.36336 Eigenvalues --- 0.38492 0.40493 0.42209 0.42566 0.42663 Eigenvalues --- 0.43511 0.44288 0.44766 0.45940 0.46215 Eigenvalues --- 0.46716 0.46928 0.47385 0.47690 0.47847 Eigenvalues --- 0.48453 0.49768 0.50131 0.50327 0.52037 Eigenvalues --- 0.52373 0.53516 0.55475 0.56438 0.61025 Eigenvalues --- 0.64875 0.65915 1.28726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.56570638D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.09981368D-03 Quartic linear search produced a step of -0.48919. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29767 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55539 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56127 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89532 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04895 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91104 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92110 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 0.00000 1.96071 A17 1.85603 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87802 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00001 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 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-3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.001561D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701322 2.596195 2 9 0 -3.549688 -0.999809 1.766532 3 9 0 -6.991859 -0.956863 -1.398978 4 8 0 -0.814830 0.236483 -1.265644 5 7 0 -2.119183 2.019127 0.700686 6 7 0 1.555771 -1.052692 0.249865 7 7 0 -1.848918 2.725770 -0.421578 8 7 0 -3.658779 3.572129 0.623492 9 7 0 8.633148 0.990319 -1.670481 10 6 0 -1.514147 -0.222368 -0.134584 11 6 0 -0.878717 -1.580855 0.288821 12 6 0 -1.367179 0.817517 1.004026 13 6 0 -2.998760 -0.433021 -0.467690 14 6 0 -0.818950 -2.561856 -0.886560 15 6 0 0.489499 -1.408403 0.897817 16 6 0 -3.943043 -0.806083 0.487342 17 6 0 -3.470910 -0.247493 -1.767018 18 6 0 2.659024 -0.984272 1.074836 19 6 0 -5.286138 -0.988398 0.208164 20 6 0 -4.810068 -0.419797 -2.100275 21 6 0 -3.203798 2.529742 1.300510 22 6 0 2.417584 -1.300382 2.383234 23 6 0 -5.695396 -0.787346 -1.100650 24 6 0 3.954073 -0.573987 0.498435 25 6 0 -2.799266 3.644583 -0.421972 26 6 0 5.152262 -0.726580 1.207340 27 6 0 3.990502 -0.017018 -0.785794 28 6 0 6.357691 -0.323880 0.655577 29 6 0 5.190534 0.387183 -1.349127 30 6 0 6.379748 0.236124 -0.627250 31 6 0 7.625946 0.652942 -1.204321 32 1 0 -1.530208 -1.997640 1.061677 33 1 0 -0.313027 1.081604 1.107518 34 1 0 -1.735196 0.429376 1.952615 35 1 0 -0.160321 -2.178868 -1.666822 36 1 0 -1.815103 -2.714642 -1.308498 37 1 0 -0.436398 -3.527074 -0.546695 38 1 0 -1.012701 1.183292 -1.366095 39 1 0 -2.758102 0.033323 -2.532449 40 1 0 -5.983042 -1.274855 0.985302 41 1 0 -5.163971 -0.273341 -3.113409 42 1 0 -3.613157 2.120615 2.212728 43 1 0 3.102499 -1.307204 3.218097 44 1 0 -2.866890 4.390555 -1.200586 45 1 0 5.152776 -1.174212 2.194886 46 1 0 3.064215 0.097126 -1.336113 47 1 0 7.280699 -0.446819 1.210479 48 1 0 5.210191 0.820085 -2.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599893 4.266376 6.292658 0.000000 5 N 5.073729 3.506615 6.083426 2.957298 0.000000 6 N 2.560114 5.326237 8.705737 3.094914 4.810884 7 N 5.960635 4.643316 6.400542 2.824595 1.353464 8 N 7.159230 4.713921 5.975916 4.773197 2.188179 9 N 9.348039 12.813867 15.748209 9.486646 11.058639 10 C 3.851063 2.891727 5.669524 1.406728 2.467396 11 C 2.834487 3.107304 6.372483 2.392313 3.829917 12 C 3.663057 2.940652 6.368664 2.407092 1.449619 13 C 5.014797 2.369919 4.133588 2.419611 2.855133 14 C 3.920873 4.115316 6.398702 2.823903 5.019498 15 C 1.745048 4.151705 7.838997 3.014546 4.311850 16 C 5.234240 1.352251 3.588345 3.734384 3.369539 17 C 6.251302 3.613608 3.610504 2.745974 3.613073 18 C 2.534346 6.247143 9.962934 4.362998 5.656117 19 C 6.542570 2.333216 2.343797 4.864672 4.395155 20 C 7.400017 4.108183 2.353820 4.133913 4.586349 21 C 5.942863 3.576946 5.813179 4.189433 1.340487 22 C 1.715562 6.006581 10.146958 5.111240 5.867910 23 C 7.497682 3.587469 1.341101 4.989526 4.889826 24 C 3.981617 7.622062 11.115764 5.148910 6.606783 25 C 7.097821 5.188743 6.301244 4.032978 2.089253 26 C 4.705642 8.724179 12.422786 6.530646 7.789064 27 C 4.968936 8.020893 11.039545 4.835880 6.609369 28 C 6.079628 9.992360 13.521551 7.446486 8.794834 29 C 6.287199 9.382034 12.256413 6.007835 7.765110 30 C 6.759446 10.288412 13.446883 7.222846 8.784893 31 C 8.190483 11.681282 14.707467 8.451266 10.023126 32 H 2.775281 2.360252 6.080105 3.304466 4.075737 33 H 3.334525 3.904172 7.419209 2.568645 2.075250 34 H 3.346036 2.317235 6.386497 3.352831 2.059631 35 H 4.387963 4.966479 6.945139 2.534413 5.202442 36 H 4.787587 3.924952 5.467795 3.116331 5.151490 37 H 3.827548 4.629327 7.092704 3.850255 5.928581 38 H 5.212917 4.584276 6.350723 0.972466 2.488876 39 H 6.458438 4.491682 4.493320 2.328600 3.847701 40 H 6.948984 2.570443 2.608375 5.836207 5.085345 41 H 8.352835 5.191097 2.597624 4.752808 5.391981 42 H 5.822937 3.152803 5.825025 4.845582 2.128035 43 H 2.452447 6.815654 11.105683 6.150803 6.683398 44 H 8.043875 6.190801 6.756449 4.633734 3.130107 45 H 4.439306 8.714746 12.667094 7.041140 8.081549 46 H 4.898185 7.387381 10.111354 3.882187 5.891541 47 H 6.780267 10.858743 14.518104 8.493273 9.731319 48 H 7.108246 9.845516 12.366826 6.148313 8.026225 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979979 2.254793 0.000000 9 N 7.612548 10.697910 12.767910 0.000000 10 C 3.203380 2.980932 4.424062 10.334273 0.000000 11 C 2.491427 4.471351 5.864639 10.046162 1.558375 12 C 3.551067 2.430196 3.603349 10.353231 1.548997 13 C 4.652165 3.361878 4.203275 11.780233 1.536037 14 C 3.034524 5.407036 6.926085 10.127914 2.553815 15 C 1.297424 4.929543 6.487616 8.869557 2.546985 16 C 5.509462 4.205411 4.389542 12.885800 2.574306 17 C 5.475737 3.644360 4.509916 12.167569 2.548410 18 C 1.379284 6.027040 7.802508 6.864834 4.411185 19 C 6.842338 5.099617 4.859958 14.184186 3.864219 20 C 6.815250 4.634763 4.967881 13.523802 3.842657 21 C 6.049065 2.199935 1.323605 12.300809 3.533910 22 C 2.314160 6.502301 7.985001 7.766154 4.791663 23 C 7.380632 5.253429 5.111310 14.449636 4.328432 24 C 2.458210 6.738659 8.669569 5.389341 5.515957 25 C 6.440661 1.321884 1.355363 11.802711 4.085025 26 C 3.736021 7.974248 9.821111 4.831787 6.818798 27 C 2.841324 6.461762 8.566187 4.832345 5.546837 28 C 4.873828 8.820945 10.747539 3.509326 7.912047 29 C 4.223922 7.475508 9.609654 3.509791 6.841010 30 C 5.069628 8.599511 10.652009 2.595179 7.922532 31 C 6.470770 9.730486 11.798625 1.159993 9.244015 32 H 3.327947 4.961072 5.978725 10.940127 2.140769 33 H 2.963646 2.720364 4.198934 9.368013 2.164683 34 H 3.990784 3.305019 3.917095 10.997456 2.197734 35 H 2.808369 5.334555 7.110465 9.347131 2.829928 36 H 4.068582 5.512336 6.830461 11.091605 2.771295 37 H 3.275029 6.411625 7.883639 10.194430 3.500352 38 H 3.769350 1.992639 4.082490 9.652580 1.934928 39 H 5.246924 3.540009 4.826420 11.463831 2.713404 40 H 7.577858 5.922440 5.387611 15.027215 4.725769 41 H 7.554730 5.218256 5.569351 13.929802 4.711392 42 H 6.374993 3.227743 2.152822 12.896856 3.924957 43 H 3.356717 7.350419 8.732396 7.730775 5.807820 44 H 7.161891 2.101101 2.150388 12.001387 4.923954 45 H 4.091004 8.430864 10.131166 5.633759 7.126030 46 H 2.472410 5.646683 7.817566 5.650010 4.744170 47 H 5.836494 9.801982 11.669133 3.492050 8.899938 48 H 4.856340 7.560013 9.748401 3.492513 7.153998 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075543 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166983 3.088384 1.393891 3.838008 4.492072 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672783 4.411549 5.890143 4.293268 2.217670 19 C 4.447794 4.387820 2.448942 4.861066 5.831810 20 C 4.744614 4.798033 2.438513 4.689408 6.168575 21 C 4.829754 2.528396 3.456375 6.032839 5.414018 22 C 3.915461 4.551059 6.181979 4.770537 2.436318 23 C 5.075499 5.073333 2.792495 5.193693 6.529358 24 C 4.941010 5.523371 7.021051 5.352717 3.585949 25 C 5.612392 3.475147 4.082736 6.531261 6.171749 26 C 6.160046 6.702886 8.326528 6.588477 4.722504 27 C 5.225866 5.710048 7.008854 5.442167 4.126441 28 C 7.353917 7.816509 9.424268 7.674040 5.972482 29 C 6.587249 6.980409 8.277331 6.710045 5.511135 30 C 7.538296 7.938133 9.403703 7.727689 6.302803 31 C 8.919003 9.261759 10.705434 9.041690 7.719909 32 H 1.093370 2.820463 2.635079 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184150 2.624530 34 H 2.746416 1.088995 2.863250 4.224677 3.072345 35 H 2.167545 4.191451 3.541559 1.090542 2.755586 36 H 2.171109 4.245532 2.704403 1.092564 3.447502 37 H 2.163678 4.706013 4.018098 1.092474 2.726292 38 H 3.224470 2.424236 2.713675 3.780692 3.754835 39 H 3.754627 3.880243 2.130405 3.633761 4.938848 40 H 5.160703 5.067994 3.424296 5.641638 6.474510 41 H 5.625671 5.706039 3.422494 5.392158 7.024246 42 H 4.987933 2.864166 3.752756 6.272059 5.569089 43 H 4.950316 5.421676 7.181545 5.813788 3.495957 44 H 6.467527 4.458256 4.880718 7.254563 7.021151 45 H 6.338560 6.920617 8.607335 6.861660 4.845966 46 H 4.582875 5.062851 6.147755 4.727711 3.726422 47 H 8.289244 8.742251 10.415552 8.629906 6.866061 48 H 7.054416 7.379913 8.513121 7.064611 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630550 6.796696 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756213 1.390717 8.135558 2.424631 0.000000 21 C 3.512186 4.146578 6.838998 4.231627 4.779667 22 C 6.655548 7.280627 1.367524 8.010967 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900534 7.769765 1.475712 9.254053 9.142606 25 C 4.684389 4.172350 7.311612 5.295857 4.835205 26 C 9.124105 9.134300 2.510020 10.489380 10.501546 27 C 8.073701 7.529183 2.484021 9.380169 8.907308 28 C 10.313387 10.123053 3.780481 11.671354 11.503163 29 C 9.392483 8.694715 3.763646 10.680732 10.061187 30 C 10.434967 9.928163 4.269690 11.759688 11.305398 31 C 11.782699 11.147539 5.704853 13.092403 12.514310 32 H 2.751626 3.851085 4.310075 3.981717 4.821308 33 H 4.138236 4.472324 3.619668 5.461280 5.724292 34 H 2.923692 4.160111 4.698730 4.202664 5.157699 35 H 4.564422 3.834091 4.110043 5.586304 4.990227 36 H 3.375762 3.006454 5.356516 4.162723 3.855262 37 H 4.557366 4.631750 4.321671 5.525818 5.585497 38 H 3.997468 2.872399 4.913048 5.045472 4.186755 39 H 3.350795 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839256 2.163306 8.902026 3.399864 1.083115 42 H 3.413407 4.633201 7.090513 4.059939 5.146677 43 H 7.572834 8.317697 2.212357 8.917991 9.575035 44 H 5.568865 4.711388 8.037539 6.063865 5.265441 45 H 9.262028 9.535379 2.740326 10.627912 10.875469 46 H 7.296742 6.558377 2.673252 8.561048 7.928146 47 H 11.252750 11.158061 4.654798 12.618373 12.535888 48 H 9.717813 8.765431 4.630817 10.952214 10.099590 21 22 23 24 25 21 C 0.000000 22 C 6.887821 0.000000 23 C 4.793402 8.844269 0.000000 24 C 7.842931 2.537896 9.783396 0.000000 25 C 2.091282 7.716047 5.337618 8.015676 0.000000 26 C 8.968615 3.031574 11.090636 1.400532 9.218922 27 C 7.911801 3.763486 9.721582 1.400280 7.722735 28 C 9.999058 4.411666 12.189177 2.421699 10.037912 29 C 9.059577 4.946478 10.951928 2.422017 8.677971 30 C 10.040980 5.207937 12.127683 2.794162 9.793571 31 C 11.272972 6.619143 13.399378 4.229348 10.874145 32 H 4.832715 4.221107 4.846572 5.693976 5.970461 33 H 3.238967 3.841555 6.110555 4.617370 3.884532 34 H 2.644535 4.519190 5.146457 5.957278 4.136238 35 H 6.343407 4.880603 5.735324 4.918559 6.513545 36 H 6.019879 5.791774 4.337551 6.413329 6.495709 37 H 6.910549 4.657023 5.955673 5.393446 7.551911 38 H 3.704674 5.656232 5.087387 5.588680 3.184515 39 H 4.595903 7.261573 3.369160 7.389748 4.182942 40 H 4.722130 8.516184 2.161388 9.973691 6.026418 41 H 5.584105 9.420610 2.144251 9.811959 5.309029 42 H 1.080325 6.935570 4.875493 8.213565 3.150641 43 H 7.626839 1.079885 9.814519 2.942677 8.520630 44 H 3.135540 8.553139 5.900940 8.605747 1.080410 45 H 9.184308 2.744571 11.344296 2.162199 9.659384 46 H 7.222007 4.025506 8.807299 2.146580 6.913792 47 H 10.899206 5.074821 13.184700 3.404353 11.000462 48 H 9.326946 5.884771 11.093179 3.404988 8.707400 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527797 8.391041 33 H 5.757506 4.828246 6.832138 6.066837 6.965450 34 H 7.023443 6.362529 8.230706 7.672615 8.517357 35 H 6.212366 4.762262 7.163728 5.942828 7.048787 36 H 7.669811 6.423040 8.738872 7.661717 8.736515 37 H 6.492498 5.654654 7.606941 6.901281 7.786398 38 H 6.948162 5.177792 7.789827 6.254135 7.489414 39 H 8.782787 6.971155 9.663788 8.044022 9.336553 40 H 11.151005 10.207375 12.381711 11.535195 12.558740 41 H 11.193702 9.449226 12.122562 10.524484 11.819391 42 H 9.270917 8.448446 10.383549 9.653837 10.558169 43 H 2.929470 4.299334 4.257900 5.300035 5.282889 44 H 9.812746 8.162265 10.524454 8.998396 10.153242 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279833 3.311401 0.000000 34 H 9.881660 2.593492 1.778245 0.000000 35 H 8.298133 3.058454 4.283802 4.731120 0.000000 36 H 10.024214 2.492585 4.743927 4.530573 1.775881 37 H 9.105295 2.474358 4.898118 4.856638 1.774419 38 H 8.656423 4.034876 2.572673 3.479113 3.481539 39 H 10.486959 4.307004 4.508509 4.617250 3.520166 40 H 13.918168 4.511761 6.141409 4.678065 6.461817 41 H 12.964744 5.797309 6.571435 6.157509 5.546185 42 H 11.838401 4.756430 3.632065 2.540608 6.742296 43 H 6.622804 5.156435 4.671913 5.293435 5.938706 44 H 11.138643 6.907502 4.774800 5.187904 7.120408 45 H 4.583630 6.828211 6.012161 7.076323 6.644631 46 H 4.597356 5.589827 4.283257 5.827561 3.960701 47 H 2.675805 8.947585 7.746700 9.088721 8.163800 48 H 2.675812 8.059968 6.517599 8.175679 6.188140 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815713 0.000000 39 H 3.152557 4.691477 2.393583 0.000000 40 H 4.970535 6.179382 6.022943 4.948347 0.000000 41 H 4.520241 6.286871 4.733702 2.493945 4.298062 42 H 6.245938 7.042913 4.522048 5.254010 4.318813 43 H 6.830355 5.623636 6.644717 8.319402 9.355933 44 H 7.183434 8.308051 3.708361 4.557540 6.825348 45 H 7.949714 6.655156 7.500101 9.294506 11.201771 46 H 5.631566 5.100226 4.219230 5.944298 9.440559 47 H 9.706795 8.492893 8.836090 10.724625 13.291470 48 H 7.932140 7.348999 6.309538 8.009285 11.863960 41 42 43 44 45 41 H 0.000000 42 H 6.041836 0.000000 43 H 10.463813 7.606626 0.000000 44 H 5.539621 4.166563 9.360706 0.000000 45 H 11.637218 9.364710 2.295274 10.334936 0.000000 46 H 8.426095 7.827904 4.765966 7.323244 4.294920 47 H 13.175581 11.237096 4.714674 11.497260 2.454835 48 H 10.460050 10.014778 6.315965 8.904615 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296613331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875443995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.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 -0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3593 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2400 770. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000542 -0.000003451 -0.000002325 2 9 0.000000345 -0.000002251 -0.000000353 3 9 -0.000000326 0.000001993 0.000000461 4 8 -0.000000159 0.000001637 0.000000688 5 7 -0.000000051 -0.000000962 0.000002926 6 7 0.000000181 -0.000000385 -0.000001647 7 7 0.000000082 0.000000530 0.000004162 8 7 0.000000213 -0.000000785 0.000005670 9 7 -0.000000400 0.000001902 -0.000000560 10 6 -0.000000059 0.000000192 0.000000164 11 6 0.000000009 -0.000000473 -0.000001850 12 6 0.000000421 -0.000001184 0.000001567 13 6 -0.000000156 0.000000688 0.000000122 14 6 -0.000000271 0.000001126 -0.000003102 15 6 0.000000035 -0.000001172 -0.000001707 16 6 0.000000073 -0.000000567 -0.000000001 17 6 -0.000000355 0.000002449 0.000000678 18 6 0.000000275 -0.000001557 -0.000001716 19 6 0.000000080 -0.000000163 0.000000079 20 6 -0.000000532 0.000002839 0.000000672 21 6 0.000000574 -0.000001611 0.000004312 22 6 0.000000562 -0.000003206 -0.000002209 23 6 -0.000000264 0.000001583 0.000000335 24 6 0.000000111 -0.000000828 -0.000001528 25 6 0.000000044 0.000000553 0.000005671 26 6 0.000000211 -0.000001775 -0.000002046 27 6 -0.000000189 0.000000948 -0.000000832 28 6 0.000000109 -0.000001135 -0.000001692 29 6 -0.000000386 0.000001584 -0.000000540 30 6 -0.000000143 0.000000628 -0.000001085 31 6 -0.000000108 0.000001379 -0.000000801 32 1 0.000000191 -0.000001369 -0.000002178 33 1 0.000000302 -0.000001475 0.000001688 34 1 0.000000409 -0.000002575 0.000001058 35 1 -0.000000426 0.000002186 -0.000002735 36 1 -0.000000347 0.000001735 -0.000003030 37 1 -0.000000201 0.000000710 -0.000004442 38 1 -0.000000317 0.000001802 0.000001900 39 1 -0.000000603 0.000003351 0.000000772 40 1 0.000000192 -0.000001172 -0.000000185 41 1 -0.000000714 0.000004204 0.000000942 42 1 0.000000494 -0.000002847 0.000003721 43 1 0.000000714 -0.000004351 -0.000002355 44 1 -0.000000150 0.000001628 0.000006560 45 1 0.000000477 -0.000003108 -0.000002612 46 1 -0.000000283 0.000001667 -0.000000452 47 1 0.000000304 -0.000001865 -0.000002144 48 1 -0.000000512 0.000002953 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000055 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= -5.46D-11 DEPred=-1.00D-10 R= 5.45D-01 Trust test= 5.45D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00191 0.00309 0.00343 0.00488 0.00626 Eigenvalues --- 0.00801 0.00952 0.01220 0.01492 0.01608 Eigenvalues --- 0.01781 0.01875 0.01975 0.02101 0.02103 Eigenvalues --- 0.02150 0.02160 0.02184 0.02199 0.02209 Eigenvalues --- 0.02213 0.02221 0.02230 0.02252 0.02270 Eigenvalues --- 0.02278 0.02287 0.02290 0.02320 0.02488 Eigenvalues --- 0.02530 0.02715 0.03209 0.03954 0.04114 Eigenvalues --- 0.04974 0.05275 0.05467 0.05607 0.05623 Eigenvalues --- 0.05716 0.06077 0.06554 0.06801 0.07178 Eigenvalues --- 0.07685 0.08347 0.08593 0.09300 0.12272 Eigenvalues --- 0.14626 0.15235 0.15524 0.15921 0.15992 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16021 Eigenvalues --- 0.16055 0.16101 0.16162 0.16483 0.17210 Eigenvalues --- 0.17620 0.19678 0.21688 0.21974 0.22274 Eigenvalues --- 0.22834 0.23166 0.23317 0.24039 0.24211 Eigenvalues --- 0.24388 0.24694 0.24830 0.25051 0.25388 Eigenvalues --- 0.25790 0.25886 0.26509 0.27056 0.27373 Eigenvalues --- 0.28840 0.29649 0.30201 0.31146 0.32034 Eigenvalues --- 0.32532 0.32979 0.34134 0.34514 0.34528 Eigenvalues --- 0.34638 0.34666 0.34917 0.35006 0.35155 Eigenvalues --- 0.35407 0.35492 0.35539 0.35588 0.35666 Eigenvalues --- 0.35759 0.35813 0.36024 0.36074 0.36489 Eigenvalues --- 0.36663 0.40835 0.41534 0.42211 0.42695 Eigenvalues --- 0.42992 0.43519 0.44272 0.45832 0.46541 Eigenvalues --- 0.46614 0.46809 0.47497 0.47662 0.47867 Eigenvalues --- 0.47950 0.49306 0.50190 0.50372 0.52112 Eigenvalues --- 0.52390 0.53522 0.55345 0.56431 0.61277 Eigenvalues --- 0.64222 0.66081 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.75911696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73092 0.26908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.941551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701327 2.596195 2 9 0 -3.549686 -0.999790 1.766538 3 9 0 -6.991862 -0.956876 -1.398966 4 8 0 -0.814832 0.236474 -1.265653 5 7 0 -2.119179 2.019130 0.700669 6 7 0 1.555769 -1.052690 0.249866 7 7 0 -1.848923 2.725762 -0.421604 8 7 0 -3.658762 3.572145 0.623485 9 7 0 8.633146 0.990333 -1.670468 10 6 0 -1.514147 -0.222370 -0.134589 11 6 0 -0.878718 -1.580856 0.288822 12 6 0 -1.367175 0.817520 1.004015 13 6 0 -2.998762 -0.433024 -0.467690 14 6 0 -0.818951 -2.561862 -0.886555 15 6 0 0.489498 -1.408403 0.897818 16 6 0 -3.943043 -0.806076 0.487348 17 6 0 -3.470914 -0.247510 -1.767019 18 6 0 2.659022 -0.984274 1.074838 19 6 0 -5.286138 -0.988393 0.208173 20 6 0 -4.810072 -0.419818 -2.100272 21 6 0 -3.203780 2.529760 1.300505 22 6 0 2.417584 -1.300387 2.383234 23 6 0 -5.695398 -0.787356 -1.100642 24 6 0 3.954071 -0.573985 0.498438 25 6 0 -2.799263 3.644582 -0.421992 26 6 0 5.152265 -0.726623 1.207325 27 6 0 3.990494 -0.016968 -0.785770 28 6 0 6.357694 -0.323920 0.655564 29 6 0 5.190526 0.387237 -1.349100 30 6 0 6.379745 0.236133 -0.627242 31 6 0 7.625943 0.652955 -1.204310 32 1 0 -1.530210 -1.997637 1.061679 33 1 0 -0.313023 1.081607 1.107504 34 1 0 -1.735191 0.429386 1.952607 35 1 0 -0.160322 -2.178877 -1.666818 36 1 0 -1.815104 -2.714649 -1.308492 37 1 0 -0.436399 -3.527078 -0.546686 38 1 0 -1.012707 1.183281 -1.366111 39 1 0 -2.758107 0.033296 -2.532455 40 1 0 -5.983041 -1.274842 0.985315 41 1 0 -5.163977 -0.273373 -3.113408 42 1 0 -3.613131 2.120644 2.212732 43 1 0 3.102500 -1.307210 3.218097 44 1 0 -2.866891 4.390549 -1.200611 45 1 0 5.152782 -1.174295 2.194852 46 1 0 3.064203 0.097209 -1.336075 47 1 0 7.280706 -0.446894 1.210451 48 1 0 5.210178 0.820176 -2.342768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599899 4.266375 6.292659 0.000000 5 N 5.073738 3.506609 6.083430 2.957297 0.000000 6 N 2.560114 5.326234 8.705736 3.094914 4.810878 7 N 5.960647 4.643307 6.400537 2.824592 1.353463 8 N 7.159237 4.713921 5.975943 4.773204 2.188179 9 N 9.348037 12.813859 15.748213 9.486646 11.058625 10 C 3.851068 2.891727 5.669524 1.406728 2.467396 11 C 2.834487 3.107307 6.372480 2.392313 3.829917 12 C 3.663065 2.940648 6.368666 2.407092 1.449619 13 C 5.014798 2.369919 4.133588 2.419612 2.855134 14 C 3.920869 4.115323 6.398701 2.823901 5.019498 15 C 1.745048 4.151704 7.838994 3.014548 4.311849 16 C 5.234239 1.352251 3.588345 3.734384 3.369537 17 C 6.251303 3.613608 3.610504 2.745975 3.613078 18 C 2.534346 6.247139 9.962932 4.363001 5.656115 19 C 6.542567 2.333216 2.343797 4.864673 4.395154 20 C 7.400016 4.108183 2.353820 4.133915 4.586354 21 C 5.942868 3.576948 5.813204 4.189439 1.340487 22 C 1.715562 6.006578 10.146956 5.111246 5.867916 23 C 7.497679 3.587469 1.341101 4.989528 4.889829 24 C 3.981616 7.622057 11.115763 5.148912 6.606777 25 C 7.097831 5.188737 6.301252 4.032981 2.089253 26 C 4.705642 8.724179 12.422785 6.530652 7.789080 27 C 4.968934 8.020881 11.039546 4.835874 6.609335 28 C 6.079628 9.992359 13.521552 7.446492 8.794845 29 C 6.287196 9.382023 12.256415 6.007829 7.765077 30 C 6.759444 10.288405 13.446884 7.222846 8.784881 31 C 8.190482 11.681275 14.707470 8.451266 10.023113 32 H 2.775281 2.360256 6.080098 3.304466 4.075737 33 H 3.334537 3.904168 7.419211 2.568644 2.075250 34 H 3.346044 2.317230 6.386497 3.352831 2.059631 35 H 4.387961 4.966485 6.945140 2.534410 5.202440 36 H 4.787584 3.924962 5.467795 3.116329 5.151491 37 H 3.827540 4.629336 7.092702 3.850253 5.928581 38 H 5.212928 4.584273 6.350720 0.972466 2.488876 39 H 6.458440 4.491683 4.493320 2.328602 3.847708 40 H 6.948981 2.570444 2.608375 5.836208 5.085342 41 H 8.352833 5.191097 2.597624 4.752810 5.391989 42 H 5.822938 3.152812 5.825059 4.845589 2.128035 43 H 2.452448 6.815652 11.105681 6.150810 6.683406 44 H 8.043886 6.190794 6.756455 4.633736 3.130106 45 H 4.439306 8.714750 12.667091 7.041150 8.081582 46 H 4.898182 7.387364 10.111355 3.882173 5.891482 47 H 6.780267 10.858744 14.518104 8.493281 9.731341 48 H 7.108243 9.845501 12.366829 6.148303 8.026175 6 7 8 9 10 6 N 0.000000 7 N 5.130253 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612548 10.697903 12.767888 0.000000 10 C 3.203377 2.980928 4.424069 10.334270 0.000000 11 C 2.491427 4.471349 5.864645 10.046163 1.558375 12 C 3.551060 2.430196 3.603349 10.353219 1.548997 13 C 4.652164 3.361872 4.203289 11.780233 1.536037 14 C 3.034526 5.407031 6.926094 10.127919 2.553815 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509460 4.205403 4.389552 12.885798 2.574306 17 C 5.475736 3.644358 4.509940 12.167573 2.548410 18 C 1.379284 6.027045 7.802503 6.864833 4.411185 19 C 6.842337 5.099609 4.859974 14.184185 3.864219 20 C 6.815249 4.634761 4.967910 13.523807 3.842658 21 C 6.049057 2.199935 1.323606 12.300785 3.533917 22 C 2.314160 6.502313 7.985002 7.766152 4.791666 23 C 7.380631 5.253424 5.111335 14.449639 4.328432 24 C 2.458210 6.738660 8.669559 5.389340 5.515956 25 C 6.440657 1.321884 1.355363 11.802699 4.085026 26 C 3.736017 7.974271 9.821124 4.831786 6.818802 27 C 2.841328 6.461732 8.566145 4.832345 5.546828 28 C 4.873825 8.820964 10.747545 3.509326 7.912050 29 C 4.223924 7.475479 9.609611 3.509791 6.841001 30 C 5.069627 8.599507 10.651991 2.595179 7.922529 31 C 6.470770 9.730480 11.798605 1.159993 9.244012 32 H 3.327948 4.961069 5.978730 10.940128 2.140769 33 H 2.963638 2.720368 4.198931 9.367998 2.164683 34 H 3.990776 3.305019 3.917093 10.997443 2.197734 35 H 2.808371 5.334549 7.110472 9.347137 2.829927 36 H 4.068584 5.512330 6.830475 11.091611 2.771295 37 H 3.275031 6.411621 7.883647 10.194436 3.500352 38 H 3.769353 1.992636 4.082495 9.652582 1.934927 39 H 5.246924 3.540012 4.826447 11.463838 2.713404 40 H 7.577856 5.922431 5.387623 15.027212 4.725769 41 H 7.554729 5.218256 5.569385 13.929810 4.711392 42 H 6.374984 3.227743 2.152822 12.896826 3.924967 43 H 3.356717 7.350433 8.732398 7.730770 5.807824 44 H 7.161889 2.101101 2.150388 12.001378 4.923955 45 H 4.090997 8.430905 10.131199 5.633760 7.126038 46 H 2.472418 5.646623 7.817500 5.650010 4.744153 47 H 5.836490 9.802014 11.669154 3.492049 8.899944 48 H 4.856345 7.559963 9.748338 3.492513 7.153986 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900560 3.870908 2.495294 0.000000 16 C 3.166983 3.088383 1.393891 3.838013 4.492071 17 C 3.567040 3.638494 1.394848 3.628271 4.912626 18 C 3.672783 4.411546 5.890143 4.293267 2.217669 19 C 4.447793 4.387819 2.448942 4.861069 5.831808 20 C 4.744610 4.798036 2.438513 4.689404 6.168573 21 C 4.829760 2.528396 3.456390 6.032847 5.414017 22 C 3.915461 4.551063 6.181981 4.770534 2.436318 23 C 5.075496 5.073335 2.792495 5.193693 6.529355 24 C 4.941010 5.523364 7.021051 5.352718 3.585948 25 C 5.612393 3.475148 4.082739 6.531263 6.171751 26 C 6.160042 6.702896 8.326531 6.588463 4.722501 27 C 5.225870 5.710019 7.008850 5.442187 4.126444 28 C 7.353914 7.816515 9.424270 7.674030 5.972480 29 C 6.587253 6.980382 8.277327 6.710063 5.511137 30 C 7.538296 7.938122 9.403702 7.727693 6.302803 31 C 8.919003 9.261747 10.705434 9.041695 7.719909 32 H 1.093370 2.820464 2.635076 2.149385 2.110277 33 H 2.842352 1.091645 3.462447 4.184148 2.624530 34 H 2.746416 1.088995 2.863250 4.224677 3.072342 35 H 2.167545 4.191449 3.541561 1.090542 2.755586 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713672 3.780689 3.754840 39 H 3.754623 3.880248 2.130405 3.633753 4.938847 40 H 5.160703 5.067993 3.424296 5.641644 6.474508 41 H 5.625666 5.706042 3.422494 5.392152 7.024244 42 H 4.987940 2.864166 3.752776 6.272071 5.569087 43 H 4.950316 5.421682 7.181547 5.813785 3.495957 44 H 6.467528 4.458257 4.880719 7.254564 7.021153 45 H 6.338552 6.920641 8.607339 6.861633 4.845960 46 H 4.582883 5.062804 6.147746 4.727749 3.726426 47 H 8.289239 8.742266 10.415556 8.629888 6.866058 48 H 7.054423 7.379874 8.513115 7.064640 6.144330 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630548 6.796697 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512198 4.146600 6.838991 4.231643 4.779693 22 C 6.655547 7.280629 1.367524 8.010965 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900531 7.769767 1.475712 9.254050 9.142607 25 C 4.684388 4.172361 7.311613 5.295859 4.835217 26 C 9.124106 9.134303 2.510019 10.489380 10.501547 27 C 8.073694 7.529184 2.484021 9.380165 8.907310 28 C 10.313387 10.123057 3.780480 11.671354 11.503166 29 C 9.392477 8.694717 3.763646 10.680728 10.061191 30 C 10.434963 9.928166 4.269689 11.759686 11.305401 31 C 11.782696 11.147543 5.704852 13.092401 12.514315 32 H 2.751624 3.851079 4.310075 3.981713 4.821301 33 H 4.138235 4.472327 3.619666 5.461279 5.724296 34 H 2.923690 4.160113 4.698726 4.202662 5.157700 35 H 4.564427 3.834089 4.110043 5.586308 4.990225 36 H 3.375769 3.006448 5.356515 4.162729 3.855257 37 H 4.557371 4.631745 4.321669 5.525822 5.585492 38 H 3.997464 2.872398 4.913056 5.045469 4.186753 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839256 2.163306 8.902027 3.399864 1.083115 42 H 3.413427 4.633228 7.090502 4.059966 5.146710 43 H 7.572833 8.317699 2.212356 8.917989 9.575036 44 H 5.568861 4.711396 8.037543 6.063864 5.265450 45 H 9.262030 9.535381 2.740325 10.627912 10.875468 46 H 7.296731 6.558376 2.673252 8.561041 7.928148 47 H 11.252753 11.158065 4.654797 12.618374 12.535891 48 H 9.717804 8.765432 4.630817 10.952209 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887819 0.000000 23 C 4.793425 8.844268 0.000000 24 C 7.842919 2.537895 9.783396 0.000000 25 C 2.091282 7.716055 5.337625 8.015673 0.000000 26 C 8.968623 3.031576 11.090636 1.400531 9.218943 27 C 7.911760 3.763482 9.721582 1.400280 7.722700 28 C 9.999061 4.411666 12.189178 2.421699 10.037928 29 C 9.059535 4.946474 10.951929 2.422017 8.677935 30 C 10.040960 5.207934 12.127684 2.794162 9.793561 31 C 11.272950 6.619141 13.399380 4.229347 10.874134 32 H 4.832721 4.221107 4.846566 5.693976 5.970462 33 H 3.238962 3.841562 6.110556 4.617362 3.884532 34 H 2.644534 4.519192 5.146458 5.957270 4.136237 35 H 6.343414 4.880601 5.735325 4.918561 6.513546 36 H 6.019893 5.791772 4.337551 6.413331 6.495712 37 H 6.910557 4.657017 5.955671 5.393447 7.551913 38 H 3.704679 5.656244 5.087385 5.588686 3.184516 39 H 4.595926 7.261577 3.369160 7.389752 4.182958 40 H 4.722143 8.516180 2.161388 9.973687 6.026416 41 H 5.584134 9.420610 2.144251 9.811962 5.309045 42 H 1.080325 6.935564 4.875525 8.213548 3.150641 43 H 7.626838 1.079885 9.814518 2.942675 8.520640 44 H 3.135540 8.553150 5.900944 8.605747 1.080410 45 H 9.184335 2.744576 11.344295 2.162199 9.659425 46 H 7.221943 4.025500 8.807298 2.146580 6.913728 47 H 10.899222 5.074823 13.184702 3.404353 11.000492 48 H 9.326886 5.884766 11.093180 3.404988 8.707342 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803835 6.149333 8.073741 7.527800 8.391041 33 H 5.757520 4.828210 6.832146 6.066803 6.965437 34 H 7.023451 6.362501 8.230710 7.672588 8.517344 35 H 6.212352 4.762286 7.163718 5.942849 7.048792 36 H 7.669798 6.423059 8.738862 7.661735 8.736519 37 H 6.492478 5.654681 7.606926 6.901305 7.786403 38 H 6.948179 5.177781 7.789842 6.254125 7.489417 39 H 8.782791 6.971159 9.663793 8.044027 9.336558 40 H 11.151003 10.207369 12.381709 11.535190 12.558736 41 H 11.193704 9.449232 12.122566 10.524491 11.819396 42 H 9.270919 8.448403 10.383545 9.653793 10.558144 43 H 2.929475 4.299326 4.257901 5.300027 5.282884 44 H 9.812771 8.162232 10.524475 8.998362 10.153236 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279819 3.311403 0.000000 34 H 9.881647 2.593494 1.778245 0.000000 35 H 8.298139 3.058454 4.283799 4.731119 0.000000 36 H 10.024219 2.492585 4.743927 4.530575 1.775881 37 H 9.105301 2.474359 4.898117 4.856639 1.774419 38 H 8.656425 4.034875 2.572677 3.479114 3.481536 39 H 10.486965 4.306997 4.508514 4.617253 3.520160 40 H 13.918165 4.511758 6.141408 4.678063 6.461822 41 H 12.964752 5.797300 6.571440 6.157511 5.546181 42 H 11.838373 4.756440 3.632057 2.540605 6.742305 43 H 6.622799 5.156436 4.671921 5.293438 5.938704 44 H 11.138635 6.907502 4.774802 5.187903 7.120408 45 H 4.583631 6.828204 6.012192 7.076345 6.644604 46 H 4.597357 5.589834 4.283196 5.827517 3.960747 47 H 2.675804 8.947580 7.746718 9.088733 8.163783 48 H 2.675812 8.059973 6.517551 8.175642 6.188174 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152546 4.691468 2.393584 0.000000 40 H 4.970543 6.179388 6.022939 4.948347 0.000000 41 H 4.520233 6.286863 4.733701 2.493945 4.298062 42 H 6.245957 7.042924 4.522054 5.254036 4.318837 43 H 6.830352 5.623630 6.644730 8.319406 9.355929 44 H 7.183434 8.308052 3.708363 4.557553 6.825344 45 H 7.949688 6.655116 7.500126 9.294508 11.201770 46 H 5.631602 5.100275 4.219200 5.944300 9.440551 47 H 9.706778 8.492867 8.836111 10.724631 13.291470 48 H 7.932169 7.349038 6.309517 8.009290 11.863954 41 42 43 44 45 41 H 0.000000 42 H 6.041871 0.000000 43 H 10.463814 7.606618 0.000000 44 H 5.539635 4.166563 9.360719 0.000000 45 H 11.637216 9.364731 2.295289 10.334981 0.000000 46 H 8.426101 7.827842 4.765956 7.323182 4.294920 47 H 13.175584 11.237104 4.714678 11.497296 2.454836 48 H 10.460059 10.014718 6.315956 8.904557 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294544071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873375045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3368 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000492 -0.000003466 -0.000002336 2 9 0.000000345 -0.000002250 -0.000000362 3 9 -0.000000356 0.000002021 0.000000465 4 8 -0.000000322 0.000001576 0.000000555 5 7 0.000000188 -0.000000899 0.000003204 6 7 -0.000000030 -0.000000417 -0.000001539 7 7 -0.000000125 0.000000601 0.000004160 8 7 0.000000290 -0.000000772 0.000005588 9 7 -0.000000430 0.000001918 -0.000000539 10 6 0.000000012 0.000000148 0.000000266 11 6 0.000000054 -0.000000349 -0.000001774 12 6 0.000000331 -0.000001315 0.000001505 13 6 -0.000000082 0.000000686 0.000000074 14 6 -0.000000255 0.000001112 -0.000003121 15 6 0.000000245 -0.000001231 -0.000001850 16 6 0.000000128 -0.000000584 0.000000092 17 6 -0.000000418 0.000002408 0.000000585 18 6 0.000000187 -0.000001482 -0.000001821 19 6 -0.000000071 -0.000000164 -0.000000046 20 6 -0.000000510 0.000002852 0.000000715 21 6 0.000000431 -0.000001648 0.000004227 22 6 0.000000564 -0.000003294 -0.000002130 23 6 -0.000000185 0.000001577 0.000000377 24 6 0.000000135 -0.000000831 -0.000001540 25 6 0.000000044 0.000000621 0.000005614 26 6 0.000000294 -0.000001733 -0.000002064 27 6 -0.000000191 0.000000906 -0.000000873 28 6 0.000000054 -0.000001086 -0.000001757 29 6 -0.000000242 0.000001548 -0.000000490 30 6 -0.000000102 0.000000657 -0.000001093 31 6 -0.000000171 0.000001342 -0.000000778 32 1 0.000000231 -0.000001412 -0.000002149 33 1 0.000000316 -0.000001508 0.000001640 34 1 0.000000443 -0.000002567 0.000001080 35 1 -0.000000440 0.000002174 -0.000002692 36 1 -0.000000372 0.000001730 -0.000003040 37 1 -0.000000209 0.000000700 -0.000004442 38 1 -0.000000292 0.000001861 0.000001883 39 1 -0.000000521 0.000003413 0.000000813 40 1 0.000000215 -0.000001170 -0.000000180 41 1 -0.000000717 0.000004226 0.000000959 42 1 0.000000528 -0.000002840 0.000003754 43 1 0.000000729 -0.000004356 -0.000002311 44 1 -0.000000162 0.000001638 0.000006557 45 1 0.000000470 -0.000003050 -0.000002578 46 1 -0.000000298 0.000001616 -0.000000462 47 1 0.000000283 -0.000001808 -0.000002128 48 1 -0.000000507 0.000002903 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000040 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= 4.55D-12 DEPred=-1.94D-11 R=-2.34D-01 Trust test=-2.34D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00176 0.00308 0.00365 0.00516 0.00622 Eigenvalues --- 0.00801 0.00934 0.01218 0.01495 0.01609 Eigenvalues --- 0.01756 0.01872 0.01970 0.02099 0.02102 Eigenvalues --- 0.02148 0.02159 0.02175 0.02197 0.02207 Eigenvalues --- 0.02211 0.02219 0.02232 0.02252 0.02272 Eigenvalues --- 0.02277 0.02288 0.02291 0.02321 0.02485 Eigenvalues --- 0.02524 0.02707 0.03214 0.03959 0.04053 Eigenvalues --- 0.04978 0.05279 0.05412 0.05583 0.05613 Eigenvalues --- 0.05706 0.06041 0.06533 0.06782 0.07072 Eigenvalues --- 0.07744 0.08339 0.08622 0.09312 0.12269 Eigenvalues --- 0.14685 0.15372 0.15519 0.15903 0.15990 Eigenvalues --- 0.15997 0.16001 0.16006 0.16011 0.16017 Eigenvalues --- 0.16056 0.16106 0.16157 0.16440 0.17195 Eigenvalues --- 0.17698 0.19589 0.21415 0.21994 0.22183 Eigenvalues --- 0.22856 0.23073 0.23262 0.24008 0.24134 Eigenvalues --- 0.24378 0.24734 0.24830 0.25040 0.25301 Eigenvalues --- 0.25713 0.25861 0.26478 0.26940 0.27307 Eigenvalues --- 0.28827 0.29626 0.30169 0.30926 0.32026 Eigenvalues --- 0.32544 0.32913 0.33941 0.34513 0.34531 Eigenvalues --- 0.34629 0.34671 0.34800 0.35010 0.35092 Eigenvalues --- 0.35439 0.35490 0.35546 0.35588 0.35659 Eigenvalues --- 0.35745 0.35821 0.36030 0.36075 0.36505 Eigenvalues --- 0.36529 0.40658 0.41494 0.42188 0.42620 Eigenvalues --- 0.43130 0.43500 0.44181 0.45826 0.46350 Eigenvalues --- 0.46621 0.46786 0.47617 0.47681 0.47886 Eigenvalues --- 0.47931 0.49188 0.49748 0.50232 0.52183 Eigenvalues --- 0.52462 0.53536 0.55289 0.56416 0.61277 Eigenvalues --- 0.64048 0.65669 1.28963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.92307114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55389 0.44611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61826 R44 2.04896 0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 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0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 0.00000 2.10750 A73 2.07772 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-0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 -0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.807696D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701322 2.596196 2 9 0 -3.549689 -0.999798 1.766535 3 9 0 -6.991860 -0.956874 -1.398974 4 8 0 -0.814832 0.236480 -1.265649 5 7 0 -2.119184 2.019129 0.700677 6 7 0 1.555771 -1.052689 0.249866 7 7 0 -1.848925 2.725766 -0.421592 8 7 0 -3.658769 3.572142 0.623493 9 7 0 8.633149 0.990321 -1.670476 10 6 0 -1.514148 -0.222368 -0.134587 11 6 0 -0.878717 -1.580855 0.288821 12 6 0 -1.367179 0.817519 1.004020 13 6 0 -2.998762 -0.433023 -0.467690 14 6 0 -0.818948 -2.561858 -0.886558 15 6 0 0.489499 -1.408401 0.897818 16 6 0 -3.943044 -0.806080 0.487345 17 6 0 -3.470912 -0.247504 -1.767019 18 6 0 2.659023 -0.984271 1.074837 19 6 0 -5.286138 -0.988397 0.208167 20 6 0 -4.810070 -0.419811 -2.100275 21 6 0 -3.203788 2.529754 1.300511 22 6 0 2.417584 -1.300383 2.383235 23 6 0 -5.695397 -0.787355 -1.100647 24 6 0 3.954072 -0.573985 0.498436 25 6 0 -2.799266 3.644585 -0.421980 26 6 0 5.152264 -0.726604 1.207331 27 6 0 3.990499 -0.016991 -0.785781 28 6 0 6.357693 -0.323904 0.655569 29 6 0 5.190531 0.387211 -1.349113 30 6 0 6.379748 0.236126 -0.627246 31 6 0 7.625946 0.652945 -1.204317 32 1 0 -1.530208 -1.997638 1.061678 33 1 0 -0.313028 1.081607 1.107512 34 1 0 -1.735197 0.429382 1.952610 35 1 0 -0.160320 -2.178870 -1.666821 36 1 0 -1.815101 -2.714646 -1.308495 37 1 0 -0.436395 -3.527074 -0.546691 38 1 0 -1.012707 1.183287 -1.366104 39 1 0 -2.758104 0.033307 -2.532453 40 1 0 -5.983042 -1.274850 0.985307 41 1 0 -5.163973 -0.273362 -3.113410 42 1 0 -3.613142 2.120635 2.212734 43 1 0 3.102500 -1.307206 3.218097 44 1 0 -2.866893 4.390555 -1.200596 45 1 0 5.152780 -1.174257 2.194868 46 1 0 3.064210 0.097172 -1.336092 47 1 0 7.280704 -0.446863 1.210463 48 1 0 5.210186 0.820133 -2.342788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599896 4.266376 6.292658 0.000000 5 N 5.073734 3.506611 6.083428 2.957298 0.000000 6 N 2.560114 5.326237 8.705737 3.094915 4.810882 7 N 5.960642 4.643310 6.400539 2.824593 1.353463 8 N 7.159233 4.713924 5.975940 4.773204 2.188179 9 N 9.348038 12.813866 15.748212 9.486649 11.058638 10 C 3.851066 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107307 6.372482 2.392313 3.829917 12 C 3.663062 2.940650 6.368665 2.407092 1.449619 13 C 5.014797 2.369919 4.133587 2.419611 2.855134 14 C 3.920871 4.115322 6.398702 2.823901 5.019498 15 C 1.745048 4.151706 7.838996 3.014548 4.311850 16 C 5.234240 1.352251 3.588345 3.734384 3.369538 17 C 6.251302 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247143 9.962934 4.363001 5.656118 19 C 6.542569 2.333216 2.343797 4.864672 4.395154 20 C 7.400016 4.108183 2.353820 4.133914 4.586352 21 C 5.942866 3.576950 5.813199 4.189438 1.340487 22 C 1.715562 6.006581 10.146958 5.111244 5.867915 23 C 7.497681 3.587469 1.341101 4.989526 4.889828 24 C 3.981616 7.622062 11.115764 5.148913 6.606784 25 C 7.097826 5.188741 6.301253 4.032981 2.089253 26 C 4.705642 8.724181 12.422786 6.530651 7.789076 27 C 4.968935 8.020889 11.039547 4.835879 6.609354 28 C 6.079628 9.992362 13.521553 7.446492 8.794845 29 C 6.287197 9.382031 12.256415 6.007835 7.765097 30 C 6.759445 10.288412 13.446885 7.222849 8.784892 31 C 8.190482 11.681282 14.707470 8.451269 10.023125 32 H 2.775281 2.360257 6.080102 3.304466 4.075737 33 H 3.334531 3.904169 7.419211 2.568646 2.075250 34 H 3.346042 2.317231 6.386496 3.352831 2.059631 35 H 4.387963 4.966484 6.945139 2.534411 5.202440 36 H 4.787585 3.924959 5.467795 3.116330 5.151491 37 H 3.827544 4.629335 7.092704 3.850254 5.928582 38 H 5.212923 4.584274 6.350720 0.972466 2.488877 39 H 6.458439 4.491683 4.493320 2.328600 3.847705 40 H 6.948984 2.570443 2.608375 5.836207 5.085343 41 H 8.352834 5.191097 2.597624 4.752808 5.391986 42 H 5.822938 3.152812 5.825052 4.845588 2.128035 43 H 2.452448 6.815655 11.105683 6.150808 6.683404 44 H 8.043881 6.190799 6.756457 4.633737 3.130106 45 H 4.439306 8.714750 12.667092 7.041147 8.081570 46 H 4.898183 7.387374 10.111355 3.882182 5.891512 47 H 6.780267 10.858746 14.518105 8.493280 9.731336 48 H 7.108245 9.845511 12.366829 6.148311 8.026203 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979977 2.254793 0.000000 9 N 7.612548 10.697913 12.767902 0.000000 10 C 3.203379 2.980930 4.424069 10.334273 0.000000 11 C 2.491427 4.471350 5.864646 10.046162 1.558375 12 C 3.551065 2.430197 3.603350 10.353229 1.548997 13 C 4.652165 3.361875 4.203289 11.780235 1.536037 14 C 3.034525 5.407033 6.926094 10.127914 2.553815 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509462 4.205406 4.389553 12.885801 2.574306 17 C 5.475737 3.644359 4.509937 12.167572 2.548410 18 C 1.379284 6.027045 7.802506 6.864833 4.411186 19 C 6.842338 5.099612 4.859974 14.184188 3.864219 20 C 6.815250 4.634761 4.967907 13.523806 3.842657 21 C 6.049062 2.199935 1.323606 12.300800 3.533917 22 C 2.314160 6.502309 7.985002 7.766153 4.791666 23 C 7.380632 5.253426 5.111333 14.449639 4.328432 24 C 2.458210 6.738664 8.669565 5.389340 5.515958 25 C 6.440660 1.321884 1.355362 11.802710 4.085028 26 C 3.736019 7.974265 9.821120 4.831787 6.818802 27 C 2.841326 6.461750 8.566167 4.832345 5.546834 28 C 4.873826 8.820961 10.747545 3.509326 7.912051 29 C 4.223923 7.475498 9.609634 3.509791 6.841007 30 C 5.069628 8.599515 10.652003 2.595179 7.922533 31 C 6.470770 9.730490 11.798618 1.159993 9.244015 32 H 3.327947 4.961070 5.978731 10.940127 2.140769 33 H 2.963643 2.720368 4.198931 9.368011 2.164683 34 H 3.990782 3.305019 3.917093 10.997454 2.197734 35 H 2.808370 5.334551 7.110472 9.347132 2.829927 36 H 4.068583 5.512333 6.830475 11.091606 2.771296 37 H 3.275028 6.411623 7.883647 10.194428 3.500352 38 H 3.769354 1.992637 4.082495 9.652586 1.934928 39 H 5.246923 3.540011 4.826442 11.463836 2.713404 40 H 7.577858 5.922434 5.387624 15.027216 4.725769 41 H 7.554729 5.218256 5.569379 13.929807 4.711392 42 H 6.374990 3.227743 2.152822 12.896843 3.924966 43 H 3.356717 7.350429 8.732397 7.730773 5.807823 44 H 7.161891 2.101101 2.150388 12.001388 4.923957 45 H 4.091000 8.430890 10.131185 5.633760 7.126035 46 H 2.472414 5.646655 7.817533 5.650010 4.744163 47 H 5.836492 9.802005 11.669147 3.492050 8.899943 48 H 4.856343 7.559992 9.748371 3.492513 7.153994 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838012 4.492072 17 C 3.567041 3.638492 1.394848 3.628272 4.912626 18 C 3.672783 4.411550 5.890144 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861069 5.831810 20 C 4.744612 4.798034 2.438513 4.689406 6.168573 21 C 4.829760 2.528396 3.456389 6.032847 5.414018 22 C 3.915461 4.551063 6.181981 4.770535 2.436318 23 C 5.075497 5.073334 2.792495 5.193693 6.529357 24 C 4.941010 5.523370 7.021052 5.352716 3.585948 25 C 5.612394 3.475148 4.082742 6.531265 6.171751 26 C 6.160044 6.702895 8.326531 6.588468 4.722502 27 C 5.225868 5.710036 7.008853 5.442177 4.126443 28 C 7.353915 7.816516 9.424270 7.674033 5.972481 29 C 6.587251 6.980399 8.277331 6.710053 5.511136 30 C 7.538296 7.938131 9.403704 7.727689 6.302803 31 C 8.919003 9.261757 10.705436 9.041690 7.719909 32 H 1.093370 2.820464 2.635078 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184149 2.624530 34 H 2.746417 1.088995 2.863249 4.224677 3.072345 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780690 3.754839 39 H 3.754624 3.880246 2.130405 3.633755 4.938847 40 H 5.160704 5.067993 3.424296 5.641643 6.474510 41 H 5.625668 5.706041 3.422494 5.392154 7.024244 42 H 4.987940 2.864166 3.752773 6.272070 5.569089 43 H 4.950316 5.421681 7.181547 5.813785 3.495957 44 H 6.467529 4.458257 4.880722 7.254566 7.021153 45 H 6.338555 6.920633 8.607338 6.861643 4.845962 46 H 4.582880 5.062829 6.147752 4.727731 3.726425 47 H 8.289241 8.742263 10.415556 8.629894 6.866060 48 H 7.054420 7.379896 8.513120 7.064625 6.144329 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796696 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512198 4.146596 6.838996 4.231641 4.779688 22 C 6.655549 7.280629 1.367524 8.010967 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900534 7.769767 1.475712 9.254053 9.142607 25 C 4.684392 4.172361 7.311614 5.295861 4.835217 26 C 9.124107 9.134302 2.510020 10.489381 10.501547 27 C 8.073699 7.529184 2.484021 9.380169 8.907310 28 C 10.313389 10.123056 3.780480 11.671356 11.503166 29 C 9.392482 8.694717 3.763646 10.680731 10.061190 30 C 10.434967 9.928166 4.269690 11.759689 11.305401 31 C 11.782699 11.147543 5.704853 13.092404 12.514314 32 H 2.751626 3.851082 4.310075 3.981716 4.821305 33 H 4.138235 4.472326 3.619669 5.461279 5.724295 34 H 2.923689 4.160111 4.698731 4.202661 5.157698 35 H 4.564425 3.834088 4.110043 5.586306 4.990225 36 H 3.375767 3.006451 5.356515 4.162727 3.855259 37 H 4.557371 4.631747 4.321668 5.525822 5.585494 38 H 3.997465 2.872397 4.913055 5.045469 4.186752 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413424 4.633222 7.090508 4.059961 5.146703 43 H 7.572835 8.317698 2.212356 8.917992 9.575036 44 H 5.568865 4.711397 8.037543 6.063868 5.265452 45 H 9.262030 9.535380 2.740325 10.627913 10.875468 46 H 7.296738 6.558378 2.673252 8.561046 7.928148 47 H 11.252753 11.158064 4.654797 12.618375 12.535890 48 H 9.717810 8.765433 4.630817 10.952213 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887820 0.000000 23 C 4.793421 8.844269 0.000000 24 C 7.842926 2.537895 9.783397 0.000000 25 C 2.091282 7.716053 5.337626 8.015678 0.000000 26 C 8.968621 3.031574 11.090636 1.400531 9.218936 27 C 7.911782 3.763484 9.721583 1.400280 7.722719 28 C 9.999062 4.411666 12.189179 2.421699 10.037925 29 C 9.059558 4.946476 10.951930 2.422017 8.677956 30 C 10.040973 5.207935 12.127685 2.794162 9.793570 31 C 11.272964 6.619142 13.399380 4.229348 10.874144 32 H 4.832722 4.221107 4.846569 5.693976 5.970464 33 H 3.238962 3.841560 6.110556 4.617370 3.884532 34 H 2.644534 4.519194 5.146456 5.957278 4.136237 35 H 6.343413 4.880602 5.735324 4.918559 6.513547 36 H 6.019891 5.791773 4.337551 6.413329 6.495714 37 H 6.910557 4.657018 5.955673 5.393443 7.551915 38 H 3.704679 5.656241 5.087384 5.588687 3.184517 39 H 4.595921 7.261575 3.369160 7.389751 4.182956 40 H 4.722142 8.516183 2.161388 9.973691 6.026420 41 H 5.584128 9.420610 2.144251 9.811961 5.309044 42 H 1.080325 6.935567 4.875519 8.213558 3.150641 43 H 7.626839 1.079885 9.814520 2.942676 8.520636 44 H 3.135540 8.553146 5.900947 8.605750 1.080410 45 H 9.184324 2.744573 11.344296 2.162199 9.659408 46 H 7.221975 4.025503 8.807300 2.146580 6.913761 47 H 10.899217 5.074822 13.184702 3.404353 11.000483 48 H 9.326917 5.884768 11.093181 3.404988 8.707373 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803836 6.149331 8.073741 7.527799 8.391041 33 H 5.757517 4.828231 6.832147 6.066824 6.965448 34 H 7.023451 6.362518 8.230713 7.672605 8.517355 35 H 6.212357 4.762274 7.163721 5.942838 7.048788 36 H 7.669802 6.423049 8.738865 7.661726 8.736515 37 H 6.492483 5.654665 7.606928 6.901290 7.786396 38 H 6.948175 5.177790 7.789839 6.254134 7.489420 39 H 8.782789 6.971158 9.663791 8.044026 9.336557 40 H 11.151005 10.207374 12.381712 11.535194 12.558740 41 H 11.193703 9.449230 12.122564 10.524489 11.819395 42 H 9.270920 8.448425 10.383549 9.653817 10.558158 43 H 2.929472 4.299330 4.257900 5.300031 5.282886 44 H 9.812762 8.162251 10.524470 8.998383 10.153244 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279831 3.311402 0.000000 34 H 9.881659 2.593494 1.778245 0.000000 35 H 8.298134 3.058454 4.283801 4.731120 0.000000 36 H 10.024215 2.492585 4.743928 4.530574 1.775881 37 H 9.105293 2.474359 4.898117 4.856639 1.774419 38 H 8.656430 4.034876 2.572678 3.479114 3.481536 39 H 10.486964 4.306999 4.508512 4.617251 3.520160 40 H 13.918168 4.511761 6.141408 4.678063 6.461820 41 H 12.964749 5.797304 6.571438 6.157509 5.546181 42 H 11.838389 4.756440 3.632059 2.540606 6.742304 43 H 6.622801 5.156436 4.671919 5.293440 5.938705 44 H 11.138645 6.907505 4.774801 5.187903 7.120410 45 H 4.583631 6.828206 6.012181 7.076339 6.644615 46 H 4.597357 5.589831 4.283229 5.827541 3.960725 47 H 2.675805 8.947582 7.746714 9.088733 8.163789 48 H 2.675812 8.059971 6.517578 8.175664 6.188157 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152550 4.691471 2.393582 0.000000 40 H 4.970540 6.179388 6.022940 4.948347 0.000000 41 H 4.520236 6.286867 4.733700 2.493945 4.298062 42 H 6.245954 7.042923 4.522053 5.254030 4.318833 43 H 6.830353 5.623631 6.644727 8.319404 9.355933 44 H 7.183438 8.308054 3.708364 4.557553 6.825348 45 H 7.949698 6.655130 7.500118 9.294507 11.201771 46 H 5.631585 5.100250 4.219218 5.944300 9.440557 47 H 9.706784 8.492874 8.836106 10.724629 13.291472 48 H 7.932154 7.349016 6.309532 8.009289 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041863 0.000000 43 H 10.463814 7.606622 0.000000 44 H 5.539635 4.166563 9.360714 0.000000 45 H 11.637217 9.364722 2.295282 10.334962 0.000000 46 H 8.426099 7.827873 4.765961 7.323214 4.294920 47 H 13.175583 11.237103 4.714676 11.497284 2.454835 48 H 10.460056 10.014749 6.315960 8.904589 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291637958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870468990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000583 -0.000003485 -0.000002333 2 9 0.000000378 -0.000002262 -0.000000395 3 9 -0.000000332 0.000002009 0.000000470 4 8 -0.000000205 0.000001710 0.000000664 5 7 0.000000221 -0.000000933 0.000003143 6 7 0.000000187 -0.000000323 -0.000001687 7 7 -0.000000074 0.000000531 0.000004135 8 7 0.000000293 -0.000000731 0.000005685 9 7 -0.000000275 0.000001968 -0.000000586 10 6 -0.000000072 0.000000200 0.000000131 11 6 0.000000000 -0.000000358 -0.000001817 12 6 0.000000284 -0.000001301 0.000001518 13 6 -0.000000157 0.000000673 0.000000244 14 6 -0.000000268 0.000001140 -0.000003083 15 6 0.000000015 -0.000001297 -0.000001706 16 6 0.000000078 -0.000000566 -0.000000022 17 6 -0.000000382 0.000002394 0.000000603 18 6 0.000000315 -0.000001566 -0.000001672 19 6 0.000000080 -0.000000156 0.000000059 20 6 -0.000000499 0.000002868 0.000000669 21 6 0.000000418 -0.000001660 0.000004258 22 6 0.000000507 -0.000003222 -0.000002245 23 6 -0.000000297 0.000001585 0.000000349 24 6 0.000000043 -0.000000813 -0.000001576 25 6 0.000000032 0.000000579 0.000005531 26 6 0.000000254 -0.000001776 -0.000002052 27 6 -0.000000144 0.000000905 -0.000000809 28 6 0.000000164 -0.000001046 -0.000001880 29 6 -0.000000231 0.000001601 -0.000000483 30 6 -0.000000017 0.000000659 -0.000001079 31 6 -0.000000506 0.000001241 -0.000000662 32 1 0.000000195 -0.000001391 -0.000002154 33 1 0.000000308 -0.000001481 0.000001619 34 1 0.000000460 -0.000002577 0.000001087 35 1 -0.000000426 0.000002177 -0.000002726 36 1 -0.000000357 0.000001740 -0.000003034 37 1 -0.000000206 0.000000701 -0.000004432 38 1 -0.000000279 0.000001771 0.000001927 39 1 -0.000000595 0.000003360 0.000000792 40 1 0.000000191 -0.000001159 -0.000000191 41 1 -0.000000712 0.000004213 0.000000941 42 1 0.000000566 -0.000002837 0.000003753 43 1 0.000000691 -0.000004353 -0.000002335 44 1 -0.000000160 0.000001624 0.000006564 45 1 0.000000487 -0.000003106 -0.000002609 46 1 -0.000000298 0.000001669 -0.000000452 47 1 0.000000264 -0.000001861 -0.000002149 48 1 -0.000000522 0.000002943 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000051 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= -9.55D-12 DEPred=-8.81D-12 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00143 0.00312 0.00388 0.00502 0.00629 Eigenvalues --- 0.00801 0.00952 0.01197 0.01501 0.01611 Eigenvalues --- 0.01751 0.01877 0.01970 0.02101 0.02104 Eigenvalues --- 0.02148 0.02159 0.02178 0.02197 0.02207 Eigenvalues --- 0.02213 0.02220 0.02232 0.02251 0.02271 Eigenvalues --- 0.02277 0.02288 0.02294 0.02320 0.02483 Eigenvalues --- 0.02525 0.02708 0.03192 0.03956 0.04100 Eigenvalues --- 0.04976 0.05267 0.05413 0.05591 0.05614 Eigenvalues --- 0.05709 0.06068 0.06553 0.06766 0.07022 Eigenvalues --- 0.07745 0.08411 0.08554 0.09320 0.12266 Eigenvalues --- 0.14793 0.15254 0.15463 0.15924 0.15989 Eigenvalues --- 0.15996 0.16001 0.16006 0.16011 0.16014 Eigenvalues --- 0.16044 0.16108 0.16162 0.16436 0.17207 Eigenvalues --- 0.17617 0.19497 0.21538 0.21988 0.22249 Eigenvalues --- 0.22861 0.23196 0.23313 0.24033 0.24087 Eigenvalues --- 0.24385 0.24745 0.24837 0.25056 0.25306 Eigenvalues --- 0.25721 0.25881 0.26463 0.26907 0.27428 Eigenvalues --- 0.28811 0.29703 0.30184 0.31086 0.32026 Eigenvalues --- 0.32655 0.32998 0.33974 0.34512 0.34530 Eigenvalues --- 0.34614 0.34639 0.34695 0.35004 0.35086 Eigenvalues --- 0.35452 0.35491 0.35546 0.35591 0.35659 Eigenvalues --- 0.35746 0.35814 0.36028 0.36073 0.36473 Eigenvalues --- 0.36606 0.40590 0.41524 0.42169 0.42634 Eigenvalues --- 0.43032 0.43494 0.44198 0.45897 0.46298 Eigenvalues --- 0.46626 0.46803 0.47561 0.47682 0.47859 Eigenvalues --- 0.47999 0.49153 0.49898 0.50314 0.52111 Eigenvalues --- 0.52445 0.53537 0.55311 0.56417 0.61267 Eigenvalues --- 0.63860 0.65557 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.03212526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43538 0.56462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 0.00000 0.00000 -0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26771 0.00000 -0.00000 0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 0.00000 1.96071 A17 1.85604 0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 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3.14000 D116 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.243256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701334 2.596192 2 9 0 -3.549684 -0.999789 1.766539 3 9 0 -6.991866 -0.956866 -1.398958 4 8 0 -0.814834 0.236469 -1.265658 5 7 0 -2.119176 2.019127 0.700666 6 7 0 1.555769 -1.052692 0.249865 7 7 0 -1.848924 2.725757 -0.421610 8 7 0 -3.658753 3.572148 0.623490 9 7 0 8.633144 0.990343 -1.670462 10 6 0 -1.514147 -0.222373 -0.134593 11 6 0 -0.878718 -1.580860 0.288817 12 6 0 -1.367172 0.817517 1.004011 13 6 0 -2.998763 -0.433025 -0.467690 14 6 0 -0.818950 -2.561865 -0.886560 15 6 0 0.489497 -1.408407 0.897815 16 6 0 -3.943043 -0.806075 0.487349 17 6 0 -3.470917 -0.247510 -1.767019 18 6 0 2.659021 -0.984277 1.074837 19 6 0 -5.286139 -0.988389 0.208177 20 6 0 -4.810077 -0.419814 -2.100269 21 6 0 -3.203771 2.529762 1.300508 22 6 0 2.417582 -1.300393 2.383233 23 6 0 -5.695401 -0.787350 -1.100637 24 6 0 3.954070 -0.573986 0.498439 25 6 0 -2.799261 3.644581 -0.421993 26 6 0 5.152263 -0.726614 1.207330 27 6 0 3.990494 -0.016976 -0.785772 28 6 0 6.357691 -0.323909 0.655570 29 6 0 5.190526 0.387232 -1.349101 30 6 0 6.379744 0.236137 -0.627238 31 6 0 7.625942 0.652962 -1.204305 32 1 0 -1.530211 -1.997642 1.061674 33 1 0 -0.313019 1.081603 1.107498 34 1 0 -1.735187 0.429384 1.952603 35 1 0 -0.160321 -2.178878 -1.666823 36 1 0 -1.815102 -2.714652 -1.308498 37 1 0 -0.436398 -3.527081 -0.546692 38 1 0 -1.012710 1.183276 -1.366118 39 1 0 -2.758111 0.033295 -2.532456 40 1 0 -5.983041 -1.274836 0.985321 41 1 0 -5.163983 -0.273367 -3.113403 42 1 0 -3.613117 2.120649 2.212738 43 1 0 3.102498 -1.307217 3.218096 44 1 0 -2.866892 4.390546 -1.200613 45 1 0 5.152779 -1.174280 2.194860 46 1 0 3.064204 0.097194 -1.336081 47 1 0 7.280703 -0.446875 1.210462 48 1 0 5.210179 0.820165 -2.342771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073739 3.506608 6.083426 2.957297 0.000000 6 N 2.560114 5.326232 8.705738 3.094916 4.810875 7 N 5.960650 4.643304 6.400529 2.824591 1.353463 8 N 7.159235 4.713923 5.975943 4.773207 2.188179 9 N 9.348037 12.813855 15.748215 9.486647 11.058617 10 C 3.851068 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107308 6.372483 2.392313 3.829917 12 C 3.663066 2.940649 6.368664 2.407092 1.449619 13 C 5.014797 2.369919 4.133587 2.419612 2.855133 14 C 3.920868 4.115328 6.398708 2.823899 5.019498 15 C 1.745048 4.151702 7.838996 3.014550 4.311848 16 C 5.234237 1.352251 3.588345 3.734384 3.369535 17 C 6.251303 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247136 9.962933 4.363004 5.656112 19 C 6.542565 2.333216 2.343797 4.864672 4.395151 20 C 7.400015 4.108183 2.353820 4.133915 4.586351 21 C 5.942866 3.576950 5.813206 4.189442 1.340487 22 C 1.715562 6.006574 10.146955 5.111248 5.867914 23 C 7.497678 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622054 11.115765 5.148914 6.606772 25 C 7.097833 5.188736 6.301247 4.032982 2.089253 26 C 4.705642 8.724174 12.422786 6.530653 7.789071 27 C 4.968934 8.020879 11.039549 4.835876 6.609333 28 C 6.079628 9.992354 13.521553 7.446493 8.794835 29 C 6.287197 9.382021 12.256417 6.007831 7.765074 30 C 6.759445 10.288402 13.446887 7.222847 8.784874 31 C 8.190482 11.681272 14.707472 8.451267 10.023105 32 H 2.775281 2.360258 6.080099 3.304466 4.075739 33 H 3.334539 3.904168 7.419210 2.568645 2.075251 34 H 3.346042 2.317230 6.386496 3.352831 2.059631 35 H 4.387961 4.966489 6.945148 2.534408 5.202439 36 H 4.787583 3.924969 5.467804 3.116326 5.151492 37 H 3.827540 4.629341 7.092710 3.850252 5.928581 38 H 5.212932 4.584272 6.350716 0.972466 2.488877 39 H 6.458441 4.491683 4.493320 2.328601 3.847706 40 H 6.948978 2.570443 2.608375 5.836207 5.085340 41 H 8.352833 5.191097 2.597624 4.752809 5.391985 42 H 5.822935 3.152817 5.825066 4.845593 2.128035 43 H 2.452448 6.815647 11.105679 6.150813 6.683404 44 H 8.043889 6.190793 6.756446 4.633738 3.130106 45 H 4.439306 8.714744 12.667091 7.041150 8.081571 46 H 4.898182 7.387364 10.111358 3.882176 5.891485 47 H 6.780267 10.858739 14.518105 8.493282 9.731329 48 H 7.108244 9.845500 12.366832 6.148305 8.026174 6 7 8 9 10 6 N 0.000000 7 N 5.130253 0.000000 8 N 6.979970 2.254793 0.000000 9 N 7.612548 10.697899 12.767876 0.000000 10 C 3.203377 2.980927 4.424072 10.334268 0.000000 11 C 2.491427 4.471349 5.864648 10.046162 1.558375 12 C 3.551056 2.430197 3.603350 10.353211 1.548997 13 C 4.652164 3.361868 4.203293 11.780232 1.536037 14 C 3.034527 5.407029 6.926098 10.127920 2.553815 15 C 1.297424 4.929545 6.487616 8.869556 2.546985 16 C 5.509460 4.205399 4.389555 12.885796 2.574306 17 C 5.475738 3.644352 4.509944 12.167575 2.548410 18 C 1.379284 6.027045 7.802499 6.864833 4.411185 19 C 6.842337 5.099603 4.859976 14.184184 3.864219 20 C 6.815252 4.634753 4.967913 13.523810 3.842657 21 C 6.049053 2.199935 1.323606 12.300773 3.533920 22 C 2.314160 6.502315 7.984998 7.766152 4.791666 23 C 7.380632 5.253416 5.111337 14.449640 4.328432 24 C 2.458210 6.738659 8.669552 5.389340 5.515955 25 C 6.440656 1.321884 1.355362 11.802691 4.085028 26 C 3.736018 7.974267 9.821111 4.831787 6.818800 27 C 2.841327 6.461734 8.566143 4.832345 5.546828 28 C 4.873826 8.820959 10.747532 3.509326 7.912048 29 C 4.223924 7.475480 9.609607 3.509791 6.841001 30 C 5.069628 8.599504 10.651981 2.595179 7.922528 31 C 6.470770 9.730477 11.798594 1.159993 9.244010 32 H 3.327948 4.961069 5.978734 10.940128 2.140769 33 H 2.963633 2.720371 4.198930 9.367989 2.164683 34 H 3.990772 3.305019 3.917093 10.997434 2.197734 35 H 2.808372 5.334546 7.110475 9.347138 2.829927 36 H 4.068584 5.512328 6.830481 11.091612 2.771296 37 H 3.275032 6.411619 7.883651 10.194438 3.500352 38 H 3.769355 1.992635 4.082498 9.652582 1.934927 39 H 5.246927 3.540006 4.826451 11.463841 2.713404 40 H 7.577856 5.922425 5.387624 15.027211 4.725769 41 H 7.554733 5.218248 5.569387 13.929815 4.711392 42 H 6.374979 3.227743 2.152822 12.896811 3.924971 43 H 3.356717 7.350436 8.732393 7.730771 5.807824 44 H 7.161889 2.101101 2.150388 12.001373 4.923956 45 H 4.090999 8.430899 10.131184 5.633760 7.126036 46 H 2.472416 5.646630 7.817504 5.650010 4.744154 47 H 5.836491 9.802007 11.669137 3.492050 8.899941 48 H 4.856344 7.559966 9.748337 3.492513 7.153986 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838018 4.492070 17 C 3.567041 3.638493 1.394848 3.628274 4.912627 18 C 3.672783 4.411542 5.890143 4.293267 2.217670 19 C 4.447795 4.387818 2.448942 4.861075 5.831808 20 C 4.744612 4.798034 2.438513 4.689410 6.168574 21 C 4.829762 2.528396 3.456395 6.032852 5.414016 22 C 3.915461 4.551061 6.181980 4.770534 2.436318 23 C 5.075498 5.073333 2.792495 5.193699 6.529356 24 C 4.941010 5.523359 7.021051 5.352719 3.585948 25 C 5.612394 3.475148 4.082740 6.531265 6.171751 26 C 6.160043 6.702888 8.326530 6.588467 4.722502 27 C 5.225869 5.710016 7.008850 5.442184 4.126443 28 C 7.353914 7.816506 9.424269 7.674033 5.972480 29 C 6.587252 6.980378 8.277328 6.710061 5.511137 30 C 7.538296 7.938115 9.403702 7.727694 6.302803 31 C 8.919003 9.261740 10.705433 9.041696 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184147 2.624529 34 H 2.746416 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191447 3.541564 1.090542 2.755587 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424238 2.713670 3.780687 3.754842 39 H 3.754624 3.880246 2.130405 3.633755 4.938848 40 H 5.160705 5.067992 3.424296 5.641650 6.474507 41 H 5.625668 5.706041 3.422494 5.392157 7.024245 42 H 4.987944 2.864166 3.752784 6.272078 5.569085 43 H 4.950316 5.421680 7.181546 5.813785 3.495957 44 H 6.467529 4.458257 4.880718 7.254565 7.021154 45 H 6.338554 6.920631 8.607338 6.861639 4.845961 46 H 4.582881 5.062804 6.147748 4.727743 3.726425 47 H 8.289240 8.742256 10.415555 8.629893 6.866059 48 H 7.054421 7.379872 8.513116 7.064636 6.144329 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512202 4.146604 6.838985 4.231646 4.779697 22 C 6.655545 7.280630 1.367524 8.010963 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769769 1.475712 9.254050 9.142610 25 C 4.684387 4.172360 7.311611 5.295855 4.835214 26 C 9.124104 9.134304 2.510019 10.489378 10.501549 27 C 8.073694 7.529186 2.484021 9.380165 8.907313 28 C 10.313385 10.123058 3.780480 11.671353 11.503168 29 C 9.392476 8.694719 3.763646 10.680728 10.061194 30 C 10.434962 9.928168 4.269689 11.759685 11.305404 31 C 11.782694 11.147545 5.704852 13.092401 12.514318 32 H 2.751625 3.851078 4.310075 3.981714 4.821301 33 H 4.138235 4.472327 3.619661 5.461279 5.724294 34 H 2.923689 4.160112 4.698720 4.202661 5.157699 35 H 4.564431 3.834093 4.110044 5.586314 4.990232 36 H 3.375776 3.006452 5.356516 4.162737 3.855263 37 H 4.557376 4.631748 4.321670 5.525828 5.585497 38 H 3.997463 2.872395 4.913059 5.045466 4.186749 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647408 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413434 4.633235 7.090494 4.059973 5.146717 43 H 7.572830 8.317699 2.212356 8.917986 9.575036 44 H 5.568859 4.711393 8.037543 6.063859 5.265445 45 H 9.262027 9.535382 2.740325 10.627910 10.875470 46 H 7.296733 6.558379 2.673252 8.561043 7.928151 47 H 11.252750 11.158067 4.654797 12.618372 12.535893 48 H 9.717804 8.765435 4.630817 10.952210 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793428 8.844267 0.000000 24 C 7.842910 2.537895 9.783397 0.000000 25 C 2.091282 7.716055 5.337621 8.015670 0.000000 26 C 8.968610 3.031575 11.090636 1.400531 9.218935 27 C 7.911756 3.763483 9.721584 1.400280 7.722701 28 C 9.999047 4.411666 12.189179 2.421699 10.037919 29 C 9.059530 4.946475 10.951931 2.422017 8.677935 30 C 10.040950 5.207935 12.127686 2.794162 9.793556 31 C 11.272938 6.619141 13.399381 4.229347 10.874127 32 H 4.832725 4.221107 4.846567 5.693976 5.970464 33 H 3.238960 3.841560 6.110555 4.617356 3.884533 34 H 2.644533 4.519188 5.146456 5.957264 4.136237 35 H 6.343417 4.880602 5.735332 4.918561 6.513546 36 H 6.019900 5.791772 4.337559 6.413331 6.495714 37 H 6.910561 4.657017 5.955678 5.393447 7.551914 38 H 3.704681 5.656248 5.087381 5.588689 3.184518 39 H 4.595930 7.261578 3.369160 7.389755 4.182957 40 H 4.722145 8.516177 2.161388 9.973686 6.026413 41 H 5.584137 9.420611 2.144251 9.811965 5.309041 42 H 1.080325 6.935556 4.875533 8.213538 3.150641 43 H 7.626832 1.079885 9.814517 2.942675 8.520640 44 H 3.135540 8.553151 5.900938 8.605746 1.080410 45 H 9.184319 2.744575 11.344295 2.162199 9.659414 46 H 7.221946 4.025502 8.807301 2.146580 6.913735 47 H 10.899204 5.074823 13.184702 3.404353 11.000481 48 H 9.326884 5.884767 11.093182 3.404988 8.707344 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803835 6.149332 8.073741 7.527799 8.391041 33 H 5.757510 4.828206 6.832135 6.066798 6.965428 34 H 7.023441 6.362497 8.230700 7.672583 8.517337 35 H 6.212356 4.762283 7.163721 5.942847 7.048793 36 H 7.669801 6.423056 8.738865 7.661733 8.736519 37 H 6.492483 5.654677 7.606930 6.901302 7.786404 38 H 6.948180 5.177785 7.789842 6.254128 7.489418 39 H 8.782794 6.971162 9.663796 8.044031 9.336562 40 H 11.151001 10.207369 12.381707 11.535189 12.558735 41 H 11.193707 9.449236 12.122569 10.524496 11.819401 42 H 9.270903 8.448397 10.383528 9.653786 10.558131 43 H 2.929474 4.299328 4.257900 5.300029 5.282885 44 H 9.812765 8.162235 10.524468 8.998364 10.153233 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279810 3.311406 0.000000 34 H 9.881639 2.593497 1.778245 0.000000 35 H 8.298140 3.058454 4.283796 4.731118 0.000000 36 H 10.024220 2.492585 4.743927 4.530577 1.775881 37 H 9.105302 2.474359 4.898116 4.856640 1.774419 38 H 8.656426 4.034876 2.572679 3.479114 3.481533 39 H 10.486969 4.306996 4.508513 4.617252 3.520163 40 H 13.918163 4.511760 6.141407 4.678062 6.461829 41 H 12.964756 5.797300 6.571438 6.157509 5.546188 42 H 11.838359 4.756446 3.632055 2.540605 6.742310 43 H 6.622800 5.156436 4.671920 5.293434 5.938704 44 H 11.138631 6.907504 4.774803 5.187903 7.120408 45 H 4.583631 6.828205 6.012180 7.076334 6.644610 46 H 4.597357 5.589832 4.283197 5.827517 3.960740 47 H 2.675804 8.947581 7.746706 9.088722 8.163788 48 H 2.675812 8.059972 6.517548 8.175639 6.188170 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152547 4.691470 2.393580 0.000000 40 H 4.970552 6.179395 6.022937 4.948347 0.000000 41 H 4.520238 6.286869 4.733697 2.493945 4.298062 42 H 6.245967 7.042930 4.522057 5.254041 4.318844 43 H 6.830352 5.623629 6.644735 8.319408 9.355926 44 H 7.183435 8.308053 3.708364 4.557551 6.825338 45 H 7.949694 6.655124 7.500126 9.294511 11.201767 46 H 5.631596 5.100267 4.219207 5.944304 9.440552 47 H 9.706783 8.492873 8.836110 10.724634 13.291467 48 H 7.932165 7.349033 6.309521 8.009294 11.863954 41 42 43 44 45 41 H 0.000000 42 H 6.041877 0.000000 43 H 10.463815 7.606609 0.000000 44 H 5.539629 4.166563 9.360721 0.000000 45 H 11.637220 9.364711 2.295286 10.334972 0.000000 46 H 8.426106 7.827842 4.765958 7.323191 4.294920 47 H 13.175588 11.237084 4.714677 11.497286 2.454836 48 H 10.460064 10.014714 6.315958 8.904562 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295147740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873978801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2771 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000539 -0.000003457 -0.000002288 2 9 0.000000384 -0.000002287 -0.000000388 3 9 -0.000000343 0.000001985 0.000000446 4 8 -0.000000311 0.000001667 0.000000595 5 7 0.000000229 -0.000000857 0.000003310 6 7 0.000000002 -0.000000457 -0.000001599 7 7 0.000000080 0.000000690 0.000004222 8 7 0.000000211 -0.000000833 0.000005625 9 7 -0.000000400 0.000001879 -0.000000554 10 6 -0.000000012 0.000000165 0.000000157 11 6 0.000000049 -0.000000380 -0.000001747 12 6 0.000000247 -0.000001311 0.000001498 13 6 -0.000000103 0.000000657 0.000000260 14 6 -0.000000275 0.000001157 -0.000003071 15 6 0.000000211 -0.000001203 -0.000001882 16 6 0.000000113 -0.000000557 -0.000000051 17 6 -0.000000426 0.000002416 0.000000567 18 6 0.000000235 -0.000001489 -0.000001803 19 6 0.000000014 -0.000000185 0.000000008 20 6 -0.000000486 0.000002873 0.000000669 21 6 0.000000304 -0.000001733 0.000004156 22 6 0.000000524 -0.000003248 -0.000002156 23 6 -0.000000251 0.000001580 0.000000408 24 6 0.000000106 -0.000000796 -0.000001542 25 6 0.000000046 0.000000621 0.000005543 26 6 0.000000249 -0.000001704 -0.000002010 27 6 -0.000000172 0.000000845 -0.000000830 28 6 0.000000124 -0.000001079 -0.000001679 29 6 -0.000000360 0.000001549 -0.000000619 30 6 -0.000000190 0.000000580 -0.000001011 31 6 -0.000000061 0.000001428 -0.000000842 32 1 0.000000199 -0.000001396 -0.000002163 33 1 0.000000283 -0.000001477 0.000001609 34 1 0.000000463 -0.000002566 0.000001089 35 1 -0.000000440 0.000002167 -0.000002710 36 1 -0.000000380 0.000001741 -0.000003050 37 1 -0.000000219 0.000000699 -0.000004433 38 1 -0.000000243 0.000001804 0.000001917 39 1 -0.000000565 0.000003401 0.000000806 40 1 0.000000208 -0.000001184 -0.000000189 41 1 -0.000000716 0.000004222 0.000000947 42 1 0.000000558 -0.000002870 0.000003725 43 1 0.000000720 -0.000004366 -0.000002306 44 1 -0.000000131 0.000001646 0.000006577 45 1 0.000000477 -0.000003025 -0.000002591 46 1 -0.000000281 0.000001615 -0.000000468 47 1 0.000000281 -0.000001799 -0.000002128 48 1 -0.000000493 0.000002869 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000085 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 104 DE= 4.09D-11 DEPred=-1.24D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00174 0.00304 0.00493 0.00555 0.00720 Eigenvalues --- 0.00885 0.00966 0.01271 0.01486 0.01646 Eigenvalues --- 0.01753 0.01877 0.01991 0.02101 0.02109 Eigenvalues --- 0.02146 0.02162 0.02180 0.02196 0.02208 Eigenvalues --- 0.02213 0.02223 0.02236 0.02252 0.02270 Eigenvalues --- 0.02277 0.02287 0.02320 0.02336 0.02484 Eigenvalues --- 0.02534 0.02710 0.03286 0.03959 0.03995 Eigenvalues --- 0.04978 0.05297 0.05335 0.05574 0.05614 Eigenvalues --- 0.05700 0.06032 0.06521 0.06735 0.07350 Eigenvalues --- 0.07817 0.08313 0.08661 0.09311 0.12291 Eigenvalues --- 0.14535 0.15134 0.15607 0.15889 0.15982 Eigenvalues --- 0.15994 0.16001 0.16006 0.16008 0.16012 Eigenvalues --- 0.16047 0.16099 0.16164 0.16425 0.17300 Eigenvalues --- 0.17644 0.19301 0.21465 0.21968 0.22178 Eigenvalues --- 0.22812 0.22940 0.23282 0.23927 0.24084 Eigenvalues --- 0.24430 0.24755 0.24867 0.25044 0.25313 Eigenvalues --- 0.25381 0.25871 0.26354 0.26797 0.27339 Eigenvalues --- 0.28713 0.29643 0.30134 0.31345 0.32022 Eigenvalues --- 0.32532 0.32932 0.33880 0.34514 0.34527 Eigenvalues --- 0.34620 0.34660 0.34771 0.35027 0.35147 Eigenvalues --- 0.35466 0.35491 0.35542 0.35587 0.35648 Eigenvalues --- 0.35728 0.35819 0.36041 0.36086 0.36376 Eigenvalues --- 0.36718 0.40665 0.41808 0.42187 0.42493 Eigenvalues --- 0.42959 0.43498 0.44056 0.45676 0.46385 Eigenvalues --- 0.46675 0.46811 0.47566 0.47676 0.47875 Eigenvalues --- 0.47930 0.49000 0.49393 0.50317 0.52164 Eigenvalues --- 0.52461 0.53500 0.55243 0.56394 0.61423 Eigenvalues --- 0.64164 0.65640 1.28957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.89935961D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37708 0.62292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 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0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.922476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701324 2.596196 2 9 0 -3.549688 -0.999799 1.766536 3 9 0 -6.991861 -0.956873 -1.398971 4 8 0 -0.814832 0.236478 -1.265650 5 7 0 -2.119183 2.019129 0.700674 6 7 0 1.555771 -1.052689 0.249866 7 7 0 -1.848925 2.725764 -0.421596 8 7 0 -3.658767 3.572142 0.623490 9 7 0 8.633148 0.990324 -1.670474 10 6 0 -1.514148 -0.222369 -0.134588 11 6 0 -0.878717 -1.580855 0.288821 12 6 0 -1.367178 0.817519 1.004019 13 6 0 -2.998762 -0.433024 -0.467690 14 6 0 -0.818948 -2.561859 -0.886557 15 6 0 0.489498 -1.408401 0.897818 16 6 0 -3.943044 -0.806080 0.487345 17 6 0 -3.470913 -0.247504 -1.767019 18 6 0 2.659023 -0.984272 1.074838 19 6 0 -5.286138 -0.988397 0.208169 20 6 0 -4.810071 -0.419811 -2.100274 21 6 0 -3.203786 2.529756 1.300509 22 6 0 2.417584 -1.300384 2.383235 23 6 0 -5.695398 -0.787354 -1.100645 24 6 0 3.954072 -0.573985 0.498437 25 6 0 -2.799266 3.644584 -0.421984 26 6 0 5.152264 -0.726608 1.207330 27 6 0 3.990498 -0.016986 -0.785778 28 6 0 6.357693 -0.323907 0.655568 29 6 0 5.190530 0.387217 -1.349110 30 6 0 6.379747 0.236128 -0.627245 31 6 0 7.625945 0.652947 -1.204315 32 1 0 -1.530209 -1.997639 1.061677 33 1 0 -0.313026 1.081607 1.107510 34 1 0 -1.735196 0.429382 1.952609 35 1 0 -0.160320 -2.178871 -1.666821 36 1 0 -1.815101 -2.714647 -1.308494 37 1 0 -0.436394 -3.527075 -0.546691 38 1 0 -1.012707 1.183286 -1.366106 39 1 0 -2.758106 0.033306 -2.532453 40 1 0 -5.983041 -1.274850 0.985309 41 1 0 -5.163976 -0.273362 -3.113408 42 1 0 -3.613138 2.120638 2.212734 43 1 0 3.102500 -1.307207 3.218097 44 1 0 -2.866893 4.390552 -1.200601 45 1 0 5.152780 -1.174265 2.194865 46 1 0 3.064208 0.097180 -1.336088 47 1 0 7.280704 -0.446869 1.210461 48 1 0 5.210184 0.820142 -2.342784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599897 4.266376 6.292659 0.000000 5 N 5.073735 3.506612 6.083427 2.957297 0.000000 6 N 2.560114 5.326236 8.705737 3.094915 4.810881 7 N 5.960643 4.643310 6.400537 2.824592 1.353463 8 N 7.159234 4.713926 5.975939 4.773203 2.188179 9 N 9.348038 12.813863 15.748212 9.486648 11.058634 10 C 3.851066 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372482 2.392313 3.829917 12 C 3.663063 2.940650 6.368664 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855133 14 C 3.920870 4.115322 6.398703 2.823901 5.019498 15 C 1.745048 4.151704 7.838996 3.014548 4.311850 16 C 5.234239 1.352251 3.588345 3.734385 3.369538 17 C 6.251303 3.613608 3.610504 2.745975 3.613075 18 C 2.534346 6.247141 9.962934 4.363001 5.656117 19 C 6.542568 2.333216 2.343797 4.864673 4.395154 20 C 7.400017 4.108183 2.353820 4.133915 4.586351 21 C 5.942867 3.576952 5.813200 4.189438 1.340487 22 C 1.715562 6.006580 10.146957 5.111244 5.867915 23 C 7.497681 3.587469 1.341101 4.989527 4.889827 24 C 3.981616 7.622060 11.115764 5.148912 6.606782 25 C 7.097828 5.188742 6.301251 4.032980 2.089253 26 C 4.705642 8.724180 12.422786 6.530651 7.789077 27 C 4.968935 8.020887 11.039547 4.835878 6.609350 28 C 6.079628 9.992361 13.521553 7.446491 8.794844 29 C 6.287197 9.382028 12.256415 6.007833 7.765092 30 C 6.759445 10.288409 13.446885 7.222848 8.784889 31 C 8.190482 11.681279 14.707470 8.451268 10.023121 32 H 2.775281 2.360255 6.080101 3.304466 4.075737 33 H 3.334533 3.904169 7.419210 2.568646 2.075251 34 H 3.346043 2.317231 6.386495 3.352831 2.059631 35 H 4.387962 4.966483 6.945140 2.534410 5.202439 36 H 4.787585 3.924959 5.467797 3.116330 5.151491 37 H 3.827543 4.629334 7.092705 3.850254 5.928581 38 H 5.212925 4.584274 6.350720 0.972466 2.488875 39 H 6.458440 4.491683 4.493320 2.328601 3.847704 40 H 6.948982 2.570443 2.608375 5.836208 5.085343 41 H 8.352834 5.191097 2.597624 4.752809 5.391985 42 H 5.822938 3.152815 5.825054 4.845589 2.128035 43 H 2.452448 6.815653 11.105682 6.150808 6.683405 44 H 8.043883 6.190799 6.756454 4.633736 3.130106 45 H 4.439306 8.714749 12.667093 7.041147 8.081573 46 H 4.898183 7.387371 10.111356 3.882180 5.891505 47 H 6.780267 10.858745 14.518105 8.493280 9.731337 48 H 7.108244 9.845508 12.366829 6.148308 8.026196 6 7 8 9 10 6 N 0.000000 7 N 5.130255 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612547 10.697911 12.767898 0.000000 10 C 3.203379 2.980929 4.424069 10.334272 0.000000 11 C 2.491427 4.471349 5.864645 10.046162 1.558375 12 C 3.551064 2.430197 3.603350 10.353226 1.548997 13 C 4.652165 3.361873 4.203289 11.780234 1.536037 14 C 3.034525 5.407032 6.926094 10.127914 2.553815 15 C 1.297424 4.929544 6.487617 8.869556 2.546985 16 C 5.509462 4.205405 4.389554 12.885800 2.574306 17 C 5.475737 3.644356 4.509936 12.167573 2.548410 18 C 1.379284 6.027045 7.802505 6.864833 4.411186 19 C 6.842338 5.099611 4.859974 14.184187 3.864219 20 C 6.815250 4.634759 4.967906 13.523807 3.842657 21 C 6.049061 2.199935 1.323606 12.300796 3.533917 22 C 2.314160 6.502311 7.985002 7.766153 4.791666 23 C 7.380632 5.253423 5.111332 14.449639 4.328432 24 C 2.458210 6.738663 8.669563 5.389340 5.515957 25 C 6.440659 1.321884 1.355362 11.802707 4.085027 26 C 3.736018 7.974266 9.821120 4.831787 6.818802 27 C 2.841327 6.461746 8.566162 4.832345 5.546833 28 C 4.873826 8.820961 10.747544 3.509326 7.912051 29 C 4.223923 7.475494 9.609628 3.509791 6.841006 30 C 5.069627 8.599513 10.651999 2.595179 7.922532 31 C 6.470769 9.730487 11.798614 1.159993 9.244014 32 H 3.327947 4.961070 5.978731 10.940127 2.140769 33 H 2.963642 2.720368 4.198931 9.368007 2.164683 34 H 3.990781 3.305019 3.917093 10.997452 2.197734 35 H 2.808370 5.334549 7.110472 9.347132 2.829927 36 H 4.068583 5.512332 6.830475 11.091606 2.771296 37 H 3.275029 6.411621 7.883648 10.194429 3.500352 38 H 3.769354 1.992636 4.082494 9.652585 1.934928 39 H 5.246925 3.540008 4.826441 11.463837 2.713404 40 H 7.577857 5.922433 5.387625 15.027215 4.725769 41 H 7.554731 5.218253 5.569378 13.929809 4.711392 42 H 6.374988 3.227743 2.152822 12.896838 3.924966 43 H 3.356716 7.350431 8.732397 7.730772 5.807823 44 H 7.161890 2.101101 2.150388 12.001386 4.923956 45 H 4.091000 8.430894 10.131188 5.633760 7.126036 46 H 2.472415 5.646647 7.817525 5.650009 4.744161 47 H 5.836491 9.802007 11.669148 3.492050 8.899943 48 H 4.856343 7.559985 9.748362 3.492512 7.153992 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838012 4.492071 17 C 3.567041 3.638492 1.394848 3.628273 4.912626 18 C 3.672783 4.411549 5.890144 4.293266 2.217670 19 C 4.447794 4.387819 2.448942 4.861069 5.831809 20 C 4.744612 4.798034 2.438513 4.689407 6.168574 21 C 4.829760 2.528396 3.456389 6.032847 5.414018 22 C 3.915461 4.551063 6.181981 4.770535 2.436318 23 C 5.075498 5.073333 2.792495 5.193694 6.529357 24 C 4.941010 5.523369 7.021052 5.352717 3.585948 25 C 5.612394 3.475148 4.082740 6.531264 6.171750 26 C 6.160043 6.702895 8.326531 6.588467 4.722502 27 C 5.225869 5.710032 7.008853 5.442178 4.126443 28 C 7.353914 7.816516 9.424270 7.674032 5.972481 29 C 6.587251 6.980395 8.277330 6.710054 5.511136 30 C 7.538296 7.938129 9.403704 7.727689 6.302803 31 C 8.919002 9.261754 10.705435 9.041691 7.719909 32 H 1.093370 2.820464 2.635078 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184149 2.624530 34 H 2.746417 1.088995 2.863248 4.224678 3.072344 35 H 2.167545 4.191449 3.541560 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780690 3.754839 39 H 3.754625 3.880245 2.130405 3.633757 4.938848 40 H 5.160704 5.067993 3.424296 5.641643 6.474509 41 H 5.625668 5.706040 3.422494 5.392156 7.024245 42 H 4.987941 2.864166 3.752775 6.272072 5.569089 43 H 4.950316 5.421681 7.181547 5.813785 3.495957 44 H 6.467528 4.458257 4.880720 7.254565 7.021153 45 H 6.338555 6.920634 8.607338 6.861641 4.845962 46 H 4.582880 5.062823 6.147750 4.727734 3.726425 47 H 8.289240 8.742264 10.415556 8.629892 6.866059 48 H 7.054420 7.379891 8.513119 7.064627 6.144329 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796697 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512199 4.146596 6.838994 4.231643 4.779688 22 C 6.655548 7.280629 1.367524 8.010967 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769768 1.475712 9.254052 9.142608 25 C 4.684391 4.172358 7.311614 5.295860 4.835214 26 C 9.124107 9.134303 2.510019 10.489381 10.501548 27 C 8.073697 7.529185 2.484021 9.380168 8.907311 28 C 10.313388 10.123057 3.780480 11.671355 11.503166 29 C 9.392480 8.694718 3.763646 10.680730 10.061191 30 C 10.434966 9.928167 4.269689 11.759688 11.305402 31 C 11.782698 11.147543 5.704852 13.092403 12.514314 32 H 2.751625 3.851082 4.310075 3.981715 4.821304 33 H 4.138235 4.472326 3.619668 5.461279 5.724294 34 H 2.923689 4.160111 4.698730 4.202661 5.157698 35 H 4.564426 3.834090 4.110043 5.586307 4.990226 36 H 3.375768 3.006452 5.356515 4.162729 3.855261 37 H 4.557371 4.631748 4.321668 5.525823 5.585496 38 H 3.997465 2.872398 4.913055 5.045469 4.186753 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413427 4.633223 7.090506 4.059964 5.146704 43 H 7.572834 8.317699 2.212356 8.917991 9.575037 44 H 5.568864 4.711394 8.037543 6.063866 5.265448 45 H 9.262030 9.535381 2.740325 10.627913 10.875469 46 H 7.296737 6.558378 2.673252 8.561045 7.928148 47 H 11.252753 11.158065 4.654797 12.618375 12.535891 48 H 9.717808 8.765433 4.630817 10.952212 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887820 0.000000 23 C 4.793422 8.844269 0.000000 24 C 7.842924 2.537895 9.783397 0.000000 25 C 2.091282 7.716053 5.337624 8.015676 0.000000 26 C 8.968621 3.031575 11.090637 1.400531 9.218938 27 C 7.911776 3.763484 9.721583 1.400280 7.722715 28 C 9.999061 4.411666 12.189179 2.421699 10.037925 29 C 9.059552 4.946475 10.951930 2.422017 8.677951 30 C 10.040969 5.207935 12.127685 2.794162 9.793568 31 C 11.272960 6.619142 13.399380 4.229347 10.874141 32 H 4.832722 4.221107 4.846569 5.693976 5.970463 33 H 3.238962 3.841560 6.110555 4.617368 3.884532 34 H 2.644534 4.519194 5.146456 5.957276 4.136237 35 H 6.343413 4.880602 5.735326 4.918559 6.513545 36 H 6.019893 5.791772 4.337553 6.413329 6.495714 37 H 6.910557 4.657017 5.955674 5.393443 7.551914 38 H 3.704678 5.656242 5.087385 5.588687 3.184516 39 H 4.595921 7.261576 3.369160 7.389752 4.182953 40 H 4.722143 8.516182 2.161388 9.973689 6.026419 41 H 5.584127 9.420611 2.144251 9.811962 5.309040 42 H 1.080325 6.935566 4.875521 8.213555 3.150641 43 H 7.626839 1.079885 9.814519 2.942676 8.520637 44 H 3.135540 8.553147 5.900944 8.605749 1.080410 45 H 9.184326 2.744574 11.344296 2.162199 9.659412 46 H 7.221968 4.025503 8.807300 2.146580 6.913753 47 H 10.899217 5.074823 13.184702 3.404353 11.000484 48 H 9.326910 5.884768 11.093181 3.404988 8.707366 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803836 6.149331 8.073741 7.527799 8.391041 33 H 5.757517 4.828226 6.832146 6.066819 6.965445 34 H 7.023451 6.362514 8.230712 7.672601 8.517353 35 H 6.212356 4.762276 7.163720 5.942840 7.048788 36 H 7.669801 6.423051 8.738864 7.661727 8.736516 37 H 6.492481 5.654667 7.606927 6.901292 7.786396 38 H 6.948175 5.177788 7.789840 6.254132 7.489419 39 H 8.782791 6.971159 9.663792 8.044027 9.336558 40 H 11.151004 10.207373 12.381711 11.535193 12.558739 41 H 11.193705 9.449231 12.122566 10.524490 11.819396 42 H 9.270919 8.448420 10.383547 9.653810 10.558154 43 H 2.929473 4.299329 4.257900 5.300030 5.282886 44 H 9.812764 8.162247 10.524471 8.998378 10.153242 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279828 3.311402 0.000000 34 H 9.881656 2.593494 1.778245 0.000000 35 H 8.298134 3.058454 4.283800 4.731120 0.000000 36 H 10.024215 2.492585 4.743928 4.530574 1.775881 37 H 9.105294 2.474359 4.898117 4.856639 1.774419 38 H 8.656428 4.034875 2.572677 3.479113 3.481536 39 H 10.486965 4.307000 4.508512 4.617251 3.520162 40 H 13.918167 4.511760 6.141408 4.678062 6.461821 41 H 12.964751 5.797304 6.571438 6.157508 5.546183 42 H 11.838384 4.756441 3.632058 2.540606 6.742305 43 H 6.622801 5.156436 4.671919 5.293440 5.938705 44 H 11.138642 6.907504 4.774802 5.187903 7.120408 45 H 4.583631 6.828206 6.012183 7.076340 6.644613 46 H 4.597356 5.589831 4.283221 5.827536 3.960729 47 H 2.675805 8.947581 7.746714 9.088733 8.163788 48 H 2.675812 8.059971 6.517572 8.175659 6.188160 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152552 4.691473 2.393582 0.000000 40 H 4.970541 6.179388 6.022940 4.948347 0.000000 41 H 4.520238 6.286869 4.733700 2.493945 4.298062 42 H 6.245956 7.042925 4.522053 5.254031 4.318836 43 H 6.830353 5.623630 6.644727 8.319406 9.355931 44 H 7.183436 8.308053 3.708362 4.557549 6.825347 45 H 7.949696 6.655127 7.500119 9.294508 11.201771 46 H 5.631588 5.100254 4.219214 5.944301 9.440555 47 H 9.706783 8.492871 8.836106 10.724630 13.291471 48 H 7.932157 7.349020 6.309528 8.009290 11.863957 41 42 43 44 45 41 H 0.000000 42 H 6.041864 0.000000 43 H 10.463815 7.606621 0.000000 44 H 5.539631 4.166563 9.360716 0.000000 45 H 11.637218 9.364723 2.295284 10.334966 0.000000 46 H 8.426101 7.827866 4.765960 7.323207 4.294920 47 H 13.175584 11.237102 4.714677 11.497286 2.454835 48 H 10.460057 10.014742 6.315959 8.904582 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292756541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871587565 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1439 408. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003494 -0.000002315 2 9 0.000000386 -0.000002247 -0.000000364 3 9 -0.000000335 0.000002028 0.000000477 4 8 -0.000000304 0.000001599 0.000000619 5 7 0.000000232 -0.000000894 0.000003255 6 7 -0.000000062 -0.000000404 -0.000001598 7 7 -0.000000154 0.000000461 0.000004047 8 7 0.000000339 -0.000000695 0.000005712 9 7 -0.000000361 0.000001957 -0.000000535 10 6 0.000000014 0.000000159 0.000000199 11 6 0.000000037 -0.000000372 -0.000001759 12 6 0.000000287 -0.000001343 0.000001523 13 6 -0.000000082 0.000000670 0.000000194 14 6 -0.000000260 0.000001161 -0.000003076 15 6 0.000000259 -0.000001212 -0.000001897 16 6 0.000000093 -0.000000574 -0.000000022 17 6 -0.000000401 0.000002375 0.000000588 18 6 0.000000169 -0.000001514 -0.000001833 19 6 -0.000000006 -0.000000133 0.000000006 20 6 -0.000000493 0.000002855 0.000000685 21 6 0.000000403 -0.000001601 0.000004227 22 6 0.000000531 -0.000003279 -0.000002097 23 6 -0.000000254 0.000001576 0.000000379 24 6 0.000000137 -0.000000816 -0.000001549 25 6 0.000000002 0.000000613 0.000005569 26 6 0.000000304 -0.000001796 -0.000002027 27 6 -0.000000181 0.000000921 -0.000000855 28 6 0.000000134 -0.000001071 -0.000001809 29 6 -0.000000255 0.000001619 -0.000000525 30 6 -0.000000100 0.000000638 -0.000001035 31 6 -0.000000277 0.000001311 -0.000000775 32 1 0.000000192 -0.000001392 -0.000002167 33 1 0.000000293 -0.000001486 0.000001624 34 1 0.000000464 -0.000002548 0.000001072 35 1 -0.000000436 0.000002167 -0.000002714 36 1 -0.000000367 0.000001739 -0.000003045 37 1 -0.000000213 0.000000700 -0.000004438 38 1 -0.000000292 0.000001819 0.000001893 39 1 -0.000000559 0.000003366 0.000000789 40 1 0.000000199 -0.000001147 -0.000000185 41 1 -0.000000710 0.000004210 0.000000942 42 1 0.000000592 -0.000002832 0.000003762 43 1 0.000000723 -0.000004364 -0.000002304 44 1 -0.000000158 0.000001621 0.000006556 45 1 0.000000476 -0.000003090 -0.000002616 46 1 -0.000000307 0.000001646 -0.000000452 47 1 0.000000270 -0.000001840 -0.000002143 48 1 -0.000000516 0.000002930 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006556 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000066 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 105 DE= -4.55D-11 DEPred=-1.92D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00131 0.00308 0.00368 0.00501 0.00648 Eigenvalues --- 0.00819 0.00968 0.01172 0.01503 0.01607 Eigenvalues --- 0.01793 0.01891 0.01986 0.02100 0.02101 Eigenvalues --- 0.02150 0.02159 0.02184 0.02199 0.02208 Eigenvalues --- 0.02213 0.02227 0.02239 0.02252 0.02269 Eigenvalues --- 0.02278 0.02287 0.02301 0.02322 0.02487 Eigenvalues --- 0.02528 0.02691 0.03274 0.03949 0.04098 Eigenvalues --- 0.04982 0.05262 0.05363 0.05592 0.05615 Eigenvalues --- 0.05703 0.06080 0.06547 0.06723 0.07040 Eigenvalues --- 0.07750 0.08431 0.08540 0.09301 0.12277 Eigenvalues --- 0.14661 0.15354 0.15423 0.15914 0.15989 Eigenvalues --- 0.15998 0.16000 0.16004 0.16009 0.16018 Eigenvalues --- 0.16044 0.16121 0.16162 0.16448 0.17244 Eigenvalues --- 0.17710 0.19216 0.21721 0.21984 0.22252 Eigenvalues --- 0.22859 0.23202 0.23304 0.24038 0.24161 Eigenvalues --- 0.24463 0.24712 0.24850 0.25067 0.25354 Eigenvalues --- 0.25720 0.25900 0.26454 0.26870 0.27350 Eigenvalues --- 0.28999 0.29672 0.29960 0.31203 0.32018 Eigenvalues --- 0.32762 0.32916 0.33906 0.34496 0.34535 Eigenvalues --- 0.34562 0.34671 0.34769 0.35041 0.35229 Eigenvalues --- 0.35441 0.35491 0.35550 0.35602 0.35680 Eigenvalues --- 0.35782 0.35852 0.36032 0.36121 0.36425 Eigenvalues --- 0.36881 0.40621 0.41451 0.42160 0.42650 Eigenvalues --- 0.42968 0.43510 0.44238 0.45871 0.46202 Eigenvalues --- 0.46643 0.46887 0.47560 0.47656 0.47866 Eigenvalues --- 0.48047 0.48917 0.50301 0.51105 0.51915 Eigenvalues --- 0.52441 0.53534 0.55334 0.56387 0.61411 Eigenvalues --- 0.64195 0.65795 1.28768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.13177092D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67089 0.32911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 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0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 0.00000 0.00000 -0.00001 -0.00001 -2.92629 D90 0.21693 0.00000 0.00000 -0.00001 -0.00000 0.21693 D91 0.22998 0.00000 0.00000 -0.00001 -0.00000 0.22997 D92 -2.90999 0.00000 0.00000 -0.00001 -0.00000 -2.90999 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 -0.00000 -0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00719 -0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.523139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701337 2.596190 2 9 0 -3.549685 -0.999786 1.766539 3 9 0 -6.991867 -0.956863 -1.398957 4 8 0 -0.814834 0.236469 -1.265660 5 7 0 -2.119174 2.019126 0.700667 6 7 0 1.555769 -1.052694 0.249864 7 7 0 -1.848927 2.725755 -0.421609 8 7 0 -3.658748 3.572150 0.623500 9 7 0 8.633143 0.990346 -1.670460 10 6 0 -1.514147 -0.222374 -0.134594 11 6 0 -0.878718 -1.580862 0.288814 12 6 0 -1.367170 0.817516 1.004010 13 6 0 -2.998763 -0.433025 -0.467691 14 6 0 -0.818949 -2.561865 -0.886564 15 6 0 0.489496 -1.408409 0.897813 16 6 0 -3.943044 -0.806073 0.487349 17 6 0 -3.470917 -0.247511 -1.767020 18 6 0 2.659020 -0.984278 1.074836 19 6 0 -5.286140 -0.988385 0.208177 20 6 0 -4.810077 -0.419815 -2.100270 21 6 0 -3.203765 2.529763 1.300516 22 6 0 2.417581 -1.300394 2.383232 23 6 0 -5.695402 -0.787348 -1.100637 24 6 0 3.954069 -0.573986 0.498438 25 6 0 -2.799261 3.644582 -0.421987 26 6 0 5.152260 -0.726604 1.207335 27 6 0 3.990495 -0.016987 -0.785777 28 6 0 6.357689 -0.323898 0.655576 29 6 0 5.190527 0.387221 -1.349105 30 6 0 6.379743 0.236138 -0.627237 31 6 0 7.625941 0.652963 -1.204304 32 1 0 -1.530211 -1.997644 1.061670 33 1 0 -0.313017 1.081601 1.107496 34 1 0 -1.735184 0.429381 1.952603 35 1 0 -0.160319 -2.178878 -1.666826 36 1 0 -1.815102 -2.714651 -1.308503 37 1 0 -0.436398 -3.527082 -0.546697 38 1 0 -1.012713 1.183275 -1.366120 39 1 0 -2.758111 0.033292 -2.532458 40 1 0 -5.983042 -1.274831 0.985321 41 1 0 -5.163983 -0.273370 -3.113404 42 1 0 -3.613108 2.120651 2.212748 43 1 0 3.102496 -1.307219 3.218095 44 1 0 -2.866894 4.390547 -1.200606 45 1 0 5.152776 -1.174261 2.194869 46 1 0 3.064207 0.097175 -1.336089 47 1 0 7.280699 -0.446855 1.210471 48 1 0 5.210182 0.820147 -2.342779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599902 4.266376 6.292658 0.000000 5 N 5.073737 3.506604 6.083426 2.957298 0.000000 6 N 2.560114 5.326233 8.705738 3.094916 4.810873 7 N 5.960650 4.643299 6.400525 2.824591 1.353463 8 N 7.159232 4.713919 5.975950 4.773211 2.188179 9 N 9.348037 12.813855 15.748215 9.486647 11.058615 10 C 3.851068 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107311 6.372483 2.392313 3.829917 12 C 3.663064 2.940647 6.368665 2.407092 1.449619 13 C 5.014796 2.369920 4.133587 2.419612 2.855133 14 C 3.920869 4.115333 6.398710 2.823898 5.019498 15 C 1.745048 4.151704 7.838995 3.014551 4.311847 16 C 5.234236 1.352251 3.588344 3.734385 3.369533 17 C 6.251301 3.613608 3.610504 2.745975 3.613078 18 C 2.534346 6.247136 9.962933 4.363004 5.656110 19 C 6.542564 2.333216 2.343797 4.864672 4.395150 20 C 7.400014 4.108183 2.353820 4.133915 4.586354 21 C 5.942862 3.576948 5.813213 4.189444 1.340487 22 C 1.715562 6.006574 10.146954 5.111249 5.867911 23 C 7.497677 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622054 11.115765 5.148914 6.606770 25 C 7.097831 5.188731 6.301247 4.032985 2.089253 26 C 4.705642 8.724173 12.422786 6.530653 7.789063 27 C 4.968935 8.020881 11.039549 4.835878 6.609337 28 C 6.079628 9.992353 13.521553 7.446492 8.794828 29 C 6.287197 9.382022 12.256418 6.007833 7.765077 30 C 6.759445 10.288402 13.446887 7.222848 8.784872 31 C 8.190482 11.681271 14.707473 8.451267 10.023103 32 H 2.775281 2.360262 6.080098 3.304465 4.075739 33 H 3.334539 3.904168 7.419210 2.568645 2.075251 34 H 3.346039 2.317229 6.386497 3.352830 2.059631 35 H 4.387961 4.966493 6.945151 2.534408 5.202439 36 H 4.787584 3.924975 5.467806 3.116325 5.151492 37 H 3.827541 4.629346 7.092711 3.850251 5.928581 38 H 5.212933 4.584271 6.350713 0.972466 2.488878 39 H 6.458439 4.491683 4.493320 2.328601 3.847710 40 H 6.948978 2.570443 2.608374 5.836207 5.085337 41 H 8.352832 5.191097 2.597624 4.752809 5.391989 42 H 5.822928 3.152816 5.825077 4.845595 2.128035 43 H 2.452448 6.815646 11.105678 6.150813 6.683401 44 H 8.043888 6.190787 6.756445 4.633740 3.130106 45 H 4.439306 8.714742 12.667091 7.041149 8.081560 46 H 4.898183 7.387367 10.111359 3.882180 5.891495 47 H 6.780267 10.858736 14.518105 8.493280 9.731319 48 H 7.108244 9.845503 12.366833 6.148307 8.026181 6 7 8 9 10 6 N 0.000000 7 N 5.130254 0.000000 8 N 6.979969 2.254793 0.000000 9 N 7.612548 10.697900 12.767872 0.000000 10 C 3.203377 2.980926 4.424075 10.334267 0.000000 11 C 2.491426 4.471348 5.864649 10.046162 1.558375 12 C 3.551055 2.430197 3.603350 10.353208 1.548997 13 C 4.652164 3.361866 4.203298 11.780232 1.536037 14 C 3.034527 5.407029 6.926102 10.127919 2.553816 15 C 1.297424 4.929545 6.487615 8.869557 2.546985 16 C 5.509461 4.205394 4.389556 12.885796 2.574307 17 C 5.475738 3.644351 4.509954 12.167575 2.548410 18 C 1.379284 6.027046 7.802495 6.864833 4.411184 19 C 6.842337 5.099598 4.859978 14.184184 3.864219 20 C 6.815252 4.634752 4.967924 13.523811 3.842657 21 C 6.049051 2.199935 1.323606 12.300768 3.533922 22 C 2.314160 6.502315 7.984993 7.766152 4.791666 23 C 7.380633 5.253413 5.111344 14.449640 4.328432 24 C 2.458210 6.738660 8.669548 5.389340 5.515954 25 C 6.440657 1.321884 1.355362 11.802691 4.085029 26 C 3.736019 7.974262 9.821101 4.831787 6.818798 27 C 2.841326 6.461742 8.566148 4.832345 5.546829 28 C 4.873827 8.820955 10.747522 3.509326 7.912047 29 C 4.223923 7.475487 9.609611 3.509791 6.841002 30 C 5.069628 8.599505 10.651978 2.595179 7.922527 31 C 6.470770 9.730478 11.798590 1.159993 9.244009 32 H 3.327948 4.961069 5.978735 10.940128 2.140769 33 H 2.963630 2.720372 4.198929 9.367985 2.164683 34 H 3.990769 3.305019 3.917092 10.997430 2.197734 35 H 2.808371 5.334546 7.110479 9.347137 2.829928 36 H 4.068584 5.512327 6.830486 11.091611 2.771296 37 H 3.275032 6.411619 7.883654 10.194438 3.500352 38 H 3.769358 1.992636 4.082501 9.652584 1.934927 39 H 5.246926 3.540008 4.826462 11.463842 2.713404 40 H 7.577857 5.922419 5.387623 15.027211 4.725769 41 H 7.554732 5.218248 5.569399 13.929816 4.711392 42 H 6.374975 3.227743 2.152822 12.896804 3.924973 43 H 3.356717 7.350436 8.732387 7.730772 5.807823 44 H 7.161891 2.101101 2.150388 12.001374 4.923957 45 H 4.091000 8.430891 10.131168 5.633759 7.126033 46 H 2.472414 5.646644 7.817516 5.650010 4.744157 47 H 5.836492 9.802000 11.669123 3.492050 8.899939 48 H 4.856343 7.559977 9.748346 3.492513 7.153987 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838021 4.492071 17 C 3.567039 3.638494 1.394848 3.628273 4.912626 18 C 3.672783 4.411540 5.890142 4.293267 2.217670 19 C 4.447796 4.387818 2.448942 4.861079 5.831808 20 C 4.744611 4.798036 2.438513 4.689409 6.168573 21 C 4.829764 2.528396 3.456400 6.032855 5.414014 22 C 3.915461 4.551058 6.181979 4.770535 2.436318 23 C 5.075498 5.073334 2.792495 5.193701 6.529356 24 C 4.941010 5.523356 7.021050 5.352719 3.585949 25 C 5.612395 3.475148 4.082740 6.531266 6.171752 26 C 6.160044 6.702881 8.326529 6.588470 4.722503 27 C 5.225868 5.710018 7.008852 5.442180 4.126443 28 C 7.353915 7.816500 9.424268 7.674036 5.972481 29 C 6.587251 6.980380 8.277329 6.710057 5.511136 30 C 7.538296 7.938113 9.403702 7.727693 6.302803 31 C 8.919003 9.261737 10.705433 9.041695 7.719909 32 H 1.093370 2.820467 2.635075 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184147 2.624528 34 H 2.746416 1.088995 2.863250 4.224678 3.072338 35 H 2.167545 4.191447 3.541565 1.090542 2.755586 36 H 2.171109 4.245534 2.704410 1.092563 3.447502 37 H 2.163677 4.706013 4.018102 1.092474 2.726291 38 H 3.224471 2.424239 2.713668 3.780687 3.754844 39 H 3.754622 3.880248 2.130405 3.633751 4.938847 40 H 5.160707 5.067991 3.424296 5.641655 6.474508 41 H 5.625666 5.706042 3.422494 5.392156 7.024245 42 H 4.987945 2.864166 3.752790 6.272082 5.569083 43 H 4.950316 5.421677 7.181545 5.813785 3.495957 44 H 6.467530 4.458258 4.880718 7.254566 7.021155 45 H 6.338556 6.920622 8.607336 6.861645 4.845963 46 H 4.582879 5.062811 6.147750 4.727734 3.726424 47 H 8.289241 8.742248 10.415554 8.629897 6.866060 48 H 7.054419 7.379876 8.513118 7.064629 6.144329 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796698 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146613 6.838981 4.231650 4.779706 22 C 6.655544 7.280629 1.367524 8.010962 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769769 1.475712 9.254050 9.142610 25 C 4.684384 4.172364 7.311611 5.295853 4.835218 26 C 9.124102 9.134304 2.510020 10.489377 10.501549 27 C 8.073695 7.529187 2.484021 9.380166 8.907314 28 C 10.313384 10.123058 3.780480 11.671352 11.503168 29 C 9.392477 8.694720 3.763646 10.680729 10.061195 30 C 10.434962 9.928169 4.269689 11.759685 11.305405 31 C 11.782694 11.147545 5.704852 13.092401 12.514318 32 H 2.751626 3.851076 4.310075 3.981715 4.821299 33 H 4.138235 4.472327 3.619658 5.461279 5.724295 34 H 2.923689 4.160113 4.698716 4.202662 5.157701 35 H 4.564435 3.834093 4.110043 5.586318 4.990233 36 H 3.375780 3.006450 5.356516 4.162742 3.855262 37 H 4.557379 4.631747 4.321671 5.525831 5.585496 38 H 3.997461 2.872393 4.913062 5.045463 4.186747 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413440 4.633245 7.090487 4.059981 5.146729 43 H 7.572829 8.317698 2.212356 8.917985 9.575035 44 H 5.568856 4.711397 8.037544 6.063855 5.265448 45 H 9.262025 9.535382 2.740326 10.627909 10.875470 46 H 7.296735 6.558381 2.673252 8.561045 7.928152 47 H 11.252748 11.158066 4.654797 12.618371 12.535893 48 H 9.717806 8.765436 4.630817 10.952211 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793435 8.844266 0.000000 24 C 7.842906 2.537895 9.783397 0.000000 25 C 2.091282 7.716053 5.337621 8.015670 0.000000 26 C 8.968599 3.031574 11.090636 1.400531 9.218929 27 C 7.911759 3.763484 9.721585 1.400280 7.722708 28 C 9.999036 4.411666 12.189179 2.421699 10.037913 29 C 9.059532 4.946476 10.951932 2.422017 8.677941 30 C 10.040945 5.207935 12.127686 2.794162 9.793556 31 C 11.272933 6.619142 13.399382 4.229347 10.874127 32 H 4.832727 4.221107 4.846566 5.693976 5.970464 33 H 3.238959 3.841558 6.110556 4.617352 3.884533 34 H 2.644532 4.519183 5.146458 5.957260 4.136236 35 H 6.343420 4.880602 5.735335 4.918561 6.513549 36 H 6.019904 5.791772 4.337561 6.413331 6.495716 37 H 6.910563 4.657018 5.955679 5.393448 7.551916 38 H 3.704684 5.656250 5.087378 5.588691 3.184520 39 H 4.595940 7.261577 3.369160 7.389755 4.182965 40 H 4.722146 8.516177 2.161388 9.973686 6.026408 41 H 5.584147 9.420610 2.144251 9.811965 5.309047 42 H 1.080325 6.935547 4.875543 8.213531 3.150641 43 H 7.626825 1.079885 9.814516 2.942676 8.520637 44 H 3.135540 8.553151 5.900937 8.605747 1.080410 45 H 9.184303 2.744573 11.344295 2.162199 9.659403 46 H 7.221955 4.025503 8.807302 2.146580 6.913749 47 H 10.899190 5.074822 13.184702 3.404353 11.000471 48 H 9.326890 5.884768 11.093184 3.404988 8.707356 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803836 6.149331 8.073742 7.527799 8.391041 33 H 5.757502 4.828208 6.832128 6.066799 6.965425 34 H 7.023433 6.362498 8.230693 7.672583 8.517333 35 H 6.212359 4.762277 7.163724 5.942842 7.048792 36 H 7.669805 6.423052 8.738868 7.661729 8.736519 37 H 6.492488 5.654672 7.606935 6.901298 7.786404 38 H 6.948180 5.177791 7.789843 6.254133 7.489421 39 H 8.782794 6.971163 9.663796 8.044031 9.336562 40 H 11.151000 10.207371 12.381706 11.535190 12.558735 41 H 11.193708 9.449236 12.122570 10.524496 11.819401 42 H 9.270889 8.448398 10.383515 9.653785 10.558124 43 H 2.929472 4.299330 4.257900 5.300031 5.282886 44 H 9.812760 8.162244 10.524464 8.998373 10.153235 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279807 3.311406 0.000000 34 H 9.881635 2.593497 1.778245 0.000000 35 H 8.298138 3.058454 4.283795 4.731118 0.000000 36 H 10.024219 2.492585 4.743926 4.530578 1.775881 37 H 9.105302 2.474359 4.898115 4.856639 1.774419 38 H 8.656429 4.034875 2.572681 3.479115 3.481533 39 H 10.486969 4.306993 4.508514 4.617254 3.520161 40 H 13.918163 4.511761 6.141407 4.678062 6.461833 41 H 12.964757 5.797298 6.571439 6.157512 5.546188 42 H 11.838352 4.756448 3.632053 2.540603 6.742313 43 H 6.622800 5.156436 4.671918 5.293430 5.938704 44 H 11.138633 6.907504 4.774804 5.187902 7.120411 45 H 4.583631 6.828207 6.012169 7.076323 6.644616 46 H 4.597356 5.589830 4.283205 5.827522 3.960729 47 H 2.675805 8.947583 7.746696 9.088713 8.163792 48 H 2.675812 8.059971 6.517552 8.175641 6.188162 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980072 4.815709 0.000000 39 H 3.152542 4.691466 2.393579 0.000000 40 H 4.970558 6.179400 6.022934 4.948347 0.000000 41 H 4.520236 6.286867 4.733694 2.493945 4.298062 42 H 6.245973 7.042933 4.522059 5.254052 4.318849 43 H 6.830353 5.623630 6.644737 8.319407 9.355924 44 H 7.183436 8.308054 3.708366 4.557559 6.825333 45 H 7.949700 6.655134 7.500125 9.294511 11.201766 46 H 5.631587 5.100256 4.219217 5.944305 9.440554 47 H 9.706787 8.492881 8.836109 10.724634 13.291466 48 H 7.932158 7.349025 6.309528 8.009295 11.863956 41 42 43 44 45 41 H 0.000000 42 H 6.041891 0.000000 43 H 10.463814 7.606599 0.000000 44 H 5.539633 4.166563 9.360720 0.000000 45 H 11.637220 9.364693 2.295282 10.334962 0.000000 46 H 8.426106 7.827850 4.765961 7.323207 4.294920 47 H 13.175588 11.237067 4.714675 11.497278 2.454835 48 H 10.460064 10.014718 6.315960 8.904576 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294659911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873491067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3058 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1330 231. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000539 -0.000003450 -0.000002303 2 9 0.000000402 -0.000002295 -0.000000395 3 9 -0.000000406 0.000001985 0.000000425 4 8 -0.000000338 0.000001717 0.000000554 5 7 0.000000168 -0.000000804 0.000003366 6 7 0.000000012 -0.000000446 -0.000001591 7 7 0.000000132 0.000000688 0.000004259 8 7 0.000000148 -0.000000822 0.000005598 9 7 -0.000000434 0.000001863 -0.000000535 10 6 -0.000000047 0.000000156 0.000000213 11 6 0.000000055 -0.000000363 -0.000001762 12 6 0.000000217 -0.000001313 0.000001434 13 6 -0.000000117 0.000000645 0.000000304 14 6 -0.000000283 0.000001174 -0.000003048 15 6 0.000000211 -0.000001239 -0.000001874 16 6 0.000000211 -0.000000536 -0.000000083 17 6 -0.000000427 0.000002418 0.000000561 18 6 0.000000285 -0.000001471 -0.000001768 19 6 -0.000000087 -0.000000194 -0.000000067 20 6 -0.000000471 0.000002884 0.000000653 21 6 0.000000388 -0.000001787 0.000004115 22 6 0.000000522 -0.000003256 -0.000002175 23 6 -0.000000170 0.000001564 0.000000504 24 6 0.000000112 -0.000000807 -0.000001557 25 6 0.000000058 0.000000586 0.000005538 26 6 0.000000203 -0.000001737 -0.000002060 27 6 -0.000000191 0.000000854 -0.000000728 28 6 0.000000123 -0.000001120 -0.000001740 29 6 -0.000000339 0.000001612 -0.000000597 30 6 -0.000000214 0.000000560 -0.000000971 31 6 0.000000016 0.000001467 -0.000000890 32 1 0.000000197 -0.000001425 -0.000002144 33 1 0.000000283 -0.000001480 0.000001594 34 1 0.000000464 -0.000002561 0.000001091 35 1 -0.000000449 0.000002164 -0.000002701 36 1 -0.000000394 0.000001741 -0.000003055 37 1 -0.000000213 0.000000689 -0.000004433 38 1 -0.000000201 0.000001804 0.000001922 39 1 -0.000000566 0.000003412 0.000000814 40 1 0.000000227 -0.000001187 -0.000000184 41 1 -0.000000717 0.000004228 0.000000955 42 1 0.000000542 -0.000002860 0.000003731 43 1 0.000000709 -0.000004367 -0.000002324 44 1 -0.000000146 0.000001650 0.000006573 45 1 0.000000483 -0.000003074 -0.000002608 46 1 -0.000000302 0.000001661 -0.000000458 47 1 0.000000292 -0.000001841 -0.000002153 48 1 -0.000000490 0.000002915 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000078 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 18 100 106 DE= 1.09D-11 DEPred=-1.52D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00177 0.00304 0.00479 0.00537 0.00702 Eigenvalues --- 0.00823 0.00967 0.01233 0.01485 0.01594 Eigenvalues --- 0.01774 0.01881 0.01991 0.02101 0.02102 Eigenvalues --- 0.02145 0.02158 0.02179 0.02198 0.02207 Eigenvalues --- 0.02212 0.02224 0.02237 0.02254 0.02267 Eigenvalues --- 0.02276 0.02287 0.02294 0.02320 0.02478 Eigenvalues --- 0.02516 0.02695 0.03429 0.03954 0.04037 Eigenvalues --- 0.04989 0.05273 0.05345 0.05551 0.05613 Eigenvalues --- 0.05702 0.06055 0.06545 0.06740 0.07161 Eigenvalues --- 0.07815 0.08323 0.08581 0.09313 0.12306 Eigenvalues --- 0.14507 0.15059 0.15478 0.15881 0.15979 Eigenvalues --- 0.15993 0.16000 0.16004 0.16007 0.16013 Eigenvalues --- 0.16047 0.16099 0.16169 0.16415 0.17300 Eigenvalues --- 0.17700 0.19068 0.21117 0.21980 0.22236 Eigenvalues --- 0.22848 0.23047 0.23253 0.23917 0.24076 Eigenvalues --- 0.24360 0.24705 0.24845 0.25010 0.25342 Eigenvalues --- 0.25441 0.25869 0.26320 0.26765 0.27261 Eigenvalues --- 0.28585 0.29682 0.29839 0.31649 0.32185 Eigenvalues --- 0.32571 0.32863 0.33899 0.34515 0.34541 Eigenvalues --- 0.34610 0.34670 0.34764 0.35006 0.35213 Eigenvalues --- 0.35472 0.35490 0.35558 0.35594 0.35667 Eigenvalues --- 0.35753 0.35817 0.36040 0.36095 0.36309 Eigenvalues --- 0.36917 0.40680 0.41814 0.42162 0.42580 Eigenvalues --- 0.43012 0.43508 0.44026 0.45714 0.46271 Eigenvalues --- 0.46657 0.46837 0.47591 0.47624 0.47853 Eigenvalues --- 0.47908 0.48881 0.49675 0.50506 0.52075 Eigenvalues --- 0.52466 0.53489 0.55233 0.56355 0.61423 Eigenvalues --- 0.64187 0.65657 1.28945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.20577258D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76569680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 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0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.498348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763184 -1.701313 2.596199 2 9 0 -3.549690 -0.999818 1.766529 3 9 0 -6.991856 -0.956873 -1.398985 4 8 0 -0.814829 0.236490 -1.265638 5 7 0 -2.119191 2.019129 0.700687 6 7 0 1.555773 -1.052686 0.249867 7 7 0 -1.848925 2.725772 -0.421577 8 7 0 -3.658787 3.572130 0.623491 9 7 0 8.633153 0.990300 -1.670490 10 6 0 -1.514148 -0.222364 -0.134581 11 6 0 -0.878715 -1.580850 0.288824 12 6 0 -1.367186 0.817520 1.004031 13 6 0 -2.998760 -0.433021 -0.467690 14 6 0 -0.818945 -2.561851 -0.886557 15 6 0 0.489501 -1.408396 0.897820 16 6 0 -3.943043 -0.806090 0.487340 17 6 0 -3.470909 -0.247490 -1.767018 18 6 0 2.659025 -0.984267 1.074838 19 6 0 -5.286137 -0.988408 0.208159 20 6 0 -4.810066 -0.419797 -2.100277 21 6 0 -3.203806 2.529744 1.300510 22 6 0 2.417587 -1.300375 2.383236 23 6 0 -5.695394 -0.787353 -1.100655 24 6 0 3.954075 -0.573985 0.498435 25 6 0 -2.799273 3.644583 -0.421973 26 6 0 5.152265 -0.726586 1.207337 27 6 0 3.990504 -0.017013 -0.785792 28 6 0 6.357695 -0.323892 0.655572 29 6 0 5.190536 0.387184 -1.349127 30 6 0 6.379751 0.236116 -0.627254 31 6 0 7.625950 0.652929 -1.204328 32 1 0 -1.530206 -1.997637 1.061680 33 1 0 -0.313035 1.081609 1.107528 34 1 0 -1.735207 0.429378 1.952618 35 1 0 -0.160318 -2.178860 -1.666820 36 1 0 -1.815098 -2.714639 -1.308494 37 1 0 -0.436390 -3.527067 -0.546693 38 1 0 -1.012702 1.183299 -1.366088 39 1 0 -2.758101 0.033330 -2.532448 40 1 0 -5.983041 -1.274870 0.985295 41 1 0 -5.163969 -0.273339 -3.113411 42 1 0 -3.613167 2.120619 2.212728 43 1 0 3.102502 -1.307197 3.218099 44 1 0 -2.866896 4.390555 -1.200587 45 1 0 5.152779 -1.174221 2.194881 46 1 0 3.064216 0.097137 -1.336109 47 1 0 7.280704 -0.446836 1.210471 48 1 0 5.210192 0.820088 -2.342810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599890 4.266376 6.292659 0.000000 5 N 5.073730 3.506620 6.083426 2.957296 0.000000 6 N 2.560114 5.326237 8.705737 3.094913 4.810888 7 N 5.960634 4.643321 6.400542 2.824591 1.353464 8 N 7.159232 4.713932 5.975921 4.773196 2.188179 9 N 9.348039 12.813872 15.748209 9.486648 11.058656 10 C 3.851063 2.891727 5.669524 1.406729 2.467395 11 C 2.834488 3.107301 6.372483 2.392313 3.829917 12 C 3.663058 2.940654 6.368663 2.407092 1.449619 13 C 5.014798 2.369919 4.133588 2.419612 2.855133 14 C 3.920873 4.115310 6.398700 2.823903 5.019498 15 C 1.745048 4.151704 7.838998 3.014544 4.311851 16 C 5.234241 1.352251 3.588345 3.734385 3.369542 17 C 6.251304 3.613608 3.610504 2.745975 3.613069 18 C 2.534346 6.247145 9.962935 4.362997 5.656123 19 C 6.542572 2.333216 2.343797 4.864673 4.395157 20 C 7.400019 4.108183 2.353820 4.133915 4.586346 21 C 5.942866 3.576957 5.813183 4.189432 1.340487 22 C 1.715562 6.006584 10.146960 5.111238 5.867915 23 C 7.497684 3.587469 1.341101 4.989528 4.889826 24 C 3.981616 7.622065 11.115764 5.148910 6.606793 25 C 7.097821 5.188750 6.301246 4.032975 2.089253 26 C 4.705642 8.724183 12.422787 6.530646 7.789077 27 C 4.968936 8.020895 11.039546 4.835880 6.609377 28 C 6.079628 9.992365 13.521552 7.446487 8.794849 29 C 6.287198 9.382038 12.256413 6.007836 7.765121 30 C 6.759446 10.288417 13.446883 7.222847 8.784906 31 C 8.190483 11.681288 14.707468 8.451268 10.023141 32 H 2.775282 2.360248 6.080106 3.304466 4.075736 33 H 3.334523 3.904171 7.419209 2.568646 2.075250 34 H 3.346042 2.317235 6.386493 3.352831 2.059631 35 H 4.387964 4.966474 6.945135 2.534412 5.202440 36 H 4.787587 3.924944 5.467793 3.116334 5.151489 37 H 3.827548 4.629322 7.092703 3.850255 5.928581 38 H 5.212914 4.584278 6.350725 0.972466 2.488874 39 H 6.458440 4.491683 4.493319 2.328602 3.847696 40 H 6.948986 2.570443 2.608375 5.836208 5.085348 41 H 8.352837 5.191097 2.597624 4.752810 5.391977 42 H 5.822942 3.152816 5.825029 4.845583 2.128035 43 H 2.452448 6.815658 11.105686 6.150801 6.683404 44 H 8.043874 6.190808 6.756452 4.633731 3.130106 45 H 4.439305 8.714750 12.667095 7.041140 8.081563 46 H 4.898184 7.387382 10.111354 3.882187 5.891545 47 H 6.780267 10.858748 14.518105 8.493274 9.731336 48 H 7.108246 9.845520 12.366826 6.148314 8.026234 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979982 2.254793 0.000000 9 N 7.612547 10.697924 12.767928 0.000000 10 C 3.203381 2.980930 4.424063 10.334277 0.000000 11 C 2.491426 4.471350 5.864641 10.046161 1.558375 12 C 3.551073 2.430196 3.603349 10.353245 1.548997 13 C 4.652166 3.361877 4.203278 11.780236 1.536037 14 C 3.034522 5.407034 6.926086 10.127906 2.553815 15 C 1.297424 4.929541 6.487618 8.869556 2.546985 16 C 5.509463 4.205414 4.389550 12.885804 2.574306 17 C 5.475737 3.644356 4.509914 12.167570 2.548410 18 C 1.379284 6.027044 7.802514 6.864833 4.411187 19 C 6.842338 5.099620 4.859966 14.184189 3.864219 20 C 6.815250 4.634760 4.967881 13.523802 3.842658 21 C 6.049070 2.199935 1.323606 12.300826 3.533911 22 C 2.314160 6.502303 7.985006 7.766154 4.791665 23 C 7.380632 5.253429 5.111314 14.449637 4.328432 24 C 2.458210 6.738666 8.669578 5.389340 5.515960 25 C 6.440662 1.321884 1.355363 11.802727 4.085024 26 C 3.736020 7.974258 9.821124 4.831787 6.818801 27 C 2.841324 6.461768 8.566194 4.832345 5.546840 28 C 4.873827 8.820958 10.747554 3.509326 7.912052 29 C 4.223921 7.475517 9.609663 3.509791 6.841013 30 C 5.069627 8.599523 10.652023 2.595179 7.922536 31 C 6.470769 9.730499 11.798642 1.159993 9.244019 32 H 3.327947 4.961070 5.978727 10.940127 2.140769 33 H 2.963653 2.720365 4.198934 9.368030 2.164683 34 H 3.990792 3.305019 3.917094 10.997474 2.197734 35 H 2.808367 5.334551 7.110464 9.347124 2.829927 36 H 4.068581 5.512335 6.830463 11.091599 2.771295 37 H 3.275024 6.411623 7.883640 10.194417 3.500352 38 H 3.769350 1.992635 4.082488 9.652586 1.934928 39 H 5.246925 3.540003 4.826416 11.463831 2.713405 40 H 7.577858 5.922444 5.387622 15.027219 4.725769 41 H 7.554730 5.218252 5.569348 13.929801 4.711392 42 H 6.375000 3.227743 2.152822 12.896874 3.924960 43 H 3.356717 7.350422 8.732403 7.730775 5.807821 44 H 7.161891 2.101101 2.150388 12.001402 4.923953 45 H 4.091003 8.430875 10.131181 5.633759 7.126033 46 H 2.472410 5.646684 7.817569 5.650009 4.744172 47 H 5.836493 9.801996 11.669152 3.492050 8.899942 48 H 4.856340 7.560020 9.748409 3.492513 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075542 0.000000 15 C 1.507525 2.900563 3.870909 2.495294 0.000000 16 C 3.166981 3.088384 1.393891 3.838004 4.492072 17 C 3.567045 3.638490 1.394848 3.628276 4.912628 18 C 3.672783 4.411556 5.890145 4.293265 2.217670 19 C 4.447793 4.387819 2.448942 4.861062 5.831810 20 C 4.744615 4.798031 2.438513 4.689409 6.168576 21 C 4.829756 2.528396 3.456378 6.032840 5.414021 22 C 3.915461 4.551064 6.181982 4.770536 2.436318 23 C 5.075498 5.073332 2.792495 5.193691 6.529358 24 C 4.941009 5.523380 7.021053 5.352713 3.585948 25 C 5.612391 3.475147 4.082737 6.531260 6.171749 26 C 6.160045 6.702898 8.326531 6.588471 4.722503 27 C 5.225866 5.710057 7.008856 5.442164 4.126441 28 C 7.353915 7.816523 9.424271 7.674033 5.972482 29 C 6.587249 6.980420 8.277333 6.710041 5.511135 30 C 7.538295 7.938145 9.403706 7.727683 6.302803 31 C 8.919002 9.261772 10.705437 9.041684 7.719909 32 H 1.093369 2.820462 2.635080 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184151 2.624531 34 H 2.746417 1.088995 2.863248 4.224677 3.072350 35 H 2.167545 4.191451 3.541556 1.090542 2.755587 36 H 2.171109 4.245532 2.704402 1.092563 3.447502 37 H 2.163677 4.706013 4.018098 1.092474 2.726291 38 H 3.224470 2.424235 2.713676 3.780692 3.754833 39 H 3.754630 3.880242 2.130405 3.633765 4.938849 40 H 5.160701 5.067994 3.424296 5.641634 6.474509 41 H 5.625672 5.706037 3.422494 5.392160 7.024247 42 H 4.987936 2.864166 3.752760 6.272062 5.569094 43 H 4.950316 5.421682 7.181548 5.813786 3.495957 44 H 6.467526 4.458256 4.880718 7.254561 7.021149 45 H 6.338559 6.920629 8.607338 6.861652 4.845965 46 H 4.582876 5.062858 6.147756 4.727711 3.726423 47 H 8.289242 8.742266 10.415556 8.629898 6.866061 48 H 7.054416 7.379922 8.513123 7.064608 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512193 4.146577 6.839006 4.231633 4.779667 22 C 6.655550 7.280629 1.367524 8.010970 8.550806 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769766 1.475712 9.254054 9.142607 25 C 4.684394 4.172346 7.311615 5.295863 4.835203 26 C 9.124108 9.134301 2.510020 10.489382 10.501547 27 C 8.073703 7.529184 2.484021 9.380171 8.907308 28 C 10.313390 10.123054 3.780481 11.671357 11.503164 29 C 9.392485 8.694716 3.763646 10.680733 10.061188 30 C 10.434970 9.928164 4.269690 11.759690 11.305398 31 C 11.782702 11.147540 5.704853 13.092405 12.514310 32 H 2.751624 3.851087 4.310075 3.981716 4.821311 33 H 4.138236 4.472324 3.619676 5.461279 5.724292 34 H 2.923689 4.160108 4.698741 4.202660 5.157695 35 H 4.564418 3.834090 4.110041 5.586299 4.990225 36 H 3.375757 3.006457 5.356514 4.162718 3.855264 37 H 4.557363 4.631752 4.321666 5.525816 5.585499 38 H 3.997470 2.872401 4.913048 5.045474 4.186756 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413415 4.633201 7.090522 4.059947 5.146678 43 H 7.572837 8.317698 2.212357 8.917995 9.575038 44 H 5.568869 4.711384 8.037542 6.063871 5.265438 45 H 9.262030 9.535381 2.740326 10.627914 10.875469 46 H 7.296743 6.558377 2.673252 8.561049 7.928146 47 H 11.252754 11.158063 4.654797 12.618376 12.535889 48 H 9.717815 8.765431 4.630817 10.952215 10.099590 21 22 23 24 25 21 C 0.000000 22 C 6.887827 0.000000 23 C 4.793405 8.844271 0.000000 24 C 7.842941 2.537896 9.783397 0.000000 25 C 2.091282 7.716050 5.337620 8.015683 0.000000 26 C 8.968629 3.031574 11.090637 1.400532 9.218933 27 C 7.911809 3.763486 9.721583 1.400280 7.722740 28 C 9.999074 4.411666 12.189178 2.421699 10.037926 29 C 9.059587 4.946477 10.951929 2.422017 8.677979 30 C 10.040995 5.207936 12.127684 2.794162 9.793583 31 C 11.272988 6.619143 13.399379 4.229348 10.874159 32 H 4.832717 4.221108 4.846573 5.693976 5.970461 33 H 3.238965 3.841559 6.110554 4.617382 3.884532 34 H 2.644535 4.519201 5.146454 5.957291 4.136237 35 H 6.343407 4.880603 5.735320 4.918555 6.513541 36 H 6.019881 5.791773 4.337548 6.413326 6.495709 37 H 6.910551 4.657019 5.955672 5.393438 7.551910 38 H 3.704673 5.656231 5.087389 5.588682 3.184512 39 H 4.595900 7.261575 3.369160 7.389749 4.182936 40 H 4.722139 8.516187 2.161388 9.973693 6.026425 41 H 5.584103 9.420611 2.144251 9.811959 5.309024 42 H 1.080325 6.935579 4.875497 8.213577 3.150641 43 H 7.626847 1.079885 9.814522 2.942677 8.520634 44 H 3.135540 8.553141 5.900942 8.605753 1.080410 45 H 9.184323 2.744571 11.344297 2.162199 9.659396 46 H 7.222011 4.025505 8.807300 2.146580 6.913792 47 H 10.899224 5.074822 13.184702 3.404353 11.000478 48 H 9.326954 5.884770 11.093179 3.404988 8.707406 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803837 6.149329 8.073742 7.527797 8.391041 33 H 5.757520 4.828258 6.832154 6.066851 6.965466 34 H 7.023459 6.362540 8.230723 7.672628 8.517373 35 H 6.212360 4.762260 7.163721 5.942824 7.048781 36 H 7.669805 6.423038 8.738865 7.661714 8.736510 37 H 6.492487 5.654648 7.606929 6.901272 7.786387 38 H 6.948165 5.177794 7.789831 6.254138 7.489418 39 H 8.782788 6.971156 9.663789 8.044023 9.336554 40 H 11.151007 10.207377 12.381714 11.535197 12.558743 41 H 11.193703 9.449226 12.122562 10.524484 11.819390 42 H 9.270933 8.448455 10.383566 9.653849 10.558185 43 H 2.929471 4.299333 4.257900 5.300034 5.282888 44 H 9.812756 8.162269 10.524467 8.998403 10.153253 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279851 3.311399 0.000000 34 H 9.881677 2.593492 1.778245 0.000000 35 H 8.298126 3.058454 4.283805 4.731121 0.000000 36 H 10.024208 2.492585 4.743928 4.530572 1.775881 37 H 9.105283 2.474359 4.898118 4.856639 1.774419 38 H 8.656429 4.034875 2.572674 3.479112 3.481538 39 H 10.486960 4.307007 4.508510 4.617248 3.520167 40 H 13.918171 4.511759 6.141409 4.678062 6.461811 41 H 12.964744 5.797311 6.571435 6.157505 5.546184 42 H 11.838418 4.756435 3.632063 2.540607 6.742297 43 H 6.622804 5.156436 4.671916 5.293446 5.938706 44 H 11.138657 6.907502 4.774800 5.187903 7.120404 45 H 4.583631 6.828210 6.012174 7.076340 6.644625 46 H 4.597356 5.589828 4.283266 5.827570 3.960701 47 H 2.675805 8.947583 7.746716 9.088739 8.163793 48 H 2.675812 8.059968 6.517612 8.175691 6.188137 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980085 4.815713 0.000000 39 H 3.152563 4.691481 2.393584 0.000000 40 H 4.970528 6.179378 6.022945 4.948347 0.000000 41 H 4.520244 6.286875 4.733703 2.493945 4.298062 42 H 6.245941 7.042917 4.522048 5.254009 4.318824 43 H 6.830353 5.623632 6.644716 8.319404 9.355937 44 H 7.183433 8.308049 3.708358 4.557532 6.825356 45 H 7.949707 6.655143 7.500104 9.294507 11.201773 46 H 5.631568 5.100223 4.219230 5.944298 9.440560 47 H 9.706788 8.492879 8.836095 10.724627 13.291473 48 H 7.932138 7.348992 6.309542 8.009285 11.863962 41 42 43 44 45 41 H 0.000000 42 H 6.041836 0.000000 43 H 10.463815 7.606636 0.000000 44 H 5.539616 4.166563 9.360709 0.000000 45 H 11.637218 9.364727 2.295276 10.334947 0.000000 46 H 8.426095 7.827909 4.765965 7.323243 4.294920 47 H 13.175581 11.237116 4.714675 11.497275 2.454835 48 H 10.460049 10.014788 6.315964 8.904620 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292902664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871733491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3181 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000518 -0.000003437 -0.000002283 2 9 0.000000366 -0.000002272 -0.000000303 3 9 -0.000000282 0.000002024 0.000000479 4 8 -0.000000322 0.000001566 0.000000648 5 7 0.000000118 -0.000000978 0.000003214 6 7 -0.000000030 -0.000000465 -0.000001556 7 7 -0.000000223 0.000000535 0.000004087 8 7 0.000000476 -0.000000809 0.000005649 9 7 -0.000000400 0.000001929 -0.000000539 10 6 0.000000075 0.000000191 0.000000118 11 6 0.000000028 -0.000000429 -0.000001775 12 6 0.000000391 -0.000001321 0.000001568 13 6 -0.000000083 0.000000688 0.000000182 14 6 -0.000000263 0.000001143 -0.000003096 15 6 0.000000204 -0.000001204 -0.000001912 16 6 0.000000078 -0.000000548 -0.000000035 17 6 -0.000000409 0.000002402 0.000000582 18 6 0.000000227 -0.000001455 -0.000001758 19 6 0.000000008 -0.000000151 0.000000016 20 6 -0.000000475 0.000002853 0.000000693 21 6 0.000000359 -0.000001557 0.000004280 22 6 0.000000543 -0.000003302 -0.000002167 23 6 -0.000000325 0.000001563 0.000000357 24 6 0.000000136 -0.000000827 -0.000001539 25 6 0.000000004 0.000000755 0.000005544 26 6 0.000000269 -0.000001758 -0.000002062 27 6 -0.000000152 0.000000929 -0.000000873 28 6 0.000000108 -0.000001067 -0.000001802 29 6 -0.000000281 0.000001568 -0.000000507 30 6 -0.000000138 0.000000630 -0.000001045 31 6 -0.000000208 0.000001334 -0.000000778 32 1 0.000000203 -0.000001397 -0.000002151 33 1 0.000000331 -0.000001492 0.000001666 34 1 0.000000433 -0.000002560 0.000001072 35 1 -0.000000434 0.000002176 -0.000002712 36 1 -0.000000363 0.000001728 -0.000003046 37 1 -0.000000205 0.000000702 -0.000004448 38 1 -0.000000336 0.000001817 0.000001880 39 1 -0.000000536 0.000003388 0.000000788 40 1 0.000000201 -0.000001155 -0.000000185 41 1 -0.000000708 0.000004211 0.000000949 42 1 0.000000563 -0.000002871 0.000003734 43 1 0.000000726 -0.000004358 -0.000002319 44 1 -0.000000154 0.000001622 0.000006570 45 1 0.000000480 -0.000003083 -0.000002594 46 1 -0.000000295 0.000001642 -0.000000452 47 1 0.000000282 -0.000001829 -0.000002141 48 1 -0.000000503 0.000002927 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000046 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 100 107 DE= -4.55D-13 DEPred=-2.50D-11 R= 1.82D-02 Trust test= 1.82D-02 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00308 0.00353 0.00522 0.00652 Eigenvalues --- 0.00808 0.00971 0.01212 0.01483 0.01590 Eigenvalues --- 0.01784 0.01881 0.02003 0.02098 0.02102 Eigenvalues --- 0.02148 0.02158 0.02185 0.02201 0.02206 Eigenvalues --- 0.02211 0.02229 0.02238 0.02257 0.02265 Eigenvalues --- 0.02275 0.02288 0.02291 0.02319 0.02484 Eigenvalues --- 0.02522 0.02689 0.03307 0.03938 0.04054 Eigenvalues --- 0.04984 0.05257 0.05440 0.05610 0.05636 Eigenvalues --- 0.05703 0.06073 0.06548 0.06735 0.07205 Eigenvalues --- 0.07903 0.08447 0.08556 0.09314 0.12330 Eigenvalues --- 0.14628 0.15104 0.15371 0.15900 0.15986 Eigenvalues --- 0.15997 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16056 0.16096 0.16168 0.16435 0.17350 Eigenvalues --- 0.17624 0.19130 0.21440 0.21982 0.22203 Eigenvalues --- 0.22849 0.23159 0.23249 0.23975 0.24064 Eigenvalues --- 0.24373 0.24760 0.24849 0.25005 0.25350 Eigenvalues --- 0.25672 0.25893 0.26342 0.26810 0.27316 Eigenvalues --- 0.28677 0.29667 0.29714 0.31754 0.32143 Eigenvalues --- 0.32714 0.33220 0.34060 0.34513 0.34536 Eigenvalues --- 0.34614 0.34665 0.34783 0.35058 0.35242 Eigenvalues --- 0.35435 0.35491 0.35557 0.35598 0.35675 Eigenvalues --- 0.35772 0.35816 0.36043 0.36080 0.36627 Eigenvalues --- 0.36893 0.40688 0.42081 0.42338 0.42652 Eigenvalues --- 0.42946 0.43507 0.44165 0.45788 0.46155 Eigenvalues --- 0.46661 0.46854 0.47586 0.47687 0.47865 Eigenvalues --- 0.47948 0.48854 0.50213 0.50585 0.51903 Eigenvalues --- 0.52489 0.53524 0.55218 0.56361 0.61341 Eigenvalues --- 0.64236 0.66027 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.81497299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11716592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.389673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701327 2.596195 2 9 0 -3.549688 -0.999798 1.766536 3 9 0 -6.991863 -0.956871 -1.398969 4 8 0 -0.814833 0.236474 -1.265653 5 7 0 -2.119183 2.019127 0.700670 6 7 0 1.555770 -1.052689 0.249867 7 7 0 -1.848931 2.725759 -0.421604 8 7 0 -3.658754 3.572154 0.623500 9 7 0 8.633146 0.990329 -1.670472 10 6 0 -1.514148 -0.222372 -0.134590 11 6 0 -0.878717 -1.580858 0.288819 12 6 0 -1.367179 0.817518 1.004016 13 6 0 -2.998763 -0.433026 -0.467691 14 6 0 -0.818947 -2.561861 -0.886560 15 6 0 0.489498 -1.408403 0.897817 16 6 0 -3.943044 -0.806081 0.487345 17 6 0 -3.470914 -0.247508 -1.767020 18 6 0 2.659022 -0.984272 1.074838 19 6 0 -5.286139 -0.988396 0.208170 20 6 0 -4.810073 -0.419813 -2.100274 21 6 0 -3.203775 2.529765 1.300516 22 6 0 2.417583 -1.300387 2.383234 23 6 0 -5.695399 -0.787354 -1.100645 24 6 0 3.954071 -0.573985 0.498438 25 6 0 -2.799264 3.644586 -0.421983 26 6 0 5.152263 -0.726605 1.207332 27 6 0 3.990497 -0.016986 -0.785778 28 6 0 6.357692 -0.323904 0.655571 29 6 0 5.190529 0.387217 -1.349109 30 6 0 6.379746 0.236130 -0.627243 31 6 0 7.625944 0.652951 -1.204313 32 1 0 -1.530209 -1.997642 1.061675 33 1 0 -0.313027 1.081604 1.107508 34 1 0 -1.735198 0.429382 1.952606 35 1 0 -0.160318 -2.178872 -1.666822 36 1 0 -1.815099 -2.714649 -1.308498 37 1 0 -0.436393 -3.527077 -0.546693 38 1 0 -1.012713 1.183280 -1.366113 39 1 0 -2.758107 0.033300 -2.532455 40 1 0 -5.983043 -1.274847 0.985311 41 1 0 -5.163978 -0.273365 -3.113409 42 1 0 -3.613122 2.120652 2.212746 43 1 0 3.102499 -1.307212 3.218097 44 1 0 -2.866893 4.390553 -1.200601 45 1 0 5.152779 -1.174262 2.194867 46 1 0 3.064208 0.097178 -1.336089 47 1 0 7.280703 -0.446864 1.210464 48 1 0 5.210183 0.820142 -2.342783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599898 4.266377 6.292658 0.000000 5 N 5.073737 3.506612 6.083426 2.957298 0.000000 6 N 2.560114 5.326235 8.705738 3.094915 4.810879 7 N 5.960647 4.643307 6.400528 2.824591 1.353463 8 N 7.159234 4.713934 5.975958 4.773212 2.188179 9 N 9.348038 12.813863 15.748213 9.486648 11.058631 10 C 3.851067 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107308 6.372483 2.392312 3.829918 12 C 3.663065 2.940650 6.368663 2.407092 1.449619 13 C 5.014798 2.369920 4.133587 2.419612 2.855134 14 C 3.920870 4.115326 6.398707 2.823899 5.019499 15 C 1.745048 4.151705 7.838997 3.014548 4.311850 16 C 5.234239 1.352251 3.588345 3.734385 3.369537 17 C 6.251303 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247141 9.962934 4.363002 5.656117 19 C 6.542568 2.333216 2.343797 4.864672 4.395152 20 C 7.400017 4.108183 2.353820 4.133914 4.586350 21 C 5.942866 3.576961 5.813215 4.189445 1.340487 22 C 1.715562 6.006580 10.146958 5.111246 5.867917 23 C 7.497681 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622060 11.115765 5.148913 6.606780 25 C 7.097830 5.188743 6.301254 4.032986 2.089253 26 C 4.705642 8.724179 12.422787 6.530652 7.789074 27 C 4.968935 8.020886 11.039548 4.835878 6.609348 28 C 6.079628 9.992360 13.521553 7.446492 8.794842 29 C 6.287197 9.382028 12.256416 6.007833 7.765089 30 C 6.759445 10.288409 13.446886 7.222848 8.784886 31 C 8.190483 11.681279 14.707471 8.451268 10.023118 32 H 2.775281 2.360258 6.080102 3.304465 4.075739 33 H 3.334534 3.904168 7.419209 2.568647 2.075251 34 H 3.346046 2.317229 6.386492 3.352831 2.059631 35 H 4.387961 4.966487 6.945145 2.534408 5.202439 36 H 4.787585 3.924964 5.467802 3.116327 5.151491 37 H 3.827542 4.629338 7.092709 3.850251 5.928582 38 H 5.212929 4.584273 6.350714 0.972466 2.488877 39 H 6.458440 4.491683 4.493320 2.328601 3.847705 40 H 6.948982 2.570443 2.608375 5.836208 5.085341 41 H 8.352834 5.191097 2.597624 4.752809 5.391984 42 H 5.822935 3.152830 5.825078 4.845597 2.128035 43 H 2.452448 6.815653 11.105683 6.150810 6.683407 44 H 8.043886 6.190800 6.756455 4.633742 3.130106 45 H 4.439306 8.714748 12.667093 7.041148 8.081571 46 H 4.898183 7.387371 10.111357 3.882180 5.891504 47 H 6.780267 10.858744 14.518106 8.493280 9.731334 48 H 7.108245 9.845508 12.366831 6.148309 8.026193 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979974 2.254793 0.000000 9 N 7.612547 10.697912 12.767887 0.000000 10 C 3.203378 2.980928 4.424078 10.334271 0.000000 11 C 2.491426 4.471349 5.864653 10.046162 1.558375 12 C 3.551062 2.430197 3.603350 10.353224 1.548997 13 C 4.652165 3.361869 4.203303 11.780234 1.536037 14 C 3.034525 5.407030 6.926105 10.127913 2.553815 15 C 1.297424 4.929545 6.487618 8.869556 2.546985 16 C 5.509462 4.205400 4.389567 12.885799 2.574307 17 C 5.475738 3.644350 4.509955 12.167573 2.548410 18 C 1.379284 6.027048 7.802501 6.864833 4.411186 19 C 6.842338 5.099604 4.859989 14.184187 3.864219 20 C 6.815251 4.634751 4.967926 13.523808 3.842657 21 C 6.049058 2.199935 1.323606 12.300785 3.533925 22 C 2.314160 6.502316 7.984999 7.766153 4.791667 23 C 7.380632 5.253416 5.111351 14.449639 4.328432 24 C 2.458210 6.738665 8.669557 5.389340 5.515957 25 C 6.440659 1.321884 1.355362 11.802703 4.085031 26 C 3.736019 7.974269 9.821111 4.831787 6.818801 27 C 2.841327 6.461748 8.566156 4.832345 5.546832 28 C 4.873826 8.820964 10.747534 3.509327 7.912050 29 C 4.223923 7.475495 9.609621 3.509791 6.841005 30 C 5.069627 8.599515 10.651990 2.595179 7.922531 31 C 6.470770 9.730489 11.798604 1.159993 9.244014 32 H 3.327947 4.961070 5.978740 10.940127 2.140769 33 H 2.963639 2.720373 4.198928 9.368004 2.164684 34 H 3.990780 3.305019 3.917092 10.997450 2.197733 35 H 2.808370 5.334546 7.110481 9.347131 2.829927 36 H 4.068583 5.512328 6.830489 11.091605 2.771295 37 H 3.275029 6.411620 7.883657 10.194429 3.500352 38 H 3.769357 1.992636 4.082501 9.652588 1.934927 39 H 5.246925 3.540004 4.826459 11.463837 2.713404 40 H 7.577858 5.922426 5.387638 15.027214 4.725769 41 H 7.554732 5.218246 5.569399 13.929810 4.711392 42 H 6.374984 3.227743 2.152822 12.896824 3.924976 43 H 3.356716 7.350437 8.732393 7.730773 5.807824 44 H 7.161891 2.101101 2.150388 12.001383 4.923960 45 H 4.091000 8.430896 10.131178 5.633760 7.126035 46 H 2.472414 5.646649 7.817523 5.650009 4.744160 47 H 5.836491 9.802009 11.669137 3.492051 8.899942 48 H 4.856343 7.559986 9.748357 3.492512 7.153991 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532141 3.910886 3.075546 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838016 4.492072 17 C 3.567041 3.638492 1.394848 3.628274 4.912627 18 C 3.672783 4.411548 5.890144 4.293266 2.217670 19 C 4.447796 4.387818 2.448942 4.861073 5.831810 20 C 4.744613 4.798033 2.438513 4.689409 6.168575 21 C 4.829767 2.528396 3.456403 6.032857 5.414018 22 C 3.915461 4.551065 6.181982 4.770534 2.436318 23 C 5.075499 5.073332 2.792495 5.193698 6.529357 24 C 4.941009 5.523367 7.021052 5.352716 3.585949 25 C 5.612398 3.475149 4.082746 6.531269 6.171752 26 C 6.160043 6.702893 8.326531 6.588467 4.722502 27 C 5.225868 5.710030 7.008853 5.442177 4.126443 28 C 7.353914 7.816513 9.424270 7.674031 5.972481 29 C 6.587251 6.980393 8.277330 6.710053 5.511136 30 C 7.538296 7.938127 9.403704 7.727689 6.302803 31 C 8.919002 9.261752 10.705435 9.041690 7.719909 32 H 1.093369 2.820466 2.635078 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184149 2.624529 34 H 2.746417 1.088995 2.863247 4.224679 3.072345 35 H 2.167545 4.191448 3.541562 1.090542 2.755586 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163678 4.706014 4.018100 1.092474 2.726291 38 H 3.224471 2.424239 2.713669 3.780687 3.754842 39 H 3.754624 3.880245 2.130405 3.633755 4.938848 40 H 5.160706 5.067992 3.424296 5.641648 6.474509 41 H 5.625669 5.706040 3.422494 5.392158 7.024246 42 H 4.987950 2.864166 3.752793 6.272084 5.569089 43 H 4.950316 5.421684 7.181548 5.813784 3.495957 44 H 6.467532 4.458258 4.880724 7.254569 7.021155 45 H 6.338555 6.920633 8.607338 6.861642 4.845962 46 H 4.582880 5.062821 6.147751 4.727732 3.726425 47 H 8.289240 8.742262 10.415556 8.629892 6.866059 48 H 7.054420 7.379889 8.513119 7.064626 6.144329 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796698 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512212 4.146612 6.838989 4.231657 4.779705 22 C 6.655548 7.280630 1.367524 8.010967 8.550806 23 C 2.364913 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769768 1.475712 9.254052 9.142609 25 C 4.684394 4.172366 7.311613 5.295863 4.835221 26 C 9.124106 9.134303 2.510020 10.489381 10.501548 27 C 8.073697 7.529185 2.484021 9.380168 8.907312 28 C 10.313387 10.123057 3.780480 11.671355 11.503167 29 C 9.392480 8.694718 3.763646 10.680731 10.061192 30 C 10.434966 9.928167 4.269690 11.759688 11.305403 31 C 11.782698 11.147544 5.704853 13.092403 12.514315 32 H 2.751626 3.851081 4.310075 3.981716 4.821304 33 H 4.138234 4.472327 3.619667 5.461278 5.724295 34 H 2.923686 4.160109 4.698730 4.202658 5.157696 35 H 4.564429 3.834092 4.110042 5.586311 4.990230 36 H 3.375772 3.006452 5.356515 4.162734 3.855263 37 H 4.557374 4.631749 4.321668 5.525827 5.585497 38 H 3.997462 2.872392 4.913060 5.045465 4.186746 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413447 4.633243 7.090499 4.059987 5.146727 43 H 7.572834 8.317700 2.212356 8.917991 9.575038 44 H 5.568866 4.711399 8.037544 6.063867 5.265452 45 H 9.262029 9.535382 2.740325 10.627912 10.875470 46 H 7.296737 6.558379 2.673252 8.561045 7.928150 47 H 11.252752 11.158066 4.654797 12.618374 12.535892 48 H 9.717808 8.765434 4.630817 10.952212 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793438 8.844270 0.000000 24 C 7.842917 2.537895 9.783398 0.000000 25 C 2.091282 7.716055 5.337628 8.015675 0.000000 26 C 8.968612 3.031575 11.090637 1.400531 9.218935 27 C 7.911770 3.763484 9.721584 1.400280 7.722714 28 C 9.999051 4.411666 12.189179 2.421699 10.037922 29 C 9.059545 4.946476 10.951931 2.422017 8.677949 30 C 10.040960 5.207935 12.127686 2.794162 9.793565 31 C 11.272950 6.619142 13.399381 4.229348 10.874138 32 H 4.832730 4.221107 4.846570 5.693976 5.970467 33 H 3.238958 3.841561 6.110555 4.617365 3.884533 34 H 2.644532 4.519196 5.146453 5.957275 4.136236 35 H 6.343421 4.880601 5.735330 4.918558 6.513550 36 H 6.019905 5.791772 4.337557 6.413328 6.495719 37 H 6.910566 4.657017 5.955678 5.393443 7.551918 38 H 3.704684 5.656248 5.087379 5.588691 3.184521 39 H 4.595936 7.261577 3.369160 7.389753 4.182962 40 H 4.722156 8.516182 2.161388 9.973690 6.026421 41 H 5.584144 9.420612 2.144251 9.811963 5.309047 42 H 1.080325 6.935559 4.875545 8.213545 3.150641 43 H 7.626834 1.079885 9.814520 2.942676 8.520639 44 H 3.135540 8.553150 5.900946 8.605749 1.080410 45 H 9.184316 2.744573 11.344296 2.162199 9.659409 46 H 7.221964 4.025503 8.807301 2.146580 6.913754 47 H 10.899206 5.074822 13.184703 3.404353 11.000481 48 H 9.326903 5.884768 11.093182 3.404988 8.707364 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803836 6.149331 8.073741 7.527798 8.391041 33 H 5.757515 4.828224 6.832144 6.066817 6.965443 34 H 7.023451 6.362513 8.230711 7.672600 8.517352 35 H 6.212355 4.762274 7.163719 5.942838 7.048787 36 H 7.669801 6.423049 8.738863 7.661726 8.736514 37 H 6.492482 5.654667 7.606928 6.901291 7.786396 38 H 6.948180 5.177793 7.789844 6.254136 7.489424 39 H 8.782791 6.971159 9.663793 8.044028 9.336559 40 H 11.151004 10.207373 12.381710 11.535193 12.558739 41 H 11.193706 9.449233 12.122567 10.524492 11.819397 42 H 9.270906 8.448412 10.383534 9.653801 10.558142 43 H 2.929473 4.299330 4.257900 5.300031 5.282886 44 H 9.812763 8.162247 10.524469 8.998378 10.153241 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279826 3.311403 0.000000 34 H 9.881655 2.593496 1.778245 0.000000 35 H 8.298133 3.058454 4.283799 4.731119 0.000000 36 H 10.024214 2.492585 4.743927 4.530575 1.775881 37 H 9.105294 2.474359 4.898117 4.856640 1.774419 38 H 8.656433 4.034875 2.572683 3.479115 3.481533 39 H 10.486966 4.306998 4.508513 4.617250 3.520162 40 H 13.918167 4.511762 6.141407 4.678059 6.461826 41 H 12.964752 5.797304 6.571439 6.157506 5.546186 42 H 11.838371 4.756452 3.632052 2.540603 6.742315 43 H 6.622801 5.156436 4.671921 5.293443 5.938703 44 H 11.138641 6.907507 4.774803 5.187902 7.120412 45 H 4.583631 6.828206 6.012180 7.076340 6.644612 46 H 4.597357 5.589831 4.283220 5.827535 3.960726 47 H 2.675805 8.947581 7.746712 9.088732 8.163787 48 H 2.675812 8.059971 6.517570 8.175658 6.188158 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152548 4.691471 2.393577 0.000000 40 H 4.970548 6.179393 6.022936 4.948347 0.000000 41 H 4.520239 6.286870 4.733694 2.493945 4.298062 42 H 6.245973 7.042937 4.522059 5.254048 4.318858 43 H 6.830352 5.623629 6.644735 8.319407 9.355932 44 H 7.183440 8.308057 3.708366 4.557557 6.825347 45 H 7.949696 6.655128 7.500124 9.294509 11.201771 46 H 5.631586 5.100253 4.219218 5.944302 9.440555 47 H 9.706782 8.492872 8.836111 10.724631 13.291471 48 H 7.932155 7.349019 6.309532 8.009291 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041887 0.000000 43 H 10.463816 7.606612 0.000000 44 H 5.539636 4.166563 9.360719 0.000000 45 H 11.637219 9.364710 2.295282 10.334965 0.000000 46 H 8.426102 7.827861 4.765961 7.323209 4.294920 47 H 13.175585 11.237087 4.714676 11.497284 2.454835 48 H 10.460059 10.014733 6.315960 8.904582 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288683980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867515391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2358. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2221 2130. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000674 -0.000003522 -0.000002254 2 9 0.000000414 -0.000002271 -0.000000430 3 9 -0.000000456 0.000001994 0.000000419 4 8 -0.000000364 0.000001915 0.000000602 5 7 0.000000297 -0.000000794 0.000003319 6 7 -0.000000115 -0.000000466 -0.000001737 7 7 0.000000064 0.000000523 0.000004574 8 7 -0.000000076 -0.000000633 0.000005675 9 7 -0.000000234 0.000001932 -0.000000590 10 6 -0.000000213 0.000000225 0.000000257 11 6 -0.000000017 -0.000000271 -0.000001733 12 6 0.000000109 -0.000001273 0.000001468 13 6 -0.000000229 0.000000583 0.000000503 14 6 -0.000000271 0.000001198 -0.000002992 15 6 0.000000259 -0.000001217 -0.000001980 16 6 0.000000241 -0.000000478 -0.000000413 17 6 -0.000000294 0.000002350 0.000000720 18 6 0.000000274 -0.000001589 -0.000001723 19 6 0.000000059 -0.000000186 0.000000036 20 6 -0.000000464 0.000002908 0.000000573 21 6 0.000000646 -0.000002085 0.000004159 22 6 0.000000431 -0.000003193 -0.000002083 23 6 -0.000000225 0.000001530 0.000000581 24 6 0.000000080 -0.000000762 -0.000001581 25 6 0.000000162 0.000000607 0.000005179 26 6 0.000000296 -0.000001785 -0.000001967 27 6 -0.000000166 0.000000851 -0.000000754 28 6 0.000000257 -0.000000914 -0.000001987 29 6 -0.000000105 0.000001596 -0.000000605 30 6 -0.000000059 0.000000581 -0.000000960 31 6 -0.000000566 0.000001280 -0.000000674 32 1 0.000000199 -0.000001419 -0.000002180 33 1 0.000000227 -0.000001488 0.000001554 34 1 0.000000563 -0.000002546 0.000001034 35 1 -0.000000447 0.000002148 -0.000002719 36 1 -0.000000357 0.000001733 -0.000003051 37 1 -0.000000206 0.000000675 -0.000004430 38 1 -0.000000142 0.000001704 0.000001903 39 1 -0.000000635 0.000003410 0.000000793 40 1 0.000000202 -0.000001176 -0.000000204 41 1 -0.000000726 0.000004236 0.000000911 42 1 0.000000563 -0.000002878 0.000003729 43 1 0.000000694 -0.000004348 -0.000002310 44 1 -0.000000166 0.000001696 0.000006548 45 1 0.000000460 -0.000003028 -0.000002583 46 1 -0.000000338 0.000001608 -0.000000494 47 1 0.000000215 -0.000001796 -0.000002130 48 1 -0.000000516 0.000002835 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001810 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 0.000000097 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 100 108 DE= -7.73D-12 DEPred=-1.39D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00159 0.00305 0.00510 0.00562 0.00723 Eigenvalues --- 0.00880 0.00940 0.01269 0.01494 0.01626 Eigenvalues --- 0.01787 0.01886 0.02005 0.02094 0.02102 Eigenvalues --- 0.02145 0.02161 0.02179 0.02197 0.02206 Eigenvalues --- 0.02212 0.02230 0.02237 0.02256 0.02270 Eigenvalues --- 0.02277 0.02288 0.02321 0.02324 0.02486 Eigenvalues --- 0.02531 0.02698 0.03273 0.03925 0.04119 Eigenvalues --- 0.04993 0.05254 0.05421 0.05610 0.05613 Eigenvalues --- 0.05705 0.06053 0.06521 0.06701 0.07479 Eigenvalues --- 0.07858 0.08506 0.08613 0.09316 0.12370 Eigenvalues --- 0.14584 0.15054 0.15560 0.15859 0.15983 Eigenvalues --- 0.15997 0.16000 0.16004 0.16007 0.16015 Eigenvalues --- 0.16064 0.16103 0.16167 0.16480 0.17321 Eigenvalues --- 0.17655 0.19048 0.21274 0.21996 0.22217 Eigenvalues --- 0.22837 0.23004 0.23272 0.23912 0.24213 Eigenvalues --- 0.24363 0.24761 0.24865 0.24992 0.25270 Eigenvalues --- 0.25472 0.25884 0.26270 0.26781 0.27329 Eigenvalues --- 0.28627 0.29680 0.29829 0.31685 0.32110 Eigenvalues --- 0.32616 0.33064 0.34272 0.34515 0.34531 Eigenvalues --- 0.34607 0.34675 0.34892 0.35003 0.35287 Eigenvalues --- 0.35483 0.35494 0.35579 0.35615 0.35670 Eigenvalues --- 0.35755 0.35816 0.36047 0.36086 0.36558 Eigenvalues --- 0.37177 0.40651 0.42103 0.42228 0.42584 Eigenvalues --- 0.43069 0.43485 0.44047 0.45885 0.46470 Eigenvalues --- 0.46656 0.46845 0.47662 0.47799 0.47927 Eigenvalues --- 0.48138 0.48797 0.50001 0.50486 0.52090 Eigenvalues --- 0.52609 0.53595 0.55315 0.56379 0.61544 Eigenvalues --- 0.64259 0.66258 1.29089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.84914331D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59322607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83770 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89805 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21416 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00001 0.00001 3.12250 D5 -2.84315 0.00000 0.00000 -0.00001 -0.00001 -2.84316 D6 -0.75740 0.00000 0.00000 -0.00001 -0.00001 -0.75742 D7 1.35579 0.00000 0.00000 -0.00001 -0.00001 1.35578 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 0.00001 0.00001 -1.02795 D11 1.05839 -0.00000 0.00000 0.00001 0.00001 1.05840 D12 3.12153 -0.00000 0.00000 0.00001 0.00001 3.12153 D13 1.97336 -0.00000 0.00000 -0.00000 -0.00000 1.97336 D14 -2.22348 -0.00000 0.00000 -0.00000 -0.00000 -2.22348 D15 -0.16034 -0.00000 0.00000 -0.00000 -0.00000 -0.16035 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13213 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11910 0.00000 0.00000 0.00001 0.00001 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D23 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12642 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01436 D27 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 -0.00000 -0.00000 -0.92113 D31 1.25054 -0.00000 0.00000 -0.00001 -0.00001 1.25054 D32 -2.98699 -0.00000 0.00000 -0.00001 -0.00001 -2.98699 D33 -2.99194 -0.00000 0.00000 -0.00000 -0.00000 -2.99194 D34 -0.82026 -0.00000 0.00000 -0.00000 -0.00000 -0.82026 D35 1.22539 -0.00000 0.00000 -0.00000 -0.00000 1.22539 D36 1.17490 -0.00000 0.00000 -0.00000 -0.00000 1.17489 D37 -2.93662 -0.00000 0.00000 -0.00000 -0.00000 -2.93662 D38 -0.89096 -0.00000 0.00000 -0.00000 -0.00000 -0.89096 D39 1.23017 -0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85398 -0.00000 0.00000 0.00001 0.00001 -0.85397 D41 -2.96117 -0.00000 0.00000 0.00001 0.00001 -2.96116 D42 -2.99822 0.00000 0.00000 0.00000 0.00000 -2.99822 D43 1.20082 0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90638 0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 -0.00000 0.00000 0.00001 0.00001 -0.88801 D46 -2.97217 -0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20382 -0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06364 -0.00000 0.00000 0.00000 0.00000 0.06364 D50 1.14881 -0.00000 0.00000 0.00000 0.00000 1.14882 D51 -1.99922 -0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 -0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 -0.00000 -0.00000 2.16527 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98381 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07252 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93001 -0.00000 0.00000 -0.00002 -0.00002 1.92999 D64 -1.22225 -0.00000 0.00000 -0.00002 -0.00002 -1.22227 D65 -2.17096 -0.00000 0.00000 -0.00002 -0.00002 -2.17098 D66 0.95997 -0.00000 0.00000 -0.00002 -0.00002 0.95995 D67 -0.10474 -0.00000 0.00000 -0.00002 -0.00002 -0.10476 D68 3.02619 -0.00000 0.00000 -0.00002 -0.00002 3.02617 D69 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D74 0.01624 -0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13139 -0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00675 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12334 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13046 D88 0.00410 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92629 -0.00000 0.00000 -0.00010 -0.00010 -2.92639 D90 0.21693 -0.00000 0.00000 -0.00010 -0.00010 0.21683 D91 0.22997 -0.00000 0.00000 -0.00010 -0.00010 0.22987 D92 -2.90999 -0.00000 0.00000 -0.00010 -0.00010 -2.91009 D93 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00001 -0.00001 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00001 -0.00001 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12349 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000439 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-6.375431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701313 2.596188 2 9 0 -3.549692 -0.999821 1.766521 3 9 0 -6.991856 -0.956858 -1.398993 4 8 0 -0.814826 0.236508 -1.265634 5 7 0 -2.119203 2.019121 0.700708 6 7 0 1.555776 -1.052684 0.249861 7 7 0 -1.848961 2.725766 -0.421559 8 7 0 -3.658800 3.572124 0.623552 9 7 0 8.633164 0.990269 -1.670497 10 6 0 -1.514148 -0.222359 -0.134583 11 6 0 -0.878711 -1.580848 0.288806 12 6 0 -1.367189 0.817514 1.004038 13 6 0 -2.998760 -0.433015 -0.467696 14 6 0 -0.818932 -2.561832 -0.886587 15 6 0 0.489502 -1.408394 0.897810 16 6 0 -3.943044 -0.806087 0.487333 17 6 0 -3.470908 -0.247479 -1.767023 18 6 0 2.659026 -0.984266 1.074835 19 6 0 -5.286137 -0.988401 0.208150 20 6 0 -4.810066 -0.419783 -2.100284 21 6 0 -3.203802 2.529737 1.300559 22 6 0 2.417582 -1.300372 2.383232 23 6 0 -5.695394 -0.787340 -1.100663 24 6 0 3.954079 -0.573988 0.498433 25 6 0 -2.799310 3.644578 -0.421931 26 6 0 5.152257 -0.726502 1.207375 27 6 0 3.990523 -0.017109 -0.785834 28 6 0 6.357688 -0.323816 0.655609 29 6 0 5.190558 0.387079 -1.349170 30 6 0 6.379760 0.236098 -0.627258 31 6 0 7.625960 0.652903 -1.204333 32 1 0 -1.530203 -1.997646 1.061654 33 1 0 -0.313039 1.081608 1.107536 34 1 0 -1.735205 0.429362 1.952623 35 1 0 -0.160300 -2.178831 -1.666840 36 1 0 -1.815081 -2.714617 -1.308533 37 1 0 -0.436377 -3.527053 -0.546733 38 1 0 -1.012719 1.183313 -1.366084 39 1 0 -2.758100 0.033341 -2.532453 40 1 0 -5.983043 -1.274866 0.985283 41 1 0 -5.163967 -0.273320 -3.113418 42 1 0 -3.613142 2.120611 2.212786 43 1 0 3.102494 -1.307200 3.218098 44 1 0 -2.866951 4.390551 -1.200542 45 1 0 5.152761 -1.174060 2.194954 46 1 0 3.064246 0.096975 -1.336181 47 1 0 7.280687 -0.446693 1.210540 48 1 0 5.210225 0.819910 -2.342885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599882 4.266375 6.292663 0.000000 5 N 5.073717 3.506603 6.083416 2.957297 0.000000 6 N 2.560113 5.326242 8.705741 3.094915 4.810896 7 N 5.960630 4.643294 6.400505 2.824589 1.353463 8 N 7.159213 4.713912 5.975921 4.773211 2.188179 9 N 9.348041 12.813880 15.748215 9.486653 11.058686 10 C 3.851057 2.891726 5.669524 1.406728 2.467395 11 C 2.834489 3.107309 6.372486 2.392310 3.829916 12 C 3.663045 2.940647 6.368661 2.407090 1.449618 13 C 5.014793 2.369920 4.133587 2.419614 2.855129 14 C 3.920879 4.115327 6.398711 2.823899 5.019497 15 C 1.745047 4.151707 7.838999 3.014542 4.311850 16 C 5.234237 1.352251 3.588344 3.734386 3.369529 17 C 6.251299 3.613607 3.610504 2.745980 3.613071 18 C 2.534346 6.247147 9.962937 4.362996 5.656127 19 C 6.542568 2.333215 2.343797 4.864675 4.395143 20 C 7.400015 4.108183 2.353820 4.133920 4.586344 21 C 5.942843 3.576946 5.813199 4.189445 1.340487 22 C 1.715562 6.006581 10.146959 5.111232 5.867908 23 C 7.497681 3.587469 1.341101 4.989531 4.889817 24 C 3.981618 7.622070 11.115768 5.148911 6.606805 25 C 7.097811 5.188722 6.301215 4.032983 2.089252 26 C 4.705641 8.724176 12.422789 6.530638 7.789049 27 C 4.968940 8.020915 11.039554 4.835898 6.609447 28 C 6.079628 9.992361 13.521555 7.446482 8.794832 29 C 6.287202 9.382056 12.256421 6.007852 7.765189 30 C 6.759448 10.288424 13.446889 7.222852 8.784932 31 C 8.190485 11.681295 14.707473 8.451273 10.023170 32 H 2.775285 2.360260 6.080106 3.304464 4.075736 33 H 3.334514 3.904168 7.419207 2.568641 2.075251 34 H 3.346024 2.317231 6.386495 3.352829 2.059630 35 H 4.387966 4.966489 6.945151 2.534410 5.202440 36 H 4.787594 3.924965 5.467806 3.116326 5.151486 37 H 3.827560 4.629338 7.092711 3.850251 5.928580 38 H 5.212915 4.584269 6.350709 0.972466 2.488878 39 H 6.458436 4.491683 4.493319 2.328610 3.847707 40 H 6.948985 2.570444 2.608373 5.836210 5.085332 41 H 8.352833 5.191097 2.597625 4.752815 5.391979 42 H 5.822911 3.152820 5.825073 4.845598 2.128035 43 H 2.452446 6.815653 11.105682 6.150795 6.683396 44 H 8.043868 6.190776 6.756405 4.633737 3.130105 45 H 4.439303 8.714734 12.667098 7.041127 8.081500 46 H 4.898191 7.387414 10.111365 3.882222 5.891664 47 H 6.780265 10.858737 14.518107 8.493264 9.731295 48 H 7.108251 9.845546 12.366836 6.148339 8.026337 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.979992 2.254794 0.000000 9 N 7.612545 10.697978 12.767967 0.000000 10 C 3.203385 2.980922 4.424071 10.334284 0.000000 11 C 2.491426 4.471345 5.864645 10.046157 1.558375 12 C 3.551077 2.430197 3.603349 10.353262 1.548998 13 C 4.652169 3.361855 4.203286 11.780243 1.536038 14 C 3.034515 5.407024 6.926095 10.127885 2.553815 15 C 1.297424 4.929546 6.487618 8.869556 2.546984 16 C 5.509467 4.205384 4.389542 12.885811 2.574306 17 C 5.475740 3.644335 4.509936 12.167575 2.548411 18 C 1.379284 6.027062 7.802517 6.864834 4.411188 19 C 6.842342 5.099584 4.859957 14.184195 3.864219 20 C 6.815254 4.634732 4.967899 13.523808 3.842659 21 C 6.049074 2.199935 1.323605 12.300849 3.533921 22 C 2.314159 6.502311 7.984993 7.766158 4.791661 23 C 7.380636 5.253394 5.111317 14.449642 4.328433 24 C 2.458209 6.738697 8.669591 5.389341 5.515964 25 C 6.440679 1.321884 1.355362 11.802784 4.085023 26 C 3.736027 7.974248 9.821087 4.831787 6.818795 27 C 2.841315 6.461860 8.566277 4.832344 5.546860 28 C 4.873832 8.820960 10.747530 3.509327 7.912048 29 C 4.223914 7.475610 9.609749 3.509790 6.841032 30 C 5.069626 8.599570 10.652055 2.595179 7.922543 31 C 6.470768 9.730551 11.798678 1.159993 9.244026 32 H 3.327947 4.961064 5.978729 10.940124 2.140768 33 H 2.963660 2.720376 4.198931 9.368049 2.164683 34 H 3.990792 3.305019 3.917090 10.997485 2.197735 35 H 2.808357 5.334545 7.110477 9.347096 2.829929 36 H 4.068574 5.512317 6.830473 11.091574 2.771293 37 H 3.275018 6.411615 7.883647 10.194391 3.500351 38 H 3.769367 1.992635 4.082501 9.652615 1.934926 39 H 5.246928 3.539995 4.826450 11.463837 2.713407 40 H 7.577863 5.922407 5.387604 15.027226 4.725769 41 H 7.554733 5.218227 5.569373 13.929806 4.711393 42 H 6.374998 3.227743 2.152821 12.896882 3.924975 43 H 3.356717 7.350430 8.732386 7.730785 5.807817 44 H 7.161912 2.101101 2.150388 12.001475 4.923949 45 H 4.091017 8.430830 10.131099 5.633758 7.126020 46 H 2.472393 5.646829 7.817708 5.650008 4.744207 47 H 5.836500 9.801975 11.669096 3.492052 8.899933 48 H 4.856330 7.560152 9.748540 3.492511 7.154028 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528211 0.000000 14 C 1.532141 3.910887 3.075546 0.000000 15 C 1.507525 2.900561 3.870910 2.495294 0.000000 16 C 3.166987 3.088381 1.393892 3.838018 4.492074 17 C 3.567042 3.638492 1.394847 3.628275 4.912627 18 C 3.672783 4.411556 5.890146 4.293260 2.217670 19 C 4.447797 4.387816 2.448941 4.861076 5.831812 20 C 4.744615 4.798033 2.438513 4.689412 6.168576 21 C 4.829762 2.528395 3.456395 6.032851 5.414017 22 C 3.915461 4.551056 6.181979 4.770537 2.436318 23 C 5.075501 5.073331 2.792495 5.193701 6.529359 24 C 4.941009 5.523387 7.021057 5.352704 3.585949 25 C 5.612390 3.475147 4.082725 6.531258 6.171752 26 C 6.160052 6.702872 8.326528 6.588490 4.722509 27 C 5.225856 5.710106 7.008871 5.442116 4.126437 28 C 7.353920 7.816505 9.424270 7.674044 5.972485 29 C 6.587240 6.980466 8.277347 6.709994 5.511132 30 C 7.538293 7.938160 9.403712 7.727666 6.302803 31 C 8.918998 9.261788 10.705444 9.041663 7.719908 32 H 1.093369 2.820465 2.635080 2.149386 2.110277 33 H 2.842354 1.091645 3.462447 4.184150 2.624532 34 H 2.746418 1.088995 2.863251 4.224680 3.072345 35 H 2.167545 4.191450 3.541564 1.090542 2.755584 36 H 2.171109 4.245532 2.704405 1.092563 3.447501 37 H 2.163677 4.706014 4.018099 1.092474 2.726293 38 H 3.224470 2.424240 2.713665 3.780686 3.754841 39 H 3.754626 3.880249 2.130405 3.633754 4.938848 40 H 5.160708 5.067990 3.424297 5.641651 6.474513 41 H 5.625671 5.706040 3.422494 5.392160 7.024247 42 H 4.987947 2.864165 3.752793 6.272082 5.569087 43 H 4.950316 5.421673 7.181544 5.813788 3.495956 44 H 6.467523 4.458256 4.880699 7.254556 7.021155 45 H 6.338575 6.920577 8.607331 6.861700 4.845976 46 H 4.582857 5.062945 6.147780 4.727627 3.726414 47 H 8.289251 8.742232 10.415551 8.629924 6.866066 48 H 7.054402 7.379991 8.513142 7.064539 6.144321 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630554 6.796698 0.000000 19 C 1.383864 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512198 4.146605 6.839000 4.231640 4.779695 22 C 6.655548 7.280627 1.367525 8.010968 8.550804 23 C 2.364913 2.384077 8.635271 1.385968 1.384972 24 C 7.900541 7.769770 1.475712 9.254058 9.142611 25 C 4.684368 4.172341 7.311630 5.295830 4.835188 26 C 9.124105 9.134302 2.510021 10.489380 10.501550 27 C 8.073718 7.529193 2.484022 9.380183 8.907316 28 C 10.313388 10.123056 3.780482 11.671356 11.503168 29 C 9.392501 8.694726 3.763647 10.680745 10.061196 30 C 10.434977 9.928170 4.269691 11.759696 11.305405 31 C 11.782709 11.147546 5.704853 13.092411 12.514316 32 H 2.751629 3.851083 4.310076 3.981719 4.821308 33 H 4.138234 4.472326 3.619679 5.461276 5.724293 34 H 2.923690 4.160113 4.698737 4.202661 5.157700 35 H 4.564432 3.834095 4.110032 5.586315 4.990235 36 H 3.375773 3.006450 5.356509 4.162736 3.855264 37 H 4.557374 4.631748 4.321663 5.525827 5.585499 38 H 3.997458 2.872388 4.913064 5.045459 4.186742 39 H 3.350797 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647418 1.082440 3.409951 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413442 4.633245 7.090507 4.059980 5.146727 43 H 7.572833 8.317695 2.212358 8.917990 9.575035 44 H 5.568836 4.711368 8.037562 6.063827 5.265410 45 H 9.262022 9.535380 2.740329 10.627909 10.875473 46 H 7.296769 6.558392 2.673253 8.561068 7.928157 47 H 11.252748 11.158063 4.654798 12.618371 12.535892 48 H 9.717836 8.765444 4.630818 10.952232 10.099600 21 22 23 24 25 21 C 0.000000 22 C 6.887807 0.000000 23 C 4.793423 8.844270 0.000000 24 C 7.842944 2.537898 9.783402 0.000000 25 C 2.091281 7.716051 5.337592 8.015711 0.000000 26 C 8.968584 3.031569 11.090638 1.400532 9.218915 27 C 7.911876 3.763495 9.721592 1.400280 7.722836 28 C 9.999041 4.411664 12.189181 2.421699 10.037920 29 C 9.059654 4.946485 10.951939 2.422017 8.678079 30 C 10.041012 5.207940 12.127690 2.794163 9.793631 31 C 11.273009 6.619147 13.399385 4.229348 10.874213 32 H 4.832723 4.221110 4.846574 5.693976 5.970457 33 H 3.238958 3.841553 6.110553 4.617391 3.884537 34 H 2.644530 4.519187 5.146457 5.957292 4.136235 35 H 6.343420 4.880600 5.735335 4.918540 6.513544 36 H 6.019896 5.791775 4.337560 6.413316 6.495701 37 H 6.910560 4.657026 5.955679 5.393428 7.551908 38 H 3.704685 5.656239 5.087374 5.588704 3.184519 39 H 4.595936 7.261573 3.369159 7.389754 4.182946 40 H 4.722138 8.516186 2.161388 9.973698 6.026388 41 H 5.584135 9.420610 2.144251 9.811963 5.309015 42 H 1.080325 6.935548 4.875541 8.213568 3.150640 43 H 7.626822 1.079885 9.814519 2.942681 8.520634 44 H 3.135539 8.553148 5.900900 8.605789 1.080410 45 H 9.184237 2.744559 11.344298 2.162200 9.659337 46 H 7.222130 4.025518 8.807313 2.146580 6.913944 47 H 10.899163 5.074816 13.184702 3.404354 11.000445 48 H 9.327060 5.884780 11.093191 3.404988 8.707552 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788808 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435185 32 H 6.803845 6.149321 8.073748 7.527789 8.391039 33 H 5.757490 4.828320 6.832134 6.066906 6.965483 34 H 7.023429 6.362582 8.230701 7.672667 8.517382 35 H 6.212377 4.762199 7.163729 5.942767 7.048758 36 H 7.669823 6.422990 8.738875 7.661667 8.736490 37 H 6.492519 5.654584 7.606949 6.901212 7.786367 38 H 6.948166 5.177850 7.789838 6.254192 7.489447 39 H 8.782791 6.971165 9.663793 8.044032 9.336560 40 H 11.151006 10.207391 12.381713 11.535211 12.558750 41 H 11.193708 9.449231 12.122567 10.524489 11.819396 42 H 9.270875 8.448509 10.383520 9.653901 10.558188 43 H 2.929461 4.299349 4.257897 5.300050 5.282897 44 H 9.812746 8.162376 10.524472 8.998518 10.153314 45 H 1.084260 3.402122 2.131748 3.872906 3.385107 46 H 3.392283 1.083460 3.871828 2.146050 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157632 48 H 3.872867 2.147715 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797725 0.000000 33 H 8.279869 3.311405 0.000000 34 H 9.881688 2.593496 1.778245 0.000000 35 H 8.298100 3.058455 4.283801 4.731122 0.000000 36 H 10.024186 2.492587 4.743927 4.530576 1.775881 37 H 9.105259 2.474358 4.898120 4.856640 1.774419 38 H 8.656458 4.034874 2.572682 3.479116 3.481534 39 H 10.486966 4.307000 4.508515 4.617256 3.520164 40 H 13.918178 4.511766 6.141406 4.678062 6.461830 41 H 12.964749 5.797307 6.571437 6.157511 5.546191 42 H 11.838424 4.756447 3.632050 2.540601 6.742316 43 H 6.622812 5.156437 4.671910 5.293431 5.938703 44 H 11.138725 6.907495 4.774808 5.187901 7.120405 45 H 4.583629 6.828226 6.012112 7.076282 6.644670 46 H 4.597355 5.589813 4.283376 5.827645 3.960596 47 H 2.675806 8.947592 7.746676 9.088700 8.163817 48 H 2.675811 8.059955 6.517694 8.175752 6.188054 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980069 4.815709 0.000000 39 H 3.152544 4.691469 2.393576 0.000000 40 H 4.970551 6.179395 6.022931 4.948346 0.000000 41 H 4.520240 6.286871 4.733689 2.493944 4.298061 42 H 6.245970 7.042932 4.522062 5.254055 4.318850 43 H 6.830355 5.623639 6.644724 8.319402 9.355934 44 H 7.183418 8.308044 3.708363 4.557534 6.825307 45 H 7.949752 6.655215 7.500089 9.294510 11.201768 46 H 5.631486 5.100114 4.219320 5.944310 9.440582 47 H 9.706812 8.492921 8.836090 10.724630 13.291469 48 H 7.932067 7.348902 6.309614 8.009297 11.863981 41 42 43 44 45 41 H 0.000000 42 H 6.041888 0.000000 43 H 10.463813 7.606597 0.000000 44 H 5.539591 4.166562 9.360716 0.000000 45 H 11.637225 9.364627 2.295244 10.334895 0.000000 46 H 8.426100 7.828013 4.765987 7.323406 4.294921 47 H 13.175586 11.237040 4.714664 11.497251 2.454832 48 H 10.460054 10.014878 6.315985 8.904785 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627177 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291010014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869841069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1512 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000583 -0.000003352 -0.000002054 2 9 0.000000471 -0.000002351 -0.000000126 3 9 -0.000000461 0.000002033 0.000000369 4 8 -0.000000926 0.000001870 0.000000260 5 7 -0.000000003 -0.000000717 0.000004032 6 7 -0.000000464 -0.000000855 -0.000001576 7 7 -0.000000509 0.000000631 0.000004155 8 7 0.000000767 -0.000000813 0.000005543 9 7 -0.000000465 0.000001849 -0.000000473 10 6 0.000000299 0.000000275 0.000000139 11 6 0.000000128 -0.000000425 -0.000001686 12 6 0.000000269 -0.000001553 0.000001417 13 6 0.000000033 0.000000541 0.000001037 14 6 -0.000000312 0.000001288 -0.000002838 15 6 0.000000445 -0.000001155 -0.000002448 16 6 0.000000565 -0.000000306 -0.000000637 17 6 -0.000000674 0.000002298 0.000000135 18 6 0.000000588 -0.000001092 -0.000001424 19 6 -0.000000664 -0.000000173 -0.000000465 20 6 -0.000000159 0.000002898 0.000000571 21 6 0.000000175 -0.000001955 0.000004267 22 6 0.000000405 -0.000003431 -0.000002291 23 6 -0.000000129 0.000001392 0.000001041 24 6 0.000000122 -0.000000850 -0.000001614 25 6 0.000000126 0.000001135 0.000004955 26 6 0.000000011 -0.000001790 -0.000002154 27 6 -0.000000147 0.000000791 -0.000000405 28 6 0.000000254 -0.000000933 -0.000002157 29 6 -0.000000191 0.000001684 -0.000000689 30 6 -0.000000298 0.000000426 -0.000000652 31 6 0.000000109 0.000001545 -0.000001032 32 1 0.000000168 -0.000001599 -0.000002059 33 1 0.000000359 -0.000001489 0.000001563 34 1 0.000000488 -0.000002543 0.000001093 35 1 -0.000000501 0.000002145 -0.000002644 36 1 -0.000000462 0.000001677 -0.000003128 37 1 -0.000000182 0.000000644 -0.000004449 38 1 -0.000000122 0.000001719 0.000001868 39 1 -0.000000411 0.000003526 0.000000875 40 1 0.000000333 -0.000001130 -0.000000152 41 1 -0.000000693 0.000004206 0.000001003 42 1 0.000000633 -0.000003012 0.000003715 43 1 0.000000760 -0.000004363 -0.000002324 44 1 -0.000000166 0.000001682 0.000006587 45 1 0.000000449 -0.000003127 -0.000002561 46 1 -0.000000392 0.000001684 -0.000000495 47 1 0.000000246 -0.000001819 -0.000002177 48 1 -0.000000455 0.000002894 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006587 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000567 RMS 0.000000152 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 18 100 109 DE= 3.41D-11 DEPred=-6.38D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00198 0.00304 0.00419 0.00525 0.00650 Eigenvalues --- 0.00840 0.00947 0.01218 0.01493 0.01600 Eigenvalues --- 0.01782 0.01882 0.02001 0.02088 0.02101 Eigenvalues --- 0.02148 0.02158 0.02185 0.02201 0.02205 Eigenvalues --- 0.02212 0.02229 0.02239 0.02258 0.02264 Eigenvalues --- 0.02276 0.02288 0.02304 0.02319 0.02485 Eigenvalues --- 0.02525 0.02675 0.03235 0.03896 0.04170 Eigenvalues --- 0.04991 0.05263 0.05435 0.05612 0.05642 Eigenvalues --- 0.05703 0.06076 0.06543 0.06769 0.07172 Eigenvalues --- 0.07876 0.08521 0.08540 0.09319 0.12399 Eigenvalues --- 0.14546 0.15223 0.15338 0.15864 0.15982 Eigenvalues --- 0.15994 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16054 0.16100 0.16161 0.16446 0.17335 Eigenvalues --- 0.17671 0.19007 0.21368 0.21989 0.22176 Eigenvalues --- 0.22843 0.23114 0.23233 0.23976 0.24075 Eigenvalues --- 0.24320 0.24727 0.24848 0.24998 0.25247 Eigenvalues --- 0.25495 0.25901 0.26273 0.26810 0.27320 Eigenvalues --- 0.28648 0.29415 0.29691 0.31723 0.32023 Eigenvalues --- 0.32595 0.33286 0.34109 0.34510 0.34538 Eigenvalues --- 0.34608 0.34667 0.34789 0.35087 0.35269 Eigenvalues --- 0.35459 0.35491 0.35569 0.35600 0.35673 Eigenvalues --- 0.35757 0.35800 0.36047 0.36074 0.36727 Eigenvalues --- 0.36978 0.40683 0.42143 0.42291 0.42752 Eigenvalues --- 0.43011 0.43530 0.43991 0.45834 0.46034 Eigenvalues --- 0.46647 0.46851 0.47621 0.47726 0.47881 Eigenvalues --- 0.47947 0.48722 0.50106 0.50509 0.51867 Eigenvalues --- 0.52563 0.53583 0.55259 0.56355 0.61355 Eigenvalues --- 0.64270 0.66122 1.28815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.26819023D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64150 0.35850 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89805 -0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 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0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.487274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701310 2.596194 2 9 0 -3.549692 -0.999827 1.766524 3 9 0 -6.991855 -0.956871 -1.398994 4 8 0 -0.814831 0.236499 -1.265637 5 7 0 -2.119197 2.019126 0.700700 6 7 0 1.555774 -1.052687 0.249863 7 7 0 -1.848935 2.725774 -0.421562 8 7 0 -3.658787 3.572133 0.623523 9 7 0 8.633158 0.990285 -1.670495 10 6 0 -1.514150 -0.222362 -0.134582 11 6 0 -0.878714 -1.580850 0.288816 12 6 0 -1.367189 0.817516 1.004035 13 6 0 -2.998761 -0.433019 -0.467692 14 6 0 -0.818942 -2.561843 -0.886570 15 6 0 0.489501 -1.408396 0.897815 16 6 0 -3.943045 -0.806093 0.487335 17 6 0 -3.470909 -0.247483 -1.767020 18 6 0 2.659025 -0.984266 1.074836 19 6 0 -5.286138 -0.988411 0.208151 20 6 0 -4.810065 -0.419791 -2.100282 21 6 0 -3.203805 2.529742 1.300533 22 6 0 2.417584 -1.300371 2.383234 23 6 0 -5.695394 -0.787351 -1.100662 24 6 0 3.954076 -0.573986 0.498433 25 6 0 -2.799280 3.644589 -0.421946 26 6 0 5.152260 -0.726539 1.207356 27 6 0 3.990513 -0.017065 -0.785816 28 6 0 6.357690 -0.323848 0.655590 29 6 0 5.190547 0.387127 -1.349152 30 6 0 6.379755 0.236107 -0.627258 31 6 0 7.625954 0.652916 -1.204332 32 1 0 -1.530204 -1.997642 1.061669 33 1 0 -0.313039 1.081606 1.107534 34 1 0 -1.735210 0.429369 1.952620 35 1 0 -0.160316 -2.178847 -1.666830 36 1 0 -1.815094 -2.714632 -1.308508 37 1 0 -0.436384 -3.527061 -0.546711 38 1 0 -1.012708 1.183307 -1.366084 39 1 0 -2.758100 0.033341 -2.532448 40 1 0 -5.983042 -1.274877 0.985285 41 1 0 -5.163967 -0.273328 -3.113415 42 1 0 -3.613161 2.120613 2.212752 43 1 0 3.102497 -1.307194 3.218099 44 1 0 -2.866906 4.390566 -1.200555 45 1 0 5.152769 -1.174131 2.194920 46 1 0 3.064231 0.097048 -1.336149 47 1 0 7.280694 -0.446755 1.210508 48 1 0 5.210209 0.819990 -2.342853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599887 4.266376 6.292658 0.000000 5 N 5.073720 3.506619 6.083426 2.957297 0.000000 6 N 2.560114 5.326241 8.705738 3.094917 4.810893 7 N 5.960626 4.643317 6.400537 2.824592 1.353463 8 N 7.159220 4.713934 5.975935 4.773203 2.188179 9 N 9.348040 12.813878 15.748211 9.486653 11.058671 10 C 3.851059 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107303 6.372484 2.392313 3.829917 12 C 3.663049 2.940654 6.368663 2.407092 1.449619 13 C 5.014795 2.369919 4.133588 2.419612 2.855134 14 C 3.920877 4.115313 6.398701 2.823903 5.019498 15 C 1.745048 4.151706 7.838998 3.014545 4.311851 16 C 5.234239 1.352251 3.588345 3.734384 3.369541 17 C 6.251301 3.613608 3.610504 2.745974 3.613071 18 C 2.534346 6.247147 9.962936 4.362998 5.656124 19 C 6.542570 2.333216 2.343797 4.864673 4.395156 20 C 7.400017 4.108183 2.353820 4.133914 4.586347 21 C 5.942853 3.576960 5.813196 4.189438 1.340487 22 C 1.715562 6.006583 10.146960 5.111236 5.867909 23 C 7.497683 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622069 11.115766 5.148913 6.606798 25 C 7.097812 5.188749 6.301250 4.032980 2.089253 26 C 4.705642 8.724181 12.422788 6.530644 7.789060 27 C 4.968938 8.020908 11.039549 4.835892 6.609414 28 C 6.079628 9.992364 13.521553 7.446486 8.794838 29 C 6.287201 9.382050 12.256416 6.007847 7.765157 30 C 6.759447 10.288423 13.446886 7.222852 8.784919 31 C 8.190485 11.681294 14.707470 8.451273 10.023155 32 H 2.775283 2.360251 6.080107 3.304466 4.075737 33 H 3.334513 3.904172 7.419209 2.568646 2.075250 34 H 3.346032 2.317235 6.386494 3.352831 2.059631 35 H 4.387968 4.966476 6.945135 2.534412 5.202441 36 H 4.787590 3.924947 5.467794 3.116334 5.151491 37 H 3.827555 4.629326 7.092705 3.850255 5.928582 38 H 5.212911 4.584277 6.350720 0.972466 2.488876 39 H 6.458437 4.491683 4.493319 2.328601 3.847698 40 H 6.948985 2.570443 2.608375 5.836208 5.085346 41 H 8.352835 5.191097 2.597624 4.752809 5.391979 42 H 5.822928 3.152822 5.825048 4.845588 2.128035 43 H 2.452447 6.815657 11.105685 6.150799 6.683397 44 H 8.043866 6.190807 6.756454 4.633737 3.130107 45 H 4.439304 8.714743 12.667096 7.041135 8.081527 46 H 4.898188 7.387401 10.111358 3.882208 5.891609 47 H 6.780266 10.858743 14.518105 8.493270 9.731311 48 H 7.108248 9.845536 12.366830 6.148330 8.026289 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979988 2.254792 0.000000 9 N 7.612547 10.697945 12.767942 0.000000 10 C 3.203384 2.980930 4.424069 10.334282 0.000000 11 C 2.491426 4.471350 5.864645 10.046160 1.558375 12 C 3.551077 2.430196 3.603349 10.353255 1.548997 13 C 4.652168 3.361874 4.203288 11.780240 1.536037 14 C 3.034520 5.407034 6.926093 10.127899 2.553816 15 C 1.297424 4.929543 6.487618 8.869556 2.546985 16 C 5.509465 4.205409 4.389557 12.885809 2.574306 17 C 5.475739 3.644354 4.509930 12.167572 2.548410 18 C 1.379284 6.027048 7.802513 6.864834 4.411188 19 C 6.842341 5.099614 4.859976 14.184193 3.864219 20 C 6.815251 4.634756 4.967898 13.523804 3.842657 21 C 6.049074 2.199935 1.323606 12.300838 3.533916 22 C 2.314160 6.502300 7.984996 7.766156 4.791662 23 C 7.380634 5.253424 5.111329 14.449639 4.328432 24 C 2.458210 6.738676 8.669581 5.389341 5.515962 25 C 6.440670 1.321884 1.355363 11.802747 4.085028 26 C 3.736024 7.974244 9.821099 4.831787 6.818798 27 C 2.841320 6.461811 8.566234 4.832345 5.546852 28 C 4.873830 8.820950 10.747535 3.509326 7.912050 29 C 4.223918 7.475560 9.609704 3.509791 6.841024 30 C 5.069627 8.599540 10.652034 2.595179 7.922540 31 C 6.470769 9.730519 11.798655 1.159993 9.244024 32 H 3.327947 4.961070 5.978731 10.940126 2.140769 33 H 2.963658 2.720368 4.198931 9.368042 2.164683 34 H 3.990795 3.305019 3.917093 10.997483 2.197734 35 H 2.808365 5.334551 7.110471 9.347116 2.829927 36 H 4.068579 5.512335 6.830473 11.091592 2.771296 37 H 3.275020 6.411623 7.883647 10.194405 3.500352 38 H 3.769358 1.992637 4.082494 9.652598 1.934928 39 H 5.246926 3.540002 4.826432 11.463833 2.713404 40 H 7.577860 5.922438 5.387629 15.027223 4.725769 41 H 7.554731 5.218249 5.569367 13.929802 4.711392 42 H 6.375002 3.227743 2.152822 12.896882 3.924966 43 H 3.356717 7.350418 8.732389 7.730780 5.807819 44 H 7.161900 2.101101 2.150388 12.001425 4.923957 45 H 4.091011 8.430842 10.131132 5.633759 7.126026 46 H 2.472402 5.646758 7.817640 5.650009 4.744192 47 H 5.836497 9.801975 11.669115 3.492051 8.899937 48 H 4.856335 7.560085 9.748475 3.492512 7.154017 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910887 3.075543 0.000000 15 C 1.507525 2.900562 3.870909 2.495294 0.000000 16 C 3.166983 3.088384 1.393891 3.838006 4.492073 17 C 3.567044 3.638490 1.394848 3.628276 4.912627 18 C 3.672784 4.411557 5.890146 4.293265 2.217670 19 C 4.447794 4.387820 2.448942 4.861064 5.831811 20 C 4.744615 4.798032 2.438513 4.689409 6.168575 21 C 4.829760 2.528396 3.456388 6.032846 5.414020 22 C 3.915461 4.551059 6.181980 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193692 6.529358 24 C 4.941010 5.523385 7.021055 5.352711 3.585949 25 C 5.612394 3.475148 4.082741 6.531265 6.171750 26 C 6.160050 6.702884 8.326529 6.588484 4.722507 27 C 5.225862 5.710085 7.008864 5.442142 4.126439 28 C 7.353919 7.816514 9.424270 7.674042 5.972484 29 C 6.587245 6.980446 8.277341 6.710019 5.511134 30 C 7.538295 7.938154 9.403709 7.727678 6.302803 31 C 8.919001 9.261782 10.705441 9.041677 7.719909 32 H 1.093370 2.820462 2.635081 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184151 2.624531 34 H 2.746417 1.088995 2.863248 4.224677 3.072349 35 H 2.167545 4.191451 3.541556 1.090542 2.755587 36 H 2.171109 4.245533 2.704403 1.092563 3.447502 37 H 2.163678 4.706013 4.018098 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780692 3.754836 39 H 3.754629 3.880242 2.130405 3.633763 4.938848 40 H 5.160703 5.067994 3.424296 5.641636 6.474511 41 H 5.625672 5.706037 3.422494 5.392159 7.024246 42 H 4.987941 2.864166 3.752773 6.272069 5.569093 43 H 4.950316 5.421676 7.181545 5.813788 3.495956 44 H 6.467529 4.458257 4.880722 7.254566 7.021152 45 H 6.338568 6.920601 8.607334 6.861680 4.845971 46 H 4.582867 5.062906 6.147769 4.727669 3.726418 47 H 8.289247 8.742247 10.415553 8.629915 6.866064 48 H 7.054410 7.379961 8.513134 7.064575 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630553 6.796697 0.000000 19 C 1.383865 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146590 6.839003 4.231644 4.779682 22 C 6.655550 7.280627 1.367524 8.010969 8.550804 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900539 7.769767 1.475712 9.254057 9.142608 25 C 4.684396 4.172354 7.311618 5.295864 4.835210 26 C 9.124107 9.134301 2.510020 10.489382 10.501547 27 C 8.073711 7.529188 2.484021 9.380178 8.907311 28 C 10.313390 10.123054 3.780481 11.671357 11.503165 29 C 9.392494 8.694720 3.763646 10.680740 10.061190 30 C 10.434974 9.928167 4.269691 11.759694 11.305400 31 C 11.782707 11.147542 5.704853 13.092409 12.514312 32 H 2.751626 3.851087 4.310075 3.981718 4.821311 33 H 4.138236 4.472325 3.619677 5.461280 5.724293 34 H 2.923690 4.160109 4.698741 4.202661 5.157696 35 H 4.564419 3.834088 4.110042 5.586300 4.990224 36 H 3.375759 3.006456 5.356514 4.162720 3.855264 37 H 4.557366 4.631752 4.321665 5.525818 5.585499 38 H 3.997467 2.872396 4.913053 5.045470 4.186751 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413428 4.633217 7.090518 4.059963 5.146697 43 H 7.572835 8.317696 2.212357 8.917993 9.575035 44 H 5.568869 4.711390 8.037545 6.063871 5.265444 45 H 9.262026 9.535380 2.740327 10.627912 10.875470 46 H 7.296757 6.558384 2.673253 8.561060 7.928150 47 H 11.252751 11.158062 4.654798 12.618374 12.535889 48 H 9.717827 8.765437 4.630818 10.952225 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887817 0.000000 23 C 4.793418 8.844271 0.000000 24 C 7.842943 2.537897 9.783399 0.000000 25 C 2.091282 7.716044 5.337624 8.015691 0.000000 26 C 8.968605 3.031571 11.090637 1.400532 9.218914 27 C 7.911845 3.763490 9.721587 1.400280 7.722785 28 C 9.999056 4.411665 12.189179 2.421699 10.037912 29 C 9.059623 4.946481 10.951933 2.422017 8.678024 30 C 10.041004 5.207939 12.127687 2.794163 9.793599 31 C 11.272999 6.619145 13.399381 4.229348 10.874178 32 H 4.832721 4.221108 4.846574 5.693976 5.970464 33 H 3.238962 3.841553 6.110555 4.617387 3.884532 34 H 2.644534 4.519195 5.146455 5.957294 4.136237 35 H 6.343413 4.880605 5.735320 4.918553 6.513546 36 H 6.019890 5.791775 4.337550 6.413324 6.495715 37 H 6.910557 4.657023 5.955674 5.393433 7.551915 38 H 3.704678 5.656231 5.087385 5.588690 3.184516 39 H 4.595913 7.261572 3.369160 7.389750 4.182945 40 H 4.722147 8.516186 2.161388 9.973695 6.026425 41 H 5.584118 9.420609 2.144251 9.811960 5.309033 42 H 1.080325 6.935566 4.875516 8.213576 3.150642 43 H 7.626833 1.079885 9.814521 2.942679 8.520626 44 H 3.135540 8.553136 5.900944 8.605762 1.080410 45 H 9.184276 2.744565 11.344298 2.162200 9.659355 46 H 7.222075 4.025512 8.807306 2.146580 6.913868 47 H 10.899190 5.074819 13.184701 3.404353 11.000449 48 H 9.327011 5.884776 11.093185 3.404988 8.707477 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149326 8.073745 7.527793 8.391040 33 H 5.757503 4.828293 6.832143 6.066882 6.965476 34 H 7.023445 6.362565 8.230714 7.672652 8.517380 35 H 6.212375 4.762233 7.163732 5.942800 7.048775 36 H 7.669818 6.423017 8.738875 7.661694 8.736504 37 H 6.492505 5.654614 7.606941 6.901241 7.786378 38 H 6.948161 5.177821 7.789830 6.254164 7.489430 39 H 8.782788 6.971158 9.663789 8.044026 9.336555 40 H 11.151007 10.207385 12.381714 11.535205 12.558747 41 H 11.193704 9.449227 12.122563 10.524484 11.819391 42 H 9.270906 8.448487 10.383546 9.653880 10.558190 43 H 2.929466 4.299341 4.257898 5.300042 5.282893 44 H 9.812738 8.162317 10.524455 8.998452 10.153272 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279862 3.311399 0.000000 34 H 9.881686 2.593492 1.778245 0.000000 35 H 8.298119 3.058454 4.283804 4.731121 0.000000 36 H 10.024202 2.492585 4.743929 4.530572 1.775881 37 H 9.105272 2.474359 4.898118 4.856639 1.774419 38 H 8.656441 4.034876 2.572677 3.479113 3.481537 39 H 10.486961 4.307006 4.508510 4.617249 3.520164 40 H 13.918175 4.511761 6.141409 4.678063 6.461813 41 H 12.964744 5.797311 6.571436 6.157506 5.546182 42 H 11.838425 4.756440 3.632059 2.540606 6.742303 43 H 6.622808 5.156436 4.671909 5.293439 5.938708 44 H 11.138678 6.907505 4.774801 5.187903 7.120409 45 H 4.583630 6.828218 6.012139 7.076311 6.644655 46 H 4.597356 5.589820 4.283328 5.827613 3.960650 47 H 2.675805 8.947588 7.746694 9.088720 8.163812 48 H 2.675811 8.059962 6.517659 8.175727 6.188099 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980084 4.815713 0.000000 39 H 3.152562 4.691480 2.393579 0.000000 40 H 4.970531 6.179382 6.022942 4.948347 0.000000 41 H 4.520244 6.286874 4.733698 2.493945 4.298062 42 H 6.245951 7.042923 4.522053 5.254023 4.318838 43 H 6.830355 5.623636 6.644716 8.319401 9.355936 44 H 7.183439 8.308054 3.708363 4.557541 6.825354 45 H 7.949734 6.655183 7.500092 9.294507 11.201770 46 H 5.631529 5.100165 4.219276 5.944303 9.440572 47 H 9.706805 8.492903 8.836088 10.724626 13.291471 48 H 7.932106 7.348945 6.309578 8.009289 11.863973 41 42 43 44 45 41 H 0.000000 42 H 6.041855 0.000000 43 H 10.463813 7.606619 0.000000 44 H 5.539623 4.166564 9.360702 0.000000 45 H 11.637221 9.364678 2.295259 10.334906 0.000000 46 H 8.426096 7.827968 4.765977 7.323323 4.294920 47 H 13.175582 11.237079 4.714669 11.497246 2.454834 48 H 10.460049 10.014840 6.315975 8.904697 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287615088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866446260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2664. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3029 381. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 104. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000531 -0.000003462 -0.000002312 2 9 0.000000390 -0.000002248 -0.000000367 3 9 -0.000000266 0.000002011 0.000000499 4 8 -0.000000209 0.000001557 0.000000649 5 7 0.000000263 -0.000000941 0.000003226 6 7 0.000000158 -0.000000360 -0.000001677 7 7 0.000000039 0.000000675 0.000003680 8 7 0.000000455 -0.000000860 0.000005751 9 7 -0.000000242 0.000001978 -0.000000625 10 6 0.000000079 0.000000167 0.000000111 11 6 0.000000076 -0.000000491 -0.000001784 12 6 0.000000397 -0.000001473 0.000001548 13 6 0.000000033 0.000000783 0.000000068 14 6 -0.000000266 0.000001170 -0.000003082 15 6 0.000000097 -0.000001226 -0.000001753 16 6 -0.000000064 -0.000000653 0.000000303 17 6 -0.000000527 0.000002418 0.000000416 18 6 0.000000218 -0.000001537 -0.000001825 19 6 -0.000000026 -0.000000158 0.000000022 20 6 -0.000000507 0.000002848 0.000000772 21 6 -0.000000024 -0.000001260 0.000004230 22 6 0.000000507 -0.000003230 -0.000002152 23 6 -0.000000260 0.000001625 0.000000205 24 6 0.000000073 -0.000000782 -0.000001521 25 6 -0.000000074 0.000000419 0.000005810 26 6 0.000000297 -0.000001752 -0.000001966 27 6 -0.000000176 0.000000878 -0.000000874 28 6 0.000000157 -0.000000967 -0.000001824 29 6 -0.000000180 0.000001530 -0.000000539 30 6 0.000000013 0.000000684 -0.000001149 31 6 -0.000000594 0.000001195 -0.000000591 32 1 0.000000164 -0.000001365 -0.000002162 33 1 0.000000338 -0.000001454 0.000001628 34 1 0.000000414 -0.000002596 0.000001148 35 1 -0.000000424 0.000002176 -0.000002732 36 1 -0.000000366 0.000001747 -0.000003034 37 1 -0.000000220 0.000000720 -0.000004426 38 1 -0.000000323 0.000001863 0.000001947 39 1 -0.000000575 0.000003344 0.000000802 40 1 0.000000209 -0.000001161 -0.000000171 41 1 -0.000000696 0.000004202 0.000000979 42 1 0.000000619 -0.000002849 0.000003746 43 1 0.000000723 -0.000004356 -0.000002327 44 1 -0.000000139 0.000001566 0.000006571 45 1 0.000000464 -0.000003011 -0.000002604 46 1 -0.000000288 0.000001572 -0.000000487 47 1 0.000000252 -0.000001772 -0.000002107 48 1 -0.000000522 0.000002832 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001805 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 0.000000105 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 100 110 DE= -7.32D-11 DEPred=-3.49D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00301 0.00458 0.00582 0.00659 Eigenvalues --- 0.00858 0.00932 0.01202 0.01508 0.01639 Eigenvalues --- 0.01791 0.01890 0.02008 0.02084 0.02101 Eigenvalues --- 0.02149 0.02162 0.02183 0.02197 0.02205 Eigenvalues --- 0.02215 0.02230 0.02241 0.02256 0.02266 Eigenvalues --- 0.02278 0.02287 0.02318 0.02336 0.02491 Eigenvalues --- 0.02579 0.02686 0.03179 0.03899 0.04172 Eigenvalues --- 0.04992 0.05237 0.05499 0.05611 0.05651 Eigenvalues --- 0.05769 0.06051 0.06504 0.06793 0.07512 Eigenvalues --- 0.07878 0.08518 0.08533 0.09357 0.12423 Eigenvalues --- 0.14541 0.15310 0.15458 0.15976 0.15980 Eigenvalues --- 0.15998 0.16000 0.16005 0.16011 0.16014 Eigenvalues --- 0.16065 0.16119 0.16290 0.16430 0.17347 Eigenvalues --- 0.17639 0.19106 0.21990 0.22060 0.22774 Eigenvalues --- 0.22934 0.23104 0.23282 0.23975 0.24180 Eigenvalues --- 0.24476 0.24752 0.24883 0.25100 0.25393 Eigenvalues --- 0.25882 0.25981 0.26570 0.26833 0.27359 Eigenvalues --- 0.28733 0.29449 0.29710 0.31826 0.32309 Eigenvalues --- 0.32646 0.34082 0.34483 0.34528 0.34540 Eigenvalues --- 0.34668 0.34780 0.34866 0.35196 0.35414 Eigenvalues --- 0.35491 0.35579 0.35594 0.35646 0.35714 Eigenvalues --- 0.35787 0.35909 0.36059 0.36105 0.36958 Eigenvalues --- 0.38428 0.40836 0.42128 0.42607 0.42844 Eigenvalues --- 0.43439 0.44125 0.44370 0.45779 0.46179 Eigenvalues --- 0.46775 0.46940 0.47623 0.47811 0.47902 Eigenvalues --- 0.48677 0.49348 0.50291 0.51358 0.52033 Eigenvalues --- 0.52823 0.53618 0.56025 0.56486 0.61307 Eigenvalues --- 0.65290 0.66936 1.29858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.32757973D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34807 0.65193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55767 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.463409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701309 2.596189 2 9 0 -3.549693 -0.999823 1.766523 3 9 0 -6.991858 -0.956868 -1.398993 4 8 0 -0.814833 0.236501 -1.265640 5 7 0 -2.119199 2.019123 0.700703 6 7 0 1.555775 -1.052688 0.249860 7 7 0 -1.848949 2.725770 -0.421562 8 7 0 -3.658781 3.572140 0.623549 9 7 0 8.633161 0.990279 -1.670492 10 6 0 -1.514150 -0.222362 -0.134586 11 6 0 -0.878713 -1.580851 0.288808 12 6 0 -1.367188 0.817513 1.004033 13 6 0 -2.998762 -0.433019 -0.467695 14 6 0 -0.818938 -2.561840 -0.886582 15 6 0 0.489500 -1.408397 0.897809 16 6 0 -3.943045 -0.806091 0.487334 17 6 0 -3.470911 -0.247485 -1.767023 18 6 0 2.659025 -0.984265 1.074834 19 6 0 -5.286139 -0.988408 0.208151 20 6 0 -4.810067 -0.419791 -2.100283 21 6 0 -3.203795 2.529745 1.300553 22 6 0 2.417580 -1.300370 2.383232 23 6 0 -5.695395 -0.787349 -1.100662 24 6 0 3.954077 -0.573987 0.498433 25 6 0 -2.799288 3.644591 -0.421932 26 6 0 5.152256 -0.726516 1.207368 27 6 0 3.990519 -0.017090 -0.785827 28 6 0 6.357687 -0.323827 0.655603 29 6 0 5.190553 0.387099 -1.349162 30 6 0 6.379757 0.236104 -0.627256 31 6 0 7.625957 0.652911 -1.204330 32 1 0 -1.530204 -1.997646 1.061659 33 1 0 -0.313038 1.081605 1.107530 34 1 0 -1.735206 0.429363 1.952618 35 1 0 -0.160311 -2.178840 -1.666839 36 1 0 -1.815090 -2.714628 -1.308522 37 1 0 -0.436380 -3.527059 -0.546726 38 1 0 -1.012716 1.183308 -1.366088 39 1 0 -2.758102 0.033337 -2.532452 40 1 0 -5.983043 -1.274872 0.985286 41 1 0 -5.163969 -0.273330 -3.113417 42 1 0 -3.613141 2.120618 2.212777 43 1 0 3.102492 -1.307193 3.218098 44 1 0 -2.866921 4.390567 -1.200541 45 1 0 5.152762 -1.174087 2.194941 46 1 0 3.064240 0.097005 -1.336169 47 1 0 7.280688 -0.446715 1.210530 48 1 0 5.210219 0.819944 -2.342871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599886 4.266377 6.292658 0.000000 5 N 5.073714 3.506611 6.083424 2.957299 0.000000 6 N 2.560114 5.326242 8.705741 3.094920 4.810895 7 N 5.960625 4.643305 6.400523 2.824592 1.353463 8 N 7.159209 4.713930 5.975951 4.773213 2.188179 9 N 9.348041 12.813880 15.748216 9.486658 11.058677 10 C 3.851056 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107308 6.372485 2.392312 3.829918 12 C 3.663043 2.940651 6.368663 2.407092 1.449619 13 C 5.014791 2.369920 4.133588 2.419612 2.855133 14 C 3.920880 4.115322 6.398706 2.823901 5.019499 15 C 1.745048 4.151708 7.838998 3.014546 4.311850 16 C 5.234235 1.352251 3.588345 3.734385 3.369536 17 C 6.251298 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247147 9.962936 4.363001 5.656123 19 C 6.542567 2.333216 2.343797 4.864672 4.395151 20 C 7.400013 4.108183 2.353820 4.133914 4.586349 21 C 5.942841 3.576958 5.813212 4.189446 1.340487 22 C 1.715562 6.006580 10.146957 5.111237 5.867904 23 C 7.497679 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622069 11.115768 5.148917 6.606800 25 C 7.097807 5.188740 6.301247 4.032987 2.089253 26 C 4.705642 8.724177 12.422789 6.530645 7.789050 27 C 4.968939 8.020913 11.039554 4.835901 6.609431 28 C 6.079628 9.992362 13.521555 7.446489 8.794831 29 C 6.287202 9.382054 12.256422 6.007855 7.765174 30 C 6.759448 10.288424 13.446890 7.222857 8.784924 31 C 8.190485 11.681295 14.707474 8.451278 10.023161 32 H 2.775283 2.360258 6.080106 3.304466 4.075738 33 H 3.334509 3.904171 7.419209 2.568645 2.075251 34 H 3.346022 2.317233 6.386495 3.352830 2.059631 35 H 4.387970 4.966484 6.945141 2.534410 5.202441 36 H 4.787593 3.924959 5.467800 3.116331 5.151491 37 H 3.827560 4.629336 7.092709 3.850253 5.928582 38 H 5.212912 4.584274 6.350714 0.972466 2.488878 39 H 6.458434 4.491683 4.493319 2.328601 3.847705 40 H 6.948982 2.570443 2.608375 5.836207 5.085340 41 H 8.352831 5.191097 2.597624 4.752809 5.391982 42 H 5.822911 3.152828 5.825077 4.845597 2.128035 43 H 2.452446 6.815652 11.105681 6.150800 6.683391 44 H 8.043863 6.190796 6.756445 4.633743 3.130106 45 H 4.439304 8.714736 12.667096 7.041134 8.081507 46 H 4.898190 7.387410 10.111364 3.882221 5.891640 47 H 6.780266 10.858738 14.518107 8.493271 9.731297 48 H 7.108250 9.845543 12.366837 6.148340 8.026316 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.979990 2.254792 0.000000 9 N 7.612547 10.697962 12.767947 0.000000 10 C 3.203385 2.980927 4.424077 10.334285 0.000000 11 C 2.491426 4.471349 5.864651 10.046160 1.558375 12 C 3.551076 2.430197 3.603350 10.353257 1.548997 13 C 4.652169 3.361866 4.203301 11.780244 1.536037 14 C 3.034518 5.407031 6.926103 10.127895 2.553815 15 C 1.297424 4.929545 6.487619 8.869556 2.546985 16 C 5.509467 4.205397 4.389563 12.885811 2.574307 17 C 5.475740 3.644347 4.509951 12.167577 2.548410 18 C 1.379284 6.027055 7.802509 6.864834 4.411188 19 C 6.842343 5.099600 4.859984 14.184196 3.864220 20 C 6.815253 4.634747 4.967921 13.523809 3.842657 21 C 6.049074 2.199935 1.323606 12.300838 3.533924 22 C 2.314159 6.502303 7.984986 7.766157 4.791661 23 C 7.380636 5.253411 5.111345 14.449644 4.328432 24 C 2.458210 6.738686 8.669580 5.389341 5.515964 25 C 6.440676 1.321884 1.355362 11.802762 4.085031 26 C 3.736026 7.974244 9.821082 4.831787 6.818796 27 C 2.841318 6.461838 8.566253 4.832345 5.546858 28 C 4.873831 8.820953 10.747521 3.509327 7.912049 29 C 4.223917 7.475588 9.609723 3.509790 6.841030 30 C 5.069627 8.599555 10.652037 2.595179 7.922543 31 C 6.470769 9.730535 11.798659 1.159993 9.244026 32 H 3.327947 4.961068 5.978737 10.940125 2.140769 33 H 2.963657 2.720372 4.198928 9.368043 2.164683 34 H 3.990791 3.305019 3.917092 10.997481 2.197734 35 H 2.808364 5.334549 7.110481 9.347111 2.829927 36 H 4.068578 5.512329 6.830486 11.091587 2.771296 37 H 3.275018 6.411621 7.883655 10.194399 3.500352 38 H 3.769365 1.992637 4.082503 9.652610 1.934927 39 H 5.246927 3.540001 4.826457 11.463839 2.713404 40 H 7.577862 5.922423 5.387632 15.027226 4.725769 41 H 7.554733 5.218241 5.569393 13.929808 4.711392 42 H 6.374999 3.227743 2.152822 12.896875 3.924975 43 H 3.356717 7.350421 8.732376 7.730782 5.807817 44 H 7.161908 2.101101 2.150388 12.001446 4.923959 45 H 4.091014 8.430832 10.131102 5.633759 7.126022 46 H 2.472397 5.646799 7.817676 5.650009 4.744202 47 H 5.836499 9.801972 11.669092 3.492051 8.899935 48 H 4.856333 7.560123 9.748507 3.492512 7.154025 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838013 4.492073 17 C 3.567042 3.638491 1.394848 3.628274 4.912626 18 C 3.672784 4.411554 5.890146 4.293265 2.217670 19 C 4.447797 4.387819 2.448942 4.861071 5.831812 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829765 2.528396 3.456402 6.032855 5.414018 22 C 3.915461 4.551054 6.181978 4.770539 2.436318 23 C 5.075500 5.073333 2.792495 5.193696 6.529358 24 C 4.941010 5.523383 7.021057 5.352709 3.585949 25 C 5.612397 3.475148 4.082743 6.531269 6.171753 26 C 6.160052 6.702875 8.326529 6.588491 4.722508 27 C 5.225859 5.710095 7.008869 5.442130 4.126438 28 C 7.353920 7.816506 9.424270 7.674047 5.972485 29 C 6.587243 6.980455 8.277347 6.710009 5.511133 30 C 7.538295 7.938155 9.403712 7.727675 6.302803 31 C 8.919001 9.261783 10.705444 9.041673 7.719909 32 H 1.093369 2.820464 2.635080 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184150 2.624530 34 H 2.746417 1.088995 2.863249 4.224677 3.072345 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424239 2.713670 3.780689 3.754839 39 H 3.754626 3.880245 2.130405 3.633757 4.938847 40 H 5.160706 5.067992 3.424296 5.641645 6.474512 41 H 5.625670 5.706039 3.422494 5.392158 7.024246 42 H 4.987948 2.864166 3.752793 6.272081 5.569089 43 H 4.950316 5.421670 7.181543 5.813790 3.495956 44 H 6.467532 4.458258 4.880720 7.254569 7.021155 45 H 6.338572 6.920584 8.607332 6.861694 4.845974 46 H 4.582863 5.062927 6.147777 4.727648 3.726416 47 H 8.289250 8.742235 10.415552 8.629923 6.866065 48 H 7.054406 7.379977 8.513141 7.064558 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796698 0.000000 19 C 1.383865 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512210 4.146610 6.838997 4.231654 4.779703 22 C 6.655547 7.280626 1.367524 8.010967 8.550802 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900540 7.769770 1.475712 9.254058 9.142610 25 C 4.684390 4.172361 7.311621 5.295857 4.835214 26 C 9.124105 9.134302 2.510021 10.489381 10.501549 27 C 8.073716 7.529193 2.484022 9.380182 8.907316 28 C 10.313389 10.123057 3.780481 11.671357 11.503168 29 C 9.392499 8.694726 3.763647 10.680745 10.061196 30 C 10.434976 9.928171 4.269691 11.759696 11.305405 31 C 11.782709 11.147547 5.704854 13.092412 12.514317 32 H 2.751628 3.851084 4.310075 3.981719 4.821308 33 H 4.138235 4.472325 3.619674 5.461279 5.724293 34 H 2.923690 4.160111 4.698735 4.202662 5.157698 35 H 4.564425 3.834089 4.110041 5.586307 4.990226 36 H 3.375768 3.006453 5.356514 4.162729 3.855263 37 H 4.557373 4.631749 4.321665 5.525825 5.585498 38 H 3.997463 2.872392 4.913060 5.045465 4.186747 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413446 4.633243 7.090506 4.059986 5.146727 43 H 7.572832 8.317694 2.212358 8.917990 9.575033 44 H 5.568861 4.711394 8.037551 6.063860 5.265444 45 H 9.262022 9.535380 2.740328 10.627910 10.875472 46 H 7.296766 6.558391 2.673253 8.561067 7.928156 47 H 11.252748 11.158063 4.654798 12.618372 12.535891 48 H 9.717834 8.765445 4.630818 10.952232 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887804 0.000000 23 C 4.793435 8.844269 0.000000 24 C 7.842938 2.537897 9.783401 0.000000 25 C 2.091282 7.716042 5.337621 8.015697 0.000000 26 C 8.968585 3.031570 11.090638 1.400532 9.218908 27 C 7.911858 3.763493 9.721592 1.400280 7.722811 28 C 9.999039 4.411664 12.189181 2.421699 10.037909 29 C 9.059636 4.946483 10.951939 2.422017 8.678051 30 C 10.041002 5.207940 12.127691 2.794163 9.793611 31 C 11.272998 6.619146 13.399386 4.229348 10.874192 32 H 4.832727 4.221108 4.846573 5.693976 5.970465 33 H 3.238958 3.841549 6.110554 4.617385 3.884533 34 H 2.644532 4.519186 5.146456 5.957290 4.136236 35 H 6.343421 4.880606 5.735326 4.918551 6.513551 36 H 6.019902 5.791776 4.337555 6.413323 6.495718 37 H 6.910564 4.657026 5.955677 5.393431 7.551918 38 H 3.704686 5.656235 5.087379 5.588699 3.184523 39 H 4.595935 7.261571 3.369160 7.389753 4.182958 40 H 4.722153 8.516184 2.161388 9.973696 6.026415 41 H 5.584142 9.420608 2.144251 9.811963 5.309040 42 H 1.080325 6.935547 4.875544 8.213565 3.150641 43 H 7.626817 1.079885 9.814517 2.942680 8.520622 44 H 3.135540 8.553137 5.900937 8.605772 1.080410 45 H 9.184245 2.744562 11.344297 2.162200 9.659337 46 H 7.222104 4.025515 8.807313 2.146580 6.913911 47 H 10.899165 5.074817 13.184702 3.404353 11.000438 48 H 9.327036 5.884778 11.093192 3.404988 8.707517 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803843 6.149324 8.073746 7.527792 8.391040 33 H 5.757491 4.828305 6.832134 6.066893 6.965476 34 H 7.023431 6.362572 8.230703 7.672658 8.517378 35 H 6.212382 4.762219 7.163736 5.942787 7.048772 36 H 7.669824 6.423006 8.738879 7.661684 8.736501 37 H 6.492515 5.654598 7.606947 6.901226 7.786373 38 H 6.948164 5.177839 7.789835 6.254181 7.489441 39 H 8.782790 6.971164 9.663792 8.044032 9.336561 40 H 11.151005 10.207389 12.381713 11.535210 12.558749 41 H 11.193707 9.449232 12.122567 10.524490 11.819397 42 H 9.270880 8.448495 10.383522 9.653887 10.558182 43 H 2.929463 4.299346 4.257897 5.300046 5.282895 44 H 9.812735 8.162348 10.524456 8.998485 10.153289 45 H 1.084261 3.402121 2.131748 3.872906 3.385107 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279862 3.311402 0.000000 34 H 9.881684 2.593493 1.778245 0.000000 35 H 8.298115 3.058454 4.283802 4.731120 0.000000 36 H 10.024198 2.492585 4.743928 4.530574 1.775881 37 H 9.105267 2.474359 4.898118 4.856639 1.774419 38 H 8.656452 4.034875 2.572680 3.479115 3.481535 39 H 10.486967 4.307001 4.508512 4.617251 3.520161 40 H 13.918178 4.511764 6.141408 4.678063 6.461821 41 H 12.964751 5.797308 6.571436 6.157508 5.546183 42 H 11.838417 4.756448 3.632052 2.540604 6.742314 43 H 6.622810 5.156435 4.671905 5.293429 5.938709 44 H 11.138698 6.907506 4.774803 5.187902 7.120413 45 H 4.583630 6.828221 6.012119 7.076290 6.644669 46 H 4.597356 5.589817 4.283353 5.827629 3.960624 47 H 2.675806 8.947590 7.746679 9.088704 8.163821 48 H 2.675811 8.059959 6.517676 8.175739 6.188079 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152553 4.691473 2.393577 0.000000 40 H 4.970542 6.179391 6.022936 4.948347 0.000000 41 H 4.520241 6.286871 4.733693 2.493945 4.298062 42 H 6.245970 7.042934 4.522061 5.254048 4.318857 43 H 6.830357 5.623639 6.644720 8.319400 9.355931 44 H 7.183440 8.308057 3.708368 4.557552 6.825340 45 H 7.949747 6.655203 7.500091 9.294509 11.201767 46 H 5.631510 5.100137 4.219303 5.944309 9.440579 47 H 9.706813 8.492915 8.836090 10.724629 13.291469 48 H 7.932089 7.348922 6.309601 8.009297 11.863980 41 42 43 44 45 41 H 0.000000 42 H 6.041886 0.000000 43 H 10.463811 7.606596 0.000000 44 H 5.539626 4.166563 9.360702 0.000000 45 H 11.637223 9.364639 2.295250 10.334892 0.000000 46 H 8.426101 7.827991 4.765982 7.323370 4.294920 47 H 13.175586 11.237046 4.714666 11.497240 2.454833 48 H 10.460056 10.014858 6.315980 8.904744 4.956934 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627177 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9284513080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8863344545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2814 2624. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000587 -0.000003488 -0.000002296 2 9 0.000000402 -0.000002256 -0.000000421 3 9 -0.000000361 0.000001999 0.000000457 4 8 -0.000000251 0.000001785 0.000000632 5 7 0.000000355 -0.000000957 0.000003263 6 7 0.000000072 -0.000000420 -0.000001677 7 7 0.000000042 0.000000559 0.000004221 8 7 0.000000177 -0.000000688 0.000005630 9 7 -0.000000308 0.000001953 -0.000000577 10 6 -0.000000137 0.000000255 0.000000175 11 6 0.000000044 -0.000000408 -0.000001727 12 6 0.000000191 -0.000001292 0.000001475 13 6 -0.000000136 0.000000641 0.000000369 14 6 -0.000000273 0.000001178 -0.000003043 15 6 0.000000119 -0.000001245 -0.000001839 16 6 0.000000082 -0.000000547 -0.000000135 17 6 -0.000000374 0.000002380 0.000000611 18 6 0.000000279 -0.000001563 -0.000001775 19 6 0.000000093 -0.000000155 0.000000055 20 6 -0.000000534 0.000002864 0.000000647 21 6 0.000000374 -0.000001716 0.000004131 22 6 0.000000505 -0.000003180 -0.000002169 23 6 -0.000000255 0.000001564 0.000000427 24 6 0.000000080 -0.000000785 -0.000001557 25 6 0.000000000 0.000000557 0.000005539 26 6 0.000000235 -0.000001812 -0.000002028 27 6 -0.000000174 0.000000898 -0.000000747 28 6 0.000000217 -0.000001067 -0.000001805 29 6 -0.000000325 0.000001643 -0.000000600 30 6 -0.000000132 0.000000600 -0.000000990 31 6 -0.000000291 0.000001313 -0.000000767 32 1 0.000000203 -0.000001398 -0.000002172 33 1 0.000000275 -0.000001484 0.000001588 34 1 0.000000491 -0.000002549 0.000001074 35 1 -0.000000434 0.000002158 -0.000002729 36 1 -0.000000363 0.000001743 -0.000003038 37 1 -0.000000215 0.000000693 -0.000004422 38 1 -0.000000242 0.000001743 0.000001912 39 1 -0.000000585 0.000003378 0.000000788 40 1 0.000000196 -0.000001162 -0.000000190 41 1 -0.000000716 0.000004209 0.000000931 42 1 0.000000577 -0.000002866 0.000003773 43 1 0.000000712 -0.000004349 -0.000002326 44 1 -0.000000142 0.000001628 0.000006565 45 1 0.000000481 -0.000003102 -0.000002625 46 1 -0.000000298 0.000001667 -0.000000459 47 1 0.000000266 -0.000001852 -0.000002157 48 1 -0.000000511 0.000002932 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000049 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= 6.18D-11 DEPred=-4.46D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00306 0.00469 0.00537 0.00585 Eigenvalues --- 0.00749 0.00865 0.01230 0.01488 0.01612 Eigenvalues --- 0.01790 0.01883 0.02003 0.02087 0.02101 Eigenvalues --- 0.02129 0.02160 0.02170 0.02188 0.02205 Eigenvalues --- 0.02207 0.02223 0.02232 0.02254 0.02269 Eigenvalues --- 0.02277 0.02286 0.02307 0.02321 0.02470 Eigenvalues --- 0.02506 0.02686 0.03206 0.03881 0.03944 Eigenvalues --- 0.04741 0.05070 0.05317 0.05539 0.05613 Eigenvalues --- 0.05659 0.05785 0.06102 0.06754 0.07232 Eigenvalues --- 0.07749 0.08527 0.08691 0.09315 0.12431 Eigenvalues --- 0.14381 0.14689 0.15545 0.15793 0.15983 Eigenvalues --- 0.15992 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16070 0.16093 0.16140 0.16455 0.17168 Eigenvalues --- 0.17776 0.18859 0.21001 0.22009 0.22190 Eigenvalues --- 0.22806 0.23087 0.23259 0.23838 0.24106 Eigenvalues --- 0.24423 0.24719 0.24857 0.24984 0.25250 Eigenvalues --- 0.25426 0.25911 0.26223 0.26886 0.27357 Eigenvalues --- 0.28534 0.29700 0.29847 0.31000 0.31887 Eigenvalues --- 0.32548 0.32698 0.34219 0.34515 0.34540 Eigenvalues --- 0.34592 0.34687 0.34800 0.34989 0.35232 Eigenvalues --- 0.35477 0.35493 0.35591 0.35619 0.35683 Eigenvalues --- 0.35715 0.35833 0.36016 0.36061 0.36598 Eigenvalues --- 0.37036 0.40713 0.41997 0.42143 0.42686 Eigenvalues --- 0.43088 0.43512 0.44210 0.45798 0.46328 Eigenvalues --- 0.46663 0.46850 0.47631 0.47770 0.47841 Eigenvalues --- 0.48105 0.48824 0.50127 0.50478 0.52149 Eigenvalues --- 0.52698 0.53627 0.55220 0.56466 0.61531 Eigenvalues --- 0.63586 0.65773 1.28684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.57412292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69418 0.30582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 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0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 -0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 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0.00000 0.00000 -0.00076 D25 3.13552 0.00000 -0.00000 0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 -0.00000 -0.00000 -0.00000 -3.13409 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 -0.00000 0.00000 -0.00000 -0.92113 D31 1.25054 -0.00000 -0.00000 0.00000 -0.00000 1.25054 D32 -2.98699 0.00000 -0.00000 0.00000 -0.00000 -2.98699 D33 -2.99194 -0.00000 -0.00000 0.00000 0.00000 -2.99194 D34 -0.82027 -0.00000 -0.00000 0.00000 -0.00000 -0.82027 D35 1.22539 0.00000 -0.00000 0.00000 0.00000 1.22539 D36 1.17489 0.00000 -0.00000 0.00000 0.00000 1.17489 D37 -2.93662 -0.00000 -0.00000 0.00000 -0.00000 -2.93662 D38 -0.89096 0.00000 -0.00000 0.00000 0.00000 -0.89096 D39 1.23017 -0.00000 -0.00000 0.00000 0.00000 1.23017 D40 -0.85397 0.00000 -0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 -0.00000 -0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 -0.00000 0.00000 0.00000 -2.99822 D43 1.20082 0.00000 -0.00000 0.00000 0.00000 1.20082 D44 -0.90637 -0.00000 -0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 -0.00000 -0.00000 0.00000 0.00000 -0.88801 D46 -2.97216 -0.00000 -0.00000 0.00000 0.00000 -2.97216 D47 1.20383 -0.00000 -0.00000 0.00000 0.00000 1.20383 D48 -3.07151 0.00000 -0.00000 0.00000 0.00000 -3.07151 D49 0.06364 0.00000 -0.00000 0.00000 -0.00000 0.06364 D50 1.14881 0.00000 -0.00000 0.00000 -0.00000 1.14881 D51 -1.99922 0.00000 -0.00000 0.00000 -0.00000 -1.99922 D52 -0.96988 -0.00000 -0.00000 0.00000 -0.00000 -0.96988 D53 2.16527 -0.00000 -0.00000 0.00000 -0.00000 2.16527 D54 1.11856 0.00000 -0.00000 0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 -0.00000 -0.98382 D56 -3.07151 0.00000 -0.00000 0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 -0.00000 0.00000 0.00000 -1.07252 D58 3.10829 -0.00000 -0.00000 0.00000 0.00000 3.10829 D59 1.02060 -0.00000 -0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 -0.00000 0.00000 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-0.00000 -0.00164 D79 0.00288 0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92637 0.00000 0.00001 0.00000 0.00001 -2.92636 D90 0.21685 0.00000 0.00001 0.00000 0.00001 0.21686 D91 0.22989 0.00000 0.00001 0.00000 0.00001 0.22990 D92 -2.91008 0.00000 0.00001 0.00000 0.00001 -2.91007 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.974021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701308 2.596190 2 9 0 -3.549691 -0.999822 1.766524 3 9 0 -6.991858 -0.956865 -1.398990 4 8 0 -0.814831 0.236501 -1.265639 5 7 0 -2.119198 2.019123 0.700702 6 7 0 1.555775 -1.052689 0.249860 7 7 0 -1.848948 2.725769 -0.421564 8 7 0 -3.658787 3.572132 0.623540 9 7 0 8.633161 0.990281 -1.670490 10 6 0 -1.514149 -0.222362 -0.134585 11 6 0 -0.878713 -1.580851 0.288809 12 6 0 -1.367187 0.817514 1.004034 13 6 0 -2.998761 -0.433018 -0.467694 14 6 0 -0.818938 -2.561840 -0.886581 15 6 0 0.489501 -1.408397 0.897810 16 6 0 -3.943044 -0.806089 0.487335 17 6 0 -3.470910 -0.247484 -1.767022 18 6 0 2.659025 -0.984266 1.074834 19 6 0 -5.286138 -0.988405 0.208153 20 6 0 -4.810068 -0.419789 -2.100281 21 6 0 -3.203799 2.529741 1.300547 22 6 0 2.417581 -1.300369 2.383233 23 6 0 -5.695395 -0.787347 -1.100659 24 6 0 3.954077 -0.573987 0.498433 25 6 0 -2.799292 3.644585 -0.421938 26 6 0 5.152258 -0.726524 1.207365 27 6 0 3.990518 -0.017084 -0.785824 28 6 0 6.357689 -0.323834 0.655600 29 6 0 5.190553 0.387106 -1.349158 30 6 0 6.379758 0.236104 -0.627255 31 6 0 7.625958 0.652912 -1.204329 32 1 0 -1.530204 -1.997646 1.061660 33 1 0 -0.313037 1.081606 1.107530 34 1 0 -1.735204 0.429365 1.952619 35 1 0 -0.160311 -2.178841 -1.666839 36 1 0 -1.815090 -2.714628 -1.308520 37 1 0 -0.436381 -3.527059 -0.546725 38 1 0 -1.012714 1.183308 -1.366087 39 1 0 -2.758103 0.033338 -2.532451 40 1 0 -5.983042 -1.274869 0.985288 41 1 0 -5.163970 -0.273328 -3.113415 42 1 0 -3.613146 2.120614 2.212771 43 1 0 3.102493 -1.307190 3.218099 44 1 0 -2.866926 4.390560 -1.200549 45 1 0 5.152764 -1.174101 2.194935 46 1 0 3.064239 0.097016 -1.336164 47 1 0 7.280690 -0.446727 1.210525 48 1 0 5.210218 0.819956 -2.342865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599885 4.266376 6.292659 0.000000 5 N 5.073713 3.506610 6.083421 2.957298 0.000000 6 N 2.560114 5.326242 8.705741 3.094919 4.810896 7 N 5.960624 4.643304 6.400521 2.824591 1.353463 8 N 7.159210 4.713924 5.975935 4.773208 2.188179 9 N 9.348040 12.813878 15.748216 9.486657 11.058676 10 C 3.851056 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372485 2.392312 3.829917 12 C 3.663042 2.940650 6.368662 2.407091 1.449619 13 C 5.014791 2.369920 4.133587 2.419612 2.855131 14 C 3.920880 4.115321 6.398706 2.823901 5.019498 15 C 1.745048 4.151706 7.838998 3.014545 4.311850 16 C 5.234235 1.352251 3.588345 3.734385 3.369534 17 C 6.251298 3.613608 3.610504 2.745976 3.613072 18 C 2.534346 6.247146 9.962936 4.363000 5.656124 19 C 6.542566 2.333216 2.343797 4.864673 4.395149 20 C 7.400013 4.108183 2.353820 4.133916 4.586347 21 C 5.942842 3.576953 5.813201 4.189443 1.340487 22 C 1.715562 6.006579 10.146957 5.111235 5.867904 23 C 7.497679 3.587469 1.341101 4.989528 4.889822 24 C 3.981617 7.622068 11.115768 5.148915 6.606800 25 C 7.097807 5.188736 6.301236 4.032983 2.089253 26 C 4.705641 8.724177 12.422789 6.530645 7.789053 27 C 4.968939 8.020910 11.039554 4.835898 6.609427 28 C 6.079628 9.992361 13.521555 7.446488 8.794833 29 C 6.287201 9.382052 12.256422 6.007853 7.765170 30 C 6.759448 10.288422 13.446890 7.222856 8.784923 31 C 8.190485 11.681293 14.707474 8.451277 10.023160 32 H 2.775283 2.360257 6.080106 3.304466 4.075737 33 H 3.334510 3.904170 7.419208 2.568644 2.075251 34 H 3.346021 2.317233 6.386495 3.352830 2.059631 35 H 4.387970 4.966483 6.945142 2.534410 5.202440 36 H 4.787593 3.924958 5.467801 3.116331 5.151490 37 H 3.827561 4.629335 7.092710 3.850253 5.928581 38 H 5.212911 4.584273 6.350716 0.972466 2.488877 39 H 6.458434 4.491683 4.493319 2.328603 3.847703 40 H 6.948981 2.570443 2.608375 5.836208 5.085338 41 H 8.352831 5.191097 2.597624 4.752810 5.391980 42 H 5.822912 3.152822 5.825065 4.845594 2.128035 43 H 2.452447 6.815651 11.105681 6.150798 6.683390 44 H 8.043863 6.190792 6.756434 4.633738 3.130106 45 H 4.439304 8.714736 12.667096 7.041134 8.081513 46 H 4.898189 7.387407 10.111364 3.882218 5.891633 47 H 6.780266 10.858738 14.518107 8.493271 9.731302 48 H 7.108249 9.845541 12.366837 6.148338 8.026309 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.979991 2.254793 0.000000 9 N 7.612547 10.697960 12.767949 0.000000 10 C 3.203385 2.980926 4.424072 10.334284 0.000000 11 C 2.491426 4.471348 5.864647 10.046160 1.558375 12 C 3.551077 2.430197 3.603350 10.353255 1.548997 13 C 4.652170 3.361864 4.203291 11.780243 1.536037 14 C 3.034518 5.407029 6.926097 10.127896 2.553815 15 C 1.297424 4.929545 6.487618 8.869556 2.546985 16 C 5.509467 4.205396 4.389553 12.885810 2.574306 17 C 5.475741 3.644345 4.509939 12.167577 2.548410 18 C 1.379284 6.027054 7.802511 6.864834 4.411188 19 C 6.842343 5.099598 4.859971 14.184195 3.864219 20 C 6.815254 4.634744 4.967906 13.523810 3.842658 21 C 6.049074 2.199935 1.323606 12.300839 3.533920 22 C 2.314159 6.502302 7.984988 7.766157 4.791660 23 C 7.380636 5.253409 5.111330 14.449644 4.328432 24 C 2.458210 6.738686 8.669582 5.389341 5.515963 25 C 6.440676 1.321884 1.355362 11.802762 4.085027 26 C 3.736025 7.974247 9.821090 4.831787 6.818797 27 C 2.841319 6.461834 8.566251 4.832345 5.546856 28 C 4.873831 8.820955 10.747528 3.509327 7.912049 29 C 4.223917 7.475584 9.609721 3.509790 6.841029 30 C 5.069627 8.599554 10.652040 2.595179 7.922542 31 C 6.470769 9.730534 11.798661 1.159993 9.244026 32 H 3.327947 4.961068 5.978732 10.940125 2.140769 33 H 2.963658 2.720371 4.198930 9.368041 2.164683 34 H 3.990792 3.305019 3.917092 10.997479 2.197734 35 H 2.808363 5.334547 7.110475 9.347112 2.829927 36 H 4.068578 5.512327 6.830478 11.091588 2.771295 37 H 3.275017 6.411619 7.883650 10.194401 3.500352 38 H 3.769364 1.992636 4.082499 9.652607 1.934927 39 H 5.246928 3.539999 4.826446 11.463840 2.713405 40 H 7.577862 5.922421 5.387620 15.027225 4.725769 41 H 7.554734 5.218238 5.569378 13.929809 4.711392 42 H 6.375000 3.227743 2.152822 12.896876 3.924972 43 H 3.356717 7.350420 8.732378 7.730781 5.807816 44 H 7.161908 2.101101 2.150388 12.001448 4.923955 45 H 4.091013 8.430838 10.131113 5.633759 7.126023 46 H 2.472399 5.646790 7.817669 5.650009 4.744200 47 H 5.836498 9.801976 11.669102 3.492051 8.899936 48 H 4.856334 7.560116 9.748502 3.492512 7.154023 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838013 4.492073 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672784 4.411554 5.890146 4.293265 2.217670 19 C 4.447796 4.387818 2.448942 4.861071 5.831811 20 C 4.744614 4.798033 2.438513 4.689410 6.168575 21 C 4.829762 2.528396 3.456394 6.032851 5.414018 22 C 3.915461 4.551053 6.181977 4.770540 2.436318 23 C 5.075500 5.073332 2.792495 5.193697 6.529359 24 C 4.941010 5.523383 7.021057 5.352709 3.585949 25 C 5.612394 3.475148 4.082736 6.531264 6.171752 26 C 6.160051 6.702877 8.326529 6.588488 4.722507 27 C 5.225860 5.710092 7.008869 5.442133 4.126439 28 C 7.353920 7.816507 9.424270 7.674045 5.972484 29 C 6.587244 6.980452 8.277346 6.710011 5.511133 30 C 7.538295 7.938154 9.403712 7.727675 6.302803 31 C 8.919001 9.261782 10.705444 9.041674 7.719909 32 H 1.093370 2.820464 2.635080 2.149385 2.110277 33 H 2.842353 1.091645 3.462446 4.184150 2.624531 34 H 2.746417 1.088995 2.863249 4.224678 3.072345 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713670 3.780689 3.754838 39 H 3.754626 3.880245 2.130405 3.633758 4.938848 40 H 5.160706 5.067992 3.424296 5.641645 6.474511 41 H 5.625671 5.706039 3.422494 5.392159 7.024246 42 H 4.987945 2.864166 3.752786 6.272077 5.569089 43 H 4.950316 5.421669 7.181542 5.813791 3.495956 44 H 6.467528 4.458257 4.880713 7.254564 7.021154 45 H 6.338570 6.920588 8.607332 6.861690 4.845973 46 H 4.582864 5.062922 6.147776 4.727653 3.726417 47 H 8.289249 8.742237 10.415552 8.629921 6.866065 48 H 7.054407 7.379973 8.513140 7.064562 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796698 0.000000 19 C 1.383865 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512202 4.146602 6.838998 4.231644 4.779693 22 C 6.655546 7.280626 1.367524 8.010966 8.550803 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900539 7.769770 1.475712 9.254057 9.142611 25 C 4.684384 4.172352 7.311622 5.295849 4.835204 26 C 9.124105 9.134303 2.510021 10.489381 10.501549 27 C 8.073715 7.529193 2.484022 9.380182 8.907316 28 C 10.313389 10.123057 3.780481 11.671357 11.503168 29 C 9.392498 8.694726 3.763646 10.680745 10.061197 30 C 10.434976 9.928171 4.269691 11.759696 11.305405 31 C 11.782708 11.147548 5.704853 13.092412 12.514318 32 H 2.751628 3.851084 4.310075 3.981719 4.821308 33 H 4.138235 4.472325 3.619675 5.461278 5.724293 34 H 2.923690 4.160112 4.698735 4.202662 5.157698 35 H 4.564425 3.834090 4.110041 5.586307 4.990227 36 H 3.375768 3.006454 5.356514 4.162730 3.855264 37 H 4.557373 4.631750 4.321665 5.525826 5.585499 38 H 3.997463 2.872394 4.913058 5.045466 4.186748 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413437 4.633235 7.090508 4.059975 5.146716 43 H 7.572831 8.317694 2.212357 8.917989 9.575033 44 H 5.568855 4.711384 8.037553 6.063852 5.265433 45 H 9.262022 9.535381 2.740328 10.627909 10.875472 46 H 7.296764 6.558391 2.673253 8.561066 7.928157 47 H 11.252749 11.158064 4.654798 12.618372 12.535892 48 H 9.717833 8.765445 4.630818 10.952231 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887805 0.000000 23 C 4.793424 8.844268 0.000000 24 C 7.842940 2.537897 9.783401 0.000000 25 C 2.091282 7.716043 5.337612 8.015699 0.000000 26 C 8.968591 3.031570 11.090638 1.400532 9.218913 27 C 7.911856 3.763492 9.721592 1.400280 7.722807 28 C 9.999045 4.411664 12.189181 2.421699 10.037915 29 C 9.059634 4.946482 10.951939 2.422017 8.678048 30 C 10.041004 5.207939 12.127691 2.794163 9.793613 31 C 11.273000 6.619146 13.399386 4.229348 10.874193 32 H 4.832724 4.221108 4.846573 5.693976 5.970462 33 H 3.238959 3.841548 6.110554 4.617385 3.884533 34 H 2.644532 4.519184 5.146456 5.957289 4.136236 35 H 6.343417 4.880607 5.735327 4.918551 6.513546 36 H 6.019897 5.791776 4.337556 6.413323 6.495712 37 H 6.910560 4.657027 5.955678 5.393432 7.551914 38 H 3.704683 5.656233 5.087381 5.588697 3.184519 39 H 4.595928 7.261572 3.369160 7.389754 4.182950 40 H 4.722144 8.516183 2.161388 9.973696 6.026408 41 H 5.584132 9.420608 2.144251 9.811963 5.309029 42 H 1.080325 6.935550 4.875532 8.213568 3.150641 43 H 7.626819 1.079885 9.814517 2.942680 8.520623 44 H 3.135540 8.553138 5.900927 8.605774 1.080410 45 H 9.184254 2.744563 11.344297 2.162200 9.659346 46 H 7.222098 4.025514 8.807312 2.146580 6.913902 47 H 10.899173 5.074818 13.184702 3.404353 11.000445 48 H 9.327031 5.884777 11.093192 3.404988 8.707510 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803842 6.149324 8.073746 7.527792 8.391040 33 H 5.757494 4.828301 6.832136 6.066889 6.965475 34 H 7.023433 6.362569 8.230703 7.672655 8.517377 35 H 6.212380 4.762223 7.163735 5.942790 7.048772 36 H 7.669822 6.423009 8.738877 7.661686 8.736502 37 H 6.492512 5.654602 7.606945 6.901230 7.786374 38 H 6.948164 5.177835 7.789835 6.254178 7.489439 39 H 8.782791 6.971165 9.663793 8.044033 9.336561 40 H 11.151005 10.207388 12.381713 11.535209 12.558748 41 H 11.193707 9.449232 12.122568 10.524491 11.819397 42 H 9.270886 8.448493 10.383528 9.653885 10.558184 43 H 2.929464 4.299344 4.257897 5.300045 5.282894 44 H 9.812741 8.162344 10.524462 8.998482 10.153291 45 H 1.084261 3.402121 2.131748 3.872906 3.385107 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279861 3.311403 0.000000 34 H 9.881682 2.593494 1.778245 0.000000 35 H 8.298116 3.058454 4.283802 4.731120 0.000000 36 H 10.024199 2.492585 4.743928 4.530574 1.775881 37 H 9.105268 2.474359 4.898118 4.856639 1.774419 38 H 8.656450 4.034875 2.572678 3.479114 3.481535 39 H 10.486968 4.307002 4.508511 4.617252 3.520162 40 H 13.918177 4.511764 6.141407 4.678063 6.461822 41 H 12.964751 5.797308 6.571436 6.157508 5.546184 42 H 11.838419 4.756445 3.632054 2.540604 6.742310 43 H 6.622809 5.156436 4.671905 5.293427 5.938710 44 H 11.138699 6.907502 4.774804 5.187902 7.120408 45 H 4.583630 6.828220 6.012125 7.076293 6.644664 46 H 4.597356 5.589818 4.283345 5.827624 3.960630 47 H 2.675805 8.947589 7.746683 9.088706 8.163819 48 H 2.675811 8.059960 6.517670 8.175735 6.188084 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152554 4.691474 2.393579 0.000000 40 H 4.970542 6.179391 6.022937 4.948347 0.000000 41 H 4.520242 6.286872 4.733695 2.493944 4.298062 42 H 6.245964 7.042930 4.522059 5.254042 4.318846 43 H 6.830357 5.623641 6.644717 8.319400 9.355931 44 H 7.183433 8.308052 3.708365 4.557542 6.825332 45 H 7.949743 6.655197 7.500092 9.294509 11.201767 46 H 5.631514 5.100144 4.219297 5.944310 9.440578 47 H 9.706810 8.492911 8.836090 10.724630 13.291469 48 H 7.932094 7.348928 6.309596 8.009298 11.863978 41 42 43 44 45 41 H 0.000000 42 H 6.041876 0.000000 43 H 10.463811 7.606598 0.000000 44 H 5.539614 4.166563 9.360703 0.000000 45 H 11.637223 9.364649 2.295253 10.334901 0.000000 46 H 8.426102 7.827985 4.765980 7.323361 4.294920 47 H 13.175586 11.237055 4.714666 11.497248 2.454833 48 H 10.460057 10.014853 6.315978 8.904737 4.956935 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288981149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867812326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2406 764. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 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 0.000000578 -0.000003455 -0.000002245 2 9 0.000000365 -0.000002258 -0.000000395 3 9 -0.000000385 0.000001992 0.000000433 4 8 -0.000000366 0.000001661 0.000000561 5 7 0.000000246 -0.000000897 0.000003245 6 7 -0.000000013 -0.000000436 -0.000001667 7 7 -0.000000235 0.000000365 0.000004341 8 7 0.000000239 -0.000000495 0.000005695 9 7 -0.000000261 0.000001892 -0.000000625 10 6 -0.000000051 0.000000253 0.000000216 11 6 0.000000039 -0.000000431 -0.000001742 12 6 0.000000168 -0.000001213 0.000001508 13 6 -0.000000181 0.000000596 0.000000389 14 6 -0.000000272 0.000001169 -0.000003036 15 6 0.000000163 -0.000001243 -0.000001934 16 6 0.000000200 -0.000000507 -0.000000263 17 6 -0.000000354 0.000002363 0.000000673 18 6 0.000000284 -0.000001455 -0.000001721 19 6 0.000000063 -0.000000162 0.000000048 20 6 -0.000000438 0.000002882 0.000000601 21 6 0.000000585 -0.000001891 0.000004133 22 6 0.000000508 -0.000003277 -0.000002181 23 6 -0.000000279 0.000001535 0.000000522 24 6 0.000000053 -0.000000782 -0.000001561 25 6 0.000000079 0.000000732 0.000005436 26 6 0.000000258 -0.000001746 -0.000001993 27 6 -0.000000162 0.000000848 -0.000000795 28 6 0.000000216 -0.000001000 -0.000001845 29 6 -0.000000239 0.000001581 -0.000000592 30 6 -0.000000078 0.000000580 -0.000001035 31 6 -0.000000433 0.000001384 -0.000000665 32 1 0.000000224 -0.000001401 -0.000002183 33 1 0.000000260 -0.000001507 0.000001620 34 1 0.000000504 -0.000002550 0.000001051 35 1 -0.000000437 0.000002162 -0.000002717 36 1 -0.000000364 0.000001740 -0.000003040 37 1 -0.000000212 0.000000686 -0.000004423 38 1 -0.000000268 0.000001758 0.000001883 39 1 -0.000000543 0.000003405 0.000000790 40 1 0.000000198 -0.000001164 -0.000000190 41 1 -0.000000725 0.000004205 0.000000926 42 1 0.000000577 -0.000002858 0.000003756 43 1 0.000000716 -0.000004372 -0.000002321 44 1 -0.000000141 0.000001670 0.000006557 45 1 0.000000472 -0.000003046 -0.000002604 46 1 -0.000000301 0.000001619 -0.000000471 47 1 0.000000246 -0.000001805 -0.000002141 48 1 -0.000000507 0.000002866 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000085 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 100 112 DE= 3.05D-11 DEPred=-5.97D-12 R=-5.10D+00 Trust test=-5.10D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00030 0.00220 0.00302 0.00523 0.00650 Eigenvalues --- 0.00734 0.00952 0.01205 0.01509 0.01612 Eigenvalues --- 0.01786 0.01888 0.02010 0.02083 0.02101 Eigenvalues --- 0.02150 0.02161 0.02189 0.02201 0.02205 Eigenvalues --- 0.02214 0.02228 0.02246 0.02262 0.02268 Eigenvalues --- 0.02277 0.02283 0.02318 0.02321 0.02483 Eigenvalues --- 0.02553 0.02681 0.03180 0.03661 0.03936 Eigenvalues --- 0.04983 0.05210 0.05488 0.05607 0.05611 Eigenvalues --- 0.05716 0.06006 0.06102 0.06762 0.07336 Eigenvalues --- 0.07870 0.08513 0.08791 0.09328 0.12415 Eigenvalues --- 0.14614 0.15267 0.15360 0.15877 0.15985 Eigenvalues --- 0.15993 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16061 0.16108 0.16166 0.16464 0.17303 Eigenvalues --- 0.17765 0.19038 0.21915 0.22017 0.22354 Eigenvalues --- 0.22843 0.22956 0.23246 0.23973 0.24141 Eigenvalues --- 0.24492 0.24796 0.24894 0.25123 0.25298 Eigenvalues --- 0.25604 0.25921 0.26323 0.26913 0.27336 Eigenvalues --- 0.28669 0.29632 0.29888 0.31867 0.32260 Eigenvalues --- 0.32540 0.33637 0.34319 0.34516 0.34534 Eigenvalues --- 0.34677 0.34706 0.34849 0.35190 0.35379 Eigenvalues --- 0.35491 0.35567 0.35601 0.35645 0.35682 Eigenvalues --- 0.35762 0.35809 0.36049 0.36083 0.36857 Eigenvalues --- 0.37985 0.40664 0.42118 0.42614 0.42896 Eigenvalues --- 0.43305 0.43524 0.44118 0.45811 0.46133 Eigenvalues --- 0.46702 0.46858 0.47624 0.47785 0.47941 Eigenvalues --- 0.47945 0.48765 0.50197 0.50486 0.51918 Eigenvalues --- 0.52617 0.53639 0.55226 0.56380 0.61260 Eigenvalues --- 0.64469 0.65671 1.29078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-9.51961305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52390 0.47610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 -0.00000 -0.00000 -0.00000 2.45177 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 -0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 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3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.364242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701314 2.596189 2 9 0 -3.549695 -0.999823 1.766523 3 9 0 -6.991859 -0.956874 -1.398995 4 8 0 -0.814834 0.236495 -1.265642 5 7 0 -2.119194 2.019122 0.700699 6 7 0 1.555772 -1.052691 0.249860 7 7 0 -1.848940 2.725767 -0.421566 8 7 0 -3.658758 3.572157 0.623551 9 7 0 8.633154 0.990293 -1.670492 10 6 0 -1.514151 -0.222366 -0.134586 11 6 0 -0.878716 -1.580855 0.288809 12 6 0 -1.367189 0.817510 1.004032 13 6 0 -2.998764 -0.433022 -0.467695 14 6 0 -0.818943 -2.561846 -0.886579 15 6 0 0.489499 -1.408401 0.897809 16 6 0 -3.943047 -0.806092 0.487333 17 6 0 -3.470911 -0.247491 -1.767024 18 6 0 2.659023 -0.984267 1.074834 19 6 0 -5.286141 -0.988410 0.208150 20 6 0 -4.810068 -0.419798 -2.100285 21 6 0 -3.203783 2.529756 1.300552 22 6 0 2.417579 -1.300375 2.383232 23 6 0 -5.695397 -0.787354 -1.100663 24 6 0 3.954074 -0.573986 0.498433 25 6 0 -2.799269 3.644599 -0.421933 26 6 0 5.152254 -0.726519 1.207365 27 6 0 3.990514 -0.017083 -0.785824 28 6 0 6.357685 -0.323826 0.655601 29 6 0 5.190547 0.387111 -1.349158 30 6 0 6.379752 0.236112 -0.627255 31 6 0 7.625951 0.652923 -1.204328 32 1 0 -1.530206 -1.997648 1.061662 33 1 0 -0.313038 1.081599 1.107531 34 1 0 -1.735210 0.429362 1.952616 35 1 0 -0.160316 -2.178848 -1.666838 36 1 0 -1.815095 -2.714634 -1.308517 37 1 0 -0.436385 -3.527065 -0.546722 38 1 0 -1.012714 1.183303 -1.366090 39 1 0 -2.758102 0.033330 -2.532453 40 1 0 -5.983045 -1.274873 0.985286 41 1 0 -5.163969 -0.273339 -3.113419 42 1 0 -3.613132 2.120633 2.212777 43 1 0 3.102492 -1.307198 3.218097 44 1 0 -2.866895 4.390578 -1.200541 45 1 0 5.152762 -1.174097 2.194936 46 1 0 3.064234 0.097015 -1.336164 47 1 0 7.280686 -0.446717 1.210525 48 1 0 5.210212 0.819961 -2.342865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599887 4.266377 6.292658 0.000000 5 N 5.073715 3.506615 6.083430 2.957298 0.000000 6 N 2.560114 5.326243 8.705739 3.094919 4.810891 7 N 5.960625 4.643310 6.400533 2.824591 1.353463 8 N 7.159211 4.713945 5.975982 4.773216 2.188179 9 N 9.348041 12.813877 15.748212 9.486654 11.058663 10 C 3.851057 2.891729 5.669524 1.406729 2.467397 11 C 2.834488 3.107309 6.372484 2.392313 3.829918 12 C 3.663045 2.940651 6.368664 2.407092 1.449619 13 C 5.014792 2.369920 4.133588 2.419612 2.855136 14 C 3.920879 4.115322 6.398703 2.823902 5.019499 15 C 1.745048 4.151709 7.838998 3.014546 4.311849 16 C 5.234237 1.352251 3.588345 3.734384 3.369540 17 C 6.251298 3.613608 3.610504 2.745973 3.613077 18 C 2.534346 6.247148 9.962936 4.363001 5.656119 19 C 6.542568 2.333216 2.343797 4.864672 4.395156 20 C 7.400013 4.108183 2.353820 4.133913 4.586354 21 C 5.942844 3.576970 5.813232 4.189448 1.340487 22 C 1.715562 6.006582 10.146958 5.111238 5.867904 23 C 7.497679 3.587468 1.341101 4.989526 4.889830 24 C 3.981617 7.622069 11.115767 5.148915 6.606792 25 C 7.097807 5.188751 6.301271 4.032989 2.089253 26 C 4.705642 8.724178 12.422788 6.530644 7.789045 27 C 4.968939 8.020910 11.039551 4.835897 6.609418 28 C 6.079629 9.992362 13.521554 7.446487 8.794823 29 C 6.287201 9.382052 12.256418 6.007851 7.765159 30 C 6.759448 10.288422 13.446887 7.222854 8.784912 31 C 8.190485 11.681293 14.707471 8.451274 10.023148 32 H 2.775282 2.360259 6.080106 3.304466 4.075739 33 H 3.334507 3.904169 7.419211 2.568648 2.075250 34 H 3.346027 2.317230 6.386493 3.352831 2.059631 35 H 4.387970 4.966483 6.945138 2.534410 5.202441 36 H 4.787592 3.924957 5.467796 3.116332 5.151492 37 H 3.827558 4.629336 7.092706 3.850254 5.928583 38 H 5.212912 4.584275 6.350717 0.972466 2.488877 39 H 6.458433 4.491683 4.493320 2.328599 3.847706 40 H 6.948983 2.570442 2.608376 5.836207 5.085345 41 H 8.352831 5.191097 2.597623 4.752808 5.391987 42 H 5.822916 3.152842 5.825095 4.845600 2.128035 43 H 2.452447 6.815654 11.105682 6.150801 6.683391 44 H 8.043862 6.190808 6.756474 4.633745 3.130107 45 H 4.439305 8.714739 12.667096 7.041134 8.081506 46 H 4.898189 7.387407 10.111361 3.882216 5.891624 47 H 6.780266 10.858739 14.518105 8.493270 9.731292 48 H 7.108249 9.845540 12.366833 6.148335 8.026298 6 7 8 9 10 6 N 0.000000 7 N 5.130266 0.000000 8 N 6.979985 2.254792 0.000000 9 N 7.612546 10.697943 12.767919 0.000000 10 C 3.203384 2.980928 4.424083 10.334281 0.000000 11 C 2.491427 4.471349 5.864658 10.046160 1.558375 12 C 3.551074 2.430197 3.603350 10.353250 1.548997 13 C 4.652169 3.361871 4.203317 11.780240 1.536037 14 C 3.034521 5.407031 6.926113 10.127899 2.553816 15 C 1.297423 4.929543 6.487619 8.869556 2.546985 16 C 5.509467 4.205403 4.389583 12.885808 2.574307 17 C 5.475739 3.644353 4.509971 12.167573 2.548410 18 C 1.379284 6.027047 7.802500 6.864834 4.411187 19 C 6.842342 5.099608 4.860010 14.184193 3.864220 20 C 6.815252 4.634755 4.967947 13.523805 3.842657 21 C 6.049070 2.199934 1.323606 12.300818 3.533929 22 C 2.314159 6.502299 7.984981 7.766157 4.791661 23 C 7.380635 5.253420 5.111374 14.449640 4.328432 24 C 2.458210 6.738675 8.669565 5.389341 5.515962 25 C 6.440670 1.321884 1.355362 11.802734 4.085036 26 C 3.736026 7.974235 9.821069 4.831787 6.818795 27 C 2.841318 6.461821 8.566232 4.832345 5.546854 28 C 4.873831 8.820941 10.747504 3.509327 7.912047 29 C 4.223917 7.475568 9.609699 3.509790 6.841026 30 C 5.069627 8.599539 10.652014 2.595179 7.922540 31 C 6.470769 9.730517 11.798633 1.159993 9.244023 32 H 3.327947 4.961070 5.978746 10.940125 2.140770 33 H 2.963654 2.720372 4.198924 9.368036 2.164683 34 H 3.990792 3.305019 3.917092 10.997479 2.197733 35 H 2.808366 5.334548 7.110488 9.347116 2.829927 36 H 4.068580 5.512331 6.830499 11.091592 2.771296 37 H 3.275021 6.411621 7.883665 10.194406 3.500352 38 H 3.769361 1.992635 4.082504 9.652600 1.934928 39 H 5.246925 3.540005 4.826472 11.463833 2.713403 40 H 7.577862 5.922430 5.387658 15.027222 4.725769 41 H 7.554731 5.218250 5.569420 13.929803 4.711392 42 H 6.374997 3.227742 2.152822 12.896858 3.924981 43 H 3.356717 7.350418 8.732370 7.730782 5.807817 44 H 7.161901 2.101102 2.150388 12.001414 4.923964 45 H 4.091013 8.430827 10.131094 5.633759 7.126022 46 H 2.472398 5.646778 7.817654 5.650008 4.744197 47 H 5.836498 9.801961 11.669076 3.492052 8.899934 48 H 4.856333 7.560100 9.748478 3.492511 7.154020 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838012 4.492074 17 C 3.567042 3.638492 1.394848 3.628273 4.912626 18 C 3.672784 4.411552 5.890145 4.293267 2.217670 19 C 4.447797 4.387819 2.448942 4.861069 5.831812 20 C 4.744613 4.798034 2.438513 4.689406 6.168574 21 C 4.829771 2.528397 3.456413 6.032862 5.414020 22 C 3.915461 4.551055 6.181978 4.770539 2.436318 23 C 5.075499 5.073333 2.792495 5.193694 6.529358 24 C 4.941010 5.523380 7.021055 5.352712 3.585949 25 C 5.612401 3.475149 4.082755 6.531275 6.171752 26 C 6.160051 6.702873 8.326528 6.588492 4.722508 27 C 5.225860 5.710088 7.008866 5.442136 4.126438 28 C 7.353920 7.816503 9.424269 7.674049 5.972485 29 C 6.587244 6.980448 8.277343 6.710015 5.511133 30 C 7.538295 7.938149 9.403710 7.727679 6.302803 31 C 8.919001 9.261777 10.705441 9.041678 7.719909 32 H 1.093370 2.820463 2.635080 2.149385 2.110276 33 H 2.842350 1.091645 3.462447 4.184149 2.624528 34 H 2.746417 1.088995 2.863246 4.224677 3.072347 35 H 2.167545 4.191449 3.541558 1.090542 2.755587 36 H 2.171109 4.245532 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713671 3.780690 3.754838 39 H 3.754624 3.880245 2.130405 3.633755 4.938845 40 H 5.160706 5.067992 3.424296 5.641643 6.474512 41 H 5.625669 5.706040 3.422494 5.392155 7.024245 42 H 4.987955 2.864167 3.752803 6.272089 5.569093 43 H 4.950316 5.421671 7.181544 5.813790 3.495957 44 H 6.467536 4.458259 4.880734 7.254576 7.021154 45 H 6.338571 6.920586 8.607332 6.861693 4.845973 46 H 4.582863 5.062918 6.147773 4.727656 3.726416 47 H 8.289250 8.742234 10.415551 8.629925 6.866065 48 H 7.054407 7.379967 8.513137 7.064566 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630553 6.796697 0.000000 19 C 1.383865 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512224 4.146623 6.838991 4.231672 4.779719 22 C 6.655548 7.280626 1.367524 8.010968 8.550802 23 C 2.364912 2.384077 8.635270 1.385967 1.384972 24 C 7.900539 7.769768 1.475712 9.254057 9.142608 25 C 4.684405 4.172378 7.311612 5.295877 4.835236 26 C 9.124105 9.134301 2.510021 10.489381 10.501547 27 C 8.073713 7.529190 2.484021 9.380180 8.907313 28 C 10.313388 10.123055 3.780481 11.671356 11.503165 29 C 9.392496 8.694722 3.763646 10.680742 10.061193 30 C 10.434974 9.928168 4.269691 11.759694 11.305402 31 C 11.782706 11.147544 5.704854 13.092410 12.514313 32 H 2.751630 3.851084 4.310075 3.981720 4.821308 33 H 4.138235 4.472327 3.619671 5.461279 5.724295 34 H 2.923686 4.160109 4.698737 4.202659 5.157695 35 H 4.564424 3.834087 4.110044 5.586305 4.990223 36 H 3.375766 3.006452 5.356516 4.162727 3.855260 37 H 4.557372 4.631748 4.321668 5.525824 5.585496 38 H 3.997464 2.872395 4.913056 5.045467 4.186749 39 H 3.350795 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839256 2.163306 8.902027 3.399864 1.083115 42 H 3.413461 4.633254 7.090503 4.060004 5.146741 43 H 7.572833 8.317694 2.212357 8.917991 9.575033 44 H 5.568877 4.711413 8.037541 6.063882 5.265470 45 H 9.262023 9.535379 2.740328 10.627910 10.875470 46 H 7.296762 6.558387 2.673253 8.561063 7.928152 47 H 11.252748 11.158061 4.654798 12.618372 12.535889 48 H 9.717830 8.765440 4.630818 10.952228 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793453 8.844269 0.000000 24 C 7.842928 2.537897 9.783400 0.000000 25 C 2.091283 7.716037 5.337644 8.015683 0.000000 26 C 8.968577 3.031571 11.090637 1.400532 9.218894 27 C 7.911843 3.763492 9.721589 1.400280 7.722789 28 C 9.999028 4.411665 12.189179 2.421699 10.037892 29 C 9.059618 4.946483 10.951936 2.422017 8.678026 30 C 10.040986 5.207939 12.127688 2.794163 9.793588 31 C 11.272980 6.619146 13.399383 4.229348 10.874166 32 H 4.832735 4.221107 4.846573 5.693976 5.970472 33 H 3.238954 3.841546 6.110556 4.617380 3.884531 34 H 2.644532 4.519190 5.146453 5.957290 4.136237 35 H 6.343426 4.880607 5.735323 4.918555 6.513555 36 H 6.019911 5.791776 4.337552 6.413326 6.495728 37 H 6.910571 4.657026 5.955675 5.393436 7.551924 38 H 3.704686 5.656234 5.087382 5.588693 3.184523 39 H 4.595944 7.261570 3.369160 7.389750 4.182972 40 H 4.722171 8.516184 2.161388 9.973695 6.026434 41 H 5.584158 9.420608 2.144251 9.811960 5.309062 42 H 1.080325 6.935548 4.875561 8.213558 3.150642 43 H 7.626815 1.079885 9.814518 2.942680 8.520616 44 H 3.135541 8.553130 5.900964 8.605755 1.080410 45 H 9.184241 2.744563 11.344297 2.162200 9.659328 46 H 7.222087 4.025514 8.807309 2.146579 6.913887 47 H 10.899155 5.074818 13.184701 3.404353 11.000422 48 H 9.327014 5.884777 11.093188 3.404988 8.707488 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788421 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803843 6.149324 8.073746 7.527792 8.391040 33 H 5.757489 4.828297 6.832130 6.066885 6.965470 34 H 7.023434 6.362568 8.230704 7.672654 8.517376 35 H 6.212383 4.762226 7.163739 5.942794 7.048777 36 H 7.669825 6.423011 8.738881 7.661690 8.736506 37 H 6.492516 5.654607 7.606951 6.901235 7.786380 38 H 6.948160 5.177830 7.789830 6.254172 7.489433 39 H 8.782787 6.971160 9.663789 8.044027 9.336556 40 H 11.151005 10.207386 12.381712 11.535206 12.558747 41 H 11.193705 9.449229 12.122564 10.524487 11.819393 42 H 9.270875 8.448482 10.383513 9.653872 10.558169 43 H 2.929464 4.299344 4.257897 5.300045 5.282894 44 H 9.812719 8.162323 10.524435 8.998456 10.153262 45 H 1.084261 3.402121 2.131748 3.872905 3.385107 46 H 3.392282 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279856 3.311399 0.000000 34 H 9.881681 2.593493 1.778245 0.000000 35 H 8.298120 3.058454 4.283802 4.731120 0.000000 36 H 10.024203 2.492585 4.743927 4.530572 1.775881 37 H 9.105274 2.474359 4.898116 4.856639 1.774419 38 H 8.656443 4.034876 2.572682 3.479114 3.481536 39 H 10.486962 4.307001 4.508513 4.617249 3.520158 40 H 13.918175 4.511764 6.141407 4.678060 6.461819 41 H 12.964747 5.797308 6.571439 6.157506 5.546180 42 H 11.838402 4.756457 3.632049 2.540604 6.742320 43 H 6.622810 5.156435 4.671904 5.293434 5.938710 44 H 11.138667 6.907513 4.774801 5.187903 7.120418 45 H 4.583630 6.828221 6.012119 7.076295 6.644668 46 H 4.597356 5.589817 4.283342 5.827623 3.960634 47 H 2.675805 8.947589 7.746677 9.088707 8.163823 48 H 2.675811 8.059959 6.517666 8.175733 6.188088 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152552 4.691472 2.393579 0.000000 40 H 4.970539 6.179389 6.022938 4.948347 0.000000 41 H 4.520238 6.286868 4.733697 2.493945 4.298062 42 H 6.245979 7.042942 4.522062 5.254056 4.318875 43 H 6.830357 5.623639 6.644719 8.319399 9.355933 44 H 7.183451 8.308063 3.708369 4.557569 6.825361 45 H 7.949746 6.655201 7.500089 9.294506 11.201768 46 H 5.631517 5.100148 4.219292 5.944305 9.440575 47 H 9.706814 8.492917 8.836085 10.724626 13.291468 48 H 7.932097 7.348933 6.309589 8.009292 11.863975 41 42 43 44 45 41 H 0.000000 42 H 6.041900 0.000000 43 H 10.463811 7.606595 0.000000 44 H 5.539654 4.166564 9.360694 0.000000 45 H 11.637222 9.364638 2.295252 10.334881 0.000000 46 H 8.426098 7.827976 4.765981 7.323344 4.294920 47 H 13.175583 11.237039 4.714666 11.497220 2.454833 48 H 10.460052 10.014839 6.315978 8.904710 4.956934 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9280372435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8859204367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 333. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1330 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 333. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000655 -0.000003594 -0.000002349 2 9 0.000000421 -0.000002234 -0.000000422 3 9 -0.000000250 0.000001995 0.000000528 4 8 -0.000000146 0.000001607 0.000000730 5 7 0.000000364 -0.000000724 0.000003164 6 7 0.000000233 -0.000000327 -0.000001778 7 7 0.000000247 0.000000622 0.000003928 8 7 -0.000000102 -0.000000918 0.000005774 9 7 -0.000000338 0.000002012 -0.000000494 10 6 -0.000000107 0.000000230 0.000000057 11 6 0.000000016 -0.000000357 -0.000001820 12 6 0.000000247 -0.000001410 0.000001534 13 6 0.000000046 0.000000728 0.000000111 14 6 -0.000000254 0.000001180 -0.000003063 15 6 0.000000039 -0.000001182 -0.000001596 16 6 -0.000000146 -0.000000699 0.000000208 17 6 -0.000000379 0.000002377 0.000000553 18 6 0.000000167 -0.000001752 -0.000001902 19 6 0.000000195 -0.000000172 0.000000183 20 6 -0.000000589 0.000002866 0.000000732 21 6 0.000000121 -0.000001427 0.000004155 22 6 0.000000433 -0.000003047 -0.000002114 23 6 -0.000000349 0.000001652 0.000000095 24 6 0.000000151 -0.000000784 -0.000001499 25 6 0.000000210 0.000000315 0.000005811 26 6 0.000000255 -0.000001837 -0.000001979 27 6 -0.000000152 0.000000915 -0.000000827 28 6 0.000000165 -0.000001129 -0.000001645 29 6 -0.000000419 0.000001662 -0.000000694 30 6 -0.000000181 0.000000666 -0.000000980 31 6 -0.000000182 0.000001212 -0.000000941 32 1 0.000000145 -0.000001354 -0.000002164 33 1 0.000000322 -0.000001492 0.000001568 34 1 0.000000488 -0.000002525 0.000001131 35 1 -0.000000425 0.000002161 -0.000002753 36 1 -0.000000350 0.000001739 -0.000003040 37 1 -0.000000222 0.000000721 -0.000004417 38 1 -0.000000305 0.000001787 0.000001962 39 1 -0.000000666 0.000003362 0.000000786 40 1 0.000000156 -0.000001164 -0.000000202 41 1 -0.000000681 0.000004212 0.000000955 42 1 0.000000647 -0.000002818 0.000003711 43 1 0.000000690 -0.000004338 -0.000002300 44 1 -0.000000157 0.000001578 0.000006557 45 1 0.000000490 -0.000003058 -0.000002649 46 1 -0.000000282 0.000001662 -0.000000469 47 1 0.000000290 -0.000001843 -0.000002132 48 1 -0.000000514 0.000002924 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000082 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= -3.55D-11 DEPred=-1.36D-11 R= 2.60D+00 Trust test= 2.60D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00048 0.00270 0.00400 0.00501 0.00634 Eigenvalues --- 0.00730 0.00902 0.01204 0.01491 0.01596 Eigenvalues --- 0.01770 0.01883 0.02002 0.02072 0.02100 Eigenvalues --- 0.02147 0.02158 0.02178 0.02194 0.02205 Eigenvalues --- 0.02209 0.02226 0.02236 0.02257 0.02269 Eigenvalues --- 0.02275 0.02283 0.02306 0.02320 0.02485 Eigenvalues --- 0.02518 0.02679 0.03084 0.03814 0.03928 Eigenvalues --- 0.04879 0.05146 0.05357 0.05558 0.05611 Eigenvalues --- 0.05658 0.05838 0.06019 0.06691 0.07034 Eigenvalues --- 0.07809 0.08496 0.08826 0.09339 0.12416 Eigenvalues --- 0.14504 0.14901 0.15489 0.15817 0.15983 Eigenvalues --- 0.15992 0.15999 0.16003 0.16007 0.16014 Eigenvalues --- 0.16065 0.16093 0.16135 0.16432 0.17246 Eigenvalues --- 0.17816 0.18913 0.21475 0.21965 0.22186 Eigenvalues --- 0.22841 0.23144 0.23234 0.23967 0.24047 Eigenvalues --- 0.24489 0.24721 0.24885 0.24986 0.25267 Eigenvalues --- 0.25412 0.25903 0.26276 0.26875 0.27469 Eigenvalues --- 0.28620 0.29663 0.30283 0.31728 0.31996 Eigenvalues --- 0.32502 0.32878 0.34286 0.34452 0.34520 Eigenvalues --- 0.34603 0.34679 0.34698 0.35040 0.35196 Eigenvalues --- 0.35448 0.35493 0.35559 0.35604 0.35677 Eigenvalues --- 0.35764 0.35790 0.36037 0.36073 0.36633 Eigenvalues --- 0.37226 0.40572 0.41626 0.42155 0.42535 Eigenvalues --- 0.43123 0.43510 0.44125 0.45806 0.46355 Eigenvalues --- 0.46646 0.46867 0.47340 0.47632 0.47820 Eigenvalues --- 0.47950 0.48700 0.50101 0.50374 0.51842 Eigenvalues --- 0.52575 0.53625 0.55199 0.56422 0.61484 Eigenvalues --- 0.63411 0.65519 1.28708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-9.00250685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70872 0.29128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45177 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.776675D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701301 2.596190 2 9 0 -3.549690 -0.999826 1.766522 3 9 0 -6.991856 -0.956871 -1.398992 4 8 0 -0.814831 0.236508 -1.265636 5 7 0 -2.119203 2.019123 0.700706 6 7 0 1.555777 -1.052686 0.249859 7 7 0 -1.848951 2.725771 -0.421558 8 7 0 -3.658797 3.572127 0.623542 9 7 0 8.633168 0.990266 -1.670492 10 6 0 -1.514150 -0.222359 -0.134584 11 6 0 -0.878712 -1.580847 0.288808 12 6 0 -1.367190 0.817516 1.004037 13 6 0 -2.998761 -0.433016 -0.467694 14 6 0 -0.818936 -2.561834 -0.886584 15 6 0 0.489501 -1.408392 0.897809 16 6 0 -3.943044 -0.806092 0.487334 17 6 0 -3.470911 -0.247479 -1.767021 18 6 0 2.659026 -0.984263 1.074834 19 6 0 -5.286137 -0.988411 0.208151 20 6 0 -4.810068 -0.419787 -2.100281 21 6 0 -3.203807 2.529737 1.300548 22 6 0 2.417580 -1.300361 2.383233 23 6 0 -5.695394 -0.787350 -1.100661 24 6 0 3.954079 -0.573987 0.498432 25 6 0 -2.799298 3.644585 -0.421934 26 6 0 5.152258 -0.726519 1.207368 27 6 0 3.990522 -0.017092 -0.785828 28 6 0 6.357690 -0.323833 0.655602 29 6 0 5.190557 0.387095 -1.349163 30 6 0 6.379761 0.236096 -0.627257 31 6 0 7.625962 0.652900 -1.204332 32 1 0 -1.530202 -1.997644 1.061658 33 1 0 -0.313040 1.081610 1.107532 34 1 0 -1.735205 0.429365 1.952622 35 1 0 -0.160312 -2.178830 -1.666843 36 1 0 -1.815087 -2.714626 -1.308521 37 1 0 -0.436372 -3.527051 -0.546730 38 1 0 -1.012712 1.183315 -1.366081 39 1 0 -2.758105 0.033346 -2.532450 40 1 0 -5.983041 -1.274879 0.985286 41 1 0 -5.163969 -0.273324 -3.113415 42 1 0 -3.613155 2.120607 2.212770 43 1 0 3.102491 -1.307181 3.218100 44 1 0 -2.866932 4.390560 -1.200543 45 1 0 5.152763 -1.174090 2.194941 46 1 0 3.064243 0.097006 -1.336170 47 1 0 7.280690 -0.446723 1.210529 48 1 0 5.210224 0.819939 -2.342873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599882 4.266375 6.292661 0.000000 5 N 5.073710 3.506610 6.083422 2.957297 0.000000 6 N 2.560114 5.326242 8.705741 3.094920 4.810899 7 N 5.960620 4.643305 6.400524 2.824589 1.353463 8 N 7.159207 4.713923 5.975931 4.773206 2.188179 9 N 9.348040 12.813882 15.748220 9.486662 11.058689 10 C 3.851054 2.891727 5.669524 1.406728 2.467395 11 C 2.834488 3.107305 6.372484 2.392311 3.829916 12 C 3.663039 2.940650 6.368663 2.407090 1.449619 13 C 5.014790 2.369919 4.133588 2.419613 2.855130 14 C 3.920881 4.115320 6.398705 2.823900 5.019497 15 C 1.745048 4.151705 7.838997 3.014544 4.311850 16 C 5.234233 1.352251 3.588345 3.734385 3.369535 17 C 6.251297 3.613608 3.610504 2.745977 3.613070 18 C 2.534346 6.247146 9.962936 4.363000 5.656127 19 C 6.542564 2.333216 2.343797 4.864674 4.395150 20 C 7.400012 4.108183 2.353820 4.133917 4.586346 21 C 5.942839 3.576951 5.813198 4.189440 1.340487 22 C 1.715562 6.006577 10.146956 5.111233 5.867902 23 C 7.497677 3.587469 1.341101 4.989529 4.889822 24 C 3.981617 7.622069 11.115769 5.148917 6.606806 25 C 7.097802 5.188736 6.301237 4.032980 2.089252 26 C 4.705641 8.724176 12.422789 6.530645 7.789056 27 C 4.968939 8.020913 11.039556 4.835902 6.609439 28 C 6.079628 9.992362 13.521556 7.446489 8.794839 29 C 6.287202 9.382056 12.256424 6.007857 7.765183 30 C 6.759448 10.288425 13.446892 7.222859 8.784933 31 C 8.190485 11.681296 14.707477 8.451280 10.023172 32 H 2.775284 2.360255 6.080105 3.304465 4.075737 33 H 3.334507 3.904171 7.419209 2.568642 2.075250 34 H 3.346018 2.317235 6.386497 3.352830 2.059631 35 H 4.387974 4.966480 6.945137 2.534407 5.202437 36 H 4.787593 3.924956 5.467799 3.116335 5.151491 37 H 3.827562 4.629336 7.092711 3.850251 5.928580 38 H 5.212906 4.584274 6.350720 0.972466 2.488876 39 H 6.458435 4.491683 4.493319 2.328606 3.847701 40 H 6.948979 2.570443 2.608375 5.836208 5.085339 41 H 8.352830 5.191097 2.597625 4.752811 5.391979 42 H 5.822910 3.152819 5.825059 4.845592 2.128035 43 H 2.452446 6.815648 11.105679 6.150795 6.683387 44 H 8.043858 6.190791 6.756434 4.633736 3.130105 45 H 4.439303 8.714735 12.667096 7.041133 8.081512 46 H 4.898190 7.387412 10.111367 3.882223 5.891648 47 H 6.780265 10.858738 14.518107 8.493272 9.731305 48 H 7.108250 9.845545 12.366840 6.148343 8.026326 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.979994 2.254793 0.000000 9 N 7.612547 10.697973 12.767968 0.000000 10 C 3.203387 2.980925 4.424069 10.334289 0.000000 11 C 2.491426 4.471347 5.864645 10.046160 1.558375 12 C 3.551080 2.430196 3.603349 10.353265 1.548997 13 C 4.652171 3.361864 4.203287 11.780248 1.536037 14 C 3.034516 5.407027 6.926093 10.127891 2.553815 15 C 1.297424 4.929543 6.487617 8.869557 2.546984 16 C 5.509467 4.205397 4.389550 12.885814 2.574306 17 C 5.475742 3.644344 4.509932 12.167582 2.548410 18 C 1.379284 6.027056 7.802515 6.864834 4.411189 19 C 6.842343 5.099601 4.859968 14.184199 3.864219 20 C 6.815255 4.634745 4.967899 13.523814 3.842658 21 C 6.049078 2.199935 1.323606 12.300855 3.533918 22 C 2.314159 6.502299 7.984987 7.766157 4.791659 23 C 7.380636 5.253411 5.111325 14.449648 4.328432 24 C 2.458210 6.738690 8.669590 5.389341 5.515966 25 C 6.440678 1.321884 1.355363 11.802778 4.085024 26 C 3.736025 7.974248 9.821095 4.831786 6.818798 27 C 2.841318 6.461845 8.566265 4.832345 5.546861 28 C 4.873831 8.820959 10.747537 3.509326 7.912051 29 C 4.223917 7.475596 9.609738 3.509791 6.841034 30 C 5.069627 8.599564 10.652054 2.595179 7.922546 31 C 6.470769 9.730546 11.798678 1.159993 9.244030 32 H 3.327947 4.961067 5.978730 10.940126 2.140769 33 H 2.963663 2.720369 4.198931 9.368052 2.164683 34 H 3.990795 3.305018 3.917092 10.997487 2.197735 35 H 2.808364 5.334543 7.110469 9.347110 2.829925 36 H 4.068577 5.512329 6.830476 11.091586 2.771298 37 H 3.275010 6.411617 7.883647 10.194388 3.500352 38 H 3.769363 1.992634 4.082497 9.652613 1.934927 39 H 5.246931 3.539997 4.826438 11.463845 2.713406 40 H 7.577862 5.922424 5.387618 15.027228 4.725769 41 H 7.554734 5.218238 5.569370 13.929813 4.711392 42 H 6.375003 3.227743 2.152822 12.896892 3.924969 43 H 3.356717 7.350415 8.732377 7.730781 5.807814 44 H 7.161910 2.101101 2.150388 12.001465 4.923952 45 H 4.091014 8.430835 10.131114 5.633758 7.126023 46 H 2.472398 5.646805 7.817686 5.650009 4.744206 47 H 5.836498 9.801978 11.669108 3.492051 8.899937 48 H 4.856333 7.560133 9.748523 3.492514 7.154029 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838011 4.492072 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672784 4.411556 5.890147 4.293263 2.217670 19 C 4.447795 4.387819 2.448942 4.861069 5.831810 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829760 2.528396 3.456390 6.032848 5.414018 22 C 3.915461 4.551052 6.181976 4.770540 2.436318 23 C 5.075499 5.073332 2.792495 5.193695 6.529358 24 C 4.941010 5.523388 7.021058 5.352707 3.585949 25 C 5.612391 3.475147 4.082733 6.531260 6.171750 26 C 6.160051 6.702879 8.326529 6.588487 4.722508 27 C 5.225860 5.710101 7.008872 5.442127 4.126438 28 C 7.353920 7.816511 9.424272 7.674043 5.972485 29 C 6.587243 6.980462 8.277349 6.710005 5.511133 30 C 7.538295 7.938162 9.403715 7.727671 6.302803 31 C 8.919001 9.261791 10.705447 9.041669 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110277 33 H 2.842353 1.091645 3.462446 4.184150 2.624531 34 H 2.746418 1.088995 2.863251 4.224679 3.072345 35 H 2.167545 4.191448 3.541556 1.090542 2.755589 36 H 2.171109 4.245534 2.704407 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726289 38 H 3.224470 2.424236 2.713673 3.780689 3.754836 39 H 3.754628 3.880246 2.130406 3.633760 4.938849 40 H 5.160704 5.067992 3.424296 5.641642 6.474510 41 H 5.625670 5.706038 3.422494 5.392158 7.024246 42 H 4.987942 2.864166 3.752780 6.272074 5.569089 43 H 4.950316 5.421666 7.181541 5.813791 3.495956 44 H 6.467525 4.458256 4.880711 7.254560 7.021152 45 H 6.338571 6.920587 8.607332 6.861691 4.845973 46 H 4.582864 5.062934 6.147780 4.727646 3.726417 47 H 8.289249 8.742240 10.415553 8.629919 6.866065 48 H 7.054407 7.379985 8.513145 7.064554 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630553 6.796699 0.000000 19 C 1.383865 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512199 4.146596 6.839003 4.231642 4.779687 22 C 6.655545 7.280625 1.367524 8.010965 8.550802 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900540 7.769772 1.475712 9.254058 9.142612 25 C 4.684383 4.172348 7.311624 5.295850 4.835201 26 C 9.124105 9.134304 2.510020 10.489381 10.501550 27 C 8.073718 7.529196 2.484021 9.380184 8.907319 28 C 10.313390 10.123059 3.780481 11.671357 11.503170 29 C 9.392502 8.694729 3.763647 10.680748 10.061200 30 C 10.434978 9.928174 4.269691 11.759698 11.305408 31 C 11.782712 11.147551 5.704854 13.092414 12.514321 32 H 2.751626 3.851084 4.310076 3.981717 4.821308 33 H 4.138235 4.472324 3.619679 5.461279 5.724292 34 H 2.923692 4.160113 4.698737 4.202664 5.157699 35 H 4.564422 3.834086 4.110043 5.586303 4.990223 36 H 3.375766 3.006458 5.356513 4.162728 3.855266 37 H 4.557374 4.631752 4.321659 5.525827 5.585501 38 H 3.997465 2.872397 4.913056 5.045469 4.186753 39 H 3.350796 1.082976 6.587362 3.865984 2.145379 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413433 4.633228 7.090513 4.059970 5.146709 43 H 7.572829 8.317693 2.212357 8.917987 9.575032 44 H 5.568854 4.711380 8.037554 6.063852 5.265429 45 H 9.262022 9.535381 2.740328 10.627908 10.875472 46 H 7.296768 6.558395 2.673253 8.561069 7.928160 47 H 11.252749 11.158065 4.654797 12.618372 12.535893 48 H 9.717837 8.765448 4.630818 10.952235 10.099605 21 22 23 24 25 21 C 0.000000 22 C 6.887805 0.000000 23 C 4.793420 8.844267 0.000000 24 C 7.842948 2.537897 9.783402 0.000000 25 C 2.091281 7.716040 5.337611 8.015704 0.000000 26 C 8.968596 3.031570 11.090638 1.400532 9.218916 27 C 7.911869 3.763492 9.721594 1.400280 7.722820 28 C 9.999052 4.411664 12.189182 2.421699 10.037920 29 C 9.059649 4.946483 10.951941 2.422017 8.678063 30 C 10.041016 5.207939 12.127693 2.794163 9.793624 31 C 11.273015 6.619146 13.399389 4.229348 10.874207 32 H 4.832722 4.221108 4.846572 5.693976 5.970460 33 H 3.238961 3.841547 6.110554 4.617391 3.884532 34 H 2.644533 4.519182 5.146458 5.957293 4.136235 35 H 6.343412 4.880610 5.735322 4.918552 6.513540 36 H 6.019895 5.791776 4.337555 6.413321 6.495712 37 H 6.910558 4.657024 5.955680 5.393423 7.551910 38 H 3.704681 5.656228 5.087385 5.588697 3.184517 39 H 4.595922 7.261572 3.369160 7.389757 4.182944 40 H 4.722142 8.516181 2.161388 9.973696 6.026409 41 H 5.584125 9.420607 2.144251 9.811964 5.309025 42 H 1.080325 6.935550 4.875526 8.213576 3.150641 43 H 7.626818 1.079885 9.814515 2.942680 8.520619 44 H 3.135539 8.553135 5.900926 8.605779 1.080410 45 H 9.184255 2.744562 11.344297 2.162200 9.659344 46 H 7.222114 4.025515 8.807315 2.146580 6.913918 47 H 10.899179 5.074817 13.184703 3.404353 11.000449 48 H 9.327049 5.884777 11.093195 3.404988 8.707530 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788421 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149324 8.073746 7.527792 8.391040 33 H 5.757497 4.828312 6.832141 6.066901 6.965484 34 H 7.023434 6.362577 8.230706 7.672663 8.517383 35 H 6.212382 4.762218 7.163736 5.942785 7.048770 36 H 7.669822 6.423005 8.738876 7.661683 8.736499 37 H 6.492505 5.654588 7.606937 6.901215 7.786362 38 H 6.948162 5.177840 7.789835 6.254183 7.489442 39 H 8.782794 6.971169 9.663797 8.044037 9.336565 40 H 11.151004 10.207390 12.381713 11.535211 12.558750 41 H 11.193708 9.449234 12.122569 10.524493 11.819399 42 H 9.270892 8.448506 10.383536 9.653900 10.558197 43 H 2.929464 4.299345 4.257897 5.300046 5.282895 44 H 9.812744 8.162356 10.524468 8.998498 10.153303 45 H 1.084261 3.402121 2.131748 3.872906 3.385107 46 H 3.392283 1.083461 3.871828 2.146050 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157632 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279871 3.311404 0.000000 34 H 9.881690 2.593495 1.778245 0.000000 35 H 8.298113 3.058455 4.283801 4.731120 0.000000 36 H 10.024196 2.492584 4.743930 4.530576 1.775880 37 H 9.105255 2.474361 4.898117 4.856641 1.774419 38 H 8.656454 4.034875 2.572673 3.479113 3.481532 39 H 10.486972 4.307004 4.508511 4.617253 3.520160 40 H 13.918179 4.511761 6.141408 4.678065 6.461817 41 H 12.964754 5.797308 6.571435 6.157510 5.546180 42 H 11.838434 4.756442 3.632056 2.540605 6.742305 43 H 6.622810 5.156436 4.671902 5.293424 5.938714 44 H 11.138715 6.907500 4.774802 5.187901 7.120401 45 H 4.583630 6.828221 6.012124 7.076291 6.644670 46 H 4.597356 5.589818 4.283359 5.827635 3.960622 47 H 2.675806 8.947589 7.746686 9.088707 8.163821 48 H 2.675812 8.059960 6.517684 8.175745 6.188076 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980084 4.815709 0.000000 39 H 3.152560 4.691477 2.393583 0.000000 40 H 4.970539 6.179392 6.022940 4.948347 0.000000 41 H 4.520244 6.286874 4.733699 2.493943 4.298062 42 H 6.245961 7.042928 4.522056 5.254035 4.318842 43 H 6.830357 5.623639 6.644711 8.319400 9.355928 44 H 7.183433 8.308048 3.708363 4.557536 6.825333 45 H 7.949744 6.655195 7.500088 9.294512 11.201765 46 H 5.631510 5.100128 4.219304 5.944314 9.440581 47 H 9.706810 8.492904 8.836089 10.724633 13.291468 48 H 7.932088 7.348911 6.309604 8.009302 11.863982 41 42 43 44 45 41 H 0.000000 42 H 6.041868 0.000000 43 H 10.463810 7.606598 0.000000 44 H 5.539609 4.166563 9.360699 0.000000 45 H 11.637224 9.364650 2.295252 10.334900 0.000000 46 H 8.426104 7.828001 4.765981 7.323377 4.294920 47 H 13.175587 11.237061 4.714666 11.497252 2.454833 48 H 10.460060 10.014871 6.315979 8.904758 4.956935 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833778 0.0627177 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289880625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868711694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2047 93. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000390 -0.000003311 -0.000002231 2 9 0.000000354 -0.000002295 -0.000000357 3 9 -0.000000268 0.000002037 0.000000476 4 8 -0.000000397 0.000001653 0.000000399 5 7 0.000000332 -0.000001325 0.000003655 6 7 -0.000000097 -0.000000507 -0.000001483 7 7 -0.000000361 0.000000713 0.000004235 8 7 0.000000878 -0.000000718 0.000005490 9 7 -0.000000383 0.000001828 -0.000000692 10 6 0.000000185 0.000000183 0.000000205 11 6 0.000000134 -0.000000607 -0.000001623 12 6 0.000000173 -0.000001191 0.000001600 13 6 -0.000000169 0.000000657 0.000000148 14 6 -0.000000266 0.000001098 -0.000003138 15 6 0.000000307 -0.000001308 -0.000002076 16 6 0.000000044 -0.000000503 -0.000000109 17 6 -0.000000463 0.000002336 0.000000607 18 6 0.000000029 -0.000001255 -0.000001910 19 6 0.000000067 -0.000000119 0.000000058 20 6 -0.000000405 0.000002842 0.000000685 21 6 0.000000394 -0.000001720 0.000004229 22 6 0.000000688 -0.000003455 -0.000002057 23 6 -0.000000386 0.000001517 0.000000417 24 6 0.000000167 -0.000000771 -0.000001526 25 6 -0.000000481 0.000001156 0.000005243 26 6 0.000000315 -0.000001775 -0.000002034 27 6 -0.000000237 0.000000933 -0.000000894 28 6 0.000000168 -0.000001159 -0.000001635 29 6 -0.000000346 0.000001605 -0.000000502 30 6 -0.000000199 0.000000529 -0.000001164 31 6 -0.000000096 0.000001605 -0.000000573 32 1 0.000000280 -0.000001402 -0.000002194 33 1 0.000000282 -0.000001507 0.000001669 34 1 0.000000470 -0.000002615 0.000001046 35 1 -0.000000449 0.000002175 -0.000002641 36 1 -0.000000387 0.000001771 -0.000003020 37 1 -0.000000251 0.000000693 -0.000004400 38 1 -0.000000343 0.000001774 0.000001831 39 1 -0.000000381 0.000003409 0.000000833 40 1 0.000000201 -0.000001160 -0.000000190 41 1 -0.000000766 0.000004197 0.000000936 42 1 0.000000584 -0.000002886 0.000003765 43 1 0.000000765 -0.000004398 -0.000002330 44 1 -0.000000069 0.000001655 0.000006549 45 1 0.000000468 -0.000003102 -0.000002673 46 1 -0.000000292 0.000001626 -0.000000403 47 1 0.000000295 -0.000001831 -0.000002207 48 1 -0.000000477 0.000002926 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000816 RMS 0.000000129 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 18 100 114 DE= 7.73D-11 DEPred=-1.78D-11 R=-4.35D+00 Trust test=-4.35D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00133 0.00230 0.00313 0.00528 0.00632 Eigenvalues --- 0.00773 0.00960 0.01193 0.01492 0.01595 Eigenvalues --- 0.01784 0.01881 0.02013 0.02075 0.02101 Eigenvalues --- 0.02150 0.02158 0.02181 0.02202 0.02205 Eigenvalues --- 0.02211 0.02228 0.02238 0.02260 0.02268 Eigenvalues --- 0.02276 0.02286 0.02292 0.02319 0.02483 Eigenvalues --- 0.02531 0.02665 0.03131 0.03919 0.04175 Eigenvalues --- 0.04957 0.05198 0.05432 0.05575 0.05611 Eigenvalues --- 0.05690 0.05945 0.06075 0.06521 0.07097 Eigenvalues --- 0.07814 0.08397 0.08755 0.09342 0.12416 Eigenvalues --- 0.14539 0.15244 0.15451 0.15878 0.15983 Eigenvalues --- 0.15992 0.15999 0.16003 0.16007 0.16014 Eigenvalues --- 0.16069 0.16100 0.16141 0.16408 0.17224 Eigenvalues --- 0.17878 0.19085 0.21692 0.21995 0.22131 Eigenvalues --- 0.22855 0.23134 0.23261 0.24054 0.24120 Eigenvalues --- 0.24497 0.24804 0.24870 0.25029 0.25288 Eigenvalues --- 0.25559 0.25921 0.26329 0.26956 0.27416 Eigenvalues --- 0.28737 0.29629 0.30364 0.31750 0.31999 Eigenvalues --- 0.32393 0.33294 0.33851 0.34506 0.34521 Eigenvalues --- 0.34648 0.34682 0.34757 0.35136 0.35212 Eigenvalues --- 0.35468 0.35491 0.35557 0.35593 0.35672 Eigenvalues --- 0.35754 0.35770 0.36017 0.36063 0.36560 Eigenvalues --- 0.37332 0.40550 0.42157 0.42223 0.42853 Eigenvalues --- 0.43214 0.43429 0.44023 0.45827 0.46258 Eigenvalues --- 0.46648 0.46881 0.47538 0.47650 0.47860 Eigenvalues --- 0.47961 0.48637 0.50181 0.50407 0.51888 Eigenvalues --- 0.52545 0.53562 0.55277 0.56347 0.61332 Eigenvalues --- 0.63913 0.65984 1.28810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.28473205D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37782 0.62218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 -0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 0.00000 2.12499 A51 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 -0.00000 -0.00000 -0.00000 1.92755 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1.05667 D62 -1.03103 0.00000 0.00000 0.00000 0.00001 -1.03102 D63 1.92998 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22227 0.00000 0.00001 0.00001 0.00002 -1.22226 D65 -2.17099 0.00000 0.00000 0.00001 0.00001 -2.17097 D66 0.95995 0.00000 0.00001 0.00001 0.00002 0.95996 D67 -0.10477 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02617 0.00000 0.00001 0.00001 0.00002 3.02618 D69 -0.00453 0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 -0.00000 -0.00000 0.00000 0.00000 -3.13279 D74 0.01624 -0.00000 -0.00000 0.00000 0.00000 0.01624 D75 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00001 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92637 0.00000 0.00000 0.00005 0.00005 -2.92632 D90 0.21685 0.00000 0.00000 0.00005 0.00005 0.21690 D91 0.22989 0.00000 -0.00000 0.00005 0.00005 0.22995 D92 -2.91007 0.00000 -0.00000 0.00005 0.00005 -2.91002 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00001 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.680981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701316 2.596193 2 9 0 -3.549689 -0.999806 1.766530 3 9 0 -6.991861 -0.956866 -1.398977 4 8 0 -0.814831 0.236484 -1.265647 5 7 0 -2.119188 2.019124 0.700683 6 7 0 1.555772 -1.052691 0.249863 7 7 0 -1.848935 2.725762 -0.421587 8 7 0 -3.658764 3.572146 0.623516 9 7 0 8.633150 0.990317 -1.670478 10 6 0 -1.514148 -0.222369 -0.134588 11 6 0 -0.878716 -1.580856 0.288816 12 6 0 -1.367182 0.817515 1.004023 13 6 0 -2.998762 -0.433024 -0.467693 14 6 0 -0.818946 -2.561855 -0.886566 15 6 0 0.489499 -1.408402 0.897814 16 6 0 -3.943044 -0.806083 0.487341 17 6 0 -3.470913 -0.247499 -1.767022 18 6 0 2.659023 -0.984271 1.074836 19 6 0 -5.286139 -0.988398 0.208163 20 6 0 -4.810071 -0.419804 -2.100277 21 6 0 -3.203784 2.529754 1.300527 22 6 0 2.417582 -1.300378 2.383234 23 6 0 -5.695398 -0.787350 -1.100651 24 6 0 3.954073 -0.573987 0.498435 25 6 0 -2.799271 3.644586 -0.421965 26 6 0 5.152261 -0.726575 1.207344 27 6 0 3.990505 -0.017024 -0.785796 28 6 0 6.357690 -0.323877 0.655582 29 6 0 5.190538 0.387176 -1.349128 30 6 0 6.379750 0.236122 -0.627248 31 6 0 7.625949 0.652939 -1.204318 32 1 0 -1.530207 -1.997643 1.061670 33 1 0 -0.313031 1.081603 1.107518 34 1 0 -1.735201 0.429373 1.952611 35 1 0 -0.160317 -2.178864 -1.666827 36 1 0 -1.815098 -2.714642 -1.308505 37 1 0 -0.436392 -3.527073 -0.546703 38 1 0 -1.012709 1.183291 -1.366101 39 1 0 -2.758105 0.033313 -2.532455 40 1 0 -5.983043 -1.274853 0.985302 41 1 0 -5.163975 -0.273351 -3.113412 42 1 0 -3.613133 2.120635 2.212754 43 1 0 3.102497 -1.307199 3.218097 44 1 0 -2.866900 4.390557 -1.200579 45 1 0 5.152773 -1.174202 2.194892 46 1 0 3.064219 0.097116 -1.336118 47 1 0 7.280697 -0.446811 1.210487 48 1 0 5.210196 0.820073 -2.342815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599891 4.266376 6.292660 0.000000 5 N 5.073724 3.506609 6.083423 2.957298 0.000000 6 N 2.560114 5.326238 8.705739 3.094915 4.810886 7 N 5.960634 4.643305 6.400526 2.824591 1.353463 8 N 7.159221 4.713929 5.975949 4.773210 2.188178 9 N 9.348039 12.813867 15.748214 9.486649 11.058645 10 C 3.851061 2.891727 5.669524 1.406729 2.467396 11 C 2.834488 3.107307 6.372484 2.392313 3.829917 12 C 3.663053 2.940648 6.368662 2.407092 1.449619 13 C 5.014795 2.369920 4.133588 2.419613 2.855132 14 C 3.920875 4.115322 6.398706 2.823901 5.019498 15 C 1.745048 4.151705 7.838998 3.014546 4.311849 16 C 5.234237 1.352251 3.588345 3.734385 3.369534 17 C 6.251301 3.613608 3.610504 2.745976 3.613074 18 C 2.534346 6.247142 9.962935 4.362999 5.656118 19 C 6.542567 2.333216 2.343797 4.864674 4.395150 20 C 7.400015 4.108183 2.353820 4.133916 4.586349 21 C 5.942853 3.576955 5.813207 4.189444 1.340487 22 C 1.715562 6.006579 10.146958 5.111239 5.867909 23 C 7.497680 3.587469 1.341101 4.989528 4.889823 24 C 3.981617 7.622062 11.115766 5.148912 6.606787 25 C 7.097817 5.188739 6.301248 4.032984 2.089253 26 C 4.705642 8.724178 12.422787 6.530647 7.789066 27 C 4.968936 8.020895 11.039550 4.835884 6.609377 28 C 6.079628 9.992360 13.521554 7.446488 8.794837 29 C 6.287199 9.382037 12.256418 6.007839 7.765119 30 C 6.759446 10.288413 13.446887 7.222849 8.784899 31 C 8.190483 11.681283 14.707472 8.451269 10.023132 32 H 2.775282 2.360257 6.080104 3.304466 4.075737 33 H 3.334520 3.904167 7.419209 2.568646 2.075251 34 H 3.346034 2.317228 6.386492 3.352831 2.059631 35 H 4.387966 4.966484 6.945144 2.534411 5.202440 36 H 4.787589 3.924960 5.467800 3.116330 5.151490 37 H 3.827552 4.629335 7.092708 3.850254 5.928581 38 H 5.212918 4.584273 6.350718 0.972466 2.488877 39 H 6.458437 4.491683 4.493320 2.328603 3.847705 40 H 6.948982 2.570443 2.608375 5.836208 5.085338 41 H 8.352833 5.191097 2.597624 4.752811 5.391983 42 H 5.822924 3.152823 5.825068 4.845595 2.128035 43 H 2.452448 6.815652 11.105682 6.150803 6.683397 44 H 8.043872 6.190796 6.756448 4.633740 3.130106 45 H 4.439305 8.714743 12.667094 7.041140 8.081548 46 H 4.898185 7.387384 10.111359 3.882192 5.891552 47 H 6.780267 10.858741 14.518106 8.493274 9.731320 48 H 7.108246 9.845520 12.366833 6.148318 8.026237 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979980 2.254793 0.000000 9 N 7.612548 10.697925 12.767906 0.000000 10 C 3.203381 2.980927 4.424075 10.334275 0.000000 11 C 2.491426 4.471348 5.864650 10.046162 1.558375 12 C 3.551068 2.430197 3.603350 10.353234 1.548997 13 C 4.652166 3.361867 4.203299 11.780236 1.536038 14 C 3.034523 5.407030 6.926102 10.127910 2.553815 15 C 1.297424 4.929543 6.487618 8.869557 2.546985 16 C 5.509464 4.205398 4.389561 12.885802 2.574306 17 C 5.475739 3.644350 4.509950 12.167574 2.548411 18 C 1.379284 6.027048 7.802503 6.864834 4.411186 19 C 6.842340 5.099602 4.859982 14.184189 3.864219 20 C 6.815252 4.634751 4.967919 13.523807 3.842658 21 C 6.049065 2.199935 1.323605 12.300803 3.533923 22 C 2.314160 6.502306 7.984991 7.766154 4.791663 23 C 7.380634 5.253414 5.111343 14.449640 4.328432 24 C 2.458210 6.738671 8.669565 5.389340 5.515959 25 C 6.440665 1.321884 1.355362 11.802720 4.085029 26 C 3.736021 7.974258 9.821101 4.831787 6.818799 27 C 2.841324 6.461778 8.566190 4.832345 5.546841 28 C 4.873828 8.820957 10.747529 3.509327 7.912049 29 C 4.223922 7.475526 9.609657 3.509790 6.841014 30 C 5.069628 8.599526 10.652006 2.595179 7.922535 31 C 6.470770 9.730502 11.798623 1.159993 9.244017 32 H 3.327947 4.961068 5.978736 10.940127 2.140769 33 H 2.963648 2.720372 4.198928 9.368017 2.164684 34 H 3.990786 3.305019 3.917092 10.997461 2.197733 35 H 2.808368 5.334548 7.110480 9.347128 2.829927 36 H 4.068581 5.512328 6.830484 11.091602 2.771295 37 H 3.275026 6.411620 7.883654 10.194424 3.500352 38 H 3.769357 1.992635 4.082501 9.652590 1.934927 39 H 5.246926 3.540004 4.826456 11.463837 2.713405 40 H 7.577859 5.922424 5.387630 15.027217 4.725769 41 H 7.554732 5.218245 5.569392 13.929809 4.711392 42 H 6.374991 3.227743 2.152822 12.896843 3.924974 43 H 3.356717 7.350425 8.732383 7.730775 5.807819 44 H 7.161897 2.101101 2.150388 12.001400 4.923957 45 H 4.091004 8.430871 10.131151 5.633760 7.126030 46 H 2.472409 5.646701 7.817577 5.650009 4.744175 47 H 5.836494 9.801993 11.669121 3.492051 8.899939 48 H 4.856340 7.560033 9.748409 3.492511 7.154003 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495295 0.000000 16 C 3.166985 3.088381 1.393891 3.838013 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672784 4.411550 5.890144 4.293267 2.217670 19 C 4.447796 4.387817 2.448942 4.861071 5.831810 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829764 2.528396 3.456399 6.032853 5.414018 22 C 3.915461 4.551058 6.181979 4.770538 2.436318 23 C 5.075499 5.073332 2.792495 5.193697 6.529358 24 C 4.941010 5.523373 7.021053 5.352715 3.585949 25 C 5.612396 3.475148 4.082742 6.531267 6.171751 26 C 6.160046 6.702886 8.326529 6.588476 4.722504 27 C 5.225866 5.710054 7.008858 5.442163 4.126442 28 C 7.353917 7.816511 9.424270 7.674039 5.972482 29 C 6.587249 6.980415 8.277335 6.710040 5.511136 30 C 7.538296 7.938137 9.403706 7.727686 6.302803 31 C 8.919003 9.261763 10.705438 9.041687 7.719909 32 H 1.093370 2.820463 2.635079 2.149385 2.110277 33 H 2.842352 1.091645 3.462447 4.184150 2.624529 34 H 2.746416 1.088995 2.863247 4.224677 3.072345 35 H 2.167545 4.191449 3.541560 1.090542 2.755587 36 H 2.171109 4.245532 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780690 3.754839 39 H 3.754626 3.880246 2.130405 3.633756 4.938848 40 H 5.160706 5.067990 3.424296 5.641645 6.474510 41 H 5.625670 5.706039 3.422494 5.392158 7.024246 42 H 4.987947 2.864166 3.752788 6.272079 5.569089 43 H 4.950316 5.421675 7.181545 5.813788 3.495957 44 H 6.467530 4.458257 4.880721 7.254568 7.021153 45 H 6.338560 6.920615 8.607335 6.861661 4.845966 46 H 4.582874 5.062860 6.147760 4.727705 3.726422 47 H 8.289244 8.742252 10.415554 8.629905 6.866061 48 H 7.054416 7.379921 8.513126 7.064605 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796697 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512206 4.146607 6.838992 4.231649 4.779699 22 C 6.655547 7.280628 1.367524 8.010966 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900535 7.769768 1.475712 9.254054 9.142609 25 C 4.684390 4.172362 7.311614 5.295858 4.835216 26 C 9.124105 9.134302 2.510020 10.489380 10.501548 27 C 8.073704 7.529188 2.484021 9.380173 8.907313 28 C 10.313387 10.123057 3.780481 11.671355 11.503167 29 C 9.392487 8.694721 3.763646 10.680736 10.061193 30 C 10.434969 9.928168 4.269690 11.759690 11.305403 31 C 11.782701 11.147545 5.704853 13.092406 12.514316 32 H 2.751627 3.851083 4.310075 3.981717 4.821306 33 H 4.138234 4.472327 3.619669 5.461277 5.724294 34 H 2.923686 4.160110 4.698732 4.202657 5.157696 35 H 4.564427 3.834091 4.110042 5.586309 4.990228 36 H 3.375768 3.006452 5.356515 4.162731 3.855262 37 H 4.557372 4.631748 4.321669 5.525825 5.585497 38 H 3.997464 2.872396 4.913055 5.045467 4.186751 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413440 4.633238 7.090503 4.059978 5.146720 43 H 7.572833 8.317697 2.212357 8.917990 9.575035 44 H 5.568862 4.711396 8.037544 6.063862 5.265448 45 H 9.262026 9.535381 2.740326 10.627911 10.875470 46 H 7.296747 6.558383 2.673253 8.561053 7.928152 47 H 11.252750 11.158064 4.654797 12.618373 12.535891 48 H 9.717817 8.765437 4.630818 10.952219 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793430 8.844269 0.000000 24 C 7.842926 2.537896 9.783399 0.000000 25 C 2.091282 7.716046 5.337623 8.015681 0.000000 26 C 8.968604 3.031573 11.090637 1.400532 9.218924 27 C 7.911802 3.763487 9.721587 1.400280 7.722746 28 C 9.999048 4.411665 12.189179 2.421699 10.037915 29 C 9.059578 4.946478 10.951933 2.422017 8.677983 30 C 10.040976 5.207936 12.127687 2.794162 9.793579 31 C 11.272968 6.619143 13.399382 4.229348 10.874154 32 H 4.832726 4.221108 4.846571 5.693976 5.970464 33 H 3.238958 3.841553 6.110554 4.617373 3.884532 34 H 2.644532 4.519191 5.146453 5.957282 4.136236 35 H 6.343420 4.880604 5.735328 4.918557 6.513550 36 H 6.019900 5.791775 4.337555 6.413328 6.495716 37 H 6.910562 4.657023 5.955676 5.393442 7.551916 38 H 3.704684 5.656237 5.087383 5.588689 3.184520 39 H 4.595933 7.261574 3.369160 7.389752 4.182960 40 H 4.722148 8.516182 2.161388 9.973692 6.026415 41 H 5.584138 9.420610 2.144251 9.811963 5.309043 42 H 1.080325 6.935554 4.875536 8.213555 3.150641 43 H 7.626825 1.079885 9.814519 2.942677 8.520627 44 H 3.135540 8.553140 5.900940 8.605755 1.080410 45 H 9.184292 2.744569 11.344296 2.162199 9.659382 46 H 7.222015 4.025507 8.807305 2.146580 6.913808 47 H 10.899193 5.074820 13.184702 3.404353 11.000463 48 H 9.326951 5.884771 11.093185 3.404988 8.707416 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527797 8.391041 33 H 5.757507 4.828254 6.832140 6.066845 6.965455 34 H 7.023445 6.362535 8.230709 7.672622 8.517362 35 H 6.212366 4.762257 7.163727 5.942823 7.048784 36 H 7.669810 6.423036 8.738871 7.661713 8.736512 37 H 6.492496 5.654646 7.606938 6.901273 7.786392 38 H 6.948170 5.177805 7.789836 6.254148 7.489425 39 H 8.782790 6.971161 9.663792 8.044029 9.336559 40 H 11.151004 10.207378 12.381711 11.535198 12.558742 41 H 11.193706 9.449232 12.122567 10.524491 11.819397 42 H 9.270900 8.448443 10.383532 9.653833 10.558158 43 H 2.929469 4.299334 4.257898 5.300035 5.282888 44 H 9.812751 8.162280 10.524462 8.998413 10.153255 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279839 3.311401 0.000000 34 H 9.881665 2.593493 1.778245 0.000000 35 H 8.298130 3.058454 4.283802 4.731120 0.000000 36 H 10.024211 2.492585 4.743928 4.530573 1.775881 37 H 9.105289 2.474359 4.898118 4.856638 1.774419 38 H 8.656434 4.034876 2.572680 3.479114 3.481536 39 H 10.486966 4.307000 4.508514 4.617251 3.520162 40 H 13.918170 4.511762 6.141405 4.678058 6.461823 41 H 12.964752 5.797306 6.571438 6.157506 5.546186 42 H 11.838389 4.756447 3.632053 2.540604 6.742312 43 H 6.622803 5.156436 4.671910 5.293436 5.938707 44 H 11.138657 6.907505 4.774802 5.187902 7.120412 45 H 4.583631 6.828211 6.012158 7.076323 6.644633 46 H 4.597356 5.589827 4.283269 5.827570 3.960693 47 H 2.675805 8.947585 7.746700 9.088723 8.163801 48 H 2.675812 8.059968 6.517609 8.175688 6.188133 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815712 0.000000 39 H 3.152550 4.691472 2.393582 0.000000 40 H 4.970544 6.179391 6.022938 4.948347 0.000000 41 H 4.520240 6.286870 4.733698 2.493945 4.298062 42 H 6.245966 7.042932 4.522059 5.254045 4.318848 43 H 6.830356 5.623637 6.644722 8.319403 9.355931 44 H 7.183438 8.308055 3.708366 4.557554 6.825341 45 H 7.949715 6.655156 7.500108 9.294508 11.201769 46 H 5.631561 5.100216 4.219244 5.944304 9.440563 47 H 9.706795 8.492891 8.836098 10.724630 13.291470 48 H 7.932135 7.348989 6.309552 8.009293 11.863965 41 42 43 44 45 41 H 0.000000 42 H 6.041880 0.000000 43 H 10.463813 7.606605 0.000000 44 H 5.539631 4.166563 9.360706 0.000000 45 H 11.637220 9.364688 2.295271 10.334937 0.000000 46 H 8.426102 7.827909 4.765967 7.323263 4.294920 47 H 13.175585 11.237075 4.714672 11.497265 2.454835 48 H 10.460058 10.014779 6.315966 8.904636 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290517335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869348597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000003 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1330 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1330 231. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000648 -0.000003561 -0.000002247 2 9 0.000000359 -0.000002297 -0.000000342 3 9 -0.000000317 0.000001996 0.000000472 4 8 -0.000000463 0.000001621 0.000000644 5 7 0.000000396 -0.000001008 0.000003356 6 7 0.000000063 -0.000000473 -0.000001723 7 7 -0.000000172 0.000000633 0.000004309 8 7 0.000000036 -0.000000824 0.000005553 9 7 -0.000000349 0.000001847 -0.000000532 10 6 -0.000000000 0.000000182 0.000000170 11 6 -0.000000013 -0.000000339 -0.000001837 12 6 0.000000170 -0.000001410 0.000001526 13 6 -0.000000033 0.000000677 0.000000287 14 6 -0.000000243 0.000001181 -0.000003017 15 6 0.000000178 -0.000001150 -0.000001848 16 6 0.000000079 -0.000000538 -0.000000134 17 6 -0.000000376 0.000002364 0.000000619 18 6 0.000000270 -0.000001530 -0.000001762 19 6 0.000000050 -0.000000173 0.000000034 20 6 -0.000000471 0.000002882 0.000000658 21 6 0.000000498 -0.000001567 0.000004201 22 6 0.000000440 -0.000003214 -0.000002174 23 6 -0.000000304 0.000001574 0.000000410 24 6 0.000000072 -0.000000751 -0.000001552 25 6 0.000000142 0.000000750 0.000005414 26 6 0.000000220 -0.000001782 -0.000002030 27 6 -0.000000154 0.000000836 -0.000000732 28 6 0.000000161 -0.000001076 -0.000001766 29 6 -0.000000312 0.000001620 -0.000000630 30 6 -0.000000169 0.000000534 -0.000000964 31 6 -0.000000198 0.000001504 -0.000000855 32 1 0.000000189 -0.000001411 -0.000002146 33 1 0.000000267 -0.000001474 0.000001562 34 1 0.000000536 -0.000002544 0.000001092 35 1 -0.000000430 0.000002165 -0.000002734 36 1 -0.000000358 0.000001736 -0.000003039 37 1 -0.000000203 0.000000688 -0.000004436 38 1 -0.000000285 0.000001744 0.000001915 39 1 -0.000000532 0.000003421 0.000000775 40 1 0.000000200 -0.000001166 -0.000000194 41 1 -0.000000698 0.000004213 0.000000938 42 1 0.000000632 -0.000002852 0.000003736 43 1 0.000000673 -0.000004359 -0.000002309 44 1 -0.000000171 0.000001671 0.000006564 45 1 0.000000498 -0.000003039 -0.000002617 46 1 -0.000000311 0.000001633 -0.000000483 47 1 0.000000281 -0.000001817 -0.000002137 48 1 -0.000000497 0.000002883 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000050 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 100 115 DE= -6.55D-11 DEPred=-4.68D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00172 0.00238 0.00327 0.00533 0.00642 Eigenvalues --- 0.00760 0.00924 0.01229 0.01496 0.01595 Eigenvalues --- 0.01784 0.01876 0.02015 0.02078 0.02100 Eigenvalues --- 0.02149 0.02160 0.02182 0.02200 0.02205 Eigenvalues --- 0.02211 0.02230 0.02238 0.02259 0.02269 Eigenvalues --- 0.02276 0.02284 0.02295 0.02319 0.02485 Eigenvalues --- 0.02526 0.02669 0.03144 0.03916 0.04208 Eigenvalues --- 0.04941 0.05148 0.05364 0.05538 0.05611 Eigenvalues --- 0.05672 0.05935 0.06113 0.06491 0.07244 Eigenvalues --- 0.07820 0.08404 0.08696 0.09339 0.12406 Eigenvalues --- 0.14592 0.15205 0.15403 0.15843 0.15984 Eigenvalues --- 0.15992 0.15999 0.16003 0.16007 0.16014 Eigenvalues --- 0.16070 0.16092 0.16127 0.16418 0.17270 Eigenvalues --- 0.17853 0.18955 0.21534 0.21981 0.22183 Eigenvalues --- 0.22849 0.23195 0.23220 0.23950 0.24107 Eigenvalues --- 0.24433 0.24724 0.24857 0.24974 0.25255 Eigenvalues --- 0.25435 0.25919 0.26300 0.26890 0.27459 Eigenvalues --- 0.28658 0.29655 0.30281 0.31289 0.31959 Eigenvalues --- 0.32506 0.32921 0.33774 0.34504 0.34519 Eigenvalues --- 0.34627 0.34679 0.34722 0.35045 0.35195 Eigenvalues --- 0.35440 0.35492 0.35555 0.35591 0.35674 Eigenvalues --- 0.35743 0.35784 0.36031 0.36068 0.36394 Eigenvalues --- 0.37308 0.40633 0.42034 0.42165 0.42724 Eigenvalues --- 0.43087 0.43465 0.44196 0.45803 0.46159 Eigenvalues --- 0.46648 0.46877 0.47532 0.47632 0.47823 Eigenvalues --- 0.47949 0.48679 0.50197 0.50363 0.51838 Eigenvalues --- 0.52548 0.53611 0.55241 0.56360 0.61382 Eigenvalues --- 0.63471 0.65591 1.28600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.25077818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74507 0.25493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 -0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 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0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 -0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 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D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.226104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701322 2.596190 2 9 0 -3.549694 -0.999806 1.766529 3 9 0 -6.991861 -0.956866 -1.398985 4 8 0 -0.814833 0.236485 -1.265648 5 7 0 -2.119186 2.019123 0.700690 6 7 0 1.555771 -1.052694 0.249861 7 7 0 -1.848936 2.725763 -0.421579 8 7 0 -3.658754 3.572153 0.623538 9 7 0 8.633148 0.990314 -1.670482 10 6 0 -1.514149 -0.222370 -0.134589 11 6 0 -0.878717 -1.580859 0.288811 12 6 0 -1.367181 0.817511 1.004025 13 6 0 -2.998763 -0.433023 -0.467694 14 6 0 -0.818945 -2.561854 -0.886574 15 6 0 0.489498 -1.408406 0.897811 16 6 0 -3.943047 -0.806082 0.487338 17 6 0 -3.470911 -0.247500 -1.767024 18 6 0 2.659021 -0.984272 1.074835 19 6 0 -5.286141 -0.988397 0.208158 20 6 0 -4.810069 -0.419804 -2.100282 21 6 0 -3.203774 2.529758 1.300544 22 6 0 2.417579 -1.300381 2.383232 23 6 0 -5.695398 -0.787349 -1.100656 24 6 0 3.954071 -0.573987 0.498435 25 6 0 -2.799267 3.644593 -0.421949 26 6 0 5.152256 -0.726545 1.207356 27 6 0 3.990507 -0.017054 -0.785809 28 6 0 6.357685 -0.323846 0.655593 29 6 0 5.190539 0.387146 -1.349142 30 6 0 6.379748 0.236122 -0.627249 31 6 0 7.625946 0.652940 -1.204320 32 1 0 -1.530208 -1.997648 1.061664 33 1 0 -0.313029 1.081598 1.107519 34 1 0 -1.735199 0.429367 1.952612 35 1 0 -0.160315 -2.178861 -1.666832 36 1 0 -1.815097 -2.714638 -1.308515 37 1 0 -0.436393 -3.527073 -0.546713 38 1 0 -1.012716 1.183291 -1.366102 39 1 0 -2.758102 0.033312 -2.532455 40 1 0 -5.983046 -1.274851 0.985296 41 1 0 -5.163971 -0.273352 -3.113417 42 1 0 -3.613119 2.120638 2.212772 43 1 0 3.102493 -1.307204 3.218097 44 1 0 -2.866898 4.390566 -1.200560 45 1 0 5.152766 -1.174148 2.194914 46 1 0 3.064224 0.097063 -1.336141 47 1 0 7.280689 -0.446757 1.210508 48 1 0 5.210200 0.820019 -2.342838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599891 4.266377 6.292657 0.000000 5 N 5.073721 3.506607 6.083429 2.957299 0.000000 6 N 2.560114 5.326242 8.705739 3.094917 4.810885 7 N 5.960633 4.643302 6.400527 2.824593 1.353463 8 N 7.159216 4.713929 5.975970 4.773216 2.188179 9 N 9.348040 12.813870 15.748210 9.486648 11.058643 10 C 3.851060 2.891729 5.669524 1.406728 2.467397 11 C 2.834488 3.107313 6.372484 2.392313 3.829918 12 C 3.663049 2.940649 6.368665 2.407092 1.449619 13 C 5.014794 2.369920 4.133587 2.419611 2.855135 14 C 3.920876 4.115330 6.398706 2.823900 5.019500 15 C 1.745048 4.151710 7.838997 3.014547 4.311848 16 C 5.234238 1.352251 3.588345 3.734384 3.369536 17 C 6.251298 3.613608 3.610504 2.745973 3.613080 18 C 2.534346 6.247146 9.962934 4.363000 5.656114 19 C 6.542568 2.333216 2.343797 4.864672 4.395153 20 C 7.400013 4.108183 2.353820 4.133913 4.586356 21 C 5.942847 3.576957 5.813227 4.189449 1.340487 22 C 1.715562 6.006582 10.146957 5.111240 5.867903 23 C 7.497680 3.587469 1.341101 4.989526 4.889829 24 C 3.981617 7.622066 11.115765 5.148913 6.606783 25 C 7.097815 5.188739 6.301259 4.032989 2.089254 26 C 4.705642 8.724178 12.422787 6.530645 7.789048 27 C 4.968937 8.020901 11.039548 4.835888 6.609390 28 C 6.079628 9.992360 13.521552 7.446486 8.794821 29 C 6.287200 9.382042 12.256415 6.007842 7.765130 30 C 6.759447 10.288416 13.446885 7.222849 8.784895 31 C 8.190484 11.681286 14.707469 8.451269 10.023129 32 H 2.775283 2.360264 6.080104 3.304466 4.075739 33 H 3.334517 3.904169 7.419211 2.568646 2.075251 34 H 3.346029 2.317230 6.386496 3.352831 2.059631 35 H 4.387965 4.966491 6.945145 2.534411 5.202442 36 H 4.787590 3.924968 5.467800 3.116327 5.151492 37 H 3.827554 4.629342 7.092707 3.850254 5.928582 38 H 5.212921 4.584271 6.350710 0.972466 2.488879 39 H 6.458433 4.491683 4.493320 2.328599 3.847712 40 H 6.948984 2.570443 2.608374 5.836207 5.085340 41 H 8.352831 5.191097 2.597624 4.752808 5.391991 42 H 5.822916 3.152828 5.825094 4.845599 2.128035 43 H 2.452447 6.815654 11.105681 6.150803 6.683391 44 H 8.043871 6.190794 6.756458 4.633745 3.130107 45 H 4.439305 8.714742 12.667094 7.041137 8.081520 46 H 4.898187 7.387394 10.111357 3.882202 5.891581 47 H 6.780267 10.858740 14.518104 8.493271 9.731296 48 H 7.108248 9.845527 12.366829 6.148323 8.026258 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.979980 2.254792 0.000000 9 N 7.612547 10.697927 12.767900 0.000000 10 C 3.203381 2.980928 4.424081 10.334274 0.000000 11 C 2.491426 4.471350 5.864655 10.046160 1.558375 12 C 3.551067 2.430198 3.603350 10.353233 1.548997 13 C 4.652167 3.361868 4.203310 11.780235 1.536038 14 C 3.034522 5.407032 6.926110 10.127906 2.553816 15 C 1.297424 4.929545 6.487618 8.869556 2.546985 16 C 5.509466 4.205396 4.389569 12.885803 2.574307 17 C 5.475737 3.644354 4.509969 12.167570 2.548410 18 C 1.379284 6.027047 7.802498 6.864834 4.411185 19 C 6.842341 5.099601 4.859994 14.184188 3.864220 20 C 6.815250 4.634754 4.967942 13.523803 3.842657 21 C 6.049064 2.199934 1.323606 12.300797 3.533928 22 C 2.314160 6.502304 7.984982 7.766156 4.791661 23 C 7.380634 5.253415 5.111362 14.449637 4.328433 24 C 2.458210 6.738670 8.669558 5.389341 5.515958 25 C 6.440667 1.321884 1.355362 11.802718 4.085034 26 C 3.736024 7.974243 9.821077 4.831787 6.818795 27 C 2.841320 6.461795 8.566204 4.832345 5.546844 28 C 4.873830 8.820944 10.747507 3.509327 7.912045 29 C 4.223919 7.475541 9.609669 3.509790 6.841016 30 C 5.069627 8.599526 10.652000 2.595179 7.922534 31 C 6.470769 9.730502 11.798615 1.159993 9.244016 32 H 3.327947 4.961069 5.978741 10.940126 2.140769 33 H 2.963646 2.720374 4.198926 9.368015 2.164683 34 H 3.990783 3.305020 3.917092 10.997459 2.197733 35 H 2.808365 5.334551 7.110488 9.347121 2.829929 36 H 4.068580 5.512328 6.830494 11.091596 2.771295 37 H 3.275026 6.411622 7.883661 10.194421 3.500352 38 H 3.769362 1.992638 4.082505 9.652595 1.934927 39 H 5.246922 3.540010 4.826475 11.463831 2.713403 40 H 7.577862 5.922422 5.387639 15.027218 4.725770 41 H 7.554730 5.218250 5.569418 13.929802 4.711392 42 H 6.374988 3.227742 2.152822 12.896834 3.924979 43 H 3.356717 7.350423 8.732372 7.730779 5.807818 44 H 7.161900 2.101101 2.150388 12.001400 4.923962 45 H 4.091009 8.430847 10.131115 5.633759 7.126025 46 H 2.472402 5.646736 7.817610 5.650009 4.744182 47 H 5.836497 9.801972 11.669087 3.492052 8.899934 48 H 4.856336 7.560060 9.748435 3.492511 7.154007 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166988 3.088382 1.393891 3.838018 4.492074 17 C 3.567040 3.638494 1.394848 3.628271 4.912625 18 C 3.672783 4.411546 5.890144 4.293267 2.217670 19 C 4.447798 4.387819 2.448942 4.861074 5.831812 20 C 4.744612 4.798036 2.438513 4.689406 6.168573 21 C 4.829769 2.528396 3.456410 6.032860 5.414017 22 C 3.915461 4.551054 6.181978 4.770538 2.436318 23 C 5.075499 5.073334 2.792495 5.193697 6.529358 24 C 4.941009 5.523370 7.021053 5.352714 3.585949 25 C 5.612400 3.475149 4.082749 6.531273 6.171753 26 C 6.160049 6.702873 8.326527 6.588485 4.722506 27 C 5.225862 5.710063 7.008860 5.442149 4.126439 28 C 7.353919 7.816499 9.424267 7.674046 5.972484 29 C 6.587245 6.980423 8.277336 6.710028 5.511133 30 C 7.538295 7.938134 9.403705 7.727684 6.302803 31 C 8.919001 9.261760 10.705436 9.041684 7.719909 32 H 1.093369 2.820465 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184148 2.624527 34 H 2.746416 1.088995 2.863249 4.224677 3.072343 35 H 2.167545 4.191449 3.541563 1.090542 2.755585 36 H 2.171109 4.245532 2.704406 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726293 38 H 3.224472 2.424240 2.713667 3.780688 3.754842 39 H 3.754621 3.880248 2.130405 3.633750 4.938844 40 H 5.160709 5.067992 3.424296 5.641650 6.474513 41 H 5.625667 5.706042 3.422494 5.392153 7.024243 42 H 4.987951 2.864166 3.752801 6.272087 5.569087 43 H 4.950316 5.421670 7.181543 5.813789 3.495956 44 H 6.467535 4.458259 4.880727 7.254574 7.021156 45 H 6.338567 6.920595 8.607332 6.861678 4.845970 46 H 4.582867 5.062881 6.147763 4.727679 3.726418 47 H 8.289247 8.742235 10.415550 8.629917 6.866064 48 H 7.054410 7.379935 8.513128 7.064585 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796695 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512216 4.146625 6.838986 4.231663 4.779720 22 C 6.655547 7.280625 1.367524 8.010967 8.550802 23 C 2.364913 2.384077 8.635268 1.385968 1.384972 24 C 7.900536 7.769766 1.475712 9.254054 9.142607 25 C 4.684393 4.172375 7.311612 5.295863 4.835230 26 C 9.124104 9.134299 2.510021 10.489380 10.501546 27 C 8.073707 7.529186 2.484021 9.380174 8.907310 28 C 10.313386 10.123053 3.780481 11.671354 11.503164 29 C 9.392489 8.694718 3.763646 10.680736 10.061190 30 C 10.434969 9.928165 4.269690 11.759690 11.305399 31 C 11.782701 11.147541 5.704853 13.092405 12.514311 32 H 2.751630 3.851080 4.310075 3.981720 4.821304 33 H 4.138235 4.472328 3.619664 5.461279 5.724296 34 H 2.923688 4.160112 4.698728 4.202661 5.157700 35 H 4.564432 3.834090 4.110041 5.586313 4.990228 36 H 3.375773 3.006447 5.356515 4.162734 3.855258 37 H 4.557376 4.631745 4.321671 5.525827 5.585493 38 H 3.997460 2.872390 4.913060 5.045462 4.186744 39 H 3.350796 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413453 4.633257 7.090494 4.059997 5.146743 43 H 7.572833 8.317694 2.212357 8.917990 9.575033 44 H 5.568865 4.711409 8.037543 6.063866 5.265461 45 H 9.262025 9.535378 2.740327 10.627911 10.875469 46 H 7.296752 6.558382 2.673252 8.561056 7.928149 47 H 11.252748 11.158060 4.654798 12.618372 12.535888 48 H 9.717821 8.765435 4.630817 10.952220 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887800 0.000000 23 C 4.793449 8.844268 0.000000 24 C 7.842918 2.537896 9.783398 0.000000 25 C 2.091282 7.716041 5.337633 8.015679 0.000000 26 C 8.968580 3.031572 11.090636 1.400532 9.218904 27 C 7.911814 3.763489 9.721586 1.400280 7.722764 28 C 9.999026 4.411665 12.189178 2.421699 10.037897 29 C 9.059587 4.946480 10.951932 2.422017 8.677998 30 C 10.040968 5.207938 12.127685 2.794163 9.793576 31 C 11.272960 6.619145 13.399380 4.229348 10.874151 32 H 4.832731 4.221108 4.846572 5.693976 5.970469 33 H 3.238956 3.841548 6.110556 4.617368 3.884533 34 H 2.644532 4.519184 5.146457 5.957277 4.136237 35 H 6.343427 4.880603 5.735330 4.918554 6.513556 36 H 6.019909 5.791775 4.337555 6.413326 6.495722 37 H 6.910568 4.657026 5.955675 5.393443 7.551922 38 H 3.704687 5.656241 5.087376 5.588694 3.184524 39 H 4.595949 7.261570 3.369160 7.389748 4.182975 40 H 4.722159 8.516184 2.161388 9.973693 6.026418 41 H 5.584160 9.420607 2.144251 9.811959 5.309059 42 H 1.080325 6.935542 4.875560 8.213545 3.150642 43 H 7.626814 1.079885 9.814517 2.942678 8.520622 44 H 3.135541 8.553136 5.900950 8.605753 1.080410 45 H 9.184257 2.744566 11.344296 2.162199 9.659351 46 H 7.222043 4.025510 8.807304 2.146579 6.913844 47 H 10.899161 5.074820 13.184700 3.404353 11.000436 48 H 9.326972 5.884774 11.093183 3.404988 8.707445 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149326 8.073746 7.527794 8.391041 33 H 5.757490 4.828265 6.832125 6.066854 6.965451 34 H 7.023430 6.362543 8.230696 7.672627 8.517358 35 H 6.212373 4.762240 7.163732 5.942807 7.048779 36 H 7.669819 6.423022 8.738877 7.661700 8.736509 37 H 6.492511 5.654630 7.606950 6.901258 7.786392 38 H 6.948168 5.177819 7.789835 6.254160 7.489430 39 H 8.782786 6.971157 9.663787 8.044024 9.336554 40 H 11.151005 10.207381 12.381711 11.535200 12.558743 41 H 11.193703 9.449227 12.122563 10.524486 11.819392 42 H 9.270874 8.448451 10.383508 9.653839 10.558148 43 H 2.929466 4.299340 4.257898 5.300040 5.282891 44 H 9.812732 8.162299 10.524444 8.998430 10.153253 45 H 1.084260 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279835 3.311402 0.000000 34 H 9.881662 2.593494 1.778245 0.000000 35 H 8.298124 3.058454 4.283800 4.731119 0.000000 36 H 10.024207 2.492586 4.743926 4.530574 1.775881 37 H 9.105288 2.474358 4.898116 4.856638 1.774419 38 H 8.656438 4.034876 2.572684 3.479116 3.481536 39 H 10.486960 4.306996 4.508514 4.617252 3.520158 40 H 13.918170 4.511766 6.141408 4.678062 6.461828 41 H 12.964746 5.797303 6.571440 6.157511 5.546183 42 H 11.838379 4.756453 3.632049 2.540603 6.742320 43 H 6.622806 5.156436 4.671905 5.293429 5.938706 44 H 11.138655 6.907509 4.774804 5.187903 7.120420 45 H 4.583630 6.828218 6.012132 7.076301 6.644649 46 H 4.597356 5.589820 4.283296 5.827588 3.960661 47 H 2.675805 8.947588 7.746679 9.088705 8.163811 48 H 2.675811 8.059962 6.517626 8.175700 6.188109 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815711 0.000000 39 H 3.152542 4.691465 2.393576 0.000000 40 H 4.970549 6.179395 6.022933 4.948347 0.000000 41 H 4.520233 6.286864 4.733691 2.493945 4.298061 42 H 6.245978 7.042938 4.522062 5.254062 4.318866 43 H 6.830356 5.623639 6.644726 8.319399 9.355932 44 H 7.183444 8.308061 3.708370 4.557570 6.825343 45 H 7.949732 6.655184 7.500102 9.294505 11.201769 46 H 5.631536 5.100184 4.219269 5.944300 9.440568 47 H 9.706806 8.492911 8.836094 10.724625 13.291469 48 H 7.932113 7.348965 6.309570 8.009288 11.863968 41 42 43 44 45 41 H 0.000000 42 H 6.041905 0.000000 43 H 10.463810 7.606590 0.000000 44 H 5.539648 4.166564 9.360702 0.000000 45 H 11.637219 9.364650 2.295262 10.334907 0.000000 46 H 8.426096 7.827933 4.765974 7.323302 4.294920 47 H 13.175582 11.237041 4.714669 11.497237 2.454834 48 H 10.460051 10.014796 6.315973 8.904668 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9285912469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8864744093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3169 2865. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1268 579. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000572 -0.000003492 -0.000002416 2 9 0.000000425 -0.000002240 -0.000000446 3 9 -0.000000471 0.000001982 0.000000429 4 8 -0.000000236 0.000001775 0.000000636 5 7 0.000000209 -0.000000547 0.000003171 6 7 0.000000061 -0.000000355 -0.000001591 7 7 0.000000228 0.000000374 0.000004161 8 7 0.000000040 -0.000000601 0.000005738 9 7 -0.000000336 0.000002047 -0.000000466 10 6 -0.000000181 0.000000149 0.000000239 11 6 0.000000042 -0.000000217 -0.000001790 12 6 0.000000232 -0.000001303 0.000001363 13 6 -0.000000153 0.000000622 0.000000366 14 6 -0.000000289 0.000001185 -0.000003026 15 6 0.000000092 -0.000001272 -0.000001709 16 6 0.000000265 -0.000000578 -0.000000002 17 6 -0.000000364 0.000002420 0.000000562 18 6 0.000000391 -0.000001613 -0.000001701 19 6 -0.000000099 -0.000000168 -0.000000089 20 6 -0.000000542 0.000002868 0.000000637 21 6 0.000000383 -0.000001854 0.000003950 22 6 0.000000485 -0.000003159 -0.000002262 23 6 -0.000000075 0.000001599 0.000000508 24 6 0.000000064 -0.000000858 -0.000001588 25 6 0.000000128 0.000000238 0.000005772 26 6 0.000000253 -0.000001769 -0.000002116 27 6 -0.000000123 0.000000916 -0.000000730 28 6 0.000000126 -0.000001023 -0.000002034 29 6 -0.000000168 0.000001646 -0.000000497 30 6 -0.000000038 0.000000695 -0.000000905 31 6 -0.000000450 0.000001064 -0.000000891 32 1 0.000000164 -0.000001424 -0.000002121 33 1 0.000000305 -0.000001493 0.000001562 34 1 0.000000464 -0.000002501 0.000001088 35 1 -0.000000443 0.000002154 -0.000002735 36 1 -0.000000391 0.000001710 -0.000003080 37 1 -0.000000195 0.000000694 -0.000004450 38 1 -0.000000162 0.000001809 0.000001937 39 1 -0.000000677 0.000003365 0.000000788 40 1 0.000000218 -0.000001161 -0.000000178 41 1 -0.000000689 0.000004218 0.000000951 42 1 0.000000530 -0.000002821 0.000003805 43 1 0.000000715 -0.000004342 -0.000002297 44 1 -0.000000185 0.000001611 0.000006573 45 1 0.000000484 -0.000003155 -0.000002550 46 1 -0.000000313 0.000001728 -0.000000466 47 1 0.000000244 -0.000001901 -0.000002147 48 1 -0.000000537 0.000002982 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000783 RMS 0.000000130 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 72 116 DE= -2.55D-11 DEPred=-6.23D-12 R= 4.09D+00 Trust test= 4.09D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00239 0.00307 0.00399 0.00640 0.00689 Eigenvalues --- 0.00911 0.01027 0.01218 0.01500 0.01737 Eigenvalues --- 0.01822 0.01909 0.01995 0.02077 0.02100 Eigenvalues --- 0.02148 0.02161 0.02183 0.02194 0.02205 Eigenvalues --- 0.02207 0.02226 0.02233 0.02255 0.02269 Eigenvalues --- 0.02277 0.02289 0.02318 0.02347 0.02478 Eigenvalues --- 0.02531 0.02673 0.03416 0.03904 0.04458 Eigenvalues --- 0.04887 0.05158 0.05455 0.05607 0.05648 Eigenvalues --- 0.05838 0.06064 0.06146 0.06589 0.07046 Eigenvalues --- 0.07870 0.08421 0.08750 0.09338 0.12350 Eigenvalues --- 0.14012 0.14855 0.15346 0.15841 0.15980 Eigenvalues --- 0.15992 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16063 0.16089 0.16146 0.16429 0.17272 Eigenvalues --- 0.17809 0.18920 0.21713 0.22046 0.22163 Eigenvalues --- 0.22863 0.22962 0.23245 0.23732 0.24043 Eigenvalues --- 0.24592 0.24811 0.24956 0.25262 0.25335 Eigenvalues --- 0.25480 0.25921 0.26384 0.27106 0.27673 Eigenvalues --- 0.28585 0.29626 0.30150 0.31707 0.31905 Eigenvalues --- 0.32879 0.33383 0.33966 0.34499 0.34522 Eigenvalues --- 0.34627 0.34696 0.34781 0.35067 0.35183 Eigenvalues --- 0.35429 0.35491 0.35552 0.35589 0.35674 Eigenvalues --- 0.35765 0.35832 0.36029 0.36074 0.36355 Eigenvalues --- 0.37786 0.40351 0.42071 0.42316 0.42857 Eigenvalues --- 0.43155 0.43501 0.44022 0.45647 0.46006 Eigenvalues --- 0.46657 0.46873 0.47425 0.47630 0.47774 Eigenvalues --- 0.47942 0.48665 0.50084 0.50383 0.51748 Eigenvalues --- 0.52562 0.53599 0.55140 0.56331 0.61244 Eigenvalues --- 0.63435 0.65380 1.28170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.87611374D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39423353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 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0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.054279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701320 2.596193 2 9 0 -3.549692 -0.999803 1.766530 3 9 0 -6.991860 -0.956864 -1.398983 4 8 0 -0.814830 0.236485 -1.265644 5 7 0 -2.119185 2.019124 0.700689 6 7 0 1.555771 -1.052694 0.249863 7 7 0 -1.848931 2.725763 -0.421579 8 7 0 -3.658766 3.572141 0.623519 9 7 0 8.633148 0.990318 -1.670480 10 6 0 -1.514148 -0.222369 -0.134586 11 6 0 -0.878717 -1.580857 0.288815 12 6 0 -1.367180 0.817513 1.004026 13 6 0 -2.998761 -0.433021 -0.467692 14 6 0 -0.818946 -2.561853 -0.886569 15 6 0 0.489498 -1.408404 0.897814 16 6 0 -3.943045 -0.806081 0.487340 17 6 0 -3.470910 -0.247497 -1.767022 18 6 0 2.659022 -0.984273 1.074836 19 6 0 -5.286140 -0.988395 0.208160 20 6 0 -4.810068 -0.419802 -2.100280 21 6 0 -3.203784 2.529750 1.300531 22 6 0 2.417581 -1.300379 2.383233 23 6 0 -5.695396 -0.787347 -1.100654 24 6 0 3.954072 -0.573988 0.498434 25 6 0 -2.799270 3.644585 -0.421959 26 6 0 5.152258 -0.726561 1.207349 27 6 0 3.990504 -0.017039 -0.785803 28 6 0 6.357687 -0.323863 0.655585 29 6 0 5.190537 0.387161 -1.349136 30 6 0 6.379748 0.236121 -0.627250 31 6 0 7.625946 0.652939 -1.204322 32 1 0 -1.530208 -1.997645 1.061669 33 1 0 -0.313028 1.081601 1.107518 34 1 0 -1.735197 0.429371 1.952615 35 1 0 -0.160320 -2.178859 -1.666831 36 1 0 -1.815098 -2.714643 -1.308506 37 1 0 -0.436389 -3.527071 -0.546708 38 1 0 -1.012707 1.183293 -1.366096 39 1 0 -2.758102 0.033315 -2.532454 40 1 0 -5.983045 -1.274849 0.985298 41 1 0 -5.163969 -0.273349 -3.113415 42 1 0 -3.613133 2.120629 2.212756 43 1 0 3.102495 -1.307200 3.218098 44 1 0 -2.866899 4.390557 -1.200572 45 1 0 5.152770 -1.174176 2.194902 46 1 0 3.064220 0.097090 -1.336129 47 1 0 7.280693 -0.446786 1.210495 48 1 0 5.210195 0.820047 -2.342827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599890 4.266376 6.292659 0.000000 5 N 5.073722 3.506607 6.083427 2.957297 0.000000 6 N 2.560114 5.326240 8.705738 3.094914 4.810885 7 N 5.960632 4.643303 6.400529 2.824591 1.353463 8 N 7.159219 4.713920 5.975944 4.773207 2.188179 9 N 9.348039 12.813868 15.748209 9.486645 11.058641 10 C 3.851061 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372483 2.392312 3.829917 12 C 3.663051 2.940648 6.368665 2.407091 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855133 14 C 3.920875 4.115326 6.398704 2.823901 5.019498 15 C 1.745048 4.151708 7.838997 3.014545 4.311848 16 C 5.234239 1.352251 3.588345 3.734385 3.369535 17 C 6.251299 3.613608 3.610504 2.745975 3.613077 18 C 2.534346 6.247145 9.962934 4.362997 5.656115 19 C 6.542569 2.333216 2.343797 4.864673 4.395151 20 C 7.400014 4.108183 2.353820 4.133915 4.586353 21 C 5.942852 3.576948 5.813206 4.189441 1.340487 22 C 1.715562 6.006581 10.146957 5.111237 5.867905 23 C 7.497680 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622064 11.115764 5.148909 6.606783 25 C 7.097815 5.188734 6.301247 4.032982 2.089252 26 C 4.705642 8.724178 12.422786 6.530643 7.789055 27 C 4.968937 8.020897 11.039546 4.835883 6.609381 28 C 6.079628 9.992360 13.521551 7.446484 8.794827 29 C 6.287199 9.382039 12.256413 6.007837 7.765122 30 C 6.759446 10.288414 13.446883 7.222845 8.784895 31 C 8.190484 11.681284 14.707467 8.451265 10.023128 32 H 2.775283 2.360261 6.080104 3.304466 4.075737 33 H 3.334519 3.904169 7.419210 2.568643 2.075250 34 H 3.346030 2.317231 6.386498 3.352830 2.059631 35 H 4.387968 4.966486 6.945138 2.534408 5.202438 36 H 4.787589 3.924963 5.467799 3.116333 5.151493 37 H 3.827552 4.629342 7.092710 3.850252 5.928581 38 H 5.212916 4.584272 6.350718 0.972466 2.488877 39 H 6.458435 4.491683 4.493319 2.328603 3.847709 40 H 6.948984 2.570443 2.608375 5.836208 5.085339 41 H 8.352832 5.191097 2.597624 4.752810 5.391987 42 H 5.822922 3.152815 5.825068 4.845593 2.128035 43 H 2.452447 6.815653 11.105681 6.150800 6.683391 44 H 8.043870 6.190790 6.756447 4.633738 3.130106 45 H 4.439306 8.714744 12.667094 7.041136 8.081533 46 H 4.898186 7.387388 10.111355 3.882194 5.891564 47 H 6.780267 10.858741 14.518103 8.493269 9.731306 48 H 7.108246 9.845522 12.366827 6.148317 8.026244 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979980 2.254793 0.000000 9 N 7.612547 10.697920 12.767905 0.000000 10 C 3.203380 2.980927 4.424072 10.334273 0.000000 11 C 2.491426 4.471348 5.864647 10.046161 1.558375 12 C 3.551067 2.430196 3.603350 10.353231 1.548997 13 C 4.652166 3.361868 4.203293 11.780234 1.536037 14 C 3.034522 5.407030 6.926098 10.127908 2.553815 15 C 1.297424 4.929542 6.487616 8.869556 2.546984 16 C 5.509464 4.205398 4.389553 12.885801 2.574306 17 C 5.475736 3.644353 4.509946 12.167568 2.548410 18 C 1.379284 6.027044 7.802502 6.864833 4.411185 19 C 6.842340 5.099603 4.859974 14.184187 3.864219 20 C 6.815250 4.634754 4.967915 13.523802 3.842657 21 C 6.049064 2.199935 1.323606 12.300802 3.533919 22 C 2.314160 6.502301 7.984988 7.766154 4.791661 23 C 7.380633 5.253416 5.111337 14.449636 4.328432 24 C 2.458210 6.738666 8.669564 5.389340 5.515957 25 C 6.440664 1.321884 1.355363 11.802716 4.085027 26 C 3.736022 7.974246 9.821092 4.831786 6.818796 27 C 2.841322 6.461782 8.566198 4.832345 5.546841 28 C 4.873829 8.820946 10.747521 3.509326 7.912046 29 C 4.223920 7.475528 9.609663 3.509791 6.841013 30 C 5.069627 8.599521 10.652005 2.595179 7.922533 31 C 6.470769 9.730497 11.798621 1.159993 9.244015 32 H 3.327947 4.961068 5.978733 10.940127 2.140769 33 H 2.963646 2.720369 4.198930 9.368013 2.164682 34 H 3.990783 3.305019 3.917093 10.997456 2.197734 35 H 2.808368 5.334546 7.110473 9.347126 2.829926 36 H 4.068581 5.512331 6.830481 11.091601 2.771297 37 H 3.275022 6.411619 7.883651 10.194418 3.500352 38 H 3.769355 1.992636 4.082499 9.652585 1.934928 39 H 5.246923 3.540008 4.826453 11.463831 2.713404 40 H 7.577860 5.922424 5.387621 15.027216 4.725769 41 H 7.554729 5.218250 5.569389 13.929801 4.711392 42 H 6.374990 3.227743 2.152822 12.896842 3.924970 43 H 3.356717 7.350419 8.732380 7.730777 5.807817 44 H 7.161896 2.101101 2.150388 12.001397 4.923956 45 H 4.091007 8.430855 10.131138 5.633759 7.126027 46 H 2.472406 5.646713 7.817592 5.650009 4.744177 47 H 5.836495 9.801978 11.669108 3.492050 8.899935 48 H 4.856338 7.560040 9.748421 3.492513 7.154003 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838015 4.492073 17 C 3.567041 3.638493 1.394848 3.628272 4.912625 18 C 3.672784 4.411547 5.890143 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861072 5.831811 20 C 4.744612 4.798035 2.438513 4.689406 6.168573 21 C 4.829761 2.528396 3.456394 6.032850 5.414016 22 C 3.915461 4.551054 6.181978 4.770538 2.436318 23 C 5.075499 5.073334 2.792495 5.193696 6.529357 24 C 4.941009 5.523370 7.021051 5.352714 3.585949 25 C 5.612394 3.475147 4.082739 6.531265 6.171749 26 C 6.160048 6.702878 8.326527 6.588480 4.722505 27 C 5.225863 5.710056 7.008857 5.442155 4.126440 28 C 7.353917 7.816503 9.424267 7.674041 5.972483 29 C 6.587246 6.980417 8.277333 6.710033 5.511134 30 C 7.538295 7.938133 9.403704 7.727684 6.302803 31 C 8.919001 9.261759 10.705435 9.041684 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184148 2.624528 34 H 2.746417 1.088995 2.863250 4.224678 3.072343 35 H 2.167545 4.191448 3.541558 1.090542 2.755588 36 H 2.171109 4.245534 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726290 38 H 3.224470 2.424237 2.713672 3.780689 3.754837 39 H 3.754624 3.880248 2.130405 3.633753 4.938845 40 H 5.160707 5.067992 3.424296 5.641647 6.474512 41 H 5.625667 5.706041 3.422494 5.392154 7.024243 42 H 4.987943 2.864166 3.752784 6.272076 5.569087 43 H 4.950316 5.421670 7.181543 5.813789 3.495956 44 H 6.467528 4.458257 4.880718 7.254565 7.021152 45 H 6.338564 6.920604 8.607333 6.861669 4.845968 46 H 4.582870 5.062868 6.147759 4.727691 3.726420 47 H 8.289245 8.742241 10.415550 8.629910 6.866062 48 H 7.054412 7.379925 8.513124 7.064594 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796695 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512200 4.146605 6.838991 4.231645 4.779698 22 C 6.655547 7.280625 1.367524 8.010967 8.550802 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900535 7.769765 1.475712 9.254053 9.142605 25 C 4.684385 4.172361 7.311612 5.295854 4.835215 26 C 9.124105 9.134299 2.510020 10.489380 10.501545 27 C 8.073704 7.529184 2.484021 9.380172 8.907308 28 C 10.313386 10.123052 3.780481 11.671354 11.503163 29 C 9.392486 8.694716 3.763646 10.680734 10.061188 30 C 10.434968 9.928163 4.269690 11.759689 11.305398 31 C 11.782699 11.147539 5.704853 13.092403 12.514309 32 H 2.751629 3.851082 4.310076 3.981719 4.821306 33 H 4.138235 4.472326 3.619666 5.461279 5.724294 34 H 2.923691 4.160114 4.698728 4.202663 5.157701 35 H 4.564426 3.834085 4.110044 5.586307 4.990222 36 H 3.375771 3.006452 5.356515 4.162732 3.855261 37 H 4.557377 4.631748 4.321666 5.525829 5.585497 38 H 3.997464 2.872397 4.913052 5.045467 4.186752 39 H 3.350796 1.082976 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902025 3.399864 1.083115 42 H 3.413434 4.633236 7.090502 4.059973 5.146719 43 H 7.572833 8.317694 2.212357 8.917990 9.575033 44 H 5.568858 4.711394 8.037542 6.063857 5.265446 45 H 9.262026 9.535378 2.740327 10.627911 10.875468 46 H 7.296747 6.558379 2.673253 8.561052 7.928147 47 H 11.252749 11.158060 4.654797 12.618372 12.535887 48 H 9.717816 8.765432 4.630817 10.952217 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887807 0.000000 23 C 4.793428 8.844268 0.000000 24 C 7.842924 2.537896 9.783397 0.000000 25 C 2.091282 7.716042 5.337621 8.015678 0.000000 26 C 8.968595 3.031573 11.090635 1.400532 9.218913 27 C 7.911808 3.763488 9.721583 1.400280 7.722752 28 C 9.999040 4.411665 12.189176 2.421699 10.037905 29 C 9.059583 4.946479 10.951929 2.422017 8.677988 30 C 10.040974 5.207937 12.127683 2.794163 9.793576 31 C 11.272966 6.619144 13.399378 4.229348 10.874150 32 H 4.832724 4.221108 4.846572 5.693976 5.970463 33 H 3.238960 3.841549 6.110555 4.617369 3.884532 34 H 2.644533 4.519185 5.146459 5.957277 4.136236 35 H 6.343415 4.880606 5.735323 4.918557 6.513544 36 H 6.019898 5.791775 4.337555 6.413327 6.495716 37 H 6.910560 4.657022 5.955678 5.393437 7.551914 38 H 3.704682 5.656233 5.087383 5.588685 3.184519 39 H 4.595932 7.261571 3.369160 7.389748 4.182960 40 H 4.722143 8.516184 2.161388 9.973692 6.026411 41 H 5.584138 9.420607 2.144251 9.811958 5.309043 42 H 1.080325 6.935551 4.875534 8.213553 3.150641 43 H 7.626821 1.079885 9.814518 2.942678 8.520623 44 H 3.135539 8.553136 5.900938 8.605752 1.080410 45 H 9.184279 2.744569 11.344296 2.162199 9.659366 46 H 7.222028 4.025509 8.807301 2.146580 6.913822 47 H 10.899181 5.074820 13.184699 3.404353 11.000449 48 H 9.326960 5.884773 11.093180 3.404988 8.707426 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757497 4.828257 6.832131 6.066846 6.965451 34 H 7.023435 6.362536 8.230700 7.672622 8.517357 35 H 6.212372 4.762249 7.163731 5.942816 7.048783 36 H 7.669814 6.423029 8.738873 7.661707 8.736511 37 H 6.492499 5.654633 7.606939 6.901260 7.786386 38 H 6.948162 5.177804 7.789828 6.254146 7.489420 39 H 8.782786 6.971155 9.663787 8.044023 9.336553 40 H 11.151005 10.207378 12.381711 11.535198 12.558741 41 H 11.193701 9.449225 12.122561 10.524483 11.819390 42 H 9.270891 8.448449 10.383525 9.653838 10.558157 43 H 2.929469 4.299337 4.257899 5.300038 5.282890 44 H 9.812740 8.162286 10.524451 8.998418 10.153251 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279834 3.311403 0.000000 34 H 9.881661 2.593495 1.778245 0.000000 35 H 8.298128 3.058454 4.283799 4.731119 0.000000 36 H 10.024209 2.492585 4.743928 4.530576 1.775881 37 H 9.105283 2.474361 4.898115 4.856640 1.774419 38 H 8.656429 4.034875 2.572676 3.479113 3.481533 39 H 10.486959 4.306999 4.508513 4.617254 3.520155 40 H 13.918169 4.511765 6.141408 4.678064 6.461822 41 H 12.964743 5.797305 6.571438 6.157512 5.546177 42 H 11.838388 4.756444 3.632055 2.540605 6.742308 43 H 6.622805 5.156436 4.671906 5.293429 5.938710 44 H 11.138653 6.907503 4.774802 5.187902 7.120407 45 H 4.583630 6.828215 6.012145 7.076310 6.644644 46 H 4.597356 5.589823 4.283279 5.827576 3.960678 47 H 2.675805 8.947586 7.746688 9.088711 8.163808 48 H 2.675811 8.059964 6.517614 8.175691 6.188121 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815710 0.000000 39 H 3.152551 4.691469 2.393584 0.000000 40 H 4.970545 6.179396 6.022938 4.948347 0.000000 41 H 4.520237 6.286868 4.733699 2.493944 4.298062 42 H 6.245964 7.042930 4.522057 5.254044 4.318843 43 H 6.830356 5.623636 6.644717 8.319400 9.355932 44 H 7.183439 8.308053 3.708365 4.557554 6.825336 45 H 7.949723 6.655166 7.500098 9.294505 11.201770 46 H 5.631550 5.100195 4.219249 5.944299 9.440564 47 H 9.706800 8.492895 8.836088 10.724624 13.291469 48 H 7.932125 7.348972 6.309553 8.009286 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041880 0.000000 43 H 10.463810 7.606601 0.000000 44 H 5.539631 4.166563 9.360702 0.000000 45 H 11.637217 9.364674 2.295268 10.334921 0.000000 46 H 8.426094 7.827921 4.765971 7.323278 4.294920 47 H 13.175580 11.237064 4.714671 11.497250 2.454834 48 H 10.460048 10.014788 6.315969 8.904647 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294169440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873000530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2815 2625. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 814 242. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 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 0.000000526 -0.000003434 -0.000002220 2 9 0.000000385 -0.000002280 -0.000000365 3 9 -0.000000289 0.000002029 0.000000488 4 8 -0.000000332 0.000001644 0.000000497 5 7 0.000000139 -0.000001063 0.000003459 6 7 -0.000000014 -0.000000424 -0.000001638 7 7 -0.000000141 0.000000780 0.000004051 8 7 0.000000494 -0.000000913 0.000005582 9 7 -0.000000313 0.000001838 -0.000000659 10 6 0.000000094 0.000000234 0.000000148 11 6 0.000000061 -0.000000545 -0.000001746 12 6 0.000000292 -0.000001327 0.000001596 13 6 -0.000000078 0.000000685 0.000000195 14 6 -0.000000272 0.000001143 -0.000003080 15 6 0.000000257 -0.000001258 -0.000001954 16 6 0.000000057 -0.000000556 -0.000000047 17 6 -0.000000467 0.000002364 0.000000539 18 6 0.000000122 -0.000001429 -0.000001824 19 6 0.000000019 -0.000000166 0.000000046 20 6 -0.000000425 0.000002884 0.000000689 21 6 0.000000319 -0.000001603 0.000004412 22 6 0.000000570 -0.000003312 -0.000002075 23 6 -0.000000356 0.000001527 0.000000364 24 6 0.000000151 -0.000000779 -0.000001522 25 6 -0.000000099 0.000000867 0.000005348 26 6 0.000000267 -0.000001812 -0.000001989 27 6 -0.000000235 0.000000933 -0.000000846 28 6 0.000000183 -0.000001115 -0.000001680 29 6 -0.000000314 0.000001615 -0.000000564 30 6 -0.000000129 0.000000557 -0.000001153 31 6 -0.000000224 0.000001529 -0.000000615 32 1 0.000000217 -0.000001393 -0.000002189 33 1 0.000000303 -0.000001474 0.000001650 34 1 0.000000461 -0.000002600 0.000001089 35 1 -0.000000440 0.000002180 -0.000002676 36 1 -0.000000372 0.000001763 -0.000003019 37 1 -0.000000232 0.000000701 -0.000004407 38 1 -0.000000325 0.000001774 0.000001895 39 1 -0.000000488 0.000003408 0.000000829 40 1 0.000000204 -0.000001169 -0.000000185 41 1 -0.000000739 0.000004212 0.000000958 42 1 0.000000595 -0.000002879 0.000003685 43 1 0.000000721 -0.000004382 -0.000002342 44 1 -0.000000114 0.000001627 0.000006545 45 1 0.000000464 -0.000003045 -0.000002665 46 1 -0.000000299 0.000001602 -0.000000439 47 1 0.000000287 -0.000001812 -0.000002162 48 1 -0.000000493 0.000002872 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000054 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 100 117 DE= 3.05D-11 DEPred=-2.05D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00223 0.00274 0.00345 0.00529 0.00648 Eigenvalues --- 0.00732 0.00929 0.01233 0.01493 0.01630 Eigenvalues --- 0.01781 0.01881 0.02001 0.02077 0.02100 Eigenvalues --- 0.02150 0.02160 0.02182 0.02200 0.02205 Eigenvalues --- 0.02212 0.02230 0.02239 0.02258 0.02269 Eigenvalues --- 0.02277 0.02287 0.02300 0.02321 0.02482 Eigenvalues --- 0.02543 0.02677 0.03149 0.03928 0.04171 Eigenvalues --- 0.04956 0.05191 0.05367 0.05492 0.05612 Eigenvalues --- 0.05681 0.05970 0.06148 0.06539 0.07165 Eigenvalues --- 0.07860 0.08436 0.08666 0.09349 0.12336 Eigenvalues --- 0.14599 0.15230 0.15464 0.15874 0.15971 Eigenvalues --- 0.15992 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16074 0.16105 0.16134 0.16412 0.17299 Eigenvalues --- 0.17903 0.18905 0.21920 0.22046 0.22247 Eigenvalues --- 0.22819 0.22969 0.23240 0.24005 0.24042 Eigenvalues --- 0.24547 0.24812 0.24924 0.25123 0.25294 Eigenvalues --- 0.25436 0.25851 0.26328 0.26757 0.27541 Eigenvalues --- 0.28709 0.29663 0.30391 0.31983 0.32024 Eigenvalues --- 0.32729 0.33303 0.33936 0.34493 0.34518 Eigenvalues --- 0.34603 0.34651 0.34725 0.35013 0.35170 Eigenvalues --- 0.35458 0.35492 0.35551 0.35591 0.35664 Eigenvalues --- 0.35742 0.35772 0.36041 0.36066 0.36455 Eigenvalues --- 0.37883 0.40596 0.42152 0.42187 0.42541 Eigenvalues --- 0.43298 0.43495 0.44124 0.45712 0.46227 Eigenvalues --- 0.46654 0.46875 0.47547 0.47676 0.47836 Eigenvalues --- 0.48029 0.48659 0.49820 0.50366 0.51962 Eigenvalues --- 0.52634 0.53604 0.55253 0.56369 0.61423 Eigenvalues --- 0.63514 0.65506 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.90302744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22606247D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09796 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 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0.00000 3.13860 D30 -0.92113 0.00000 0.00000 0.00000 0.00000 -0.92113 D31 1.25054 0.00000 0.00000 0.00000 0.00000 1.25054 D32 -2.98699 0.00000 0.00000 0.00000 0.00000 -2.98699 D33 -2.99194 -0.00000 0.00000 -0.00000 -0.00000 -2.99194 D34 -0.82026 -0.00000 0.00000 0.00000 0.00000 -0.82026 D35 1.22539 -0.00000 0.00000 0.00000 0.00000 1.22539 D36 1.17489 -0.00000 0.00000 0.00000 0.00000 1.17489 D37 -2.93662 0.00000 0.00000 0.00000 0.00000 -2.93662 D38 -0.89096 -0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 -0.00000 0.00000 -0.00000 -0.00000 1.23017 D40 -0.85397 -0.00000 0.00000 -0.00000 -0.00000 -0.85398 D41 -2.96117 -0.00000 0.00000 -0.00000 -0.00000 -2.96117 D42 -2.99822 0.00000 0.00000 0.00000 0.00000 -2.99822 D43 1.20082 0.00000 0.00000 -0.00000 -0.00000 1.20082 D44 -0.90637 0.00000 0.00000 -0.00000 -0.00000 -0.90637 D45 -0.88802 0.00000 0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 -0.00000 0.00000 -0.00000 -0.00000 -2.97216 D47 1.20383 0.00000 0.00000 -0.00000 -0.00000 1.20383 D48 -3.07150 -0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06365 -0.00000 0.00000 0.00000 0.00000 0.06365 D50 1.14882 -0.00000 0.00000 0.00000 0.00000 1.14882 D51 -1.99922 -0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 0.00000 0.00000 0.00001 0.00001 1.11856 D55 -0.98382 0.00000 0.00000 0.00001 0.00001 -0.98382 D56 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D57 -1.07252 -0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10828 -0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 -0.00000 0.00000 0.00001 0.00001 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00001 0.00001 -1.03102 D63 1.92999 -0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22226 -0.00000 0.00000 0.00000 0.00000 -1.22225 D65 -2.17097 -0.00000 0.00000 0.00000 0.00000 -2.17097 D66 0.95996 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 -0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02618 0.00000 0.00000 0.00000 0.00000 3.02618 D69 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D74 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 -0.00000 0.00000 -0.00000 -0.00000 -2.92633 D90 0.21689 -0.00000 0.00000 -0.00000 -0.00000 0.21689 D91 0.22994 -0.00000 0.00000 -0.00000 -0.00000 0.22993 D92 -2.91003 -0.00000 0.00000 -0.00001 -0.00001 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.876257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701326 2.596190 2 9 0 -3.549693 -0.999800 1.766530 3 9 0 -6.991861 -0.956866 -1.398981 4 8 0 -0.814833 0.236482 -1.265650 5 7 0 -2.119185 2.019124 0.700685 6 7 0 1.555770 -1.052694 0.249862 7 7 0 -1.848937 2.725761 -0.421586 8 7 0 -3.658751 3.572155 0.623533 9 7 0 8.633147 0.990321 -1.670478 10 6 0 -1.514149 -0.222370 -0.134590 11 6 0 -0.878717 -1.580859 0.288812 12 6 0 -1.367179 0.817512 1.004022 13 6 0 -2.998762 -0.433024 -0.467694 14 6 0 -0.818947 -2.561856 -0.886571 15 6 0 0.489498 -1.408406 0.897811 16 6 0 -3.943046 -0.806080 0.487340 17 6 0 -3.470912 -0.247504 -1.767024 18 6 0 2.659021 -0.984274 1.074835 19 6 0 -5.286141 -0.988394 0.208161 20 6 0 -4.810070 -0.419808 -2.100281 21 6 0 -3.203771 2.529761 1.300540 22 6 0 2.417580 -1.300385 2.383232 23 6 0 -5.695398 -0.787350 -1.100654 24 6 0 3.954071 -0.573987 0.498435 25 6 0 -2.799267 3.644591 -0.421956 26 6 0 5.152257 -0.726558 1.207351 27 6 0 3.990504 -0.017039 -0.785803 28 6 0 6.357686 -0.323857 0.655589 29 6 0 5.190537 0.387162 -1.349134 30 6 0 6.379747 0.236126 -0.627247 31 6 0 7.625945 0.652946 -1.204317 32 1 0 -1.530209 -1.997646 1.061666 33 1 0 -0.313027 1.081599 1.107515 34 1 0 -1.735197 0.429370 1.952610 35 1 0 -0.160317 -2.178866 -1.666830 36 1 0 -1.815099 -2.714641 -1.308510 37 1 0 -0.436396 -3.527075 -0.546708 38 1 0 -1.012715 1.183288 -1.366105 39 1 0 -2.758102 0.033306 -2.532457 40 1 0 -5.983046 -1.274846 0.985300 41 1 0 -5.163972 -0.273358 -3.113416 42 1 0 -3.613115 2.120643 2.212770 43 1 0 3.102494 -1.307209 3.218096 44 1 0 -2.866898 4.390563 -1.200569 45 1 0 5.152768 -1.174172 2.194904 46 1 0 3.064220 0.097086 -1.336130 47 1 0 7.280692 -0.446778 1.210500 48 1 0 5.210196 0.820047 -2.342826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599894 4.266377 6.292658 0.000000 5 N 5.073726 3.506605 6.083428 2.957299 0.000000 6 N 2.560114 5.326240 8.705738 3.094917 4.810883 7 N 5.960638 4.643299 6.400525 2.824592 1.353463 8 N 7.159220 4.713927 5.975970 4.773217 2.188179 9 N 9.348039 12.813867 15.748210 9.486647 11.058638 10 C 3.851063 2.891729 5.669524 1.406729 2.467397 11 C 2.834488 3.107312 6.372484 2.392313 3.829918 12 C 3.663054 2.940648 6.368665 2.407092 1.449619 13 C 5.014795 2.369920 4.133588 2.419612 2.855135 14 C 3.920874 4.115329 6.398705 2.823901 5.019499 15 C 1.745048 4.151709 7.838997 3.014548 4.311849 16 C 5.234239 1.352251 3.588345 3.734385 3.369534 17 C 6.251299 3.613608 3.610504 2.745974 3.613081 18 C 2.534346 6.247144 9.962934 4.363001 5.656115 19 C 6.542568 2.333216 2.343797 4.864672 4.395151 20 C 7.400014 4.108183 2.353820 4.133914 4.586356 21 C 5.942851 3.576955 5.813227 4.189450 1.340487 22 C 1.715562 6.006581 10.146957 5.111242 5.867907 23 C 7.497680 3.587469 1.341101 4.989526 4.889828 24 C 3.981617 7.622064 11.115765 5.148913 6.606781 25 C 7.097819 5.188736 6.301257 4.032990 2.089253 26 C 4.705642 8.724177 12.422786 6.530646 7.789052 27 C 4.968937 8.020897 11.039548 4.835886 6.609380 28 C 6.079628 9.992359 13.521552 7.446487 8.794824 29 C 6.287199 9.382038 12.256415 6.007840 7.765120 30 C 6.759447 10.288413 13.446885 7.222848 8.784892 31 C 8.190484 11.681283 14.707469 8.451268 10.023124 32 H 2.775282 2.360263 6.080103 3.304466 4.075738 33 H 3.334523 3.904168 7.419211 2.568646 2.075251 34 H 3.346032 2.317228 6.386497 3.352831 2.059631 35 H 4.387964 4.966490 6.945144 2.534412 5.202442 36 H 4.787588 3.924967 5.467799 3.116327 5.151491 37 H 3.827550 4.629342 7.092706 3.850254 5.928582 38 H 5.212924 4.584271 6.350711 0.972466 2.488879 39 H 6.458434 4.491683 4.493320 2.328600 3.847713 40 H 6.948984 2.570443 2.608375 5.836207 5.085338 41 H 8.352831 5.191097 2.597624 4.752808 5.391991 42 H 5.822919 3.152827 5.825095 4.845601 2.128035 43 H 2.452447 6.815653 11.105681 6.150806 6.683395 44 H 8.043876 6.190792 6.756455 4.633745 3.130107 45 H 4.439305 8.714743 12.667094 7.041140 8.081530 46 H 4.898186 7.387388 10.111357 3.882197 5.891564 47 H 6.780267 10.858740 14.518104 8.493273 9.731303 48 H 7.108247 9.845522 12.366829 6.148319 8.026242 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979978 2.254792 0.000000 9 N 7.612547 10.697923 12.767894 0.000000 10 C 3.203380 2.980927 4.424081 10.334272 0.000000 11 C 2.491426 4.471349 5.864655 10.046160 1.558375 12 C 3.551065 2.430198 3.603350 10.353228 1.548997 13 C 4.652166 3.361866 4.203310 11.780234 1.536038 14 C 3.034524 5.407031 6.926110 10.127910 2.553816 15 C 1.297424 4.929546 6.487618 8.869556 2.546985 16 C 5.509464 4.205394 4.389569 12.885801 2.574307 17 C 5.475736 3.644353 4.509971 12.167570 2.548410 18 C 1.379284 6.027049 7.802497 6.864834 4.411185 19 C 6.842340 5.099598 4.859994 14.184187 3.864220 20 C 6.815250 4.634752 4.967944 13.523803 3.842657 21 C 6.049061 2.199935 1.323606 12.300790 3.533928 22 C 2.314160 6.502309 7.984985 7.766155 4.791663 23 C 7.380633 5.253413 5.111363 14.449637 4.328433 24 C 2.458210 6.738670 8.669556 5.389341 5.515957 25 C 6.440666 1.321884 1.355362 11.802713 4.085034 26 C 3.736023 7.974249 9.821082 4.831787 6.818796 27 C 2.841322 6.461786 8.566193 4.832345 5.546841 28 C 4.873829 8.820948 10.747509 3.509327 7.912045 29 C 4.223920 7.475532 9.609656 3.509790 6.841013 30 C 5.069628 8.599524 10.651995 2.595179 7.922532 31 C 6.470769 9.730499 11.798609 1.159993 9.244014 32 H 3.327947 4.961068 5.978741 10.940126 2.140769 33 H 2.963643 2.720374 4.198926 9.368009 2.164683 34 H 3.990780 3.305020 3.917092 10.997453 2.197733 35 H 2.808367 5.334551 7.110488 9.347126 2.829928 36 H 4.068581 5.512327 6.830494 11.091601 2.771294 37 H 3.275029 6.411621 7.883661 10.194427 3.500352 38 H 3.769361 1.992637 4.082506 9.652592 1.934927 39 H 5.246922 3.540010 4.826478 11.463832 2.713403 40 H 7.577860 5.922419 5.387638 15.027216 4.725770 41 H 7.554729 5.218249 5.569420 13.929804 4.711392 42 H 6.374986 3.227743 2.152822 12.896827 3.924980 43 H 3.356717 7.350428 8.732376 7.730777 5.807820 44 H 7.161899 2.101101 2.150388 12.001395 4.923961 45 H 4.091008 8.430858 10.131126 5.633759 7.126027 46 H 2.472405 5.646718 7.817591 5.650009 4.744177 47 H 5.836496 9.801980 11.669094 3.492051 8.899935 48 H 4.856337 7.560044 9.748416 3.492511 7.154002 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166987 3.088382 1.393891 3.838017 4.492074 17 C 3.567039 3.638494 1.394848 3.628270 4.912625 18 C 3.672783 4.411546 5.890143 4.293267 2.217670 19 C 4.447797 4.387818 2.448942 4.861074 5.831811 20 C 4.744611 4.798036 2.438513 4.689405 6.168573 21 C 4.829769 2.528397 3.456411 6.032860 5.414018 22 C 3.915461 4.551056 6.181979 4.770538 2.436318 23 C 5.075499 5.073334 2.792495 5.193696 6.529357 24 C 4.941010 5.523368 7.021052 5.352716 3.585949 25 C 5.612400 3.475149 4.082748 6.531273 6.171754 26 C 6.160048 6.702876 8.326527 6.588483 4.722506 27 C 5.225863 5.710054 7.008858 5.442157 4.126440 28 C 7.353918 7.816500 9.424267 7.674045 5.972483 29 C 6.587247 6.980414 8.277334 6.710035 5.511134 30 C 7.538295 7.938130 9.403704 7.727687 6.302803 31 C 8.919002 9.261756 10.705435 9.041688 7.719909 32 H 1.093369 2.820464 2.635078 2.149384 2.110277 33 H 2.842351 1.091645 3.462447 4.184149 2.624528 34 H 2.746415 1.088995 2.863249 4.224677 3.072342 35 H 2.167544 4.191449 3.541562 1.090542 2.755586 36 H 2.171109 4.245532 2.704405 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726292 38 H 3.224472 2.424240 2.713668 3.780689 3.754843 39 H 3.754621 3.880248 2.130405 3.633749 4.938844 40 H 5.160708 5.067991 3.424296 5.641649 6.474512 41 H 5.625666 5.706043 3.422494 5.392152 7.024243 42 H 4.987951 2.864166 3.752803 6.272087 5.569087 43 H 4.950316 5.421674 7.181544 5.813788 3.495957 44 H 6.467534 4.458259 4.880726 7.254573 7.021157 45 H 6.338564 6.920602 8.607333 6.861672 4.845969 46 H 4.582869 5.062867 6.147760 4.727692 3.726419 47 H 8.289246 8.742238 10.415551 8.629914 6.866063 48 H 7.054412 7.379923 8.513125 7.064596 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796695 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512215 4.146627 6.838985 4.231663 4.779721 22 C 6.655547 7.280626 1.367524 8.010967 8.550802 23 C 2.364913 2.384077 8.635268 1.385968 1.384972 24 C 7.900535 7.769766 1.475712 9.254054 9.142607 25 C 4.684391 4.172375 7.311613 5.295861 4.835230 26 C 9.124104 9.134300 2.510020 10.489380 10.501546 27 C 8.073704 7.529185 2.484021 9.380172 8.907310 28 C 10.313386 10.123054 3.780481 11.671354 11.503164 29 C 9.392486 8.694718 3.763646 10.680735 10.061190 30 C 10.434968 9.928165 4.269690 11.759689 11.305400 31 C 11.782699 11.147541 5.704853 13.092404 12.514312 32 H 2.751629 3.851079 4.310075 3.981719 4.821303 33 H 4.138235 4.472328 3.619664 5.461279 5.724296 34 H 2.923688 4.160113 4.698726 4.202661 5.157700 35 H 4.564431 3.834089 4.110042 5.586312 4.990227 36 H 3.375773 3.006445 5.356516 4.162733 3.855257 37 H 4.557375 4.631743 4.321672 5.525826 5.585492 38 H 3.997460 2.872391 4.913060 5.045462 4.186745 39 H 3.350796 1.082977 6.587355 3.865984 2.145381 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413454 4.633260 7.090493 4.059998 5.146746 43 H 7.572833 8.317695 2.212357 8.917990 9.575034 44 H 5.568862 4.711408 8.037544 6.063863 5.265460 45 H 9.262025 9.535379 2.740327 10.627911 10.875469 46 H 7.296748 6.558381 2.673252 8.561053 7.928149 47 H 11.252748 11.158061 4.654798 12.618372 12.535888 48 H 9.717817 8.765435 4.630817 10.952218 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793450 8.844268 0.000000 24 C 7.842916 2.537896 9.783398 0.000000 25 C 2.091283 7.716045 5.337631 8.015678 0.000000 26 C 8.968584 3.031572 11.090636 1.400532 9.218911 27 C 7.911802 3.763488 9.721585 1.400280 7.722753 28 C 9.999028 4.411665 12.189178 2.421699 10.037902 29 C 9.059575 4.946479 10.951931 2.422017 8.677987 30 C 10.040963 5.207937 12.127685 2.794163 9.793573 31 C 11.272954 6.619144 13.399380 4.229348 10.874147 32 H 4.832731 4.221108 4.846570 5.693976 5.970468 33 H 3.238955 3.841552 6.110556 4.617366 3.884533 34 H 2.644532 4.519186 5.146457 5.957274 4.136237 35 H 6.343427 4.880603 5.735329 4.918557 6.513557 36 H 6.019909 5.791775 4.337554 6.413328 6.495721 37 H 6.910568 4.657024 5.955674 5.393446 7.551922 38 H 3.704688 5.656243 5.087377 5.588693 3.184525 39 H 4.595952 7.261571 3.369160 7.389749 4.182976 40 H 4.722158 8.516183 2.161388 9.973692 6.026415 41 H 5.584162 9.420608 2.144251 9.811960 5.309059 42 H 1.080325 6.935544 4.875562 8.213542 3.150642 43 H 7.626817 1.079885 9.814518 2.942678 8.520627 44 H 3.135541 8.553141 5.900947 8.605754 1.080410 45 H 9.184267 2.744568 11.344296 2.162199 9.659364 46 H 7.222025 4.025509 8.807303 2.146579 6.913826 47 H 10.899167 5.074820 13.184700 3.404353 11.000444 48 H 9.326955 5.884773 11.093183 3.404988 8.707427 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757493 4.828254 6.832127 6.066843 6.965447 34 H 7.023432 6.362534 8.230696 7.672619 8.517353 35 H 6.212371 4.762249 7.163732 5.942816 7.048784 36 H 7.669817 6.423030 8.738876 7.661708 8.736512 37 H 6.492508 5.654641 7.606949 6.901269 7.786396 38 H 6.948170 5.177812 7.789836 6.254153 7.489427 39 H 8.782787 6.971157 9.663788 8.044025 9.336554 40 H 11.151004 10.207379 12.381710 11.535198 12.558741 41 H 11.193703 9.449228 12.122564 10.524487 11.819393 42 H 9.270877 8.448440 10.383509 9.653828 10.558143 43 H 2.929468 4.299338 4.257898 5.300038 5.282890 44 H 9.812739 8.162289 10.524449 8.998419 10.153250 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279830 3.311402 0.000000 34 H 9.881657 2.593493 1.778245 0.000000 35 H 8.298129 3.058454 4.283800 4.731119 0.000000 36 H 10.024211 2.492585 4.743926 4.530573 1.775881 37 H 9.105293 2.474358 4.898117 4.856637 1.774419 38 H 8.656436 4.034876 2.572683 3.479115 3.481537 39 H 10.486961 4.306995 4.508514 4.617253 3.520157 40 H 13.918169 4.511765 6.141407 4.678062 6.461828 41 H 12.964747 5.797302 6.571440 6.157511 5.546182 42 H 11.838372 4.756452 3.632048 2.540603 6.742320 43 H 6.622805 5.156436 4.671910 5.293431 5.938706 44 H 11.138651 6.907508 4.774804 5.187903 7.120420 45 H 4.583630 6.828216 6.012141 7.076307 6.644643 46 H 4.597356 5.589822 4.283277 5.827574 3.960677 47 H 2.675805 8.947587 7.746684 9.088707 8.163808 48 H 2.675811 8.059964 6.517611 8.175688 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815712 0.000000 39 H 3.152540 4.691464 2.393577 0.000000 40 H 4.970549 6.179394 6.022933 4.948347 0.000000 41 H 4.520232 6.286863 4.733693 2.493946 4.298061 42 H 6.245978 7.042938 4.522063 5.254064 4.318866 43 H 6.830355 5.623637 6.644729 8.319401 9.355932 44 H 7.183443 8.308061 3.708370 4.557570 6.825339 45 H 7.949726 6.655174 7.500106 9.294505 11.201769 46 H 5.631548 5.100201 4.219257 5.944300 9.440564 47 H 9.706803 8.492906 8.836097 10.724625 13.291469 48 H 7.932124 7.348980 6.309560 8.009289 11.863965 41 42 43 44 45 41 H 0.000000 42 H 6.041908 0.000000 43 H 10.463811 7.606592 0.000000 44 H 5.539647 4.166564 9.360708 0.000000 45 H 11.637219 9.364659 2.295266 10.334920 0.000000 46 H 8.426098 7.827916 4.765971 7.323284 4.294920 47 H 13.175582 11.237046 4.714671 11.497248 2.454834 48 H 10.460053 10.014780 6.315970 8.904650 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9286524799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8865356397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2632 2117. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000605 -0.000003501 -0.000002389 2 9 0.000000402 -0.000002268 -0.000000396 3 9 -0.000000424 0.000001972 0.000000439 4 8 -0.000000275 0.000001696 0.000000718 5 7 0.000000313 -0.000000618 0.000003163 6 7 0.000000120 -0.000000446 -0.000001643 7 7 0.000000222 0.000000457 0.000004322 8 7 -0.000000194 -0.000000666 0.000005689 9 7 -0.000000481 0.000002017 -0.000000377 10 6 -0.000000190 0.000000127 0.000000229 11 6 -0.000000006 -0.000000219 -0.000001801 12 6 0.000000231 -0.000001316 0.000001385 13 6 -0.000000130 0.000000637 0.000000294 14 6 -0.000000264 0.000001173 -0.000003051 15 6 0.000000041 -0.000001190 -0.000001711 16 6 0.000000185 -0.000000553 -0.000000077 17 6 -0.000000339 0.000002443 0.000000653 18 6 0.000000377 -0.000001567 -0.000001695 19 6 -0.000000003 -0.000000184 -0.000000006 20 6 -0.000000543 0.000002870 0.000000645 21 6 0.000000452 -0.000001804 0.000003898 22 6 0.000000474 -0.000003179 -0.000002258 23 6 -0.000000140 0.000001618 0.000000450 24 6 0.000000088 -0.000000825 -0.000001565 25 6 0.000000217 0.000000266 0.000005742 26 6 0.000000197 -0.000001761 -0.000002092 27 6 -0.000000128 0.000000867 -0.000000722 28 6 0.000000086 -0.000001111 -0.000001745 29 6 -0.000000395 0.000001618 -0.000000635 30 6 -0.000000247 0.000000658 -0.000000851 31 6 0.000000073 0.000001200 -0.000001160 32 1 0.000000182 -0.000001405 -0.000002119 33 1 0.000000290 -0.000001499 0.000001564 34 1 0.000000487 -0.000002496 0.000001072 35 1 -0.000000436 0.000002151 -0.000002755 36 1 -0.000000362 0.000001708 -0.000003068 37 1 -0.000000190 0.000000692 -0.000004457 38 1 -0.000000192 0.000001817 0.000001920 39 1 -0.000000664 0.000003375 0.000000772 40 1 0.000000207 -0.000001173 -0.000000185 41 1 -0.000000694 0.000004222 0.000000937 42 1 0.000000542 -0.000002819 0.000003780 43 1 0.000000699 -0.000004334 -0.000002312 44 1 -0.000000189 0.000001645 0.000006577 45 1 0.000000494 -0.000003087 -0.000002558 46 1 -0.000000285 0.000001685 -0.000000487 47 1 0.000000290 -0.000001842 -0.000002120 48 1 -0.000000503 0.000002949 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000650 RMS 0.000000098 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 3.41D-11 DEPred=-4.88D-12 R=-6.99D+00 Trust test=-6.99D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00223 0.00274 0.00345 0.00529 0.00648 Eigenvalues --- 0.00732 0.00929 0.01233 0.01493 0.01630 Eigenvalues --- 0.01781 0.01881 0.02001 0.02077 0.02100 Eigenvalues --- 0.02150 0.02160 0.02182 0.02200 0.02205 Eigenvalues --- 0.02212 0.02230 0.02239 0.02258 0.02269 Eigenvalues --- 0.02277 0.02287 0.02300 0.02321 0.02482 Eigenvalues --- 0.02543 0.02677 0.03149 0.03928 0.04171 Eigenvalues --- 0.04956 0.05191 0.05367 0.05492 0.05612 Eigenvalues --- 0.05681 0.05970 0.06148 0.06539 0.07165 Eigenvalues --- 0.07860 0.08436 0.08666 0.09349 0.12336 Eigenvalues --- 0.14599 0.15230 0.15464 0.15874 0.15971 Eigenvalues --- 0.15992 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16074 0.16105 0.16134 0.16412 0.17299 Eigenvalues --- 0.17903 0.18905 0.21920 0.22046 0.22247 Eigenvalues --- 0.22819 0.22969 0.23240 0.24005 0.24042 Eigenvalues --- 0.24547 0.24812 0.24924 0.25123 0.25294 Eigenvalues --- 0.25436 0.25851 0.26328 0.26757 0.27541 Eigenvalues --- 0.28709 0.29663 0.30391 0.31983 0.32024 Eigenvalues --- 0.32729 0.33303 0.33936 0.34493 0.34518 Eigenvalues --- 0.34603 0.34651 0.34725 0.35013 0.35170 Eigenvalues --- 0.35458 0.35492 0.35551 0.35591 0.35664 Eigenvalues --- 0.35742 0.35772 0.36041 0.36066 0.36455 Eigenvalues --- 0.37883 0.40596 0.42152 0.42187 0.42541 Eigenvalues --- 0.43298 0.43495 0.44124 0.45712 0.46227 Eigenvalues --- 0.46654 0.46875 0.47547 0.47676 0.47836 Eigenvalues --- 0.48029 0.48659 0.49820 0.50366 0.51962 Eigenvalues --- 0.52634 0.53604 0.55253 0.56369 0.61423 Eigenvalues --- 0.63514 0.65506 1.28797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.46505122D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22606250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00001 -0.00001 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00263 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 A74 2.09796 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 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0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-6.848968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763185 -1.701291 2.596201 2 9 0 -3.549679 -0.999846 1.766528 3 9 0 -6.991857 -0.956862 -1.398973 4 8 0 -0.814829 0.236503 -1.265629 5 7 0 -2.119199 2.019130 0.700695 6 7 0 1.555779 -1.052685 0.249866 7 7 0 -1.848919 2.725781 -0.421560 8 7 0 -3.658840 3.572085 0.623455 9 7 0 8.633170 0.990273 -1.670488 10 6 0 -1.514148 -0.222358 -0.134575 11 6 0 -0.878711 -1.580843 0.288823 12 6 0 -1.367189 0.817524 1.004039 13 6 0 -2.998759 -0.433015 -0.467684 14 6 0 -0.818937 -2.561837 -0.886563 15 6 0 0.489504 -1.408386 0.897821 16 6 0 -3.943038 -0.806101 0.487343 17 6 0 -3.470913 -0.247462 -1.767007 18 6 0 2.659030 -0.984261 1.074838 19 6 0 -5.286132 -0.988418 0.208163 20 6 0 -4.810071 -0.419767 -2.100264 21 6 0 -3.203849 2.529710 1.300484 22 6 0 2.417589 -1.300355 2.383238 23 6 0 -5.695394 -0.787343 -1.100645 24 6 0 3.954082 -0.573987 0.498433 25 6 0 -2.799294 3.644565 -0.421981 26 6 0 5.152269 -0.726582 1.207340 27 6 0 3.990515 -0.017028 -0.785800 28 6 0 6.357701 -0.323896 0.655574 29 6 0 5.190550 0.387159 -1.349136 30 6 0 6.379762 0.236097 -0.627258 31 6 0 7.625964 0.652900 -1.204334 32 1 0 -1.530199 -1.997637 1.061677 33 1 0 -0.313039 1.081618 1.107534 34 1 0 -1.735207 0.429382 1.952627 35 1 0 -0.160319 -2.178835 -1.666828 36 1 0 -1.815090 -2.714636 -1.308495 37 1 0 -0.436367 -3.527051 -0.546707 38 1 0 -1.012690 1.183315 -1.366069 39 1 0 -2.758111 0.033373 -2.532436 40 1 0 -5.983033 -1.274895 0.985297 41 1 0 -5.163977 -0.273292 -3.113395 42 1 0 -3.613224 2.120574 2.212691 43 1 0 3.102502 -1.307170 3.218102 44 1 0 -2.866915 4.390537 -1.200595 45 1 0 5.152780 -1.174205 2.194890 46 1 0 3.064229 0.097118 -1.336121 47 1 0 7.280708 -0.446836 1.210478 48 1 0 5.210209 0.820053 -2.342824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447604 0.000000 3 F 8.755357 4.676627 0.000000 4 O 4.599881 4.266374 6.292661 0.000000 5 N 5.073718 3.506635 6.083415 2.957291 0.000000 6 N 2.560114 5.326233 8.705741 3.094917 4.810899 7 N 5.960615 4.643340 6.400548 2.824589 1.353463 8 N 7.159227 4.713925 5.975834 4.773170 2.188180 9 N 9.348038 12.813878 15.748223 9.486662 11.058684 10 C 3.851056 2.891724 5.669523 1.406728 2.467393 11 C 2.834488 3.107289 6.372486 2.392311 3.829916 12 C 3.663045 2.940661 6.368658 2.407090 1.449618 13 C 5.014792 2.369919 4.133588 2.419612 2.855127 14 C 3.920880 4.115296 6.398707 2.823900 5.019494 15 C 1.745047 4.151694 7.838999 3.014542 4.311851 16 C 5.234232 1.352251 3.588345 3.734384 3.369546 17 C 6.251303 3.613607 3.610504 2.745977 3.613049 18 C 2.534345 6.247139 9.962937 4.362997 5.656130 19 C 6.542564 2.333217 2.343797 4.864673 4.395156 20 C 7.400019 4.108183 2.353820 4.133917 4.586326 21 C 5.942862 3.576949 5.813111 4.189410 1.340487 22 C 1.715562 6.006573 10.146959 5.111232 5.867910 23 C 7.497681 3.587469 1.341102 4.989529 4.889814 24 C 3.981616 7.622063 11.115769 5.148914 6.606807 25 C 7.097806 5.188758 6.301209 4.032956 2.089251 26 C 4.705640 8.724177 12.422790 6.530648 7.789087 27 C 4.968936 8.020900 11.039555 4.835891 6.609403 28 C 6.079626 9.992362 13.521557 7.446492 8.794864 29 C 6.287199 9.382044 12.256423 6.007848 7.765150 30 C 6.759445 10.288420 13.446892 7.222857 8.784931 31 C 8.190483 11.681293 14.707478 8.451280 10.023169 32 H 2.775283 2.360233 6.080109 3.304465 4.075738 33 H 3.334512 3.904178 7.419204 2.568641 2.075249 34 H 3.346030 2.317247 6.386491 3.352831 2.059631 35 H 4.387976 4.966459 6.945133 2.534403 5.202431 36 H 4.787591 3.924929 5.467803 3.116341 5.151492 37 H 3.827558 4.629312 7.092720 3.850249 5.928580 38 H 5.212894 4.584285 6.350738 0.972466 2.488867 39 H 6.458445 4.491683 4.493319 2.328606 3.847671 40 H 6.948977 2.570444 2.608375 5.836208 5.085352 41 H 8.352839 5.191097 2.597625 4.752812 5.391952 42 H 5.822945 3.152796 5.824937 4.845560 2.128035 43 H 2.452447 6.815646 11.105683 6.150793 6.683395 44 H 8.043858 6.190817 6.756418 4.633712 3.130105 45 H 4.439303 8.714740 12.667095 7.041139 8.081564 46 H 4.898187 7.387391 10.111365 3.882201 5.891577 47 H 6.780264 10.858742 14.518108 8.493278 9.731346 48 H 7.108246 9.845529 12.366839 6.148330 8.026270 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979994 2.254795 0.000000 9 N 7.612549 10.697944 12.767984 0.000000 10 C 3.203387 2.980931 4.424038 10.334291 0.000000 11 C 2.491427 4.471349 5.864620 10.046164 1.558374 12 C 3.551084 2.430193 3.603348 10.353266 1.548997 13 C 4.652170 3.361882 4.203227 11.780249 1.536037 14 C 3.034516 5.407032 6.926053 10.127899 2.553814 15 C 1.297424 4.929536 6.487614 8.869558 2.546984 16 C 5.509463 4.205428 4.389512 12.885814 2.574304 17 C 5.475746 3.644347 4.509830 12.167586 2.548410 18 C 1.379284 6.027041 7.802533 6.864834 4.411190 19 C 6.842339 5.099633 4.859912 14.184199 3.864218 20 C 6.815258 4.634754 4.967783 13.523818 3.842657 21 C 6.049083 2.199935 1.323605 12.300876 3.533887 22 C 2.314159 6.502288 7.985017 7.766153 4.791661 23 C 7.380636 5.253433 5.111231 14.449650 4.328431 24 C 2.458210 6.738670 8.669609 5.389341 5.515966 25 C 6.440667 1.321884 1.355363 11.802765 4.085008 26 C 3.736020 7.974256 9.821156 4.831786 6.818805 27 C 2.841325 6.461785 8.566234 4.832347 5.546852 28 C 4.873827 8.820961 10.747594 3.509325 7.912057 29 C 4.223922 7.475538 9.609712 3.509793 6.841027 30 C 5.069628 8.599537 10.652072 2.595179 7.922546 31 C 6.470770 9.730518 11.798697 1.159993 9.244031 32 H 3.327947 4.961073 5.978709 10.940128 2.140769 33 H 2.963667 2.720354 4.198945 9.368052 2.164682 34 H 3.990803 3.305017 3.917096 10.997491 2.197736 35 H 2.808367 5.334540 7.110424 9.347123 2.829922 36 H 4.068578 5.512344 6.830425 11.091597 2.771300 37 H 3.275006 6.411620 7.883612 10.194391 3.500352 38 H 3.769346 1.992631 4.082467 9.652593 1.934929 39 H 5.246939 3.539984 4.826328 11.463851 2.713407 40 H 7.577856 5.922461 5.387580 15.027227 4.725767 41 H 7.554740 5.218239 5.569238 13.929818 4.711392 42 H 6.375017 3.227743 2.152821 12.896931 3.924934 43 H 3.356716 7.350402 8.732415 7.730773 5.807816 44 H 7.161894 2.101101 2.150387 12.001440 4.923939 45 H 4.091003 8.430865 10.131205 5.633758 7.126033 46 H 2.472413 5.646709 7.817608 5.650011 4.744188 47 H 5.836492 9.801996 11.669191 3.492048 8.899947 48 H 4.856341 7.560049 9.748462 3.492517 7.154017 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526741 2.528209 0.000000 14 C 1.532141 3.910887 3.075543 0.000000 15 C 1.507525 2.900563 3.870909 2.495294 0.000000 16 C 3.166976 3.088387 1.393891 3.837998 4.492067 17 C 3.567052 3.638481 1.394847 3.628290 4.912633 18 C 3.672784 4.411562 5.890147 4.293262 2.217670 19 C 4.447790 4.387819 2.448942 4.861060 5.831807 20 C 4.744622 4.798023 2.438513 4.689423 6.168581 21 C 4.829739 2.528395 3.456331 6.032813 5.414019 22 C 3.915461 4.551060 6.181979 4.770538 2.436318 23 C 5.075501 5.073327 2.792495 5.193698 6.529359 24 C 4.941010 5.523392 7.021058 5.352706 3.585949 25 C 5.612377 3.475143 4.082711 6.531238 6.171741 26 C 6.160045 6.702904 8.326533 6.588467 4.722503 27 C 5.225867 5.710078 7.008865 5.442153 4.126443 28 C 7.353915 7.816533 9.424275 7.674027 5.972481 29 C 6.587250 6.980443 8.277344 6.710028 5.511137 30 C 7.538296 7.938164 9.403714 7.727674 6.302803 31 C 8.919003 9.261793 10.705448 9.041674 7.719910 32 H 1.093370 2.820466 2.635082 2.149385 2.110277 33 H 2.842353 1.091645 3.462444 4.184151 2.624533 34 H 2.746422 1.088995 2.863250 4.224683 3.072353 35 H 2.167546 4.191448 3.541550 1.090542 2.755592 36 H 2.171110 4.245537 2.704409 1.092564 3.447503 37 H 2.163678 4.706015 4.018104 1.092474 2.726287 38 H 3.224467 2.424228 2.713685 3.780691 3.754823 39 H 3.754643 3.880233 2.130406 3.633787 4.938860 40 H 5.160696 5.067996 3.424296 5.641628 6.474504 41 H 5.625681 5.706026 3.422494 5.392179 7.024254 42 H 4.987917 2.864167 3.752705 6.272032 5.569095 43 H 4.950316 5.421673 7.181543 5.813790 3.495956 44 H 6.467512 4.458252 4.880696 7.254539 7.021140 45 H 6.338558 6.920629 8.607337 6.861653 4.845964 46 H 4.582878 5.062885 6.147768 4.727697 3.726425 47 H 8.289242 8.742273 10.415559 8.629893 6.866060 48 H 7.054418 7.379950 8.513136 7.064593 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630550 6.796702 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135564 2.424631 0.000000 21 C 3.512156 4.146506 6.839025 4.231583 4.779588 22 C 6.655545 7.280630 1.367524 8.010965 8.550807 23 C 2.364912 2.384077 8.635271 1.385967 1.384972 24 C 7.900538 7.769774 1.475712 9.254056 9.142614 25 C 4.684383 4.172294 7.311621 5.295845 4.835148 26 C 9.124107 9.134307 2.510019 10.489382 10.501553 27 C 8.073710 7.529195 2.484021 9.380178 8.907319 28 C 10.313391 10.123062 3.780480 11.671358 11.503172 29 C 9.392494 8.694728 3.763646 10.680742 10.061200 30 C 10.434976 9.928175 4.269690 11.759696 11.305410 31 C 11.782710 11.147553 5.704853 13.092414 12.514323 32 H 2.751619 3.851096 4.310075 3.981713 4.821319 33 H 4.138238 4.472316 3.619685 5.461279 5.724284 34 H 2.923695 4.160105 4.698747 4.202663 5.157691 35 H 4.564407 3.834093 4.110045 5.586290 4.990228 36 H 3.375752 3.006482 5.356512 4.162717 3.855287 37 H 4.557364 4.631771 4.321652 5.525822 5.585521 38 H 3.997480 2.872409 4.913038 5.045486 4.186767 39 H 3.350796 1.082976 6.587368 3.865984 2.145379 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839256 2.163306 8.902034 3.399864 1.083115 42 H 3.413361 4.633125 7.090549 4.059875 5.146587 43 H 7.572830 8.317698 2.212357 8.917989 9.575037 44 H 5.568862 4.711335 8.037544 6.063858 5.265386 45 H 9.262025 9.535385 2.740325 10.627910 10.875474 46 H 7.296754 6.558391 2.673254 8.561059 7.928159 47 H 11.252753 11.158070 4.654796 12.618375 12.535896 48 H 9.717826 8.765446 4.630818 10.952227 10.099604 21 22 23 24 25 21 C 0.000000 22 C 6.887838 0.000000 23 C 4.793334 8.844270 0.000000 24 C 7.842971 2.537895 9.783402 0.000000 25 C 2.091280 7.716045 5.337582 8.015698 0.000000 26 C 8.968658 3.031572 11.090639 1.400531 9.218946 27 C 7.911847 3.763486 9.721592 1.400280 7.722767 28 C 9.999110 4.411664 12.189183 2.421698 10.037946 29 C 9.059633 4.946477 10.951939 2.422017 8.678013 30 C 10.041039 5.207936 12.127692 2.794162 9.793613 31 C 11.273038 6.619143 13.399389 4.229348 10.874196 32 H 4.832702 4.221108 4.846576 5.693975 5.970451 33 H 3.238979 3.841555 6.110549 4.617396 3.884530 34 H 2.644537 4.519196 5.146452 5.957301 4.136235 35 H 6.343376 4.880612 5.735317 4.918556 6.513510 36 H 6.019850 5.791775 4.337559 6.413323 6.495691 37 H 6.910530 4.657018 5.955687 5.393417 7.551891 38 H 3.704654 5.656212 5.087401 5.588676 3.184494 39 H 4.595830 7.261580 3.369159 7.389762 4.182872 40 H 4.722100 8.516180 2.161388 9.973693 6.026418 41 H 5.584017 9.420614 2.144252 9.811968 5.308958 42 H 1.080325 6.935600 4.875408 8.213614 3.150639 43 H 7.626859 1.079885 9.814519 2.942677 8.520627 44 H 3.135538 8.553134 5.900908 8.605765 1.080410 45 H 9.184345 2.744569 11.344298 2.162199 9.659401 46 H 7.222049 4.025507 8.807311 2.146580 6.913822 47 H 10.899259 5.074819 13.184705 3.404353 11.000496 48 H 9.327004 5.884771 11.093192 3.404988 8.707447 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788421 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719988 3.720278 2.453952 2.454145 1.435186 32 H 6.803835 6.149330 8.073741 7.527798 8.391040 33 H 5.757529 4.828282 6.832167 6.066876 6.965486 34 H 7.023463 6.362559 8.230731 7.672648 8.517388 35 H 6.212365 4.762252 7.163724 5.942815 7.048778 36 H 7.669803 6.423032 8.738862 7.661708 8.736505 37 H 6.492470 5.654618 7.606907 6.901241 7.786359 38 H 6.948155 5.177799 7.789826 6.254146 7.489421 39 H 8.782800 6.971171 9.663802 8.044039 9.336569 40 H 11.151004 10.207383 12.381713 11.535205 12.558747 41 H 11.193710 9.449237 12.122571 10.524496 11.819402 42 H 9.270971 8.448499 10.383611 9.653899 10.558236 43 H 2.929469 4.299333 4.257898 5.300034 5.282888 44 H 9.812766 8.162294 10.524485 8.998436 10.153282 45 H 1.084261 3.402122 2.131749 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146050 3.393311 47 H 2.146746 3.872367 1.083963 3.408216 2.157632 48 H 3.872867 2.147716 3.408188 1.084066 2.156856 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279873 3.311403 0.000000 34 H 9.881695 2.593500 1.778245 0.000000 35 H 8.298122 3.058455 4.283802 4.731123 0.000000 36 H 10.024203 2.492583 4.743933 4.530579 1.775880 37 H 9.105254 2.474364 4.898117 4.856647 1.774418 38 H 8.656434 4.034875 2.572657 3.479107 3.481529 39 H 10.486977 4.307020 4.508500 4.617244 3.520179 40 H 13.918178 4.511753 6.141410 4.678067 6.461800 41 H 12.964757 5.797321 6.571424 6.157499 5.546191 42 H 11.838474 4.756415 3.632082 2.540612 6.742265 43 H 6.622803 5.156436 4.671909 5.293437 5.938717 44 H 11.138692 6.907493 4.774797 5.187901 7.120371 45 H 4.583632 6.828207 6.012176 7.076337 6.644635 46 H 4.597356 5.589830 4.283297 5.827594 3.960687 47 H 2.675806 8.947581 7.746725 9.088744 8.163798 48 H 2.675813 8.059969 6.517642 8.175716 6.188124 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980098 4.815708 0.000000 39 H 3.152598 4.691507 2.393589 0.000000 40 H 4.970521 6.179380 6.022958 4.948347 0.000000 41 H 4.520273 6.286901 4.733712 2.493942 4.298062 42 H 6.245902 7.042895 4.522029 5.253937 4.318761 43 H 6.830356 5.623634 6.644693 8.319407 9.355929 44 H 7.183416 8.308028 3.708343 4.557468 6.825352 45 H 7.949707 6.655134 7.500090 9.294517 11.201766 46 H 5.631561 5.100191 4.219241 5.944315 9.440569 47 H 9.706785 8.492860 8.836087 10.724639 13.291471 48 H 7.932130 7.348957 6.309555 8.009303 11.863973 41 42 43 44 45 41 H 0.000000 42 H 6.041740 0.000000 43 H 10.463816 7.606659 0.000000 44 H 5.539548 4.166561 9.360700 0.000000 45 H 11.637225 9.364759 2.295273 10.334949 0.000000 46 H 8.426107 7.827951 4.765967 7.323271 4.294921 47 H 13.175590 11.237160 4.714672 11.497291 2.454834 48 H 10.460063 10.014841 6.315964 8.904661 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627178 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9308142783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8886972298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000002 -0.000003 -0.000000 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1295 818. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 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 0.000000362 -0.000003357 -0.000001980 2 9 0.000000351 -0.000002296 -0.000000308 3 9 -0.000000007 0.000002102 0.000000533 4 8 -0.000000248 0.000001476 0.000000345 5 7 -0.000000068 -0.000001809 0.000003339 6 7 -0.000000226 -0.000000352 -0.000001531 7 7 -0.000000820 0.000001152 0.000004162 8 7 0.000001472 -0.000001118 0.000005355 9 7 0.000000006 0.000001649 -0.000001108 10 6 0.000000515 0.000000336 -0.000000026 11 6 0.000000125 -0.000000991 -0.000001506 12 6 0.000000462 -0.000001092 0.000002067 13 6 -0.000000127 0.000000707 0.000000068 14 6 -0.000000262 0.000001082 -0.000003170 15 6 0.000000435 -0.000001310 -0.000002442 16 6 -0.000000159 -0.000000551 -0.000000028 17 6 -0.000000701 0.000002278 0.000000425 18 6 -0.000000011 -0.000001340 -0.000001994 19 6 0.000000174 -0.000000127 0.000000184 20 6 -0.000000232 0.000002890 0.000000758 21 6 0.000000385 -0.000001465 0.000005170 22 6 0.000000646 -0.000003433 -0.000001911 23 6 -0.000000777 0.000001434 0.000000188 24 6 0.000000091 -0.000000726 -0.000001525 25 6 -0.000000513 0.000001768 0.000004703 26 6 0.000000388 -0.000001754 -0.000001827 27 6 -0.000000296 0.000000943 -0.000001064 28 6 0.000000424 -0.000001081 -0.000001684 29 6 -0.000000170 0.000001568 -0.000000381 30 6 0.000000046 0.000000375 -0.000001616 31 6 -0.000000925 0.000001892 0.000000340 32 1 0.000000276 -0.000001285 -0.000002328 33 1 0.000000266 -0.000001465 0.000001848 34 1 0.000000387 -0.000002833 0.000001071 35 1 -0.000000423 0.000002225 -0.000002617 36 1 -0.000000374 0.000001843 -0.000002944 37 1 -0.000000288 0.000000722 -0.000004342 38 1 -0.000000529 0.000001802 0.000001798 39 1 -0.000000255 0.000003396 0.000000859 40 1 0.000000180 -0.000001165 -0.000000186 41 1 -0.000000808 0.000004198 0.000000963 42 1 0.000000555 -0.000003059 0.000003621 43 1 0.000000746 -0.000004417 -0.000002333 44 1 -0.000000025 0.000001630 0.000006483 45 1 0.000000475 -0.000003021 -0.000002840 46 1 -0.000000302 0.000001564 -0.000000339 47 1 0.000000261 -0.000001821 -0.000002264 48 1 -0.000000482 0.000002837 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006483 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001259 RMS 0.000000232 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 48 74 98 100 116 118 119 DE= 9.32D-11 DEPred=-6.85D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00252 0.00313 0.00494 0.00566 0.00641 Eigenvalues --- 0.00694 0.00946 0.01220 0.01466 0.01593 Eigenvalues --- 0.01765 0.01864 0.01968 0.02079 0.02101 Eigenvalues --- 0.02146 0.02155 0.02181 0.02197 0.02204 Eigenvalues --- 0.02205 0.02219 0.02232 0.02251 0.02268 Eigenvalues --- 0.02276 0.02287 0.02294 0.02317 0.02462 Eigenvalues --- 0.02505 0.02681 0.03221 0.03933 0.04317 Eigenvalues --- 0.04966 0.05232 0.05269 0.05525 0.05612 Eigenvalues --- 0.05683 0.05966 0.06235 0.06690 0.06981 Eigenvalues --- 0.07927 0.08312 0.08500 0.09325 0.12453 Eigenvalues --- 0.14672 0.14973 0.15315 0.15875 0.15972 Eigenvalues --- 0.15993 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16068 0.16103 0.16135 0.16446 0.17270 Eigenvalues --- 0.17871 0.18997 0.20921 0.22001 0.22110 Eigenvalues --- 0.22822 0.22999 0.23239 0.23937 0.24015 Eigenvalues --- 0.24534 0.24825 0.24881 0.25002 0.25237 Eigenvalues --- 0.25473 0.25852 0.26255 0.26801 0.27515 Eigenvalues --- 0.28670 0.29629 0.30110 0.31618 0.31939 Eigenvalues --- 0.32804 0.32886 0.33685 0.34514 0.34545 Eigenvalues --- 0.34587 0.34665 0.34825 0.35005 0.35225 Eigenvalues --- 0.35419 0.35492 0.35557 0.35598 0.35673 Eigenvalues --- 0.35750 0.35778 0.36037 0.36066 0.36450 Eigenvalues --- 0.37358 0.40609 0.42139 0.42330 0.42622 Eigenvalues --- 0.43161 0.43518 0.44106 0.45693 0.46088 Eigenvalues --- 0.46662 0.46855 0.47568 0.47749 0.47820 Eigenvalues --- 0.48205 0.48680 0.49906 0.50419 0.52124 Eigenvalues --- 0.52548 0.53715 0.55211 0.56347 0.61340 Eigenvalues --- 0.63746 0.65913 1.28677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.49221922D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52173951D-03 Quartic linear search produced a step of -0.75090. Iteration 1 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 -0.00000 0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.313528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701310 2.596197 2 9 0 -3.549693 -0.999815 1.766527 3 9 0 -6.991856 -0.956871 -1.398991 4 8 0 -0.814830 0.236493 -1.265638 5 7 0 -2.119196 2.019126 0.700691 6 7 0 1.555774 -1.052688 0.249865 7 7 0 -1.848937 2.725768 -0.421574 8 7 0 -3.658782 3.572137 0.623514 9 7 0 8.633155 0.990299 -1.670489 10 6 0 -1.514149 -0.222364 -0.134582 11 6 0 -0.878714 -1.580851 0.288820 12 6 0 -1.367188 0.817518 1.004032 13 6 0 -2.998760 -0.433021 -0.467692 14 6 0 -0.818944 -2.561849 -0.886563 15 6 0 0.489501 -1.408396 0.897817 16 6 0 -3.943045 -0.806087 0.487337 17 6 0 -3.470908 -0.247493 -1.767021 18 6 0 2.659026 -0.984267 1.074837 19 6 0 -5.286138 -0.988404 0.208154 20 6 0 -4.810064 -0.419799 -2.100282 21 6 0 -3.203800 2.529748 1.300527 22 6 0 2.417585 -1.300373 2.383235 23 6 0 -5.695394 -0.787352 -1.100660 24 6 0 3.954076 -0.573987 0.498433 25 6 0 -2.799279 3.644586 -0.421959 26 6 0 5.152263 -0.726568 1.207344 27 6 0 3.990508 -0.017035 -0.785802 28 6 0 6.357693 -0.323874 0.655579 29 6 0 5.190541 0.387160 -1.349137 30 6 0 6.379753 0.236113 -0.627255 31 6 0 7.625952 0.652926 -1.204328 32 1 0 -1.530205 -1.997639 1.061675 33 1 0 -0.313037 1.081608 1.107531 34 1 0 -1.735209 0.429373 1.952618 35 1 0 -0.160315 -2.178857 -1.666823 36 1 0 -1.815096 -2.714636 -1.308502 37 1 0 -0.436390 -3.527066 -0.546700 38 1 0 -1.012709 1.183300 -1.366090 39 1 0 -2.758098 0.033326 -2.532451 40 1 0 -5.983044 -1.274865 0.985290 41 1 0 -5.163965 -0.273343 -3.113417 42 1 0 -3.613155 2.120623 2.212749 43 1 0 3.102500 -1.307195 3.218098 44 1 0 -2.866906 4.390559 -1.200571 45 1 0 5.152775 -1.174186 2.194896 46 1 0 3.064223 0.097099 -1.336126 47 1 0 7.280700 -0.446803 1.210486 48 1 0 5.210200 0.820048 -2.342827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599888 4.266376 6.292658 0.000000 5 N 5.073725 3.506613 6.083423 2.957297 0.000000 6 N 2.560114 5.326242 8.705738 3.094915 4.810892 7 N 5.960632 4.643311 6.400531 2.824591 1.353463 8 N 7.159224 4.713929 5.975937 4.773205 2.188179 9 N 9.348039 12.813876 15.748210 9.486650 11.058663 10 C 3.851061 2.891728 5.669524 1.406728 2.467395 11 C 2.834488 3.107306 6.372484 2.392313 3.829917 12 C 3.663053 2.940651 6.368662 2.407092 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855132 14 C 3.920875 4.115316 6.398701 2.823904 5.019498 15 C 1.745048 4.151708 7.838998 3.014545 4.311852 16 C 5.234242 1.352251 3.588345 3.734385 3.369536 17 C 6.251301 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247149 9.962935 4.362998 5.656126 19 C 6.542573 2.333216 2.343797 4.864673 4.395151 20 C 7.400017 4.108183 2.353820 4.133914 4.586347 21 C 5.942858 3.576955 5.813198 4.189440 1.340487 22 C 1.715562 6.006586 10.146961 5.111237 5.867913 23 C 7.497684 3.587469 1.341101 4.989527 4.889823 24 C 3.981617 7.622069 11.115765 5.148911 6.606797 25 C 7.097817 5.188743 6.301246 4.032981 2.089253 26 C 4.705642 8.724184 12.422787 6.530645 7.789072 27 C 4.968937 8.020903 11.039547 4.835886 6.609395 28 C 6.079628 9.992367 13.521553 7.446487 8.794847 29 C 6.287199 9.382045 12.256414 6.007841 7.765138 30 C 6.759446 10.288421 13.446884 7.222849 8.784914 31 C 8.190484 11.681292 14.707469 8.451270 10.023148 32 H 2.775282 2.360255 6.080107 3.304466 4.075736 33 H 3.334518 3.904170 7.419209 2.568647 2.075251 34 H 3.346037 2.317231 6.386492 3.352831 2.059631 35 H 4.387965 4.966480 6.945137 2.534414 5.202442 36 H 4.787590 3.924951 5.467794 3.116333 5.151488 37 H 3.827553 4.629328 7.092703 3.850256 5.928581 38 H 5.212915 4.584275 6.350717 0.972466 2.488876 39 H 6.458436 4.491683 4.493320 2.328601 3.847701 40 H 6.948988 2.570443 2.608375 5.836208 5.085341 41 H 8.352835 5.191097 2.597624 4.752809 5.391980 42 H 5.822931 3.152820 5.825054 4.845590 2.128035 43 H 2.452447 6.815660 11.105686 6.150800 6.683402 44 H 8.043871 6.190800 6.756447 4.633737 3.130106 45 H 4.439305 8.714749 12.667095 7.041138 8.081550 46 H 4.898186 7.387392 10.111356 3.882196 5.891573 47 H 6.780267 10.858748 14.518105 8.493273 9.731327 48 H 7.108247 9.845528 12.366828 6.148321 8.026259 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979987 2.254793 0.000000 9 N 7.612547 10.697938 12.767931 0.000000 10 C 3.203383 2.980928 4.424071 10.334279 0.000000 11 C 2.491426 4.471349 5.864647 10.046161 1.558375 12 C 3.551076 2.430197 3.603350 10.353249 1.548997 13 C 4.652167 3.361870 4.203290 11.780238 1.536037 14 C 3.034521 5.407032 6.926095 10.127905 2.553816 15 C 1.297424 4.929544 6.487619 8.869557 2.546985 16 C 5.509465 4.205403 4.389556 12.885807 2.574307 17 C 5.475737 3.644351 4.509936 12.167570 2.548410 18 C 1.379284 6.027050 7.802513 6.864834 4.411187 19 C 6.842341 5.099607 4.859974 14.184191 3.864219 20 C 6.815250 4.634753 4.967904 13.523802 3.842657 21 C 6.049073 2.199935 1.323606 12.300827 3.533918 22 C 2.314160 6.502305 7.984999 7.766155 4.791663 23 C 7.380633 5.253418 5.111331 14.449638 4.328432 24 C 2.458210 6.738676 8.669579 5.389341 5.515961 25 C 6.440669 1.321884 1.355363 11.802738 4.085027 26 C 3.736022 7.974259 9.821112 4.831787 6.818800 27 C 2.841323 6.461791 8.566211 4.832345 5.546845 28 C 4.873828 8.820961 10.747544 3.509326 7.912051 29 C 4.223921 7.475541 9.609680 3.509791 6.841018 30 C 5.069628 8.599536 10.652027 2.595179 7.922538 31 C 6.470770 9.730513 11.798645 1.159993 9.244021 32 H 3.327947 4.961068 5.978732 10.940127 2.140769 33 H 2.963657 2.720370 4.198930 9.368035 2.164684 34 H 3.990794 3.305019 3.917093 10.997477 2.197733 35 H 2.808365 5.334551 7.110475 9.347121 2.829928 36 H 4.068579 5.512330 6.830474 11.091596 2.771295 37 H 3.275024 6.411621 7.883648 10.194416 3.500352 38 H 3.769358 1.992635 4.082496 9.652595 1.934928 39 H 5.246923 3.540003 4.826441 11.463831 2.713404 40 H 7.577861 5.922430 5.387625 15.027221 4.725769 41 H 7.554729 5.218246 5.569375 13.929800 4.711392 42 H 6.375001 3.227743 2.152822 12.896870 3.924968 43 H 3.356717 7.350424 8.732393 7.730776 5.807820 44 H 7.161899 2.101101 2.150388 12.001416 4.923956 45 H 4.091006 8.430868 10.131158 5.633759 7.126030 46 H 2.472407 5.646719 7.817600 5.650009 4.744180 47 H 5.836495 9.801994 11.669134 3.492051 8.899940 48 H 4.856339 7.560052 9.748437 3.492513 7.154008 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910887 3.075542 0.000000 15 C 1.507525 2.900563 3.870909 2.495294 0.000000 16 C 3.166984 3.088382 1.393891 3.838008 4.492074 17 C 3.567043 3.638491 1.394848 3.628273 4.912626 18 C 3.672784 4.411557 5.890145 4.293265 2.217670 19 C 4.447795 4.387818 2.448942 4.861066 5.831812 20 C 4.744614 4.798032 2.438513 4.689406 6.168574 21 C 4.829761 2.528396 3.456391 6.032848 5.414021 22 C 3.915461 4.551062 6.181981 4.770537 2.436318 23 C 5.075499 5.073332 2.792495 5.193692 6.529358 24 C 4.941010 5.523383 7.021054 5.352712 3.585949 25 C 5.612394 3.475148 4.082740 6.531265 6.171751 26 C 6.160047 6.702893 8.326530 6.588476 4.722505 27 C 5.225865 5.710069 7.008859 5.442155 4.126441 28 C 7.353917 7.816520 9.424270 7.674037 5.972483 29 C 6.587248 6.980431 8.277337 6.710032 5.511135 30 C 7.538295 7.938150 9.403707 7.727682 6.302803 31 C 8.919002 9.261777 10.705439 9.041682 7.719909 32 H 1.093370 2.820462 2.635080 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184152 2.624532 34 H 2.746417 1.088995 2.863247 4.224677 3.072350 35 H 2.167545 4.191452 3.541558 1.090542 2.755586 36 H 2.171109 4.245532 2.704402 1.092563 3.447502 37 H 2.163678 4.706014 4.018097 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780692 3.754837 39 H 3.754626 3.880244 2.130405 3.633758 4.938846 40 H 5.160705 5.067992 3.424296 5.641639 6.474512 41 H 5.625670 5.706038 3.422494 5.392156 7.024245 42 H 4.987943 2.864166 3.752777 6.272072 5.569093 43 H 4.950316 5.421679 7.181547 5.813787 3.495957 44 H 6.467529 4.458257 4.880719 7.254566 7.021153 45 H 6.338562 6.920618 8.607336 6.861663 4.845967 46 H 4.582872 5.062879 6.147761 4.727694 3.726421 47 H 8.289244 8.742259 10.415554 8.629905 6.866062 48 H 7.054414 7.379939 8.513128 7.064595 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796696 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512201 4.146596 6.839003 4.231643 4.779688 22 C 6.655551 7.280627 1.367524 8.010971 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900539 7.769766 1.475712 9.254056 9.142606 25 C 4.684390 4.172356 7.311619 5.295858 4.835210 26 C 9.124109 9.134300 2.510020 10.489383 10.501546 27 C 8.073707 7.529185 2.484021 9.380174 8.907309 28 C 10.313391 10.123054 3.780481 11.671358 11.503164 29 C 9.392490 8.694717 3.763646 10.680737 10.061188 30 C 10.434972 9.928165 4.269690 11.759692 11.305399 31 C 11.782705 11.147541 5.704853 13.092408 12.514311 32 H 2.751628 3.851086 4.310075 3.981719 4.821310 33 H 4.138235 4.472326 3.619678 5.461278 5.724293 34 H 2.923687 4.160109 4.698742 4.202659 5.157695 35 H 4.564422 3.834088 4.110040 5.586303 4.990224 36 H 3.375761 3.006451 5.356514 4.162722 3.855259 37 H 4.557367 4.631748 4.321667 5.525819 5.585495 38 H 3.997465 2.872395 4.913055 5.045468 4.186750 39 H 3.350796 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413430 4.633225 7.090517 4.059966 5.146705 43 H 7.572838 8.317696 2.212357 8.917996 9.575036 44 H 5.568864 4.711391 8.037547 6.063863 5.265443 45 H 9.262030 9.535379 2.740326 10.627915 10.875469 46 H 7.296750 6.558379 2.673252 8.561054 7.928147 47 H 11.252754 11.158061 4.654797 12.618376 12.535888 48 H 9.717821 8.765433 4.630817 10.952220 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887819 0.000000 23 C 4.793421 8.844272 0.000000 24 C 7.842940 2.537896 9.783398 0.000000 25 C 2.091282 7.716049 5.337620 8.015690 0.000000 26 C 8.968616 3.031573 11.090637 1.400532 9.218929 27 C 7.911823 3.763488 9.721585 1.400280 7.722763 28 C 9.999063 4.411665 12.189179 2.421699 10.037923 29 C 9.059601 4.946479 10.951931 2.422017 8.678002 30 C 10.040996 5.207937 12.127685 2.794163 9.793593 31 C 11.272990 6.619144 13.399380 4.229348 10.874170 32 H 4.832722 4.221108 4.846574 5.693976 5.970463 33 H 3.238961 3.841556 6.110554 4.617386 3.884532 34 H 2.644533 4.519198 5.146453 5.957294 4.136237 35 H 6.343416 4.880602 5.735322 4.918553 6.513548 36 H 6.019891 5.791774 4.337549 6.413325 6.495712 37 H 6.910558 4.657023 5.955672 5.393438 7.551914 38 H 3.704680 5.656235 5.087382 5.588690 3.184516 39 H 4.595921 7.261571 3.369160 7.389748 4.182950 40 H 4.722144 8.516189 2.161388 9.973696 6.026417 41 H 5.584126 9.420609 2.144251 9.811958 5.309035 42 H 1.080325 6.935568 4.875522 8.213573 3.150641 43 H 7.626836 1.079885 9.814522 2.942677 8.520631 44 H 3.135540 8.553141 5.900939 8.605761 1.080410 45 H 9.184300 2.744569 11.344298 2.162199 9.659382 46 H 7.222038 4.025508 8.807302 2.146580 6.913828 47 H 10.899207 5.074820 13.184702 3.404353 11.000469 48 H 9.326977 5.884772 11.093182 3.404988 8.707440 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757515 4.828274 6.832151 6.066865 6.965471 34 H 7.023454 6.362552 8.230720 7.672639 8.517376 35 H 6.212364 4.762248 7.163724 5.942813 7.048778 36 H 7.669810 6.423029 8.738869 7.661706 8.736507 37 H 6.492496 5.654636 7.606936 6.901263 7.786386 38 H 6.948169 5.177810 7.789836 6.254154 7.489428 39 H 8.782786 6.971155 9.663787 8.044022 9.336553 40 H 11.151009 10.207381 12.381715 11.535201 12.558746 41 H 11.193701 9.449225 12.122561 10.524483 11.819389 42 H 9.270916 8.448466 10.383552 9.653858 10.558182 43 H 2.929468 4.299336 4.257899 5.300037 5.282890 44 H 9.812753 8.162294 10.524467 8.998429 10.153267 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279856 3.311399 0.000000 34 H 9.881681 2.593491 1.778245 0.000000 35 H 8.298123 3.058454 4.283806 4.731121 0.000000 36 H 10.024206 2.492586 4.743929 4.530571 1.775881 37 H 9.105282 2.474358 4.898120 4.856638 1.774419 38 H 8.656438 4.034876 2.572680 3.479114 3.481540 39 H 10.486959 4.307003 4.508512 4.617250 3.520162 40 H 13.918174 4.511764 6.141407 4.678060 6.461817 41 H 12.964743 5.797310 6.571437 6.157506 5.546181 42 H 11.838415 4.756441 3.632056 2.540605 6.742307 43 H 6.622805 5.156436 4.671913 5.293443 5.938705 44 H 11.138671 6.907504 4.774802 5.187903 7.120411 45 H 4.583631 6.828213 6.012161 7.076329 6.644635 46 H 4.597356 5.589825 4.283293 5.827588 3.960680 47 H 2.675805 8.947585 7.746708 9.088732 8.163800 48 H 2.675812 8.059966 6.517632 8.175707 6.188121 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815714 0.000000 39 H 3.152554 4.691474 2.393579 0.000000 40 H 4.970534 6.179383 6.022939 4.948347 0.000000 41 H 4.520238 6.286869 4.733697 2.493945 4.298062 42 H 6.245954 7.042925 4.522055 5.254032 4.318838 43 H 6.830355 5.623636 6.644720 8.319400 9.355939 44 H 7.183435 8.308053 3.708362 4.557546 6.825345 45 H 7.949717 6.655160 7.500104 9.294504 11.201774 46 H 5.631551 5.100202 4.219254 5.944298 9.440566 47 H 9.706794 8.492891 8.836097 10.724624 13.291474 48 H 7.932124 7.348976 6.309561 8.009286 11.863967 41 42 43 44 45 41 H 0.000000 42 H 6.041864 0.000000 43 H 10.463813 7.606621 0.000000 44 H 5.539624 4.166563 9.360708 0.000000 45 H 11.637217 9.364700 2.295269 10.334935 0.000000 46 H 8.426094 7.827932 4.765969 7.323282 4.294920 47 H 13.175580 11.237093 4.714672 11.497268 2.454834 48 H 10.460048 10.014807 6.315968 8.904658 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288751627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867582762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000558 -0.000003464 -0.000002277 2 9 0.000000364 -0.000002245 -0.000000354 3 9 -0.000000350 0.000002000 0.000000455 4 8 -0.000000253 0.000001562 0.000000661 5 7 0.000000382 -0.000000873 0.000003349 6 7 0.000000005 -0.000000410 -0.000001618 7 7 -0.000000081 0.000000538 0.000004191 8 7 0.000000281 -0.000000739 0.000005611 9 7 -0.000000340 0.000001923 -0.000000572 10 6 -0.000000047 0.000000168 0.000000163 11 6 -0.000000011 -0.000000327 -0.000001791 12 6 0.000000226 -0.000001363 0.000001481 13 6 -0.000000177 0.000000617 0.000000254 14 6 -0.000000259 0.000001161 -0.000003081 15 6 0.000000251 -0.000001217 -0.000001881 16 6 0.000000109 -0.000000589 -0.000000137 17 6 -0.000000371 0.000002437 0.000000658 18 6 0.000000196 -0.000001558 -0.000001796 19 6 0.000000073 -0.000000161 0.000000041 20 6 -0.000000508 0.000002868 0.000000652 21 6 0.000000373 -0.000001707 0.000004098 22 6 0.000000510 -0.000003252 -0.000002134 23 6 -0.000000261 0.000001573 0.000000425 24 6 0.000000082 -0.000000776 -0.000001556 25 6 -0.000000048 0.000000701 0.000005573 26 6 0.000000319 -0.000001782 -0.000002026 27 6 -0.000000161 0.000000923 -0.000000862 28 6 0.000000147 -0.000001026 -0.000001830 29 6 -0.000000231 0.000001570 -0.000000514 30 6 -0.000000094 0.000000650 -0.000001051 31 6 -0.000000367 0.000001296 -0.000000715 32 1 0.000000195 -0.000001380 -0.000002175 33 1 0.000000282 -0.000001480 0.000001583 34 1 0.000000503 -0.000002538 0.000001097 35 1 -0.000000435 0.000002176 -0.000002731 36 1 -0.000000354 0.000001730 -0.000003030 37 1 -0.000000195 0.000000701 -0.000004439 38 1 -0.000000267 0.000001787 0.000001940 39 1 -0.000000591 0.000003372 0.000000773 40 1 0.000000198 -0.000001171 -0.000000189 41 1 -0.000000715 0.000004217 0.000000928 42 1 0.000000582 -0.000002826 0.000003761 43 1 0.000000705 -0.000004349 -0.000002313 44 1 -0.000000154 0.000001625 0.000006575 45 1 0.000000485 -0.000003064 -0.000002598 46 1 -0.000000297 0.000001629 -0.000000465 47 1 0.000000264 -0.000001829 -0.000002133 48 1 -0.000000519 0.000002902 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006575 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000030 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 100 120 DE= -1.53D-10 DEPred=-8.31D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00171 0.00305 0.00519 0.00543 0.00653 Eigenvalues --- 0.00718 0.00932 0.01211 0.01492 0.01590 Eigenvalues --- 0.01765 0.01875 0.01971 0.02082 0.02101 Eigenvalues --- 0.02150 0.02158 0.02185 0.02200 0.02205 Eigenvalues --- 0.02211 0.02228 0.02232 0.02252 0.02268 Eigenvalues --- 0.02276 0.02281 0.02289 0.02317 0.02468 Eigenvalues --- 0.02513 0.02680 0.03200 0.03933 0.04369 Eigenvalues --- 0.04974 0.05229 0.05343 0.05526 0.05611 Eigenvalues --- 0.05687 0.05964 0.06290 0.06686 0.07026 Eigenvalues --- 0.07891 0.08371 0.08498 0.09327 0.12451 Eigenvalues --- 0.14702 0.15295 0.15356 0.15887 0.15972 Eigenvalues --- 0.15993 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16067 0.16107 0.16148 0.16437 0.17294 Eigenvalues --- 0.17909 0.19007 0.21557 0.21987 0.22147 Eigenvalues --- 0.22823 0.22999 0.23231 0.24001 0.24045 Eigenvalues --- 0.24504 0.24824 0.24881 0.25039 0.25271 Eigenvalues --- 0.25568 0.25852 0.26268 0.26802 0.27523 Eigenvalues --- 0.28681 0.29671 0.30184 0.31918 0.32058 Eigenvalues --- 0.32827 0.33288 0.33901 0.34515 0.34545 Eigenvalues --- 0.34615 0.34665 0.34930 0.35022 0.35305 Eigenvalues --- 0.35436 0.35492 0.35559 0.35602 0.35676 Eigenvalues --- 0.35753 0.35775 0.36047 0.36067 0.36553 Eigenvalues --- 0.37469 0.40634 0.42150 0.42571 0.43033 Eigenvalues --- 0.43160 0.43509 0.44179 0.45694 0.46106 Eigenvalues --- 0.46673 0.46858 0.47577 0.47748 0.47854 Eigenvalues --- 0.48331 0.48726 0.49918 0.50473 0.52101 Eigenvalues --- 0.52540 0.53693 0.55216 0.56347 0.61347 Eigenvalues --- 0.64059 0.66199 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.08349326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71482263D-03 Quartic linear search produced a step of -0.01046. Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 -0.00000 0.00000 -0.00000 2.14467 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 -0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 -0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 0.00000 0.00000 2.09342 A84 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 -0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 -0.00000 0.00000 0.00000 3.12249 D5 -2.84315 0.00000 0.00000 -0.00000 -0.00000 -2.84315 D6 -0.75740 -0.00000 0.00000 -0.00000 -0.00000 -0.75740 D7 1.35579 0.00000 0.00000 -0.00000 -0.00000 1.35579 D8 3.03743 0.00000 -0.00000 0.00000 0.00000 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 -0.00000 0.00000 0.00000 -1.02796 D11 1.05839 0.00000 -0.00000 0.00000 0.00000 1.05839 D12 3.12152 -0.00000 -0.00000 0.00000 0.00000 3.12152 D13 1.97335 0.00000 -0.00000 0.00000 0.00000 1.97335 D14 -2.22349 -0.00000 -0.00000 0.00000 0.00000 -2.22349 D15 -0.16036 -0.00000 -0.00000 0.00000 0.00000 -0.16035 D16 -0.01600 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02901 -0.00000 0.00000 -0.00000 -0.00000 -3.02902 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13409 -0.00000 -0.00000 -0.00000 -0.00000 -3.13409 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92114 0.00000 -0.00000 0.00000 0.00000 -0.92114 D31 1.25054 0.00000 -0.00000 0.00000 0.00000 1.25054 D32 -2.98699 -0.00000 -0.00000 0.00000 0.00000 -2.98699 D33 -2.99195 0.00000 0.00000 0.00000 0.00000 -2.99194 D34 -0.82027 0.00000 0.00000 0.00000 0.00000 -0.82027 D35 1.22539 0.00000 0.00000 0.00000 0.00000 1.22539 D36 1.17489 0.00000 0.00000 0.00000 0.00000 1.17489 D37 -2.93662 0.00000 0.00000 0.00000 0.00000 -2.93662 D38 -0.89097 -0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 0.00000 -0.00000 0.00000 0.00000 1.23017 D40 -0.85398 0.00000 0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 0.00000 0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 -0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 -0.00000 -0.00000 1.20082 D44 -0.90638 -0.00000 -0.00000 -0.00000 -0.00000 -0.90638 D45 -0.88802 -0.00000 0.00000 0.00000 0.00000 -0.88802 D46 -2.97216 -0.00000 0.00000 0.00000 0.00000 -2.97216 D47 1.20383 0.00000 0.00000 0.00000 0.00000 1.20383 D48 -3.07151 -0.00000 -0.00000 -0.00000 -0.00000 -3.07151 D49 0.06364 -0.00000 -0.00000 -0.00000 -0.00000 0.06364 D50 1.14881 -0.00000 -0.00000 -0.00000 -0.00000 1.14881 D51 -1.99922 -0.00000 -0.00000 -0.00000 -0.00000 -1.99922 D52 -0.96988 0.00000 -0.00000 -0.00000 -0.00000 -0.96988 D53 2.16527 -0.00000 -0.00000 -0.00000 -0.00000 2.16527 D54 1.11856 -0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 0.00000 -0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 0.00000 -0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 0.00000 -0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 -0.00000 -0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 -0.00000 -0.00001 -0.00001 1.92999 D64 -1.22226 -0.00000 -0.00000 -0.00000 -0.00000 -1.22226 D65 -2.17097 -0.00000 -0.00000 -0.00001 -0.00001 -2.17098 D66 0.95996 -0.00000 -0.00000 -0.00000 -0.00000 0.95996 D67 -0.10475 -0.00000 -0.00000 -0.00001 -0.00001 -0.10476 D68 3.02618 0.00000 -0.00000 -0.00000 -0.00000 3.02617 D69 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13088 0.00000 -0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 -0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 -0.00000 0.00000 -0.00002 -0.00002 -2.92634 D90 0.21690 -0.00000 0.00000 -0.00002 -0.00002 0.21688 D91 0.22994 -0.00000 0.00000 -0.00002 -0.00002 0.22992 D92 -2.91003 -0.00000 0.00000 -0.00002 -0.00002 -2.91004 D93 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.195083D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701307 2.596194 2 9 0 -3.549693 -0.999821 1.766525 3 9 0 -6.991856 -0.956872 -1.398992 4 8 0 -0.814831 0.236497 -1.265638 5 7 0 -2.119198 2.019125 0.700696 6 7 0 1.555774 -1.052688 0.249863 7 7 0 -1.848941 2.725770 -0.421568 8 7 0 -3.658782 3.572138 0.623527 9 7 0 8.633158 0.990286 -1.670492 10 6 0 -1.514150 -0.222363 -0.134583 11 6 0 -0.878714 -1.580850 0.288815 12 6 0 -1.367189 0.817516 1.004033 13 6 0 -2.998761 -0.433021 -0.467693 14 6 0 -0.818940 -2.561844 -0.886571 15 6 0 0.489501 -1.408395 0.897814 16 6 0 -3.943045 -0.806091 0.487336 17 6 0 -3.470909 -0.247488 -1.767021 18 6 0 2.659025 -0.984265 1.074836 19 6 0 -5.286138 -0.988409 0.208153 20 6 0 -4.810066 -0.419796 -2.100282 21 6 0 -3.203800 2.529747 1.300537 22 6 0 2.417583 -1.300368 2.383235 23 6 0 -5.695394 -0.787353 -1.100660 24 6 0 3.954076 -0.573986 0.498434 25 6 0 -2.799282 3.644589 -0.421948 26 6 0 5.152261 -0.726548 1.207354 27 6 0 3.990512 -0.017056 -0.785812 28 6 0 6.357691 -0.323857 0.655588 29 6 0 5.190546 0.387136 -1.349147 30 6 0 6.379755 0.236108 -0.627256 31 6 0 7.625954 0.652917 -1.204330 32 1 0 -1.530204 -1.997643 1.061668 33 1 0 -0.313038 1.081607 1.107531 34 1 0 -1.735209 0.429369 1.952619 35 1 0 -0.160313 -2.178847 -1.666831 36 1 0 -1.815092 -2.714633 -1.308510 37 1 0 -0.436383 -3.527062 -0.546712 38 1 0 -1.012712 1.183304 -1.366088 39 1 0 -2.758101 0.033333 -2.532450 40 1 0 -5.983043 -1.274872 0.985288 41 1 0 -5.163967 -0.273336 -3.113416 42 1 0 -3.613152 2.120620 2.212758 43 1 0 3.102496 -1.307190 3.218099 44 1 0 -2.866911 4.390564 -1.200559 45 1 0 5.152770 -1.174148 2.194914 46 1 0 3.064229 0.097063 -1.336142 47 1 0 7.280695 -0.446771 1.210503 48 1 0 5.210208 0.820007 -2.342844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599886 4.266376 6.292659 0.000000 5 N 5.073719 3.506614 6.083425 2.957297 0.000000 6 N 2.560114 5.326242 8.705739 3.094917 4.810894 7 N 5.960627 4.643311 6.400530 2.824592 1.353463 8 N 7.159217 4.713932 5.975944 4.773207 2.188179 9 N 9.348040 12.813878 15.748213 9.486654 11.058671 10 C 3.851058 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372484 2.392312 3.829918 12 C 3.663047 2.940652 6.368663 2.407092 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855133 14 C 3.920878 4.115318 6.398703 2.823902 5.019498 15 C 1.745048 4.151707 7.838998 3.014545 4.311851 16 C 5.234238 1.352251 3.588345 3.734385 3.369538 17 C 6.251300 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247148 9.962936 4.362999 5.656125 19 C 6.542569 2.333216 2.343797 4.864673 4.395153 20 C 7.400015 4.108183 2.353820 4.133915 4.586348 21 C 5.942850 3.576959 5.813204 4.189441 1.340487 22 C 1.715562 6.006583 10.146959 5.111236 5.867908 23 C 7.497681 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622069 11.115766 5.148914 6.606799 25 C 7.097811 5.188745 6.301249 4.032983 2.089253 26 C 4.705642 8.724182 12.422788 6.530645 7.789064 27 C 4.968938 8.020907 11.039550 4.835892 6.609409 28 C 6.079628 9.992365 13.521554 7.446488 8.794842 29 C 6.287200 9.382049 12.256418 6.007847 7.765153 30 C 6.759447 10.288423 13.446887 7.222853 8.784919 31 C 8.190484 11.681293 14.707471 8.451274 10.023155 32 H 2.775283 2.360256 6.080107 3.304466 4.075738 33 H 3.334513 3.904171 7.419209 2.568646 2.075251 34 H 3.346030 2.317233 6.386494 3.352830 2.059631 35 H 4.387968 4.966481 6.945138 2.534411 5.202440 36 H 4.787591 3.924954 5.467797 3.116332 5.151491 37 H 3.827557 4.629332 7.092707 3.850253 5.928582 38 H 5.212912 4.584274 6.350717 0.972466 2.488876 39 H 6.458435 4.491683 4.493319 2.328602 3.847701 40 H 6.948984 2.570443 2.608375 5.836207 5.085343 41 H 8.352833 5.191097 2.597624 4.752809 5.391981 42 H 5.822923 3.152825 5.825062 4.845592 2.128035 43 H 2.452447 6.815656 11.105684 6.150799 6.683395 44 H 8.043866 6.190802 6.756450 4.633739 3.130106 45 H 4.439305 8.714744 12.667096 7.041137 8.081534 46 H 4.898187 7.387399 10.111360 3.882206 5.891600 47 H 6.780267 10.858745 14.518106 8.493273 9.731317 48 H 7.108248 9.845534 12.366832 6.148329 8.026282 6 7 8 9 10 6 N 0.000000 7 N 5.130268 0.000000 8 N 6.979989 2.254792 0.000000 9 N 7.612547 10.697949 12.767940 0.000000 10 C 3.203384 2.980928 4.424073 10.334282 0.000000 11 C 2.491426 4.471349 5.864649 10.046160 1.558375 12 C 3.551077 2.430197 3.603350 10.353254 1.548997 13 C 4.652168 3.361870 4.203295 11.780241 1.536037 14 C 3.034519 5.407031 6.926098 10.127898 2.553815 15 C 1.297424 4.929544 6.487619 8.869556 2.546985 16 C 5.509466 4.205403 4.389561 12.885809 2.574306 17 C 5.475739 3.644350 4.509941 12.167574 2.548410 18 C 1.379284 6.027051 7.802511 6.864834 4.411188 19 C 6.842342 5.099607 4.859981 14.184194 3.864219 20 C 6.815252 4.634752 4.967910 13.523806 3.842657 21 C 6.049074 2.199935 1.323606 12.300834 3.533920 22 C 2.314160 6.502302 7.984993 7.766156 4.791662 23 C 7.380634 5.253418 5.111338 14.449641 4.328432 24 C 2.458210 6.738679 8.669580 5.389341 5.515963 25 C 6.440672 1.321884 1.355362 11.802749 4.085029 26 C 3.736023 7.974253 9.821101 4.831787 6.818799 27 C 2.841321 6.461810 8.566228 4.832345 5.546851 28 C 4.873829 8.820958 10.747537 3.509326 7.912051 29 C 4.223919 7.475560 9.609698 3.509791 6.841023 30 C 5.069627 8.599544 10.652032 2.595179 7.922541 31 C 6.470769 9.730523 11.798652 1.159993 9.244024 32 H 3.327947 4.961069 5.978735 10.940126 2.140769 33 H 2.963658 2.720370 4.198929 9.368041 2.164683 34 H 3.990794 3.305019 3.917093 10.997481 2.197734 35 H 2.808364 5.334549 7.110475 9.347115 2.829927 36 H 4.068578 5.512331 6.830480 11.091591 2.771296 37 H 3.275018 6.411621 7.883652 10.194404 3.500352 38 H 3.769361 1.992636 4.082498 9.652602 1.934927 39 H 5.246926 3.540002 4.826445 11.463835 2.713404 40 H 7.577861 5.922430 5.387631 15.027223 4.725769 41 H 7.554731 5.218245 5.569381 13.929804 4.711392 42 H 6.375001 3.227742 2.152822 12.896875 3.924970 43 H 3.356717 7.350420 8.732384 7.730779 5.807818 44 H 7.161903 2.101101 2.150388 12.001430 4.923958 45 H 4.091009 8.430854 10.131137 5.633759 7.126028 46 H 2.472403 5.646750 7.817630 5.650009 4.744189 47 H 5.836496 9.801986 11.669119 3.492051 8.899939 48 H 4.856336 7.560080 9.748465 3.492512 7.154015 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910887 3.075544 0.000000 15 C 1.507525 2.900562 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838010 4.492073 17 C 3.567043 3.638491 1.394848 3.628274 4.912626 18 C 3.672784 4.411556 5.890146 4.293264 2.217670 19 C 4.447795 4.387819 2.448942 4.861067 5.831811 20 C 4.744614 4.798032 2.438513 4.689408 6.168575 21 C 4.829763 2.528396 3.456395 6.032851 5.414020 22 C 3.915461 4.551058 6.181979 4.770538 2.436318 23 C 5.075499 5.073332 2.792495 5.193694 6.529358 24 C 4.941009 5.523384 7.021056 5.352710 3.585949 25 C 5.612396 3.475148 4.082742 6.531266 6.171751 26 C 6.160048 6.702887 8.326530 6.588480 4.722506 27 C 5.225862 5.710080 7.008864 5.442144 4.126440 28 C 7.353918 7.816515 9.424271 7.674039 5.972483 29 C 6.587246 6.980442 8.277341 6.710021 5.511134 30 C 7.538295 7.938153 9.403710 7.727677 6.302803 31 C 8.919001 9.261781 10.705442 9.041676 7.719909 32 H 1.093370 2.820463 2.635080 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184151 2.624531 34 H 2.746418 1.088995 2.863248 4.224678 3.072348 35 H 2.167545 4.191450 3.541558 1.090542 2.755587 36 H 2.171109 4.245533 2.704404 1.092563 3.447502 37 H 2.163678 4.706014 4.018099 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780690 3.754837 39 H 3.754627 3.880244 2.130405 3.633759 4.938847 40 H 5.160705 5.067993 3.424296 5.641641 6.474512 41 H 5.625670 5.706038 3.422494 5.392158 7.024246 42 H 4.987945 2.864166 3.752782 6.272076 5.569092 43 H 4.950316 5.421674 7.181544 5.813789 3.495956 44 H 6.467530 4.458257 4.880721 7.254567 7.021153 45 H 6.338566 6.920606 8.607335 6.861674 4.845970 46 H 4.582868 5.062898 6.147768 4.727675 3.726419 47 H 8.289246 8.742251 10.415554 8.629910 6.866063 48 H 7.054411 7.379955 8.513134 7.064579 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630553 6.796697 0.000000 19 C 1.383865 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512206 4.146600 6.839001 4.231649 4.779692 22 C 6.655549 7.280626 1.367524 8.010969 8.550803 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900539 7.769768 1.475712 9.254057 9.142608 25 C 4.684393 4.172358 7.311619 5.295861 4.835213 26 C 9.124107 9.134301 2.510020 10.489382 10.501548 27 C 8.073711 7.529189 2.484021 9.380178 8.907312 28 C 10.313390 10.123055 3.780481 11.671358 11.503166 29 C 9.392494 8.694721 3.763646 10.680741 10.061192 30 C 10.434974 9.928168 4.269690 11.759694 11.305402 31 C 11.782707 11.147544 5.704853 13.092410 12.514314 32 H 2.751628 3.851085 4.310075 3.981719 4.821309 33 H 4.138235 4.472325 3.619677 5.461279 5.724293 34 H 2.923689 4.160110 4.698740 4.202661 5.157696 35 H 4.564422 3.834088 4.110041 5.586304 4.990225 36 H 3.375764 3.006454 5.356513 4.162725 3.855263 37 H 4.557370 4.631750 4.321664 5.525822 5.585498 38 H 3.997464 2.872394 4.913056 5.045467 4.186749 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413437 4.633230 7.090514 4.059974 5.146711 43 H 7.572834 8.317695 2.212357 8.917992 9.575035 44 H 5.568866 4.711393 8.037548 6.063866 5.265445 45 H 9.262027 9.535380 2.740327 10.627913 10.875470 46 H 7.296756 6.558385 2.673253 8.561059 7.928151 47 H 11.252752 11.158063 4.654798 12.618375 12.535890 48 H 9.717826 8.765438 4.630817 10.952225 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793427 8.844270 0.000000 24 C 7.842940 2.537896 9.783400 0.000000 25 C 2.091282 7.716044 5.337623 8.015693 0.000000 26 C 8.968605 3.031572 11.090638 1.400532 9.218920 27 C 7.911838 3.763489 9.721588 1.400280 7.722781 28 C 9.999056 4.411665 12.189180 2.421699 10.037918 29 C 9.059616 4.946480 10.951934 2.422017 8.678021 30 C 10.041000 5.207938 12.127688 2.794163 9.793601 31 C 11.272995 6.619145 13.399383 4.229348 10.874180 32 H 4.832725 4.221108 4.846574 5.693976 5.970465 33 H 3.238960 3.841552 6.110554 4.617386 3.884532 34 H 2.644533 4.519192 5.146455 5.957293 4.136237 35 H 6.343417 4.880605 5.735323 4.918552 6.513547 36 H 6.019896 5.791775 4.337552 6.413323 6.495716 37 H 6.910561 4.657024 5.955676 5.393432 7.551916 38 H 3.704681 5.656233 5.087382 5.588693 3.184518 39 H 4.595924 7.261572 3.369160 7.389751 4.182952 40 H 4.722150 8.516186 2.161388 9.973696 6.026420 41 H 5.584130 9.420609 2.144251 9.811960 5.309037 42 H 1.080325 6.935560 4.875529 8.213571 3.150641 43 H 7.626827 1.079885 9.814520 2.942679 8.520625 44 H 3.135540 8.553137 5.900942 8.605765 1.080410 45 H 9.184280 2.744567 11.344298 2.162199 9.659365 46 H 7.222064 4.025510 8.807307 2.146580 6.913860 47 H 10.899192 5.074820 13.184702 3.404353 11.000458 48 H 9.327001 5.884774 11.093186 3.404988 8.707470 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149326 8.073744 7.527794 8.391040 33 H 5.757507 4.828287 6.832146 6.066877 6.965475 34 H 7.023446 6.362560 8.230715 7.672647 8.517378 35 H 6.212371 4.762236 7.163728 5.942802 7.048774 36 H 7.669814 6.423019 8.738871 7.661696 8.736504 37 H 6.492500 5.654618 7.606936 6.901244 7.786377 38 H 6.948167 5.177822 7.789836 6.254165 7.489434 39 H 8.782788 6.971160 9.663790 8.044027 9.336557 40 H 11.151007 10.207384 12.381714 11.535205 12.558747 41 H 11.193704 9.449228 12.122564 10.524486 11.819393 42 H 9.270904 8.448479 10.383542 9.653871 10.558184 43 H 2.929467 4.299339 4.257899 5.300040 5.282892 44 H 9.812746 8.162315 10.524463 8.998451 10.153276 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279860 3.311401 0.000000 34 H 9.881684 2.593493 1.778245 0.000000 35 H 8.298118 3.058454 4.283803 4.731121 0.000000 36 H 10.024201 2.492585 4.743929 4.530573 1.775881 37 H 9.105271 2.474359 4.898118 4.856640 1.774419 38 H 8.656445 4.034875 2.572679 3.479114 3.481536 39 H 10.486963 4.307003 4.508511 4.617250 3.520162 40 H 13.918175 4.511763 6.141408 4.678062 6.461817 41 H 12.964746 5.797309 6.571436 6.157507 5.546182 42 H 11.838418 4.756445 3.632055 2.540605 6.742309 43 H 6.622807 5.156436 4.671908 5.293436 5.938708 44 H 11.138682 6.907506 4.774802 5.187903 7.120410 45 H 4.583630 6.828216 6.012146 7.076314 6.644648 46 H 4.597356 5.589822 4.283317 5.827605 3.960657 47 H 2.675805 8.947587 7.746698 9.088723 8.163807 48 H 2.675811 8.059963 6.517651 8.175721 6.188103 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815712 0.000000 39 H 3.152557 4.691475 2.393578 0.000000 40 H 4.970537 6.179387 6.022939 4.948347 0.000000 41 H 4.520241 6.286872 4.733696 2.493945 4.298062 42 H 6.245961 7.042929 4.522056 5.254035 4.318847 43 H 6.830356 5.623637 6.644718 8.319400 9.355935 44 H 7.183439 8.308055 3.708365 4.557547 6.825347 45 H 7.949728 6.655174 7.500099 9.294507 11.201771 46 H 5.631534 5.100173 4.219273 5.944304 9.440571 47 H 9.706800 8.492896 8.836095 10.724627 13.291472 48 H 7.932109 7.348951 6.309577 8.009291 11.863972 41 42 43 44 45 41 H 0.000000 42 H 6.041870 0.000000 43 H 10.463812 7.606610 0.000000 44 H 5.539626 4.166563 9.360702 0.000000 45 H 11.637220 9.364678 2.295263 10.334918 0.000000 46 H 8.426097 7.827956 4.765974 7.323316 4.294920 47 H 13.175583 11.237078 4.714670 11.497258 2.454834 48 H 10.460052 10.014828 6.315972 8.904692 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9286916106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8865747395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3038 1919. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000540 -0.000003471 -0.000002283 2 9 0.000000401 -0.000002265 -0.000000392 3 9 -0.000000281 0.000002004 0.000000486 4 8 -0.000000267 0.000001662 0.000000566 5 7 0.000000283 -0.000000862 0.000003295 6 7 0.000000121 -0.000000371 -0.000001632 7 7 0.000000095 0.000000669 0.000003921 8 7 0.000000300 -0.000000833 0.000005706 9 7 -0.000000407 0.000001965 -0.000000524 10 6 0.000000044 0.000000202 0.000000146 11 6 0.000000046 -0.000000420 -0.000001706 12 6 0.000000254 -0.000001386 0.000001507 13 6 -0.000000051 0.000000697 0.000000186 14 6 -0.000000271 0.000001148 -0.000003099 15 6 0.000000118 -0.000001231 -0.000001812 16 6 0.000000025 -0.000000588 0.000000152 17 6 -0.000000500 0.000002381 0.000000444 18 6 0.000000209 -0.000001548 -0.000001809 19 6 0.000000001 -0.000000156 0.000000033 20 6 -0.000000451 0.000002860 0.000000709 21 6 0.000000121 -0.000001559 0.000004217 22 6 0.000000532 -0.000003230 -0.000002184 23 6 -0.000000312 0.000001600 0.000000295 24 6 0.000000137 -0.000000804 -0.000001529 25 6 -0.000000001 0.000000484 0.000005667 26 6 0.000000233 -0.000001825 -0.000002039 27 6 -0.000000179 0.000000933 -0.000000808 28 6 0.000000142 -0.000001200 -0.000001612 29 6 -0.000000466 0.000001665 -0.000000626 30 6 -0.000000217 0.000000628 -0.000001003 31 6 0.000000002 0.000001344 -0.000000908 32 1 0.000000190 -0.000001391 -0.000002158 33 1 0.000000327 -0.000001486 0.000001600 34 1 0.000000454 -0.000002563 0.000001110 35 1 -0.000000439 0.000002166 -0.000002717 36 1 -0.000000374 0.000001741 -0.000003039 37 1 -0.000000223 0.000000713 -0.000004421 38 1 -0.000000267 0.000001826 0.000001925 39 1 -0.000000568 0.000003364 0.000000818 40 1 0.000000196 -0.000001160 -0.000000178 41 1 -0.000000711 0.000004202 0.000000960 42 1 0.000000604 -0.000002841 0.000003745 43 1 0.000000716 -0.000004361 -0.000002323 44 1 -0.000000129 0.000001602 0.000006565 45 1 0.000000492 -0.000003112 -0.000002659 46 1 -0.000000275 0.000001696 -0.000000433 47 1 0.000000306 -0.000001873 -0.000002164 48 1 -0.000000501 0.000002983 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000082 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 1.41D-11 DEPred=-2.20D-12 R=-6.42D+00 Trust test=-6.42D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00171 0.00305 0.00519 0.00543 0.00653 Eigenvalues --- 0.00718 0.00932 0.01211 0.01492 0.01590 Eigenvalues --- 0.01765 0.01875 0.01971 0.02082 0.02101 Eigenvalues --- 0.02150 0.02158 0.02185 0.02200 0.02205 Eigenvalues --- 0.02211 0.02228 0.02232 0.02252 0.02268 Eigenvalues --- 0.02276 0.02281 0.02289 0.02317 0.02468 Eigenvalues --- 0.02513 0.02680 0.03200 0.03933 0.04369 Eigenvalues --- 0.04974 0.05229 0.05343 0.05526 0.05611 Eigenvalues --- 0.05687 0.05964 0.06290 0.06686 0.07026 Eigenvalues --- 0.07891 0.08371 0.08498 0.09327 0.12451 Eigenvalues --- 0.14702 0.15295 0.15356 0.15887 0.15972 Eigenvalues --- 0.15993 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16067 0.16107 0.16148 0.16437 0.17294 Eigenvalues --- 0.17909 0.19007 0.21557 0.21987 0.22147 Eigenvalues --- 0.22823 0.22999 0.23231 0.24001 0.24045 Eigenvalues --- 0.24504 0.24824 0.24881 0.25039 0.25271 Eigenvalues --- 0.25568 0.25852 0.26268 0.26802 0.27523 Eigenvalues --- 0.28681 0.29671 0.30184 0.31918 0.32058 Eigenvalues --- 0.32827 0.33288 0.33901 0.34515 0.34545 Eigenvalues --- 0.34615 0.34665 0.34930 0.35022 0.35305 Eigenvalues --- 0.35436 0.35492 0.35559 0.35602 0.35676 Eigenvalues --- 0.35753 0.35775 0.36047 0.36067 0.36553 Eigenvalues --- 0.37469 0.40634 0.42150 0.42571 0.43034 Eigenvalues --- 0.43160 0.43509 0.44179 0.45694 0.46106 Eigenvalues --- 0.46673 0.46858 0.47577 0.47748 0.47854 Eigenvalues --- 0.48331 0.48726 0.49918 0.50473 0.52101 Eigenvalues --- 0.52540 0.53693 0.55216 0.56347 0.61347 Eigenvalues --- 0.64059 0.66199 1.28857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.79680722D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06929 0.93071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 0.00000 1.96071 A17 1.85604 0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 0.00000 -0.00000 2.20546 A48 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12499 0.00000 -0.00000 0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 0.00000 2.07407 A72 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.392125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701311 2.596195 2 9 0 -3.549690 -0.999817 1.766528 3 9 0 -6.991859 -0.956869 -1.398984 4 8 0 -0.814832 0.236490 -1.265642 5 7 0 -2.119192 2.019126 0.700690 6 7 0 1.555773 -1.052689 0.249864 7 7 0 -1.848934 2.725768 -0.421576 8 7 0 -3.658778 3.572137 0.623514 9 7 0 8.633155 0.990299 -1.670486 10 6 0 -1.514149 -0.222366 -0.134585 11 6 0 -0.878715 -1.580853 0.288816 12 6 0 -1.367185 0.817516 1.004029 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818942 -2.561849 -0.886568 15 6 0 0.489500 -1.408398 0.897815 16 6 0 -3.943044 -0.806089 0.487339 17 6 0 -3.470911 -0.247491 -1.767020 18 6 0 2.659024 -0.984267 1.074836 19 6 0 -5.286138 -0.988405 0.208159 20 6 0 -4.810069 -0.419797 -2.100278 21 6 0 -3.203796 2.529747 1.300527 22 6 0 2.417583 -1.300373 2.383235 23 6 0 -5.695396 -0.787351 -1.100654 24 6 0 3.954075 -0.573986 0.498435 25 6 0 -2.799276 3.644586 -0.421960 26 6 0 5.152261 -0.726564 1.207348 27 6 0 3.990508 -0.017037 -0.785803 28 6 0 6.357691 -0.323870 0.655583 29 6 0 5.190542 0.387158 -1.349136 30 6 0 6.379752 0.236114 -0.627252 31 6 0 7.625952 0.652927 -1.204325 32 1 0 -1.530205 -1.997643 1.061670 33 1 0 -0.313034 1.081606 1.107525 34 1 0 -1.735204 0.429373 1.952616 35 1 0 -0.160315 -2.178855 -1.666828 36 1 0 -1.815094 -2.714638 -1.308506 37 1 0 -0.436386 -3.527066 -0.546707 38 1 0 -1.012709 1.183298 -1.366093 39 1 0 -2.758104 0.033327 -2.532451 40 1 0 -5.983042 -1.274866 0.985295 41 1 0 -5.163971 -0.273339 -3.113412 42 1 0 -3.613149 2.120623 2.212749 43 1 0 3.102497 -1.307194 3.218099 44 1 0 -2.866904 4.390559 -1.200572 45 1 0 5.152772 -1.174180 2.194901 46 1 0 3.064224 0.097095 -1.336128 47 1 0 7.280697 -0.446796 1.210492 48 1 0 5.210201 0.820044 -2.342828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599889 4.266376 6.292659 0.000000 5 N 5.073722 3.506615 6.083424 2.957297 0.000000 6 N 2.560114 5.326239 8.705739 3.094917 4.810890 7 N 5.960630 4.643313 6.400532 2.824592 1.353463 8 N 7.159221 4.713931 5.975937 4.773205 2.188179 9 N 9.348039 12.813873 15.748214 9.486652 11.058658 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372484 2.392312 3.829918 12 C 3.663051 2.940652 6.368663 2.407092 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855133 14 C 3.920876 4.115319 6.398705 2.823901 5.019498 15 C 1.745048 4.151706 7.838998 3.014546 4.311850 16 C 5.234237 1.352251 3.588345 3.734385 3.369539 17 C 6.251301 3.613608 3.610504 2.745975 3.613071 18 C 2.534346 6.247145 9.962935 4.362999 5.656121 19 C 6.542568 2.333216 2.343797 4.864673 4.395153 20 C 7.400016 4.108183 2.353820 4.133915 4.586347 21 C 5.942854 3.576957 5.813198 4.189439 1.340487 22 C 1.715562 6.006581 10.146958 5.111238 5.867909 23 C 7.497681 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622066 11.115766 5.148913 6.606792 25 C 7.097814 5.188746 6.301247 4.032982 2.089253 26 C 4.705642 8.724180 12.422788 6.530647 7.789066 27 C 4.968937 8.020900 11.039550 4.835888 6.609391 28 C 6.079628 9.992363 13.521554 7.446489 8.794840 29 C 6.287199 9.382042 12.256418 6.007843 7.765134 30 C 6.759446 10.288418 13.446887 7.222851 8.784909 31 C 8.190484 11.681289 14.707472 8.451272 10.023144 32 H 2.775282 2.360255 6.080106 3.304466 4.075738 33 H 3.334517 3.904171 7.419209 2.568646 2.075250 34 H 3.346032 2.317233 6.386493 3.352831 2.059631 35 H 4.387967 4.966481 6.945140 2.534410 5.202440 36 H 4.787590 3.924955 5.467799 3.116331 5.151491 37 H 3.827554 4.629332 7.092709 3.850253 5.928582 38 H 5.212914 4.584275 6.350719 0.972466 2.488876 39 H 6.458437 4.491683 4.493319 2.328601 3.847700 40 H 6.948983 2.570443 2.608375 5.836208 5.085343 41 H 8.352834 5.191097 2.597624 4.752809 5.391980 42 H 5.822926 3.152822 5.825053 4.845590 2.128035 43 H 2.452447 6.815653 11.105683 6.150801 6.683396 44 H 8.043869 6.190802 6.756449 4.633738 3.130106 45 H 4.439305 8.714744 12.667095 7.041139 8.081543 46 H 4.898186 7.387391 10.111359 3.882199 5.891573 47 H 6.780267 10.858743 14.518106 8.493274 9.731320 48 H 7.108247 9.845527 12.366832 6.148324 8.026257 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.979984 2.254793 0.000000 9 N 7.612547 10.697935 12.767927 0.000000 10 C 3.203383 2.980929 4.424071 10.334279 0.000000 11 C 2.491426 4.471349 5.864647 10.046161 1.558375 12 C 3.551073 2.430197 3.603350 10.353245 1.548997 13 C 4.652167 3.361872 4.203291 11.780239 1.536037 14 C 3.034520 5.407032 6.926096 10.127903 2.553815 15 C 1.297424 4.929543 6.487618 8.869556 2.546985 16 C 5.509465 4.205405 4.389557 12.885806 2.574306 17 C 5.475739 3.644351 4.509934 12.167574 2.548410 18 C 1.379284 6.027048 7.802509 6.864834 4.411187 19 C 6.842341 5.099609 4.859976 14.184192 3.864219 20 C 6.815252 4.634753 4.967902 13.523807 3.842657 21 C 6.049070 2.199935 1.323606 12.300822 3.533918 22 C 2.314160 6.502303 7.984995 7.766155 4.791663 23 C 7.380634 5.253420 5.111331 14.449641 4.328432 24 C 2.458210 6.738673 8.669574 5.389341 5.515961 25 C 6.440668 1.321884 1.355362 11.802735 4.085028 26 C 3.736022 7.974254 9.821106 4.831787 6.818799 27 C 2.841323 6.461790 8.566209 4.832345 5.546846 28 C 4.873828 8.820956 10.747538 3.509326 7.912050 29 C 4.223920 7.475539 9.609678 3.509791 6.841018 30 C 5.069627 8.599533 10.652022 2.595179 7.922538 31 C 6.470769 9.730510 11.798641 1.159993 9.244021 32 H 3.327947 4.961070 5.978734 10.940126 2.140769 33 H 2.963653 2.720369 4.198931 9.368030 2.164683 34 H 3.990790 3.305019 3.917093 10.997471 2.197734 35 H 2.808366 5.334549 7.110473 9.347121 2.829927 36 H 4.068579 5.512332 6.830477 11.091596 2.771296 37 H 3.275021 6.411621 7.883649 10.194412 3.500352 38 H 3.769358 1.992636 4.082496 9.652595 1.934928 39 H 5.246926 3.540002 4.826438 11.463837 2.713404 40 H 7.577860 5.922432 5.387627 15.027221 4.725769 41 H 7.554732 5.218246 5.569372 13.929807 4.711392 42 H 6.374997 3.227743 2.152822 12.896864 3.924968 43 H 3.356717 7.350421 8.732387 7.730777 5.807819 44 H 7.161898 2.101101 2.150388 12.001414 4.923957 45 H 4.091006 8.430862 10.131151 5.633759 7.126029 46 H 2.472407 5.646720 7.817600 5.650009 4.744182 47 H 5.836495 9.801989 11.669126 3.492051 8.899940 48 H 4.856338 7.560052 9.748436 3.492512 7.154009 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838011 4.492073 17 C 3.567043 3.638490 1.394848 3.628276 4.912627 18 C 3.672784 4.411553 5.890145 4.293265 2.217670 19 C 4.447795 4.387819 2.448942 4.861069 5.831811 20 C 4.744615 4.798032 2.438513 4.689410 6.168575 21 C 4.829762 2.528396 3.456391 6.032849 5.414019 22 C 3.915461 4.551058 6.181979 4.770537 2.436318 23 C 5.075500 5.073332 2.792495 5.193696 6.529358 24 C 4.941009 5.523379 7.021054 5.352712 3.585949 25 C 5.612395 3.475148 4.082741 6.531265 6.171751 26 C 6.160047 6.702888 8.326530 6.588477 4.722505 27 C 5.225864 5.710066 7.008861 5.442154 4.126441 28 C 7.353917 7.816514 9.424270 7.674038 5.972483 29 C 6.587247 6.980428 8.277338 6.710031 5.511135 30 C 7.538295 7.938145 9.403708 7.727681 6.302803 31 C 8.919002 9.261772 10.705440 9.041681 7.719909 32 H 1.093369 2.820464 2.635080 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184150 2.624530 34 H 2.746417 1.088995 2.863248 4.224678 3.072347 35 H 2.167545 4.191450 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706014 4.018100 1.092474 2.726291 38 H 3.224470 2.424237 2.713672 3.780690 3.754837 39 H 3.754628 3.880244 2.130405 3.633761 4.938848 40 H 5.160705 5.067993 3.424296 5.641642 6.474510 41 H 5.625671 5.706038 3.422494 5.392160 7.024246 42 H 4.987943 2.864166 3.752777 6.272073 5.569091 43 H 4.950316 5.421675 7.181545 5.813788 3.495957 44 H 6.467529 4.458257 4.880721 7.254566 7.021152 45 H 6.338563 6.920612 8.607335 6.861665 4.845967 46 H 4.582872 5.062877 6.147763 4.727691 3.726421 47 H 8.289245 8.742253 10.415554 8.629906 6.866062 48 H 7.054414 7.379937 8.513130 7.064592 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512202 4.146594 6.838998 4.231644 4.779686 22 C 6.655548 7.280627 1.367524 8.010967 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769768 1.475712 9.254055 9.142609 25 C 4.684393 4.172355 7.311616 5.295861 4.835210 26 C 9.124107 9.134302 2.510020 10.489382 10.501548 27 C 8.073707 7.529188 2.484021 9.380175 8.907312 28 C 10.313389 10.123056 3.780481 11.671357 11.503167 29 C 9.392490 8.694721 3.763646 10.680738 10.061193 30 C 10.434972 9.928168 4.269690 11.759692 11.305402 31 C 11.782704 11.147544 5.704853 13.092408 12.514315 32 H 2.751627 3.851085 4.310075 3.981718 4.821309 33 H 4.138236 4.472325 3.619673 5.461279 5.724293 34 H 2.923689 4.160109 4.698736 4.202660 5.157696 35 H 4.564423 3.834090 4.110042 5.586305 4.990227 36 H 3.375765 3.006456 5.356514 4.162727 3.855265 37 H 4.557370 4.631751 4.321665 5.525823 5.585500 38 H 3.997466 2.872396 4.913054 5.045469 4.186751 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413431 4.633223 7.090512 4.059967 5.146703 43 H 7.572833 8.317696 2.212357 8.917991 9.575035 44 H 5.568866 4.711390 8.037545 6.063866 5.265443 45 H 9.262027 9.535381 2.740327 10.627912 10.875470 46 H 7.296751 6.558384 2.673253 8.561056 7.928151 47 H 11.252752 11.158064 4.654797 12.618374 12.535891 48 H 9.717821 8.765438 4.630817 10.952222 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793421 8.844270 0.000000 24 C 7.842935 2.537896 9.783399 0.000000 25 C 2.091282 7.716045 5.337621 8.015686 0.000000 26 C 8.968609 3.031573 11.090638 1.400532 9.218923 27 C 7.911820 3.763488 9.721587 1.400280 7.722761 28 C 9.999056 4.411665 12.189180 2.421699 10.037918 29 C 9.059598 4.946479 10.951934 2.422017 8.678000 30 C 10.040990 5.207937 12.127687 2.794163 9.793590 31 C 11.272984 6.619144 13.399383 4.229348 10.874167 32 H 4.832724 4.221108 4.846573 5.693976 5.970465 33 H 3.238961 3.841553 6.110554 4.617380 3.884532 34 H 2.644533 4.519192 5.146454 5.957287 4.136237 35 H 6.343414 4.880605 5.735325 4.918554 6.513546 36 H 6.019894 5.791775 4.337555 6.413325 6.495715 37 H 6.910559 4.657022 5.955677 5.393436 7.551915 38 H 3.704679 5.656234 5.087383 5.588690 3.184517 39 H 4.595919 7.261573 3.369160 7.389752 4.182948 40 H 4.722146 8.516184 2.161388 9.973694 6.026420 41 H 5.584123 9.420610 2.144251 9.811962 5.309033 42 H 1.080325 6.935561 4.875521 8.213566 3.150641 43 H 7.626830 1.079885 9.814519 2.942678 8.520626 44 H 3.135540 8.553138 5.900941 8.605759 1.080410 45 H 9.184292 2.744568 11.344297 2.162199 9.659376 46 H 7.222037 4.025508 8.807306 2.146580 6.913829 47 H 10.899198 5.074820 13.184702 3.404353 11.000463 48 H 9.326975 5.884773 11.093186 3.404988 8.707440 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527795 8.391040 33 H 5.757508 4.828269 6.832144 6.066860 6.965465 34 H 7.023446 6.362547 8.230713 7.672634 8.517370 35 H 6.212367 4.762247 7.163727 5.942813 7.048779 36 H 7.669811 6.423028 8.738870 7.661705 8.736507 37 H 6.492495 5.654632 7.606934 6.901258 7.786383 38 H 6.948168 5.177811 7.789835 6.254154 7.489428 39 H 8.782790 6.971160 9.663792 8.044028 9.336558 40 H 11.151006 10.207381 12.381713 11.535201 12.558744 41 H 11.193705 9.449230 12.122565 10.524489 11.819395 42 H 9.270908 8.448462 10.383543 9.653854 10.558175 43 H 2.929468 4.299336 4.257899 5.300037 5.282890 44 H 9.812749 8.162294 10.524463 8.998429 10.153264 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279850 3.311401 0.000000 34 H 9.881675 2.593494 1.778245 0.000000 35 H 8.298123 3.058454 4.283802 4.731120 0.000000 36 H 10.024206 2.492585 4.743928 4.530574 1.775881 37 H 9.105278 2.474359 4.898118 4.856640 1.774419 38 H 8.656438 4.034875 2.572678 3.479113 3.481535 39 H 10.486965 4.307003 4.508511 4.617249 3.520164 40 H 13.918173 4.511762 6.141408 4.678062 6.461819 41 H 12.964749 5.797309 6.571436 6.157506 5.546185 42 H 11.838409 4.756443 3.632057 2.540605 6.742306 43 H 6.622805 5.156436 4.671910 5.293436 5.938708 44 H 11.138668 6.907505 4.774802 5.187903 7.120408 45 H 4.583630 6.828213 6.012154 7.076320 6.644639 46 H 4.597356 5.589825 4.283290 5.827585 3.960677 47 H 2.675805 8.947585 7.746701 9.088724 8.163803 48 H 2.675812 8.059965 6.517628 8.175703 6.188119 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815711 0.000000 39 H 3.152558 4.691477 2.393580 0.000000 40 H 4.970539 6.179388 6.022940 4.948347 0.000000 41 H 4.520244 6.286874 4.733697 2.493945 4.298062 42 H 6.245958 7.042927 4.522054 5.254029 4.318840 43 H 6.830355 5.623636 6.644718 8.319402 9.355933 44 H 7.183438 8.308053 3.708364 4.557544 6.825348 45 H 7.949719 6.655161 7.500103 9.294508 11.201770 46 H 5.631549 5.100196 4.219256 5.944304 9.440567 47 H 9.706796 8.492890 8.836096 10.724629 13.291471 48 H 7.932123 7.348970 6.309562 8.009292 11.863968 41 42 43 44 45 41 H 0.000000 42 H 6.041862 0.000000 43 H 10.463813 7.606613 0.000000 44 H 5.539623 4.166563 9.360704 0.000000 45 H 11.637220 9.364691 2.295268 10.334929 0.000000 46 H 8.426100 7.827931 4.765970 7.323284 4.294920 47 H 13.175584 11.237084 4.714672 11.497263 2.454834 48 H 10.460055 10.014804 6.315969 8.904659 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289899551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868730689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2945 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2406 764. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000549 -0.000003475 -0.000002286 2 9 0.000000404 -0.000002279 -0.000000379 3 9 -0.000000303 0.000002000 0.000000473 4 8 -0.000000277 0.000001716 0.000000601 5 7 0.000000181 -0.000000909 0.000003241 6 7 0.000000035 -0.000000427 -0.000001618 7 7 0.000000011 0.000000597 0.000004053 8 7 0.000000363 -0.000000777 0.000005722 9 7 -0.000000316 0.000001913 -0.000000591 10 6 -0.000000003 0.000000201 0.000000161 11 6 0.000000039 -0.000000431 -0.000001726 12 6 0.000000254 -0.000001346 0.000001513 13 6 -0.000000083 0.000000698 0.000000230 14 6 -0.000000272 0.000001153 -0.000003077 15 6 0.000000161 -0.000001208 -0.000001870 16 6 0.000000076 -0.000000550 0.000000016 17 6 -0.000000442 0.000002384 0.000000532 18 6 0.000000243 -0.000001517 -0.000001791 19 6 0.000000019 -0.000000175 0.000000031 20 6 -0.000000462 0.000002868 0.000000687 21 6 0.000000269 -0.000001637 0.000004258 22 6 0.000000517 -0.000003223 -0.000002155 23 6 -0.000000307 0.000001571 0.000000346 24 6 0.000000104 -0.000000808 -0.000001542 25 6 -0.000000004 0.000000573 0.000005535 26 6 0.000000269 -0.000001715 -0.000001992 27 6 -0.000000170 0.000000855 -0.000000855 28 6 0.000000145 -0.000001031 -0.000001760 29 6 -0.000000269 0.000001541 -0.000000580 30 6 -0.000000092 0.000000615 -0.000001070 31 6 -0.000000323 0.000001349 -0.000000722 32 1 0.000000190 -0.000001396 -0.000002159 33 1 0.000000312 -0.000001484 0.000001612 34 1 0.000000457 -0.000002566 0.000001091 35 1 -0.000000438 0.000002169 -0.000002712 36 1 -0.000000372 0.000001741 -0.000003042 37 1 -0.000000219 0.000000705 -0.000004427 38 1 -0.000000274 0.000001804 0.000001894 39 1 -0.000000571 0.000003386 0.000000809 40 1 0.000000199 -0.000001170 -0.000000187 41 1 -0.000000713 0.000004211 0.000000956 42 1 0.000000588 -0.000002855 0.000003739 43 1 0.000000718 -0.000004358 -0.000002315 44 1 -0.000000132 0.000001626 0.000006561 45 1 0.000000468 -0.000003018 -0.000002594 46 1 -0.000000291 0.000001601 -0.000000469 47 1 0.000000263 -0.000001783 -0.000002124 48 1 -0.000000503 0.000002860 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000074 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 100 122 DE= 2.77D-11 DEPred=-2.39D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00079 0.00304 0.00516 0.00582 0.00653 Eigenvalues --- 0.00855 0.00934 0.01208 0.01516 0.01628 Eigenvalues --- 0.01764 0.01884 0.01973 0.02083 0.02101 Eigenvalues --- 0.02150 0.02161 0.02187 0.02200 0.02205 Eigenvalues --- 0.02213 0.02230 0.02237 0.02255 0.02268 Eigenvalues --- 0.02277 0.02288 0.02300 0.02318 0.02470 Eigenvalues --- 0.02524 0.02684 0.03182 0.03931 0.04470 Eigenvalues --- 0.04980 0.05226 0.05414 0.05533 0.05610 Eigenvalues --- 0.05695 0.05968 0.06365 0.06686 0.07126 Eigenvalues --- 0.07845 0.08427 0.08499 0.09334 0.12451 Eigenvalues --- 0.14704 0.15312 0.15542 0.15901 0.15974 Eigenvalues --- 0.15993 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16068 0.16110 0.16172 0.16443 0.17283 Eigenvalues --- 0.17920 0.19031 0.21950 0.22003 0.22424 Eigenvalues --- 0.22844 0.23008 0.23220 0.24011 0.24077 Eigenvalues --- 0.24500 0.24827 0.24890 0.25075 0.25297 Eigenvalues --- 0.25759 0.25871 0.26293 0.26839 0.27537 Eigenvalues --- 0.28694 0.29682 0.30150 0.31926 0.32136 Eigenvalues --- 0.32799 0.33513 0.34307 0.34518 0.34545 Eigenvalues --- 0.34650 0.34666 0.34993 0.35099 0.35357 Eigenvalues --- 0.35491 0.35548 0.35565 0.35642 0.35686 Eigenvalues --- 0.35760 0.35776 0.36058 0.36074 0.36654 Eigenvalues --- 0.37926 0.40653 0.42164 0.42576 0.43139 Eigenvalues --- 0.43480 0.43581 0.44301 0.45698 0.46124 Eigenvalues --- 0.46698 0.46862 0.47603 0.47748 0.47900 Eigenvalues --- 0.48468 0.48865 0.49932 0.50496 0.52100 Eigenvalues --- 0.52544 0.53689 0.55310 0.56348 0.61342 Eigenvalues --- 0.64319 0.66300 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.36981899D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51862 0.48138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.014503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701308 2.596194 2 9 0 -3.549692 -0.999815 1.766527 3 9 0 -6.991857 -0.956873 -1.398988 4 8 0 -0.814832 0.236495 -1.265641 5 7 0 -2.119195 2.019126 0.700693 6 7 0 1.555774 -1.052688 0.249863 7 7 0 -1.848940 2.725769 -0.421573 8 7 0 -3.658781 3.572138 0.623523 9 7 0 8.633158 0.990291 -1.670488 10 6 0 -1.514149 -0.222363 -0.134585 11 6 0 -0.878714 -1.580851 0.288815 12 6 0 -1.367186 0.817517 1.004030 13 6 0 -2.998762 -0.433020 -0.467693 14 6 0 -0.818942 -2.561846 -0.886570 15 6 0 0.489500 -1.408396 0.897814 16 6 0 -3.943045 -0.806087 0.487337 17 6 0 -3.470910 -0.247492 -1.767021 18 6 0 2.659025 -0.984266 1.074836 19 6 0 -5.286138 -0.988405 0.208156 20 6 0 -4.810067 -0.419799 -2.100281 21 6 0 -3.203797 2.529747 1.300534 22 6 0 2.417582 -1.300370 2.383234 23 6 0 -5.695395 -0.787353 -1.100657 24 6 0 3.954076 -0.573986 0.498434 25 6 0 -2.799282 3.644587 -0.421953 26 6 0 5.152261 -0.726557 1.207351 27 6 0 3.990511 -0.017046 -0.785807 28 6 0 6.357691 -0.323865 0.655586 29 6 0 5.190545 0.387148 -1.349141 30 6 0 6.379754 0.236110 -0.627253 31 6 0 7.625954 0.652921 -1.204326 32 1 0 -1.530205 -1.997642 1.061668 33 1 0 -0.313036 1.081607 1.107526 34 1 0 -1.735205 0.429371 1.952617 35 1 0 -0.160315 -2.178851 -1.666830 36 1 0 -1.815093 -2.714635 -1.308509 37 1 0 -0.436385 -3.527063 -0.546710 38 1 0 -1.012712 1.183302 -1.366092 39 1 0 -2.758102 0.033327 -2.532452 40 1 0 -5.983043 -1.274867 0.985292 41 1 0 -5.163969 -0.273343 -3.113415 42 1 0 -3.613148 2.120622 2.212757 43 1 0 3.102496 -1.307190 3.218099 44 1 0 -2.866911 4.390561 -1.200564 45 1 0 5.152771 -1.174166 2.194907 46 1 0 3.064227 0.097081 -1.336135 47 1 0 7.280697 -0.446786 1.210498 48 1 0 5.210205 0.820027 -2.342835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599888 4.266376 6.292659 0.000000 5 N 5.073719 3.506612 6.083425 2.957297 0.000000 6 N 2.560114 5.326241 8.705739 3.094918 4.810892 7 N 5.960628 4.643308 6.400531 2.824592 1.353463 8 N 7.159217 4.713927 5.975943 4.773207 2.188179 9 N 9.348039 12.813876 15.748214 9.486654 11.058666 10 C 3.851059 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372483 2.392313 3.829917 12 C 3.663048 2.940651 6.368664 2.407092 1.449619 13 C 5.014793 2.369920 4.133588 2.419612 2.855133 14 C 3.920877 4.115320 6.398703 2.823902 5.019498 15 C 1.745048 4.151707 7.838997 3.014546 4.311850 16 C 5.234237 1.352251 3.588345 3.734385 3.369537 17 C 6.251299 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247146 9.962935 4.363000 5.656123 19 C 6.542568 2.333216 2.343797 4.864673 4.395152 20 C 7.400014 4.108183 2.353820 4.133915 4.586350 21 C 5.942850 3.576954 5.813204 4.189441 1.340487 22 C 1.715562 6.006581 10.146958 5.111237 5.867908 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622067 11.115766 5.148914 6.606796 25 C 7.097812 5.188741 6.301248 4.032983 2.089253 26 C 4.705642 8.724180 12.422788 6.530647 7.789066 27 C 4.968937 8.020904 11.039550 4.835891 6.609401 28 C 6.079628 9.992364 13.521554 7.446489 8.794842 29 C 6.287200 9.382046 12.256418 6.007846 7.765144 30 C 6.759447 10.288420 13.446887 7.222853 8.784915 31 C 8.190484 11.681291 14.707472 8.451274 10.023150 32 H 2.775283 2.360256 6.080105 3.304466 4.075737 33 H 3.334515 3.904170 7.419210 2.568645 2.075251 34 H 3.346028 2.317232 6.386495 3.352831 2.059631 35 H 4.387968 4.966482 6.945138 2.534411 5.202440 36 H 4.787591 3.924956 5.467796 3.116332 5.151491 37 H 3.827556 4.629333 7.092706 3.850254 5.928581 38 H 5.212914 4.584274 6.350718 0.972466 2.488877 39 H 6.458435 4.491683 4.493319 2.328602 3.847704 40 H 6.948983 2.570443 2.608375 5.836208 5.085342 41 H 8.352832 5.191097 2.597624 4.752809 5.391983 42 H 5.822921 3.152820 5.825062 4.845592 2.128035 43 H 2.452447 6.815654 11.105682 6.150800 6.683395 44 H 8.043867 6.190798 6.756449 4.633739 3.130106 45 H 4.439305 8.714744 12.667095 7.041139 8.081539 46 H 4.898187 7.387395 10.111360 3.882203 5.891586 47 H 6.780266 10.858744 14.518106 8.493275 9.731320 48 H 7.108247 9.845531 12.366833 6.148327 8.026270 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979987 2.254793 0.000000 9 N 7.612547 10.697945 12.767935 0.000000 10 C 3.203384 2.980928 4.424072 10.334281 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551074 2.430197 3.603350 10.353249 1.548997 13 C 4.652168 3.361870 4.203293 11.780241 1.536037 14 C 3.034520 5.407031 6.926097 10.127901 2.553815 15 C 1.297424 4.929544 6.487618 8.869556 2.546985 16 C 5.509466 4.205402 4.389557 12.885808 2.574307 17 C 5.475739 3.644352 4.509941 12.167575 2.548410 18 C 1.379284 6.027051 7.802510 6.864834 4.411187 19 C 6.842341 5.099606 4.859977 14.184193 3.864219 20 C 6.815252 4.634753 4.967910 13.523808 3.842657 21 C 6.049072 2.199935 1.323606 12.300829 3.533920 22 C 2.314160 6.502303 7.984992 7.766155 4.791662 23 C 7.380634 5.253418 5.111336 14.449642 4.328432 24 C 2.458210 6.738678 8.669577 5.389341 5.515962 25 C 6.440671 1.321884 1.355362 11.802745 4.085028 26 C 3.736022 7.974256 9.821104 4.831787 6.818800 27 C 2.841322 6.461802 8.566219 4.832345 5.546848 28 C 4.873829 8.820960 10.747538 3.509327 7.912051 29 C 4.223920 7.475552 9.609689 3.509791 6.841021 30 C 5.069627 8.599541 10.652028 2.595179 7.922540 31 C 6.470769 9.730520 11.798648 1.159993 9.244023 32 H 3.327947 4.961069 5.978733 10.940126 2.140769 33 H 2.963655 2.720370 4.198930 9.368035 2.164683 34 H 3.990791 3.305019 3.917093 10.997475 2.197734 35 H 2.808365 5.334549 7.110475 9.347119 2.829927 36 H 4.068579 5.512331 6.830479 11.091594 2.771296 37 H 3.275020 6.411621 7.883650 10.194409 3.500352 38 H 3.769360 1.992636 4.082498 9.652601 1.934927 39 H 5.246926 3.540005 4.826446 11.463837 2.713404 40 H 7.577861 5.922429 5.387627 15.027223 4.725769 41 H 7.554731 5.218247 5.569382 13.929807 4.711392 42 H 6.374998 3.227743 2.152822 12.896869 3.924970 43 H 3.356717 7.350421 8.732384 7.730778 5.807818 44 H 7.161902 2.101101 2.150388 12.001427 4.923957 45 H 4.091007 8.430861 10.131144 5.633759 7.126029 46 H 2.472405 5.646737 7.817616 5.650009 4.744186 47 H 5.836495 9.801991 11.669124 3.492051 8.899940 48 H 4.856337 7.560069 9.748452 3.492512 7.154012 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838011 4.492073 17 C 3.567042 3.638492 1.394848 3.628273 4.912626 18 C 3.672784 4.411554 5.890145 4.293265 2.217670 19 C 4.447795 4.387819 2.448942 4.861068 5.831811 20 C 4.744613 4.798033 2.438513 4.689407 6.168574 21 C 4.829762 2.528396 3.456394 6.032850 5.414019 22 C 3.915461 4.551057 6.181979 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193694 6.529358 24 C 4.941010 5.523381 7.021055 5.352711 3.585949 25 C 5.612395 3.475148 4.082741 6.531266 6.171751 26 C 6.160048 6.702887 8.326530 6.588479 4.722505 27 C 5.225864 5.710072 7.008863 5.442150 4.126440 28 C 7.353917 7.816515 9.424271 7.674039 5.972483 29 C 6.587247 6.980434 8.277340 6.710027 5.511134 30 C 7.538295 7.938149 9.403710 7.727679 6.302803 31 C 8.919002 9.261776 10.705442 9.041679 7.719909 32 H 1.093370 2.820463 2.635079 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184150 2.624530 34 H 2.746417 1.088995 2.863249 4.224677 3.072346 35 H 2.167545 4.191450 3.541558 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780690 3.754838 39 H 3.754626 3.880245 2.130405 3.633757 4.938847 40 H 5.160705 5.067993 3.424296 5.641642 6.474511 41 H 5.625669 5.706039 3.422494 5.392156 7.024245 42 H 4.987943 2.864166 3.752781 6.272075 5.569090 43 H 4.950316 5.421673 7.181544 5.813789 3.495956 44 H 6.467530 4.458257 4.880720 7.254566 7.021153 45 H 6.338564 6.920609 8.607335 6.861669 4.845968 46 H 4.582871 5.062887 6.147766 4.727684 3.726420 47 H 8.289245 8.742252 10.415554 8.629908 6.866062 48 H 7.054413 7.379945 8.513133 7.064587 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796697 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512203 4.146601 6.838999 4.231646 4.779693 22 C 6.655548 7.280626 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900538 7.769769 1.475712 9.254056 9.142609 25 C 4.684390 4.172358 7.311619 5.295858 4.835213 26 C 9.124107 9.134302 2.510020 10.489382 10.501548 27 C 8.073709 7.529189 2.484021 9.380177 8.907313 28 C 10.313390 10.123056 3.780481 11.671357 11.503167 29 C 9.392493 8.694722 3.763646 10.680740 10.061193 30 C 10.434973 9.928169 4.269690 11.759694 11.305403 31 C 11.782706 11.147545 5.704853 13.092409 12.514315 32 H 2.751627 3.851084 4.310075 3.981718 4.821307 33 H 4.138235 4.472326 3.619674 5.461279 5.724294 34 H 2.923689 4.160111 4.698736 4.202661 5.157698 35 H 4.564424 3.834088 4.110041 5.586305 4.990225 36 H 3.375765 3.006453 5.356514 4.162726 3.855261 37 H 4.557371 4.631749 4.321665 5.525823 5.585496 38 H 3.997464 2.872395 4.913057 5.045468 4.186750 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413434 4.633231 7.090511 4.059972 5.146712 43 H 7.572833 8.317695 2.212357 8.917991 9.575034 44 H 5.568863 4.711393 8.037548 6.063863 5.265445 45 H 9.262027 9.535380 2.740327 10.627912 10.875470 46 H 7.296754 6.558385 2.673253 8.561058 7.928152 47 H 11.252752 11.158064 4.654798 12.618375 12.535891 48 H 9.717824 8.765439 4.630817 10.952224 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793426 8.844269 0.000000 24 C 7.842937 2.537896 9.783399 0.000000 25 C 2.091282 7.716045 5.337622 8.015691 0.000000 26 C 8.968607 3.031572 11.090637 1.400532 9.218924 27 C 7.911829 3.763488 9.721588 1.400280 7.722773 28 C 9.999056 4.411665 12.189180 2.421699 10.037921 29 C 9.059607 4.946480 10.951935 2.422017 8.678013 30 C 10.040996 5.207937 12.127688 2.794163 9.793598 31 C 11.272990 6.619144 13.399384 4.229348 10.874177 32 H 4.832723 4.221108 4.846572 5.693976 5.970464 33 H 3.238960 3.841552 6.110555 4.617382 3.884532 34 H 2.644533 4.519190 5.146456 5.957288 4.136237 35 H 6.343416 4.880605 5.735323 4.918553 6.513547 36 H 6.019895 5.791775 4.337552 6.413324 6.495715 37 H 6.910560 4.657023 5.955675 5.393434 7.551915 38 H 3.704681 5.656234 5.087383 5.588693 3.184519 39 H 4.595926 7.261572 3.369160 7.389752 4.182954 40 H 4.722147 8.516184 2.161388 9.973695 6.026417 41 H 5.584132 9.420608 2.144251 9.811961 5.309039 42 H 1.080325 6.935557 4.875529 8.213567 3.150641 43 H 7.626826 1.079885 9.814518 2.942678 8.520625 44 H 3.135540 8.553138 5.900940 8.605765 1.080410 45 H 9.184286 2.744567 11.344297 2.162199 9.659372 46 H 7.222050 4.025509 8.807307 2.146580 6.913846 47 H 10.899196 5.074820 13.184703 3.404353 11.000463 48 H 9.326989 5.884773 11.093187 3.404988 8.707458 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149327 8.073744 7.527795 8.391040 33 H 5.757507 4.828277 6.832145 6.066867 6.965469 34 H 7.023445 6.362552 8.230712 7.672639 8.517373 35 H 6.212369 4.762242 7.163728 5.942808 7.048777 36 H 7.669813 6.423024 8.738871 7.661701 8.736506 37 H 6.492497 5.654626 7.606935 6.901252 7.786380 38 H 6.948169 5.177818 7.789838 6.254161 7.489433 39 H 8.782790 6.971161 9.663791 8.044029 9.336559 40 H 11.151006 10.207383 12.381713 11.535204 12.558746 41 H 11.193705 9.449230 12.122565 10.524489 11.819395 42 H 9.270904 8.448469 10.383541 9.653862 10.558179 43 H 2.929468 4.299338 4.257898 5.300039 5.282891 44 H 9.812751 8.162307 10.524467 8.998444 10.153274 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279854 3.311401 0.000000 34 H 9.881678 2.593493 1.778245 0.000000 35 H 8.298121 3.058454 4.283802 4.731120 0.000000 36 H 10.024204 2.492585 4.743928 4.530573 1.775881 37 H 9.105275 2.474359 4.898118 4.856639 1.774419 38 H 8.656444 4.034875 2.572678 3.479114 3.481536 39 H 10.486965 4.307002 4.508512 4.617251 3.520161 40 H 13.918175 4.511762 6.141408 4.678063 6.461819 41 H 12.964749 5.797307 6.571437 6.157508 5.546181 42 H 11.838413 4.756443 3.632055 2.540605 6.742308 43 H 6.622806 5.156436 4.671908 5.293434 5.938708 44 H 11.138680 6.907504 4.774802 5.187903 7.120410 45 H 4.583630 6.828214 6.012150 7.076316 6.644643 46 H 4.597356 5.589824 4.283302 5.827594 3.960668 47 H 2.675805 8.947586 7.746700 9.088722 8.163805 48 H 2.675812 8.059965 6.517638 8.175710 6.188112 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815712 0.000000 39 H 3.152554 4.691473 2.393580 0.000000 40 H 4.970539 6.179388 6.022939 4.948347 0.000000 41 H 4.520239 6.286870 4.733697 2.493945 4.298062 42 H 6.245960 7.042928 4.522056 5.254037 4.318844 43 H 6.830356 5.623637 6.644719 8.319401 9.355933 44 H 7.183438 8.308054 3.708365 4.557549 6.825343 45 H 7.949723 6.655167 7.500103 9.294508 11.201770 46 H 5.631543 5.100186 4.219266 5.944305 9.440570 47 H 9.706798 8.492893 8.836098 10.724629 13.291471 48 H 7.932117 7.348962 6.309572 8.009293 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041872 0.000000 43 H 10.463812 7.606608 0.000000 44 H 5.539627 4.166563 9.360704 0.000000 45 H 11.637220 9.364682 2.295266 10.334927 0.000000 46 H 8.426099 7.827943 4.765972 7.323302 4.294920 47 H 13.175584 11.237079 4.714671 11.497265 2.454834 48 H 10.460055 10.014815 6.315970 8.904679 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288353070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867184270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 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 0.000000565 -0.000003488 -0.000002325 2 9 0.000000382 -0.000002258 -0.000000398 3 9 -0.000000357 0.000002028 0.000000470 4 8 -0.000000295 0.000001630 0.000000604 5 7 0.000000222 -0.000000906 0.000003358 6 7 0.000000003 -0.000000411 -0.000001639 7 7 0.000000009 0.000000592 0.000004143 8 7 0.000000224 -0.000000787 0.000005653 9 7 -0.000000253 0.000001981 -0.000000598 10 6 -0.000000035 0.000000182 0.000000204 11 6 0.000000040 -0.000000386 -0.000001762 12 6 0.000000266 -0.000001336 0.000001491 13 6 -0.000000108 0.000000646 0.000000228 14 6 -0.000000265 0.000001159 -0.000003067 15 6 0.000000177 -0.000001234 -0.000001850 16 6 0.000000120 -0.000000592 -0.000000040 17 6 -0.000000409 0.000002395 0.000000593 18 6 0.000000205 -0.000001511 -0.000001787 19 6 0.000000016 -0.000000156 0.000000020 20 6 -0.000000482 0.000002879 0.000000674 21 6 0.000000377 -0.000001642 0.000004128 22 6 0.000000526 -0.000003264 -0.000002117 23 6 -0.000000254 0.000001565 0.000000398 24 6 0.000000117 -0.000000807 -0.000001547 25 6 0.000000007 0.000000627 0.000005569 26 6 0.000000319 -0.000001824 -0.000002036 27 6 -0.000000161 0.000000958 -0.000000839 28 6 0.000000170 -0.000001041 -0.000001954 29 6 -0.000000133 0.000001647 -0.000000466 30 6 0.000000002 0.000000670 -0.000001090 31 6 -0.000000618 0.000001209 -0.000000615 32 1 0.000000203 -0.000001394 -0.000002166 33 1 0.000000293 -0.000001485 0.000001613 34 1 0.000000469 -0.000002543 0.000001076 35 1 -0.000000439 0.000002164 -0.000002714 36 1 -0.000000365 0.000001740 -0.000003038 37 1 -0.000000212 0.000000696 -0.000004432 38 1 -0.000000272 0.000001797 0.000001911 39 1 -0.000000561 0.000003389 0.000000803 40 1 0.000000202 -0.000001163 -0.000000185 41 1 -0.000000720 0.000004222 0.000000947 42 1 0.000000582 -0.000002844 0.000003727 43 1 0.000000720 -0.000004359 -0.000002316 44 1 -0.000000146 0.000001633 0.000006555 45 1 0.000000475 -0.000003120 -0.000002620 46 1 -0.000000322 0.000001674 -0.000000447 47 1 0.000000248 -0.000001871 -0.000002159 48 1 -0.000000533 0.000002939 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006555 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000071 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -3.82D-11 DEPred=-1.01D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00079 0.00304 0.00516 0.00582 0.00653 Eigenvalues --- 0.00855 0.00934 0.01208 0.01516 0.01628 Eigenvalues --- 0.01764 0.01884 0.01973 0.02083 0.02101 Eigenvalues --- 0.02150 0.02161 0.02187 0.02200 0.02205 Eigenvalues --- 0.02213 0.02230 0.02237 0.02255 0.02268 Eigenvalues --- 0.02277 0.02288 0.02300 0.02318 0.02470 Eigenvalues --- 0.02524 0.02684 0.03182 0.03931 0.04470 Eigenvalues --- 0.04980 0.05226 0.05414 0.05533 0.05610 Eigenvalues --- 0.05695 0.05968 0.06365 0.06686 0.07126 Eigenvalues --- 0.07845 0.08427 0.08499 0.09334 0.12451 Eigenvalues --- 0.14704 0.15312 0.15542 0.15901 0.15974 Eigenvalues --- 0.15993 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16068 0.16110 0.16172 0.16443 0.17283 Eigenvalues --- 0.17920 0.19031 0.21950 0.22003 0.22424 Eigenvalues --- 0.22844 0.23008 0.23220 0.24011 0.24077 Eigenvalues --- 0.24500 0.24827 0.24890 0.25075 0.25297 Eigenvalues --- 0.25759 0.25871 0.26293 0.26839 0.27537 Eigenvalues --- 0.28694 0.29682 0.30150 0.31926 0.32136 Eigenvalues --- 0.32799 0.33513 0.34307 0.34518 0.34545 Eigenvalues --- 0.34650 0.34666 0.34993 0.35099 0.35357 Eigenvalues --- 0.35491 0.35548 0.35565 0.35642 0.35686 Eigenvalues --- 0.35760 0.35776 0.36058 0.36074 0.36654 Eigenvalues --- 0.37926 0.40653 0.42164 0.42576 0.43139 Eigenvalues --- 0.43480 0.43581 0.44301 0.45698 0.46124 Eigenvalues --- 0.46698 0.46862 0.47603 0.47748 0.47900 Eigenvalues --- 0.48468 0.48865 0.49932 0.50496 0.52100 Eigenvalues --- 0.52544 0.53689 0.55310 0.56348 0.61342 Eigenvalues --- 0.64319 0.66300 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.18215701D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51615 0.48385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 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2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 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0.00000 -0.75740 D7 1.35579 -0.00000 0.00000 0.00000 0.00000 1.35580 D8 3.03743 -0.00000 -0.00000 0.00000 -0.00000 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 -0.00000 -0.00000 -0.00000 -0.00000 -1.02796 D11 1.05839 -0.00000 -0.00000 -0.00000 -0.00000 1.05839 D12 3.12152 0.00000 -0.00000 -0.00000 -0.00000 3.12152 D13 1.97335 -0.00000 -0.00000 -0.00000 -0.00000 1.97335 D14 -2.22349 -0.00000 -0.00000 -0.00000 -0.00000 -2.22349 D15 -0.16036 -0.00000 -0.00000 -0.00000 -0.00000 -0.16036 D16 -0.01600 0.00000 -0.00000 0.00000 0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02901 0.00000 0.00000 -0.00000 0.00000 -3.02901 D19 0.11911 0.00000 0.00000 -0.00000 0.00000 0.11911 D20 -0.00637 0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 0.00000 0.00000 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D43 1.20082 -0.00000 -0.00000 -0.00000 -0.00000 1.20082 D44 -0.90637 -0.00000 -0.00000 -0.00000 -0.00000 -0.90638 D45 -0.88802 -0.00000 -0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 0.00000 -0.00000 -0.00000 -0.00000 -2.97217 D47 1.20383 -0.00000 -0.00000 -0.00000 -0.00000 1.20382 D48 -3.07151 -0.00000 -0.00000 -0.00000 -0.00000 -3.07151 D49 0.06364 -0.00000 -0.00000 -0.00000 -0.00000 0.06364 D50 1.14881 0.00000 -0.00000 -0.00000 -0.00000 1.14881 D51 -1.99922 0.00000 -0.00000 -0.00000 -0.00000 -1.99923 D52 -0.96988 -0.00000 -0.00000 -0.00000 -0.00000 -0.96989 D53 2.16527 -0.00000 -0.00000 -0.00000 -0.00000 2.16526 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 0.00000 -0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 -0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 -0.00000 0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 -0.00000 0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 -0.00000 -0.00000 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-0.00164 D79 0.00288 0.00000 -0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 0.00000 0.00000 -0.00000 0.00000 -2.92633 D90 0.21689 0.00000 0.00000 -0.00000 0.00000 0.21689 D91 0.22993 0.00000 0.00000 -0.00000 0.00000 0.22993 D92 -2.91003 0.00000 0.00000 -0.00000 0.00000 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 -0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 -0.00000 0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.261357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701313 2.596194 2 9 0 -3.549690 -0.999822 1.766527 3 9 0 -6.991860 -0.956865 -1.398983 4 8 0 -0.814831 0.236489 -1.265642 5 7 0 -2.119191 2.019124 0.700690 6 7 0 1.555773 -1.052691 0.249863 7 7 0 -1.848932 2.725767 -0.421576 8 7 0 -3.658774 3.572139 0.623514 9 7 0 8.633153 0.990302 -1.670486 10 6 0 -1.514149 -0.222367 -0.134585 11 6 0 -0.878715 -1.580855 0.288816 12 6 0 -1.367185 0.817514 1.004029 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818943 -2.561850 -0.886568 15 6 0 0.489500 -1.408400 0.897815 16 6 0 -3.943044 -0.806090 0.487338 17 6 0 -3.470912 -0.247489 -1.767019 18 6 0 2.659024 -0.984268 1.074836 19 6 0 -5.286138 -0.988406 0.208158 20 6 0 -4.810069 -0.419793 -2.100277 21 6 0 -3.203794 2.529748 1.300527 22 6 0 2.417582 -1.300373 2.383235 23 6 0 -5.695397 -0.787348 -1.100654 24 6 0 3.954074 -0.573986 0.498434 25 6 0 -2.799272 3.644586 -0.421959 26 6 0 5.152260 -0.726558 1.207350 27 6 0 3.990508 -0.017042 -0.785805 28 6 0 6.357690 -0.323863 0.655585 29 6 0 5.190541 0.387154 -1.349138 30 6 0 6.379751 0.236116 -0.627252 31 6 0 7.625950 0.652929 -1.204325 32 1 0 -1.530206 -1.997645 1.061670 33 1 0 -0.313034 1.081603 1.107526 34 1 0 -1.735206 0.429371 1.952615 35 1 0 -0.160316 -2.178856 -1.666829 36 1 0 -1.815095 -2.714639 -1.308506 37 1 0 -0.436386 -3.527068 -0.546707 38 1 0 -1.012708 1.183297 -1.366093 39 1 0 -2.758104 0.033331 -2.532450 40 1 0 -5.983042 -1.274868 0.985295 41 1 0 -5.163973 -0.273333 -3.113411 42 1 0 -3.613148 2.120624 2.212748 43 1 0 3.102496 -1.307194 3.218099 44 1 0 -2.866898 4.390560 -1.200572 45 1 0 5.152771 -1.174170 2.194904 46 1 0 3.064224 0.097086 -1.336132 47 1 0 7.280696 -0.446785 1.210496 48 1 0 5.210201 0.820036 -2.342831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599889 4.266376 6.292659 0.000000 5 N 5.073722 3.506618 6.083423 2.957296 0.000000 6 N 2.560114 5.326238 8.705739 3.094916 4.810889 7 N 5.960629 4.643316 6.400532 2.824591 1.353463 8 N 7.159220 4.713937 5.975937 4.773205 2.188179 9 N 9.348039 12.813872 15.748212 9.486650 11.058655 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372485 2.392313 3.829918 12 C 3.663050 2.940653 6.368662 2.407092 1.449619 13 C 5.014794 2.369920 4.133588 2.419612 2.855133 14 C 3.920876 4.115316 6.398707 2.823901 5.019498 15 C 1.745048 4.151704 7.838999 3.014545 4.311850 16 C 5.234237 1.352251 3.588345 3.734385 3.369540 17 C 6.251301 3.613608 3.610504 2.745975 3.613070 18 C 2.534346 6.247144 9.962936 4.362999 5.656120 19 C 6.542568 2.333216 2.343797 4.864673 4.395154 20 C 7.400016 4.108183 2.353820 4.133915 4.586345 21 C 5.942854 3.576962 5.813197 4.189439 1.340487 22 C 1.715562 6.006579 10.146958 5.111237 5.867907 23 C 7.497681 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622065 11.115766 5.148912 6.606790 25 C 7.097813 5.188750 6.301248 4.032981 2.089253 26 C 4.705642 8.724178 12.422788 6.530645 7.789062 27 C 4.968937 8.020900 11.039549 4.835887 6.609392 28 C 6.079628 9.992361 13.521554 7.446487 8.794836 29 C 6.287199 9.382042 12.256417 6.007842 7.765134 30 C 6.759447 10.288417 13.446886 7.222850 8.784906 31 C 8.190484 11.681287 14.707470 8.451270 10.023140 32 H 2.775282 2.360252 6.080107 3.304466 4.075738 33 H 3.334515 3.904171 7.419208 2.568646 2.075251 34 H 3.346033 2.317234 6.386491 3.352831 2.059631 35 H 4.387968 4.966479 6.945142 2.534410 5.202439 36 H 4.787590 3.924952 5.467801 3.116332 5.151491 37 H 3.827554 4.629329 7.092711 3.850253 5.928581 38 H 5.212914 4.584276 6.350718 0.972466 2.488875 39 H 6.458438 4.491683 4.493319 2.328602 3.847697 40 H 6.948982 2.570443 2.608375 5.836208 5.085344 41 H 8.352835 5.191097 2.597624 4.752809 5.391977 42 H 5.822927 3.152827 5.825052 4.845590 2.128035 43 H 2.452447 6.815652 11.105683 6.150800 6.683394 44 H 8.043868 6.190807 6.756451 4.633737 3.130106 45 H 4.439305 8.714742 12.667095 7.041138 8.081537 46 H 4.898186 7.387391 10.111359 3.882199 5.891575 47 H 6.780267 10.858741 14.518106 8.493272 9.731314 48 H 7.108247 9.845526 12.366831 6.148323 8.026258 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979983 2.254793 0.000000 9 N 7.612547 10.697930 12.767920 0.000000 10 C 3.203382 2.980929 4.424071 10.334278 0.000000 11 C 2.491426 4.471349 5.864648 10.046160 1.558375 12 C 3.551072 2.430197 3.603350 10.353243 1.548997 13 C 4.652167 3.361872 4.203292 11.780238 1.536037 14 C 3.034521 5.407031 6.926097 10.127904 2.553815 15 C 1.297424 4.929542 6.487618 8.869556 2.546985 16 C 5.509464 4.205407 4.389561 12.885805 2.574306 17 C 5.475740 3.644350 4.509933 12.167573 2.548410 18 C 1.379284 6.027045 7.802507 6.864834 4.411186 19 C 6.842340 5.099611 4.859979 14.184190 3.864219 20 C 6.815253 4.634752 4.967901 13.523806 3.842657 21 C 6.049069 2.199935 1.323606 12.300818 3.533919 22 C 2.314160 6.502300 7.984992 7.766155 4.791662 23 C 7.380634 5.253420 5.111332 14.449639 4.328432 24 C 2.458210 6.738669 8.669571 5.389340 5.515960 25 C 6.440666 1.321884 1.355362 11.802728 4.085028 26 C 3.736022 7.974248 9.821099 4.831787 6.818798 27 C 2.841322 6.461789 8.566208 4.832345 5.546845 28 C 4.873829 8.820950 10.747531 3.509326 7.912049 29 C 4.223920 7.475537 9.609676 3.509790 6.841018 30 C 5.069627 8.599528 10.652017 2.595179 7.922537 31 C 6.470769 9.730505 11.798635 1.159993 9.244019 32 H 3.327947 4.961070 5.978735 10.940126 2.140769 33 H 2.963652 2.720369 4.198930 9.368028 2.164683 34 H 3.990791 3.305019 3.917093 10.997471 2.197734 35 H 2.808366 5.334548 7.110473 9.347121 2.829927 36 H 4.068580 5.512332 6.830478 11.091596 2.771296 37 H 3.275021 6.411621 7.883650 10.194413 3.500352 38 H 3.769357 1.992635 4.082495 9.652593 1.934928 39 H 5.246927 3.539999 4.826435 11.463835 2.713404 40 H 7.577859 5.922434 5.387632 15.027219 4.725769 41 H 7.554733 5.218244 5.569370 13.929805 4.711392 42 H 6.374997 3.227743 2.152822 12.896861 3.924969 43 H 3.356717 7.350417 8.732384 7.730777 5.807818 44 H 7.161896 2.101101 2.150388 12.001406 4.923957 45 H 4.091007 8.430855 10.131143 5.633759 7.126028 46 H 2.472406 5.646722 7.817602 5.650009 4.744182 47 H 5.836495 9.801981 11.669117 3.492051 8.899938 48 H 4.856338 7.560051 9.748435 3.492512 7.154008 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166983 3.088383 1.393891 3.838010 4.492072 17 C 3.567045 3.638489 1.394848 3.628278 4.912628 18 C 3.672784 4.411552 5.890145 4.293265 2.217670 19 C 4.447795 4.387818 2.448942 4.861069 5.831811 20 C 4.744616 4.798031 2.438513 4.689412 6.168576 21 C 4.829762 2.528396 3.456391 6.032849 5.414019 22 C 3.915461 4.551057 6.181979 4.770538 2.436318 23 C 5.075500 5.073331 2.792495 5.193697 6.529359 24 C 4.941009 5.523378 7.021054 5.352713 3.585949 25 C 5.612395 3.475148 4.082742 6.531265 6.171750 26 C 6.160048 6.702885 8.326529 6.588479 4.722505 27 C 5.225864 5.710067 7.008860 5.442152 4.126440 28 C 7.353917 7.816511 9.424269 7.674040 5.972483 29 C 6.587247 6.980428 8.277337 6.710030 5.511134 30 C 7.538295 7.938144 9.403707 7.727681 6.302803 31 C 8.919001 9.261770 10.705439 9.041681 7.719909 32 H 1.093370 2.820464 2.635080 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184150 2.624529 34 H 2.746418 1.088995 2.863247 4.224678 3.072347 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780690 3.754837 39 H 3.754629 3.880242 2.130405 3.633763 4.938849 40 H 5.160704 5.067993 3.424296 5.641641 6.474510 41 H 5.625673 5.706036 3.422494 5.392163 7.024248 42 H 4.987944 2.864166 3.752778 6.272074 5.569092 43 H 4.950316 5.421673 7.181544 5.813789 3.495957 44 H 6.467530 4.458257 4.880722 7.254566 7.021151 45 H 6.338564 6.920609 8.607335 6.861669 4.845968 46 H 4.582871 5.062880 6.147763 4.727688 3.726420 47 H 8.289245 8.742249 10.415553 8.629909 6.866062 48 H 7.054413 7.379938 8.513129 7.064590 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796698 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512205 4.146593 6.838997 4.231646 4.779684 22 C 6.655547 7.280627 1.367524 8.010967 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769768 1.475712 9.254055 9.142609 25 C 4.684396 4.172354 7.311613 5.295863 4.835209 26 C 9.124106 9.134302 2.510020 10.489381 10.501548 27 C 8.073707 7.529188 2.484021 9.380174 8.907312 28 C 10.313388 10.123056 3.780481 11.671356 11.503166 29 C 9.392489 8.694720 3.763646 10.680737 10.061192 30 C 10.434971 9.928167 4.269690 11.759691 11.305402 31 C 11.782703 11.147543 5.704853 13.092407 12.514314 32 H 2.751626 3.851086 4.310075 3.981718 4.821310 33 H 4.138235 4.472325 3.619671 5.461279 5.724292 34 H 2.923688 4.160108 4.698736 4.202659 5.157694 35 H 4.564423 3.834092 4.110042 5.586305 4.990229 36 H 3.375764 3.006458 5.356514 4.162727 3.855268 37 H 4.557370 4.631754 4.321666 5.525823 5.585502 38 H 3.997466 2.872395 4.913053 5.045469 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413434 4.633222 7.090511 4.059968 5.146701 43 H 7.572833 8.317696 2.212357 8.917991 9.575035 44 H 5.568869 4.711390 8.037541 6.063869 5.265442 45 H 9.262026 9.535381 2.740327 10.627911 10.875471 46 H 7.296751 6.558383 2.673253 8.561055 7.928151 47 H 11.252750 11.158063 4.654797 12.618373 12.535890 48 H 9.717821 8.765437 4.630817 10.952221 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793420 8.844269 0.000000 24 C 7.842933 2.537896 9.783399 0.000000 25 C 2.091282 7.716042 5.337622 8.015682 0.000000 26 C 8.968604 3.031573 11.090637 1.400532 9.218917 27 C 7.911820 3.763488 9.721587 1.400280 7.722760 28 C 9.999051 4.411665 12.189179 2.421699 10.037911 29 C 9.059597 4.946479 10.951933 2.422017 8.677997 30 C 10.040987 5.207937 12.127687 2.794163 9.793584 31 C 11.272980 6.619144 13.399381 4.229348 10.874160 32 H 4.832725 4.221108 4.846574 5.693976 5.970465 33 H 3.238961 3.841550 6.110554 4.617378 3.884532 34 H 2.644533 4.519192 5.146452 5.957287 4.136237 35 H 6.343415 4.880605 5.735326 4.918555 6.513545 36 H 6.019895 5.791775 4.337556 6.413326 6.495715 37 H 6.910560 4.657024 5.955679 5.393437 7.551915 38 H 3.704679 5.656232 5.087383 5.588688 3.184516 39 H 4.595916 7.261574 3.369160 7.389752 4.182945 40 H 4.722149 8.516183 2.161388 9.973693 6.026424 41 H 5.584120 9.420610 2.144251 9.811962 5.309031 42 H 1.080325 6.935560 4.875520 8.213565 3.150641 43 H 7.626828 1.079885 9.814519 2.942678 8.520623 44 H 3.135540 8.553135 5.900942 8.605754 1.080410 45 H 9.184286 2.744568 11.344297 2.162199 9.659368 46 H 7.222040 4.025509 8.807305 2.146580 6.913831 47 H 10.899192 5.074820 13.184702 3.404353 11.000454 48 H 9.326976 5.884773 11.093185 3.404988 8.707439 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757504 4.828270 6.832141 6.066861 6.965463 34 H 7.023445 6.362549 8.230711 7.672635 8.517370 35 H 6.212370 4.762246 7.163729 5.942811 7.048779 36 H 7.669813 6.423027 8.738872 7.661704 8.736508 37 H 6.492499 5.654630 7.606938 6.901257 7.786384 38 H 6.948165 5.177810 7.789832 6.254153 7.489426 39 H 8.782790 6.971160 9.663791 8.044027 9.336557 40 H 11.151005 10.207381 12.381712 11.535201 12.558744 41 H 11.193705 9.449230 12.122565 10.524488 11.819394 42 H 9.270904 8.448463 10.383539 9.653854 10.558173 43 H 2.929468 4.299337 4.257899 5.300038 5.282890 44 H 9.812741 8.162292 10.524454 8.998425 10.153257 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279848 3.311401 0.000000 34 H 9.881674 2.593494 1.778245 0.000000 35 H 8.298124 3.058454 4.283802 4.731121 0.000000 36 H 10.024206 2.492585 4.743928 4.530573 1.775881 37 H 9.105279 2.474359 4.898117 4.856640 1.774419 38 H 8.656436 4.034876 2.572678 3.479113 3.481535 39 H 10.486963 4.307005 4.508510 4.617248 3.520167 40 H 13.918172 4.511762 6.141407 4.678061 6.461818 41 H 12.964748 5.797311 6.571435 6.157504 5.546188 42 H 11.838406 4.756445 3.632057 2.540605 6.742307 43 H 6.622805 5.156436 4.671907 5.293436 5.938709 44 H 11.138661 6.907506 4.774802 5.187903 7.120408 45 H 4.583630 6.828214 6.012149 7.076318 6.644643 46 H 4.597356 5.589824 4.283294 5.827589 3.960673 47 H 2.675805 8.947586 7.746696 9.088722 8.163806 48 H 2.675811 8.059965 6.517630 8.175705 6.188116 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815711 0.000000 39 H 3.152561 4.691480 2.393578 0.000000 40 H 4.970538 6.179387 6.022940 4.948347 0.000000 41 H 4.520247 6.286878 4.733697 2.493945 4.298062 42 H 6.245959 7.042928 4.522054 5.254027 4.318843 43 H 6.830356 5.623637 6.644717 8.319402 9.355932 44 H 7.183439 8.308054 3.708362 4.557541 6.825352 45 H 7.949723 6.655167 7.500099 9.294508 11.201769 46 H 5.631546 5.100191 4.219257 5.944303 9.440566 47 H 9.706799 8.492894 8.836092 10.724628 13.291470 48 H 7.932121 7.348967 6.309562 8.009291 11.863968 41 42 43 44 45 41 H 0.000000 42 H 6.041859 0.000000 43 H 10.463813 7.606612 0.000000 44 H 5.539621 4.166563 9.360700 0.000000 45 H 11.637221 9.364685 2.295267 10.334920 0.000000 46 H 8.426099 7.827934 4.765971 7.323285 4.294920 47 H 13.175584 11.237079 4.714671 11.497253 2.454834 48 H 10.460054 10.014805 6.315970 8.904657 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290601739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869432913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2574. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2574. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2401 909. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000557 -0.000003450 -0.000002282 2 9 0.000000386 -0.000002242 -0.000000385 3 9 -0.000000322 0.000001977 0.000000462 4 8 -0.000000295 0.000001652 0.000000627 5 7 0.000000267 -0.000000871 0.000003262 6 7 0.000000056 -0.000000401 -0.000001633 7 7 -0.000000052 0.000000532 0.000004103 8 7 0.000000233 -0.000000735 0.000005682 9 7 -0.000000389 0.000001903 -0.000000535 10 6 -0.000000021 0.000000195 0.000000152 11 6 0.000000045 -0.000000411 -0.000001767 12 6 0.000000256 -0.000001308 0.000001528 13 6 -0.000000101 0.000000683 0.000000230 14 6 -0.000000270 0.000001160 -0.000003068 15 6 0.000000165 -0.000001230 -0.000001850 16 6 0.000000069 -0.000000566 -0.000000038 17 6 -0.000000390 0.000002387 0.000000604 18 6 0.000000235 -0.000001527 -0.000001790 19 6 0.000000056 -0.000000147 0.000000053 20 6 -0.000000489 0.000002842 0.000000667 21 6 0.000000372 -0.000001636 0.000004181 22 6 0.000000521 -0.000003238 -0.000002169 23 6 -0.000000287 0.000001591 0.000000372 24 6 0.000000110 -0.000000793 -0.000001534 25 6 0.000000028 0.000000586 0.000005590 26 6 0.000000230 -0.000001764 -0.000002013 27 6 -0.000000184 0.000000879 -0.000000805 28 6 0.000000150 -0.000001110 -0.000001675 29 6 -0.000000393 0.000001600 -0.000000630 30 6 -0.000000194 0.000000590 -0.000001001 31 6 -0.000000051 0.000001407 -0.000000877 32 1 0.000000188 -0.000001377 -0.000002169 33 1 0.000000289 -0.000001475 0.000001615 34 1 0.000000477 -0.000002559 0.000001082 35 1 -0.000000435 0.000002168 -0.000002720 36 1 -0.000000372 0.000001742 -0.000003046 37 1 -0.000000218 0.000000699 -0.000004430 38 1 -0.000000269 0.000001793 0.000001915 39 1 -0.000000578 0.000003361 0.000000786 40 1 0.000000193 -0.000001161 -0.000000189 41 1 -0.000000710 0.000004193 0.000000936 42 1 0.000000589 -0.000002854 0.000003755 43 1 0.000000711 -0.000004367 -0.000002320 44 1 -0.000000150 0.000001619 0.000006561 45 1 0.000000482 -0.000003059 -0.000002621 46 1 -0.000000286 0.000001646 -0.000000458 47 1 0.000000289 -0.000001831 -0.000002142 48 1 -0.000000499 0.000002911 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000031 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 100 124 DE= 8.64D-12 DEPred=-5.26D-12 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00167 0.00305 0.00510 0.00569 0.00634 Eigenvalues --- 0.00713 0.00947 0.01211 0.01497 0.01593 Eigenvalues --- 0.01764 0.01873 0.01970 0.02082 0.02101 Eigenvalues --- 0.02150 0.02158 0.02187 0.02201 0.02205 Eigenvalues --- 0.02211 0.02225 0.02234 0.02252 0.02268 Eigenvalues --- 0.02276 0.02283 0.02289 0.02317 0.02466 Eigenvalues --- 0.02511 0.02684 0.03211 0.03932 0.04386 Eigenvalues --- 0.04979 0.05228 0.05351 0.05528 0.05610 Eigenvalues --- 0.05689 0.05966 0.06325 0.06686 0.07040 Eigenvalues --- 0.07901 0.08391 0.08498 0.09329 0.12452 Eigenvalues --- 0.14708 0.15311 0.15400 0.15893 0.15972 Eigenvalues --- 0.15993 0.16000 0.16003 0.16007 0.16014 Eigenvalues --- 0.16067 0.16108 0.16150 0.16442 0.17311 Eigenvalues --- 0.17926 0.19068 0.21588 0.21990 0.22160 Eigenvalues --- 0.22824 0.23001 0.23233 0.24009 0.24019 Eigenvalues --- 0.24507 0.24825 0.24883 0.25040 0.25279 Eigenvalues --- 0.25623 0.25850 0.26272 0.26812 0.27529 Eigenvalues --- 0.28693 0.29669 0.30144 0.31924 0.32037 Eigenvalues --- 0.32819 0.33400 0.33978 0.34516 0.34545 Eigenvalues --- 0.34618 0.34665 0.34950 0.35017 0.35286 Eigenvalues --- 0.35443 0.35492 0.35557 0.35605 0.35675 Eigenvalues --- 0.35752 0.35775 0.36047 0.36065 0.36533 Eigenvalues --- 0.37557 0.40645 0.42168 0.42569 0.42997 Eigenvalues --- 0.43187 0.43512 0.44165 0.45701 0.46116 Eigenvalues --- 0.46678 0.46858 0.47595 0.47748 0.47871 Eigenvalues --- 0.48387 0.48755 0.49891 0.50458 0.52100 Eigenvalues --- 0.52543 0.53690 0.55277 0.56347 0.61341 Eigenvalues --- 0.64082 0.66100 1.28916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.70306808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86435 0.13565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.240998D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701307 2.596193 2 9 0 -3.549692 -0.999804 1.766529 3 9 0 -6.991857 -0.956880 -1.398986 4 8 0 -0.814833 0.236496 -1.265644 5 7 0 -2.119196 2.019127 0.700692 6 7 0 1.555774 -1.052686 0.249862 7 7 0 -1.848946 2.725769 -0.421576 8 7 0 -3.658783 3.572138 0.623526 9 7 0 8.633161 0.990288 -1.670484 10 6 0 -1.514149 -0.222362 -0.134586 11 6 0 -0.878714 -1.580849 0.288814 12 6 0 -1.367185 0.817520 1.004028 13 6 0 -2.998762 -0.433020 -0.467693 14 6 0 -0.818941 -2.561844 -0.886571 15 6 0 0.489500 -1.408394 0.897813 16 6 0 -3.943045 -0.806083 0.487339 17 6 0 -3.470910 -0.247498 -1.767023 18 6 0 2.659025 -0.984265 1.074836 19 6 0 -5.286138 -0.988403 0.208158 20 6 0 -4.810067 -0.419808 -2.100281 21 6 0 -3.203796 2.529749 1.300536 22 6 0 2.417583 -1.300370 2.383234 23 6 0 -5.695395 -0.787357 -1.100657 24 6 0 3.954076 -0.573986 0.498434 25 6 0 -2.799289 3.644587 -0.421953 26 6 0 5.152262 -0.726567 1.207348 27 6 0 3.990511 -0.017037 -0.785803 28 6 0 6.357693 -0.323875 0.655584 29 6 0 5.190546 0.387156 -1.349136 30 6 0 6.379756 0.236109 -0.627251 31 6 0 7.625957 0.652918 -1.204324 32 1 0 -1.530205 -1.997639 1.061668 33 1 0 -0.313035 1.081612 1.107521 34 1 0 -1.735201 0.429375 1.952615 35 1 0 -0.160314 -2.178849 -1.666831 36 1 0 -1.815093 -2.714633 -1.308509 37 1 0 -0.436384 -3.527061 -0.546710 38 1 0 -1.012714 1.183302 -1.366095 39 1 0 -2.758102 0.033317 -2.532454 40 1 0 -5.983043 -1.274861 0.985296 41 1 0 -5.163969 -0.273357 -3.113417 42 1 0 -3.613142 2.120625 2.212762 43 1 0 3.102496 -1.307192 3.218098 44 1 0 -2.866922 4.390559 -1.200566 45 1 0 5.152772 -1.174183 2.194901 46 1 0 3.064227 0.097098 -1.336128 47 1 0 7.280699 -0.446804 1.210493 48 1 0 5.210207 0.820042 -2.342827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599890 4.266376 6.292658 0.000000 5 N 5.073721 3.506605 6.083428 2.957299 0.000000 6 N 2.560114 5.326242 8.705738 3.094919 4.810893 7 N 5.960632 4.643300 6.400528 2.824592 1.353463 8 N 7.159217 4.713917 5.975947 4.773210 2.188179 9 N 9.348039 12.813876 15.748218 9.486658 11.058669 10 C 3.851059 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372482 2.392313 3.829917 12 C 3.663049 2.940648 6.368666 2.407092 1.449619 13 C 5.014793 2.369920 4.133588 2.419612 2.855133 14 C 3.920877 4.115326 6.398700 2.823901 5.019498 15 C 1.745048 4.151709 7.838996 3.014547 4.311850 16 C 5.234237 1.352251 3.588345 3.734385 3.369534 17 C 6.251298 3.613608 3.610504 2.745975 3.613078 18 C 2.534346 6.247147 9.962935 4.363002 5.656125 19 C 6.542567 2.333216 2.343797 4.864673 4.395151 20 C 7.400012 4.108183 2.353820 4.133915 4.586354 21 C 5.942849 3.576946 5.813210 4.189443 1.340487 22 C 1.715562 6.006582 10.146957 5.111240 5.867910 23 C 7.497678 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622068 11.115767 5.148917 6.606798 25 C 7.097814 5.188731 6.301248 4.032985 2.089253 26 C 4.705641 8.724182 12.422788 6.530651 7.789072 27 C 4.968937 8.020904 11.039552 4.835893 6.609399 28 C 6.079628 9.992365 13.521555 7.446494 8.794848 29 C 6.287199 9.382046 12.256421 6.007849 7.765143 30 C 6.759446 10.288421 13.446890 7.222857 8.784918 31 C 8.190483 11.681292 14.707475 8.451278 10.023154 32 H 2.775282 2.360261 6.080102 3.304466 4.075736 33 H 3.334519 3.904169 7.419211 2.568644 2.075251 34 H 3.346027 2.317231 6.386499 3.352830 2.059631 35 H 4.387968 4.966487 6.945137 2.534410 5.202441 36 H 4.787590 3.924963 5.467793 3.116331 5.151491 37 H 3.827554 4.629340 7.092703 3.850253 5.928581 38 H 5.212916 4.584272 6.350717 0.972466 2.488878 39 H 6.458434 4.491683 4.493319 2.328602 3.847711 40 H 6.948982 2.570443 2.608375 5.836207 5.085339 41 H 8.352830 5.191097 2.597624 4.752809 5.391989 42 H 5.822918 3.152813 5.825073 4.845594 2.128035 43 H 2.452447 6.815655 11.105681 6.150803 6.683398 44 H 8.043870 6.190787 6.756446 4.633740 3.130106 45 H 4.439304 8.714745 12.667093 7.041143 8.081547 46 H 4.898187 7.387395 10.111362 3.882204 5.891580 47 H 6.780266 10.858745 14.518106 8.493279 9.731328 48 H 7.108247 9.845531 12.366837 6.148330 8.026267 6 7 8 9 10 6 N 0.000000 7 N 5.130270 0.000000 8 N 6.979988 2.254793 0.000000 9 N 7.612547 10.697955 12.767941 0.000000 10 C 3.203384 2.980927 4.424073 10.334283 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551074 2.430197 3.603350 10.353250 1.548997 13 C 4.652168 3.361867 4.203294 11.780244 1.536037 14 C 3.034520 5.407031 6.926098 10.127902 2.553815 15 C 1.297424 4.929546 6.487618 8.869557 2.546985 16 C 5.509466 4.205396 4.389553 12.885810 2.574307 17 C 5.475738 3.644353 4.509949 12.167579 2.548410 18 C 1.379284 6.027056 7.802512 6.864834 4.411188 19 C 6.842341 5.099601 4.859974 14.184195 3.864219 20 C 6.815251 4.634754 4.967919 13.523811 3.842657 21 C 6.049071 2.199935 1.323606 12.300831 3.533921 22 C 2.314160 6.502309 7.984994 7.766154 4.791663 23 C 7.380634 5.253415 5.111340 14.449645 4.328432 24 C 2.458210 6.738685 8.669581 5.389340 5.515963 25 C 6.440674 1.321884 1.355362 11.802755 4.085028 26 C 3.736022 7.974267 9.821112 4.831787 6.818802 27 C 2.841323 6.461804 8.566218 4.832345 5.546849 28 C 4.873828 8.820972 10.747547 3.509326 7.912053 29 C 4.223921 7.475555 9.609690 3.509791 6.841022 30 C 5.069628 8.599550 10.652033 2.595179 7.922541 31 C 6.470770 9.730529 11.798654 1.159993 9.244025 32 H 3.327947 4.961068 5.978732 10.940126 2.140769 33 H 2.963655 2.720371 4.198929 9.368034 2.164683 34 H 3.990788 3.305019 3.917092 10.997472 2.197734 35 H 2.808366 5.334549 7.110477 9.347120 2.829927 36 H 4.068579 5.512329 6.830480 11.091595 2.771296 37 H 3.275020 6.411621 7.883651 10.194408 3.500352 38 H 3.769363 1.992637 4.082501 9.652607 1.934927 39 H 5.246925 3.540009 4.826458 11.463841 2.713404 40 H 7.577861 5.922422 5.387621 15.027224 4.725769 41 H 7.554730 5.218250 5.569395 13.929811 4.711392 42 H 6.374996 3.227743 2.152822 12.896868 3.924971 43 H 3.356717 7.350428 8.732386 7.730776 5.807819 44 H 7.161906 2.101101 2.150388 12.001441 4.923956 45 H 4.091006 8.430874 10.131154 5.633759 7.126031 46 H 2.472408 5.646733 7.817610 5.650009 4.744185 47 H 5.836495 9.802005 11.669135 3.492051 8.899942 48 H 4.856339 7.560069 9.748450 3.492512 7.154013 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838014 4.492073 17 C 3.567040 3.638494 1.394848 3.628269 4.912625 18 C 3.672784 4.411554 5.890146 4.293264 2.217670 19 C 4.447796 4.387819 2.448942 4.861069 5.831811 20 C 4.744611 4.798036 2.438513 4.689403 6.168573 21 C 4.829762 2.528396 3.456396 6.032851 5.414018 22 C 3.915461 4.551058 6.181979 4.770537 2.436318 23 C 5.075497 5.073335 2.792495 5.193692 6.529357 24 C 4.941010 5.523381 7.021056 5.352711 3.585949 25 C 5.612395 3.475148 4.082739 6.531266 6.171752 26 C 6.160047 6.702890 8.326531 6.588476 4.722505 27 C 5.225865 5.710069 7.008864 5.442154 4.126441 28 C 7.353917 7.816517 9.424273 7.674036 5.972482 29 C 6.587248 6.980432 8.277342 6.710030 5.511135 30 C 7.538296 7.938149 9.403712 7.727680 6.302803 31 C 8.919002 9.261777 10.705444 9.041679 7.719909 32 H 1.093370 2.820464 2.635078 2.149385 2.110276 33 H 2.842353 1.091645 3.462447 4.184150 2.624531 34 H 2.746416 1.088995 2.863250 4.224677 3.072343 35 H 2.167545 4.191449 3.541558 1.090542 2.755587 36 H 2.171109 4.245533 2.704404 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780690 3.754839 39 H 3.754622 3.880248 2.130405 3.633750 4.938845 40 H 5.160706 5.067992 3.424296 5.641644 6.474511 41 H 5.625666 5.706043 3.422494 5.392150 7.024243 42 H 4.987944 2.864166 3.752786 6.272076 5.569088 43 H 4.950316 5.421675 7.181545 5.813788 3.495957 44 H 6.467529 4.458257 4.880717 7.254566 7.021155 45 H 6.338562 6.920614 8.607336 6.861664 4.845967 46 H 4.582873 5.062880 6.147767 4.727692 3.726422 47 H 8.289244 8.742256 10.415556 8.629904 6.866062 48 H 7.054415 7.379941 8.513135 7.064592 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796697 0.000000 19 C 1.383865 2.783043 7.992294 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512201 4.146609 6.838999 4.231647 4.779703 22 C 6.655548 7.280626 1.367524 8.010967 8.550802 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900539 7.769770 1.475712 9.254057 9.142609 25 C 4.684384 4.172362 7.311623 5.295853 4.835217 26 C 9.124108 9.134303 2.510020 10.489382 10.501548 27 C 8.073710 7.529191 2.484021 9.380178 8.907315 28 C 10.313391 10.123058 3.780481 11.671358 11.503168 29 C 9.392494 8.694725 3.763646 10.680741 10.061196 30 C 10.434975 9.928171 4.269690 11.759695 11.305405 31 C 11.782708 11.147549 5.704853 13.092411 12.514319 32 H 2.751628 3.851080 4.310075 3.981717 4.821304 33 H 4.138235 4.472327 3.619676 5.461279 5.724295 34 H 2.923690 4.160114 4.698733 4.202664 5.157702 35 H 4.564426 3.834084 4.110042 5.586306 4.990221 36 H 3.375768 3.006447 5.356514 4.162728 3.855255 37 H 4.557373 4.631744 4.321664 5.525824 5.585491 38 H 3.997463 2.872396 4.913060 5.045466 4.186751 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413435 4.633240 7.090508 4.059976 5.146724 43 H 7.572834 8.317695 2.212357 8.917991 9.575034 44 H 5.568855 4.711395 8.037554 6.063855 5.265447 45 H 9.262027 9.535380 2.740326 10.627912 10.875469 46 H 7.296755 6.558387 2.673253 8.561059 7.928155 47 H 11.252753 11.158066 4.654797 12.618376 12.535892 48 H 9.717826 8.765443 4.630818 10.952226 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793432 8.844268 0.000000 24 C 7.842938 2.537896 9.783400 0.000000 25 C 2.091282 7.716049 5.337621 8.015698 0.000000 26 C 8.968611 3.031572 11.090638 1.400532 9.218935 27 C 7.911826 3.763488 9.721590 1.400280 7.722775 28 C 9.999061 4.411665 12.189181 2.421699 10.037933 29 C 9.059605 4.946479 10.951937 2.422017 8.678017 30 C 10.040997 5.207937 12.127690 2.794162 9.793607 31 C 11.272993 6.619144 13.399386 4.229348 10.874186 32 H 4.832723 4.221107 4.846570 5.693976 5.970462 33 H 3.238959 3.841556 6.110556 4.617383 3.884532 34 H 2.644533 4.519188 5.146459 5.957286 4.136236 35 H 6.343418 4.880605 5.735322 4.918554 6.513548 36 H 6.019897 5.791774 4.337550 6.413325 6.495714 37 H 6.910560 4.657022 5.955672 5.393434 7.551915 38 H 3.704684 5.656239 5.087382 5.588698 3.184521 39 H 4.595936 7.261572 3.369160 7.389753 4.182963 40 H 4.722144 8.516184 2.161388 9.973695 6.026409 41 H 5.584144 9.420607 2.144251 9.811962 5.309046 42 H 1.080325 6.935554 4.875539 8.213565 3.150641 43 H 7.626827 1.079885 9.814518 2.942677 8.520631 44 H 3.135540 8.553145 5.900937 8.605773 1.080410 45 H 9.184292 2.744568 11.344296 2.162199 9.659386 46 H 7.222043 4.025508 8.807309 2.146580 6.913842 47 H 10.899202 5.074820 13.184703 3.404353 11.000478 48 H 9.326985 5.884773 11.093190 3.404988 8.707458 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149328 8.073743 7.527796 8.391041 33 H 5.757512 4.828272 6.832148 6.066863 6.965469 34 H 7.023445 6.362546 8.230712 7.672634 8.517370 35 H 6.212367 4.762247 7.163726 5.942812 7.048778 36 H 7.669810 6.423028 8.738869 7.661705 8.736507 37 H 6.492492 5.654630 7.606931 6.901256 7.786380 38 H 6.948176 5.177820 7.789845 6.254165 7.489438 39 H 8.782791 6.971163 9.663794 8.044032 9.336562 40 H 11.151007 10.207384 12.381714 11.535205 12.558747 41 H 11.193705 9.449232 12.122566 10.524492 11.819398 42 H 9.270905 8.448464 10.383542 9.653857 10.558177 43 H 2.929468 4.299336 4.257898 5.300037 5.282889 44 H 9.812765 8.162311 10.524482 8.998450 10.153286 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279854 3.311403 0.000000 34 H 9.881675 2.593493 1.778245 0.000000 35 H 8.298122 3.058454 4.283802 4.731119 0.000000 36 H 10.024205 2.492585 4.743928 4.530574 1.775881 37 H 9.105275 2.474359 4.898118 4.856639 1.774419 38 H 8.656449 4.034875 2.572678 3.479114 3.481536 39 H 10.486969 4.306997 4.508514 4.617254 3.520154 40 H 13.918176 4.511763 6.141408 4.678064 6.461821 41 H 12.964753 5.797303 6.571439 6.157513 5.546176 42 H 11.838411 4.756443 3.632054 2.540604 6.742310 43 H 6.622804 5.156436 4.671913 5.293432 5.938708 44 H 11.138693 6.907502 4.774803 5.187902 7.120411 45 H 4.583630 6.828212 6.012158 7.076317 6.644638 46 H 4.597356 5.589826 4.283292 5.827586 3.960678 47 H 2.675805 8.947584 7.746706 9.088723 8.163801 48 H 2.675812 8.059967 6.517631 8.175704 6.188119 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152545 4.691466 2.393583 0.000000 40 H 4.970542 6.179391 6.022937 4.948347 0.000000 41 H 4.520231 6.286862 4.733698 2.493945 4.298062 42 H 6.245963 7.042928 4.522059 5.254048 4.318845 43 H 6.830355 5.623636 6.644724 8.319401 9.355933 44 H 7.183436 8.308054 3.708367 4.557557 6.825334 45 H 7.949718 6.655158 7.500110 9.294508 11.201770 46 H 5.631550 5.100195 4.219264 5.944307 9.440571 47 H 9.706794 8.492886 8.836106 10.724631 13.291472 48 H 7.932123 7.348968 6.309573 8.009297 11.863973 41 42 43 44 45 41 H 0.000000 42 H 6.041886 0.000000 43 H 10.463811 7.606605 0.000000 44 H 5.539633 4.166563 9.360711 0.000000 45 H 11.637219 9.364685 2.295268 10.334943 0.000000 46 H 8.426102 7.827934 4.765970 7.323300 4.294920 47 H 13.175585 11.237082 4.714671 11.497283 2.454834 48 H 10.460060 10.014809 6.315968 8.904683 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9286985242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8865816451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3058 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1612 961. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003524 -0.000002296 2 9 0.000000383 -0.000002287 -0.000000386 3 9 -0.000000388 0.000002040 0.000000457 4 8 -0.000000249 0.000001705 0.000000589 5 7 0.000000235 -0.000000966 0.000003237 6 7 -0.000000002 -0.000000448 -0.000001618 7 7 -0.000000072 0.000000610 0.000004334 8 7 0.000000252 -0.000000665 0.000005593 9 7 -0.000000358 0.000001919 -0.000000572 10 6 -0.000000109 0.000000209 0.000000244 11 6 0.000000007 -0.000000361 -0.000001755 12 6 0.000000229 -0.000001299 0.000001467 13 6 -0.000000143 0.000000641 0.000000272 14 6 -0.000000254 0.000001159 -0.000003046 15 6 0.000000229 -0.000001230 -0.000001910 16 6 0.000000184 -0.000000533 -0.000000116 17 6 -0.000000385 0.000002372 0.000000618 18 6 0.000000221 -0.000001510 -0.000001804 19 6 -0.000000018 -0.000000184 -0.000000003 20 6 -0.000000472 0.000002903 0.000000660 21 6 0.000000488 -0.000001794 0.000004191 22 6 0.000000511 -0.000003225 -0.000002123 23 6 -0.000000232 0.000001529 0.000000452 24 6 0.000000087 -0.000000803 -0.000001583 25 6 0.000000006 0.000000641 0.000005430 26 6 0.000000277 -0.000001753 -0.000002030 27 6 -0.000000184 0.000000851 -0.000000786 28 6 0.000000158 -0.000001038 -0.000001829 29 6 -0.000000234 0.000001594 -0.000000540 30 6 -0.000000129 0.000000591 -0.000001011 31 6 -0.000000258 0.000001377 -0.000000754 32 1 0.000000216 -0.000001424 -0.000002155 33 1 0.000000291 -0.000001515 0.000001611 34 1 0.000000480 -0.000002558 0.000001069 35 1 -0.000000435 0.000002165 -0.000002708 36 1 -0.000000359 0.000001740 -0.000003033 37 1 -0.000000208 0.000000694 -0.000004427 38 1 -0.000000289 0.000001778 0.000001888 39 1 -0.000000561 0.000003421 0.000000816 40 1 0.000000207 -0.000001169 -0.000000186 41 1 -0.000000726 0.000004237 0.000000949 42 1 0.000000547 -0.000002860 0.000003758 43 1 0.000000702 -0.000004340 -0.000002315 44 1 -0.000000147 0.000001657 0.000006563 45 1 0.000000479 -0.000003062 -0.000002606 46 1 -0.000000309 0.000001627 -0.000000463 47 1 0.000000264 -0.000001812 -0.000002149 48 1 -0.000000503 0.000002901 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000043 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 100 125 DE= -1.64D-11 DEPred=-3.24D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00167 0.00305 0.00522 0.00538 0.00670 Eigenvalues --- 0.00741 0.00930 0.01211 0.01495 0.01608 Eigenvalues --- 0.01776 0.01879 0.01971 0.02081 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02200 0.02205 Eigenvalues --- 0.02211 0.02227 0.02239 0.02256 0.02269 Eigenvalues --- 0.02276 0.02285 0.02289 0.02318 0.02469 Eigenvalues --- 0.02517 0.02689 0.03188 0.03933 0.04414 Eigenvalues --- 0.04970 0.05228 0.05365 0.05527 0.05611 Eigenvalues --- 0.05690 0.05965 0.06309 0.06687 0.07011 Eigenvalues --- 0.07852 0.08360 0.08498 0.09333 0.12455 Eigenvalues --- 0.14706 0.15305 0.15327 0.15895 0.15972 Eigenvalues --- 0.15993 0.16000 0.16003 0.16007 0.16013 Eigenvalues --- 0.16069 0.16111 0.16157 0.16436 0.17265 Eigenvalues --- 0.17883 0.19018 0.21804 0.21981 0.22180 Eigenvalues --- 0.22821 0.23001 0.23222 0.23990 0.24059 Eigenvalues --- 0.24504 0.24825 0.24889 0.25054 0.25280 Eigenvalues --- 0.25646 0.25858 0.26287 0.26812 0.27528 Eigenvalues --- 0.28692 0.29664 0.30148 0.31915 0.32059 Eigenvalues --- 0.32837 0.33244 0.33970 0.34516 0.34545 Eigenvalues --- 0.34608 0.34666 0.34937 0.35015 0.35306 Eigenvalues --- 0.35439 0.35492 0.35558 0.35603 0.35675 Eigenvalues --- 0.35753 0.35775 0.36044 0.36067 0.36585 Eigenvalues --- 0.37501 0.40646 0.42152 0.42539 0.42970 Eigenvalues --- 0.43183 0.43512 0.44149 0.45700 0.46102 Eigenvalues --- 0.46682 0.46859 0.47586 0.47748 0.47856 Eigenvalues --- 0.48360 0.48737 0.49935 0.50474 0.52106 Eigenvalues --- 0.52544 0.53695 0.55250 0.56348 0.61339 Eigenvalues --- 0.64087 0.66239 1.28898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.75225448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66623504D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 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0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000023 0.000004 NO Predicted change in Energy=-1.011374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701308 2.596194 2 9 0 -3.549693 -0.999834 1.766522 3 9 0 -6.991858 -0.956863 -1.398993 4 8 0 -0.814830 0.236497 -1.265636 5 7 0 -2.119197 2.019121 0.700698 6 7 0 1.555774 -1.052692 0.249862 7 7 0 -1.848938 2.725767 -0.421565 8 7 0 -3.658776 3.572141 0.623531 9 7 0 8.633155 0.990289 -1.670496 10 6 0 -1.514150 -0.222366 -0.134582 11 6 0 -0.878714 -1.580854 0.288814 12 6 0 -1.367191 0.817511 1.004035 13 6 0 -2.998762 -0.433022 -0.467693 14 6 0 -0.818940 -2.561845 -0.886574 15 6 0 0.489500 -1.408399 0.897813 16 6 0 -3.943045 -0.806096 0.487333 17 6 0 -3.470910 -0.247481 -1.767020 18 6 0 2.659025 -0.984266 1.074836 19 6 0 -5.286139 -0.988411 0.208150 20 6 0 -4.810067 -0.419785 -2.100281 21 6 0 -3.203797 2.529747 1.300540 22 6 0 2.417582 -1.300368 2.383235 23 6 0 -5.695395 -0.787347 -1.100662 24 6 0 3.954075 -0.573987 0.498433 25 6 0 -2.799275 3.644590 -0.421944 26 6 0 5.152258 -0.726529 1.207361 27 6 0 3.990513 -0.017076 -0.785820 28 6 0 6.357688 -0.323837 0.655594 29 6 0 5.190547 0.387117 -1.349156 30 6 0 6.379753 0.236109 -0.627257 31 6 0 7.625952 0.652920 -1.204332 32 1 0 -1.530204 -1.997648 1.061666 33 1 0 -0.313040 1.081601 1.107537 34 1 0 -1.735214 0.429364 1.952619 35 1 0 -0.160314 -2.178846 -1.666833 36 1 0 -1.815091 -2.714635 -1.308512 37 1 0 -0.436380 -3.527063 -0.546717 38 1 0 -1.012711 1.183304 -1.366084 39 1 0 -2.758102 0.033344 -2.532448 40 1 0 -5.983043 -1.274879 0.985284 41 1 0 -5.163969 -0.273319 -3.113414 42 1 0 -3.613151 2.120621 2.212761 43 1 0 3.102494 -1.307187 3.218100 44 1 0 -2.866901 4.390566 -1.200553 45 1 0 5.152767 -1.174114 2.194928 46 1 0 3.064232 0.097029 -1.336156 47 1 0 7.280690 -0.446736 1.210515 48 1 0 5.210209 0.819974 -2.342859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755359 4.676626 0.000000 4 O 4.599884 4.266376 6.292659 0.000000 5 N 5.073716 3.506621 6.083421 2.957295 0.000000 6 N 2.560114 5.326241 8.705741 3.094917 4.810895 7 N 5.960622 4.643317 6.400528 2.824589 1.353463 8 N 7.159214 4.713946 5.975945 4.773207 2.188179 9 N 9.348041 12.813878 15.748211 9.486651 11.058668 10 C 3.851056 2.891727 5.669524 1.406729 2.467396 11 C 2.834488 3.107303 6.372487 2.392312 3.829918 12 C 3.663044 2.940654 6.368660 2.407091 1.449619 13 C 5.014793 2.369920 4.133588 2.419612 2.855132 14 C 3.920879 4.115314 6.398708 2.823902 5.019498 15 C 1.745048 4.151706 7.839000 3.014544 4.311851 16 C 5.234237 1.352251 3.588345 3.734385 3.369540 17 C 6.251300 3.613608 3.610504 2.745975 3.613067 18 C 2.534346 6.247147 9.962937 4.362997 5.656123 19 C 6.542569 2.333216 2.343797 4.864673 4.395154 20 C 7.400017 4.108183 2.353820 4.133915 4.586342 21 C 5.942848 3.576971 5.813203 4.189441 1.340487 22 C 1.715562 6.006581 10.146960 5.111233 5.867904 23 C 7.497682 3.587469 1.341101 4.989528 4.889822 24 C 3.981617 7.622068 11.115767 5.148911 6.606797 25 C 7.097807 5.188755 6.301249 4.032982 2.089253 26 C 4.705642 8.724179 12.422789 6.530641 7.789054 27 C 4.968938 8.020908 11.039549 4.835892 6.609417 28 C 6.079629 9.992363 13.521554 7.446484 8.794832 29 C 6.287201 9.382050 12.256416 6.007846 7.765159 30 C 6.759448 10.288422 13.446886 7.222850 8.784917 31 C 8.190485 11.681293 14.707470 8.451271 10.023153 32 H 2.775283 2.360252 6.080110 3.304466 4.075739 33 H 3.334506 3.904171 7.419207 2.568646 2.075251 34 H 3.346030 2.317234 6.386489 3.352830 2.059631 35 H 4.387970 4.966476 6.945140 2.534410 5.202438 36 H 4.787592 3.924948 5.467802 3.116334 5.151491 37 H 3.827560 4.629328 7.092714 3.850253 5.928582 38 H 5.212909 4.584276 6.350716 0.972466 2.488874 39 H 6.458436 4.491683 4.493319 2.328602 3.847694 40 H 6.948984 2.570443 2.608375 5.836208 5.085345 41 H 8.352835 5.191097 2.597624 4.752810 5.391973 42 H 5.822923 3.152839 5.825060 4.845593 2.128035 43 H 2.452447 6.815654 11.105684 6.150795 6.683390 44 H 8.043861 6.190812 6.756452 4.633738 3.130107 45 H 4.439305 8.714740 12.667098 7.041132 8.081518 46 H 4.898188 7.387403 10.111359 3.882209 5.891617 47 H 6.780267 10.858741 14.518106 8.493267 9.731303 48 H 7.108248 9.845537 12.366829 6.148330 8.026294 6 7 8 9 10 6 N 0.000000 7 N 5.130266 0.000000 8 N 6.979989 2.254792 0.000000 9 N 7.612547 10.697943 12.767932 0.000000 10 C 3.203385 2.980928 4.424075 10.334281 0.000000 11 C 2.491426 4.471349 5.864652 10.046159 1.558375 12 C 3.551079 2.430197 3.603350 10.353255 1.548997 13 C 4.652169 3.361870 4.203299 11.780239 1.536037 14 C 3.034518 5.407030 6.926101 10.127897 2.553815 15 C 1.297424 4.929542 6.487619 8.869556 2.546985 16 C 5.509466 4.205406 4.389570 12.885808 2.574306 17 C 5.475740 3.644345 4.509939 12.167571 2.548410 18 C 1.379284 6.027047 7.802508 6.864834 4.411187 19 C 6.842342 5.099609 4.859989 14.184192 3.864219 20 C 6.815254 4.634747 4.967907 13.523803 3.842657 21 C 6.049075 2.199934 1.323606 12.300830 3.533922 22 C 2.314159 6.502296 7.984987 7.766157 4.791660 23 C 7.380636 5.253416 5.111340 14.449639 4.328432 24 C 2.458209 6.738675 8.669575 5.389341 5.515962 25 C 6.440671 1.321884 1.355362 11.802740 4.085030 26 C 3.736025 7.974239 9.821086 4.831787 6.818796 27 C 2.841319 6.461815 8.566234 4.832345 5.546852 28 C 4.873830 8.820944 10.747521 3.509327 7.912048 29 C 4.223918 7.475563 9.609702 3.509790 6.841024 30 C 5.069627 8.599539 10.652026 2.595179 7.922540 31 C 6.470769 9.730517 11.798645 1.159993 9.244023 32 H 3.327947 4.961070 5.978740 10.940125 2.140770 33 H 2.963660 2.720370 4.198928 9.368042 2.164683 34 H 3.990798 3.305019 3.917093 10.997485 2.197733 35 H 2.808364 5.334546 7.110475 9.347113 2.829926 36 H 4.068578 5.512332 6.830485 11.091589 2.771296 37 H 3.275016 6.411620 7.883655 10.194401 3.500352 38 H 3.769360 1.992633 4.082496 9.652598 1.934928 39 H 5.246928 3.539993 4.826438 11.463832 2.713404 40 H 7.577861 5.922434 5.387642 15.027222 4.725769 41 H 7.554734 5.218238 5.569374 13.929800 4.711392 42 H 6.375004 3.227743 2.152822 12.896874 3.924973 43 H 3.356717 7.350412 8.732377 7.730781 5.807815 44 H 7.161901 2.101102 2.150388 12.001418 4.923959 45 H 4.091012 8.430834 10.131115 5.633759 7.126024 46 H 2.472400 5.646767 7.817647 5.650009 4.744194 47 H 5.836497 9.801968 11.669098 3.492052 8.899935 48 H 4.856334 7.560091 9.748476 3.492512 7.154017 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528209 0.000000 14 C 1.532140 3.910887 3.075544 0.000000 15 C 1.507525 2.900562 3.870910 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838009 4.492073 17 C 3.567046 3.638488 1.394848 3.628279 4.912628 18 C 3.672784 4.411556 5.890145 4.293265 2.217670 19 C 4.447796 4.387818 2.448942 4.861068 5.831812 20 C 4.744617 4.798029 2.438513 4.689414 6.168577 21 C 4.829766 2.528396 3.456397 6.032853 5.414021 22 C 3.915461 4.551055 6.181978 4.770540 2.436318 23 C 5.075501 5.073330 2.792495 5.193698 6.529360 24 C 4.941009 5.523384 7.021055 5.352710 3.585949 25 C 5.612397 3.475149 4.082745 6.531267 6.171750 26 C 6.160050 6.702881 8.326528 6.588486 4.722507 27 C 5.225860 5.710088 7.008864 5.442136 4.126438 28 C 7.353919 7.816510 9.424269 7.674044 5.972484 29 C 6.587244 6.980449 8.277341 6.710014 5.511133 30 C 7.538295 7.938154 9.403709 7.727676 6.302803 31 C 8.919001 9.261781 10.705440 9.041675 7.719909 32 H 1.093370 2.820464 2.635082 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184150 2.624530 34 H 2.746419 1.088995 2.863246 4.224679 3.072351 35 H 2.167545 4.191450 3.541557 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706014 4.018101 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780690 3.754836 39 H 3.754631 3.880241 2.130405 3.633766 4.938850 40 H 5.160704 5.067992 3.424296 5.641640 6.474511 41 H 5.625675 5.706034 3.422494 5.392165 7.024248 42 H 4.987949 2.864167 3.752786 6.272080 5.569095 43 H 4.950316 5.421670 7.181543 5.813791 3.495956 44 H 6.467531 4.458258 4.880724 7.254568 7.021152 45 H 6.338570 6.920595 8.607333 6.861686 4.845972 46 H 4.582864 5.062914 6.147770 4.727659 3.726416 47 H 8.289248 8.742242 10.415551 8.629918 6.866064 48 H 7.054407 7.379966 8.513134 7.064567 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630553 6.796697 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512213 4.146597 6.838999 4.231654 4.779689 22 C 6.655548 7.280626 1.367524 8.010968 8.550804 23 C 2.364912 2.384077 8.635271 1.385967 1.384972 24 C 7.900538 7.769768 1.475712 9.254057 9.142608 25 C 4.684400 4.172355 7.311614 5.295867 4.835209 26 C 9.124106 9.134301 2.510021 10.489382 10.501548 27 C 8.073711 7.529188 2.484021 9.380178 8.907311 28 C 10.313388 10.123054 3.780481 11.671356 11.503165 29 C 9.392494 8.694720 3.763646 10.680740 10.061190 30 C 10.434973 9.928166 4.269691 11.759694 11.305400 31 C 11.782706 11.147542 5.704854 13.092409 12.514312 32 H 2.751628 3.851089 4.310076 3.981720 4.821313 33 H 4.138235 4.472324 3.619675 5.461278 5.724291 34 H 2.923687 4.160106 4.698743 4.202657 5.157691 35 H 4.564420 3.834091 4.110042 5.586303 4.990228 36 H 3.375762 3.006461 5.356514 4.162725 3.855270 37 H 4.557370 4.631756 4.321664 5.525824 5.585505 38 H 3.997465 2.872392 4.913054 5.045468 4.186747 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839256 2.163306 8.902029 3.399864 1.083115 42 H 3.413444 4.633228 7.090514 4.059979 5.146708 43 H 7.572833 8.317695 2.212357 8.917992 9.575034 44 H 5.568873 4.711390 8.037542 6.063873 5.265443 45 H 9.262025 9.535380 2.740328 10.627912 10.875472 46 H 7.296758 6.558385 2.673252 8.561060 7.928150 47 H 11.252749 11.158061 4.654798 12.618373 12.535889 48 H 9.717827 8.765437 4.630817 10.952225 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793427 8.844270 0.000000 24 C 7.842938 2.537897 9.783400 0.000000 25 C 2.091282 7.716037 5.337624 8.015687 0.000000 26 C 8.968594 3.031572 11.090638 1.400532 9.218904 27 C 7.911846 3.763491 9.721587 1.400280 7.722786 28 C 9.999045 4.411665 12.189179 2.421699 10.037902 29 C 9.059622 4.946482 10.951933 2.422017 8.678024 30 C 10.040997 5.207939 12.127687 2.794163 9.793593 31 C 11.272991 6.619146 13.399381 4.229349 10.874171 32 H 4.832730 4.221108 4.846577 5.693976 5.970468 33 H 3.238958 3.841546 6.110552 4.617386 3.884532 34 H 2.644533 4.519194 5.146450 5.957296 4.136237 35 H 6.343417 4.880607 5.735324 4.918552 6.513546 36 H 6.019900 5.791776 4.337557 6.413323 6.495719 37 H 6.910564 4.657026 5.955681 5.393431 7.551917 38 H 3.704680 5.656229 5.087381 5.588691 3.184516 39 H 4.595918 7.261572 3.369160 7.389750 4.182944 40 H 4.722157 8.516185 2.161388 9.973695 6.026428 41 H 5.584124 9.420610 2.144251 9.811961 5.309030 42 H 1.080325 6.935558 4.875529 8.213571 3.150642 43 H 7.626822 1.079885 9.814519 2.942680 8.520616 44 H 3.135540 8.553129 5.900944 8.605757 1.080410 45 H 9.184262 2.744565 11.344299 2.162200 9.659342 46 H 7.222082 4.025512 8.807306 2.146579 6.913877 47 H 10.899176 5.074819 13.184701 3.404353 11.000436 48 H 9.327014 5.884776 11.093185 3.404988 8.707481 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788421 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149324 8.073746 7.527792 8.391040 33 H 5.757498 4.828298 6.832139 6.066887 6.965476 34 H 7.023444 6.362571 8.230713 7.672657 8.517382 35 H 6.212378 4.762227 7.163733 5.942794 7.048774 36 H 7.669820 6.423012 8.738876 7.661689 8.736503 37 H 6.492508 5.654606 7.606942 6.901233 7.786375 38 H 6.948160 5.177825 7.789829 6.254167 7.489431 39 H 8.782788 6.971159 9.663789 8.044025 9.336555 40 H 11.151006 10.207385 12.381713 11.535205 12.558746 41 H 11.193705 9.449227 12.122564 10.524484 11.819391 42 H 9.270895 8.448488 10.383534 9.653879 10.558183 43 H 2.929466 4.299342 4.257899 5.300043 5.282894 44 H 9.812728 8.162318 10.524444 8.998453 10.153266 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392282 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279862 3.311399 0.000000 34 H 9.881688 2.593494 1.778245 0.000000 35 H 8.298117 3.058454 4.283804 4.731121 0.000000 36 H 10.024200 2.492584 4.743929 4.530573 1.775881 37 H 9.105269 2.474360 4.898117 4.856641 1.774419 38 H 8.656441 4.034876 2.572680 3.479113 3.481535 39 H 10.486961 4.307008 4.508510 4.617246 3.520167 40 H 13.918174 4.511763 6.141406 4.678059 6.461816 41 H 12.964744 5.797314 6.571434 6.157501 5.546187 42 H 11.838417 4.756451 3.632054 2.540605 6.742311 43 H 6.622809 5.156436 4.671901 5.293436 5.938711 44 H 11.138671 6.907509 4.774802 5.187903 7.120408 45 H 4.583630 6.828220 6.012131 7.076307 6.644660 46 H 4.597356 5.589818 4.283338 5.827621 3.960638 47 H 2.675806 8.947589 7.746687 9.088718 8.163816 48 H 2.675811 8.059960 6.517666 8.175733 6.188090 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980083 4.815712 0.000000 39 H 3.152566 4.691483 2.393575 0.000000 40 H 4.970535 6.179388 6.022939 4.948347 0.000000 41 H 4.520252 6.286881 4.733693 2.493945 4.298062 42 H 6.245965 7.042934 4.522055 5.254031 4.318854 43 H 6.830357 5.623640 6.644713 8.319400 9.355934 44 H 7.183442 8.308056 3.708363 4.557540 6.825356 45 H 7.949739 6.655190 7.500089 9.294508 11.201770 46 H 5.631520 5.100152 4.219283 5.944303 9.440572 47 H 9.706808 8.492907 8.836085 10.724626 13.291470 48 H 7.932098 7.348934 6.309583 8.009289 11.863973 41 42 43 44 45 41 H 0.000000 42 H 6.041864 0.000000 43 H 10.463812 7.606607 0.000000 44 H 5.539619 4.166564 9.360693 0.000000 45 H 11.637223 9.364663 2.295258 10.334893 0.000000 46 H 8.426096 7.827974 4.765978 7.323332 4.294920 47 H 13.175583 11.237064 4.714669 11.497232 2.454833 48 H 10.460048 10.014841 6.315976 8.904701 4.956934 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287311964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866143388 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3060 377. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000570 -0.000003405 -0.000002248 2 9 0.000000402 -0.000002230 -0.000000422 3 9 -0.000000197 0.000001960 0.000000499 4 8 -0.000000304 0.000001534 0.000000560 5 7 0.000000392 -0.000000842 0.000003563 6 7 0.000000222 -0.000000280 -0.000001749 7 7 0.000000203 0.000000635 0.000003582 8 7 0.000000315 -0.000000990 0.000005767 9 7 -0.000000329 0.000002017 -0.000000514 10 6 0.000000201 0.000000230 -0.000000059 11 6 0.000000084 -0.000000455 -0.000001714 12 6 0.000000288 -0.000001450 0.000001616 13 6 0.000000005 0.000000673 0.000000320 14 6 -0.000000283 0.000001168 -0.000003103 15 6 -0.000000028 -0.000001277 -0.000001712 16 6 -0.000000215 -0.000000672 0.000000200 17 6 -0.000000548 0.000002378 0.000000349 18 6 0.000000242 -0.000001582 -0.000001753 19 6 0.000000180 -0.000000114 0.000000118 20 6 -0.000000501 0.000002828 0.000000703 21 6 -0.000000149 -0.000001254 0.000004101 22 6 0.000000507 -0.000003243 -0.000002255 23 6 -0.000000388 0.000001668 0.000000237 24 6 0.000000145 -0.000000760 -0.000001468 25 6 -0.000000133 0.000000572 0.000005902 26 6 0.000000184 -0.000001903 -0.000002029 27 6 -0.000000121 0.000000988 -0.000000800 28 6 0.000000208 -0.000001232 -0.000001529 29 6 -0.000000563 0.000001729 -0.000000725 30 6 -0.000000269 0.000000664 -0.000000997 31 6 -0.000000078 0.000001234 -0.000000937 32 1 0.000000164 -0.000001334 -0.000002184 33 1 0.000000335 -0.000001450 0.000001597 34 1 0.000000466 -0.000002561 0.000001140 35 1 -0.000000434 0.000002168 -0.000002742 36 1 -0.000000385 0.000001744 -0.000003054 37 1 -0.000000240 0.000000721 -0.000004408 38 1 -0.000000263 0.000001789 0.000001985 39 1 -0.000000553 0.000003333 0.000000776 40 1 0.000000181 -0.000001149 -0.000000195 41 1 -0.000000691 0.000004169 0.000000944 42 1 0.000000705 -0.000002844 0.000003686 43 1 0.000000713 -0.000004391 -0.000002326 44 1 -0.000000103 0.000001533 0.000006569 45 1 0.000000505 -0.000003132 -0.000002701 46 1 -0.000000262 0.000001732 -0.000000436 47 1 0.000000318 -0.000001913 -0.000002174 48 1 -0.000000502 0.000002995 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000577 RMS 0.000000143 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 72 100 126 DE= 3.77D-11 DEPred=-1.01D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00303 0.00349 0.00562 0.00587 0.00666 Eigenvalues --- 0.00865 0.00961 0.01223 0.01503 0.01703 Eigenvalues --- 0.01781 0.01890 0.01967 0.02080 0.02101 Eigenvalues --- 0.02150 0.02159 0.02186 0.02201 0.02206 Eigenvalues --- 0.02212 0.02230 0.02232 0.02253 0.02268 Eigenvalues --- 0.02277 0.02288 0.02311 0.02321 0.02470 Eigenvalues --- 0.02524 0.02687 0.03263 0.03934 0.04641 Eigenvalues --- 0.04979 0.05236 0.05497 0.05580 0.05619 Eigenvalues --- 0.05700 0.05999 0.06309 0.06677 0.06935 Eigenvalues --- 0.07916 0.08390 0.08497 0.09334 0.12414 Eigenvalues --- 0.14714 0.15300 0.15459 0.15909 0.15975 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16068 0.16107 0.16171 0.16429 0.17280 Eigenvalues --- 0.17851 0.18973 0.21992 0.22046 0.22467 Eigenvalues --- 0.22826 0.22970 0.23246 0.24012 0.24079 Eigenvalues --- 0.24532 0.24827 0.24930 0.25116 0.25276 Eigenvalues --- 0.25794 0.25930 0.26291 0.26949 0.27532 Eigenvalues --- 0.28691 0.29662 0.30181 0.31918 0.32154 Eigenvalues --- 0.32806 0.33493 0.34323 0.34518 0.34545 Eigenvalues --- 0.34645 0.34666 0.34998 0.35065 0.35355 Eigenvalues --- 0.35490 0.35546 0.35570 0.35627 0.35678 Eigenvalues --- 0.35753 0.35768 0.36055 0.36070 0.36696 Eigenvalues --- 0.38016 0.40614 0.42122 0.42552 0.43115 Eigenvalues --- 0.43464 0.43648 0.44252 0.45740 0.46119 Eigenvalues --- 0.46694 0.46857 0.47601 0.47751 0.47881 Eigenvalues --- 0.48483 0.48831 0.49928 0.50517 0.52119 Eigenvalues --- 0.52552 0.53687 0.55312 0.56348 0.61332 Eigenvalues --- 0.64203 0.66377 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.29107067D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03445564D-03 Quartic linear search produced a step of -0.82163. 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 3.29766 0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71211 0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 -0.00000 0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 0.00000 2.14467 A28 2.10707 0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 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-0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 0.00000 2.08398 A62 2.13096 0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 0.00000 -0.00000 2.15688 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 -0.00000 0.00000 2.09562 A78 2.08827 -0.00000 -0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 -0.00000 0.00000 2.09504 A81 2.09730 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09342 0.00000 -0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 -0.00000 0.00001 0.00000 -2.84314 D6 -0.75740 0.00000 -0.00000 0.00001 0.00000 -0.75740 D7 1.35579 0.00000 0.00000 0.00000 0.00000 1.35580 D8 3.03744 -0.00000 -0.00000 -0.00000 -0.00001 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 -0.00001 -0.00000 -1.02796 D11 1.05839 0.00000 0.00000 -0.00001 -0.00000 1.05839 D12 3.12152 0.00000 0.00000 -0.00001 -0.00000 3.12152 D13 1.97336 0.00000 -0.00000 -0.00001 -0.00001 1.97334 D14 -2.22348 -0.00000 -0.00000 -0.00001 -0.00001 -2.22350 D15 -0.16035 -0.00000 -0.00000 -0.00001 -0.00001 -0.16036 D16 -0.01600 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 -0.00000 0.00000 0.00000 3.13212 D18 -3.02902 0.00000 0.00000 0.00000 0.00001 -3.02901 D19 0.11910 0.00000 0.00000 0.00000 0.00001 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00000 0.00000 -3.13799 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92114 0.00000 0.00000 -0.00000 0.00000 -0.92113 D31 1.25054 0.00000 0.00000 -0.00000 0.00000 1.25054 D32 -2.98699 0.00000 0.00000 -0.00000 0.00000 -2.98699 D33 -2.99194 0.00000 0.00000 -0.00000 0.00000 -2.99194 D34 -0.82027 -0.00000 0.00000 -0.00000 0.00000 -0.82027 D35 1.22539 0.00000 0.00000 -0.00000 0.00000 1.22539 D36 1.17489 -0.00000 0.00000 0.00000 0.00000 1.17489 D37 -2.93662 -0.00000 0.00000 -0.00000 0.00000 -2.93662 D38 -0.89096 0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 0.00000 0.00000 -0.00000 -0.00000 1.23017 D40 -0.85398 0.00000 0.00000 -0.00000 -0.00000 -0.85398 D41 -2.96117 0.00000 0.00000 -0.00000 0.00000 -2.96117 D42 -2.99822 0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 0.00000 0.00000 -0.00000 0.00000 1.20082 D44 -0.90638 0.00000 0.00000 -0.00000 0.00000 -0.90638 D45 -0.88802 -0.00000 0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97217 -0.00000 0.00000 -0.00000 -0.00000 -2.97217 D47 1.20382 -0.00000 0.00000 -0.00000 -0.00000 1.20382 D48 -3.07151 0.00000 0.00001 -0.00001 -0.00000 -3.07151 D49 0.06364 0.00000 0.00001 -0.00001 -0.00000 0.06364 D50 1.14881 0.00000 0.00001 -0.00001 -0.00000 1.14881 D51 -1.99923 0.00000 0.00001 -0.00001 -0.00000 -1.99923 D52 -0.96989 0.00000 0.00001 -0.00001 -0.00000 -0.96989 D53 2.16526 0.00000 0.00001 -0.00001 -0.00000 2.16526 D54 1.11856 0.00000 0.00000 -0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 -0.00000 0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 -0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00001 1.92999 D64 -1.22226 0.00000 0.00000 0.00000 0.00001 -1.22226 D65 -2.17098 0.00000 0.00001 0.00000 0.00001 -2.17097 D66 0.95995 0.00000 0.00000 0.00000 0.00001 0.95996 D67 -0.10476 0.00000 0.00001 0.00000 0.00001 -0.10476 D68 3.02617 0.00000 0.00000 0.00000 0.00001 3.02618 D69 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D70 3.13088 0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 -0.00000 -0.00000 0.00000 0.00000 -3.13279 D74 0.01624 -0.00000 -0.00000 0.00000 0.00000 0.01624 D75 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 0.00000 3.13450 D84 -0.00675 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 0.00000 -0.00000 0.00000 0.00409 D89 -2.92635 0.00000 0.00003 0.00001 0.00003 -2.92632 D90 0.21687 0.00000 0.00002 0.00001 0.00003 0.21690 D91 0.22991 0.00000 0.00003 0.00001 0.00003 0.22994 D92 -2.91006 0.00000 0.00002 0.00001 0.00003 -2.91003 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.767152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701314 2.596195 2 9 0 -3.549689 -0.999825 1.766527 3 9 0 -6.991861 -0.956859 -1.398981 4 8 0 -0.814831 0.236485 -1.265642 5 7 0 -2.119188 2.019123 0.700687 6 7 0 1.555772 -1.052693 0.249864 7 7 0 -1.848925 2.725766 -0.421577 8 7 0 -3.658771 3.572138 0.623506 9 7 0 8.633150 0.990310 -1.670485 10 6 0 -1.514149 -0.222370 -0.134584 11 6 0 -0.878715 -1.580857 0.288818 12 6 0 -1.367184 0.817512 1.004028 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818944 -2.561854 -0.886566 15 6 0 0.489500 -1.408402 0.897816 16 6 0 -3.943044 -0.806092 0.487339 17 6 0 -3.470912 -0.247488 -1.767018 18 6 0 2.659023 -0.984269 1.074837 19 6 0 -5.286139 -0.988405 0.208160 20 6 0 -4.810070 -0.419790 -2.100275 21 6 0 -3.203793 2.529747 1.300520 22 6 0 2.417582 -1.300373 2.383235 23 6 0 -5.695397 -0.787345 -1.100652 24 6 0 3.954073 -0.573986 0.498435 25 6 0 -2.799266 3.644585 -0.421964 26 6 0 5.152260 -0.726563 1.207347 27 6 0 3.990505 -0.017036 -0.785802 28 6 0 6.357689 -0.323866 0.655583 29 6 0 5.190538 0.387162 -1.349136 30 6 0 6.379749 0.236119 -0.627252 31 6 0 7.625948 0.652935 -1.204324 32 1 0 -1.530206 -1.997646 1.061672 33 1 0 -0.313033 1.081600 1.107526 34 1 0 -1.735206 0.429370 1.952615 35 1 0 -0.160317 -2.178861 -1.666827 36 1 0 -1.815096 -2.714643 -1.308503 37 1 0 -0.436388 -3.527071 -0.546704 38 1 0 -1.012706 1.183293 -1.366093 39 1 0 -2.758105 0.033333 -2.532448 40 1 0 -5.983042 -1.274867 0.985296 41 1 0 -5.163974 -0.273326 -3.113408 42 1 0 -3.613150 2.120624 2.212741 43 1 0 3.102496 -1.307192 3.218099 44 1 0 -2.866889 4.390558 -1.200577 45 1 0 5.152772 -1.174179 2.194900 46 1 0 3.064221 0.097095 -1.336127 47 1 0 7.280696 -0.446791 1.210492 48 1 0 5.210197 0.820049 -2.342826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599888 4.266376 6.292659 0.000000 5 N 5.073721 3.506622 6.083422 2.957296 0.000000 6 N 2.560114 5.326237 8.705740 3.094915 4.810887 7 N 5.960627 4.643321 6.400534 2.824591 1.353463 8 N 7.159221 4.713941 5.975931 4.773202 2.188179 9 N 9.348039 12.813870 15.748211 9.486648 11.058647 10 C 3.851059 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107302 6.372487 2.392313 3.829918 12 C 3.663050 2.940654 6.368660 2.407092 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920876 4.115314 6.398709 2.823901 5.019498 15 C 1.745048 4.151703 7.839000 3.014545 4.311849 16 C 5.234237 1.352251 3.588345 3.734385 3.369542 17 C 6.251302 3.613608 3.610504 2.745975 3.613067 18 C 2.534346 6.247143 9.962936 4.362997 5.656117 19 C 6.542569 2.333216 2.343797 4.864673 4.395155 20 C 7.400018 4.108183 2.353820 4.133915 4.586342 21 C 5.942855 3.576966 5.813190 4.189437 1.340487 22 C 1.715562 6.006579 10.146959 5.111236 5.867905 23 C 7.497682 3.587469 1.341101 4.989527 4.889823 24 C 3.981617 7.622063 11.115766 5.148910 6.606786 25 C 7.097812 5.188755 6.301247 4.032979 2.089253 26 C 4.705642 8.724178 12.422788 6.530644 7.789060 27 C 4.968937 8.020897 11.039548 4.835884 6.609383 28 C 6.079628 9.992360 13.521553 7.446485 8.794833 29 C 6.287199 9.382039 12.256416 6.007839 7.765125 30 C 6.759446 10.288415 13.446885 7.222847 8.784899 31 C 8.190484 11.681285 14.707469 8.451268 10.023133 32 H 2.775282 2.360250 6.080109 3.304466 4.075739 33 H 3.334513 3.904172 7.419207 2.568647 2.075251 34 H 3.346034 2.317235 6.386489 3.352831 2.059631 35 H 4.387968 4.966476 6.945143 2.534410 5.202439 36 H 4.787590 3.924949 5.467804 3.116332 5.151491 37 H 3.827554 4.629326 7.092714 3.850253 5.928582 38 H 5.212912 4.584277 6.350719 0.972466 2.488874 39 H 6.458439 4.491683 4.493320 2.328601 3.847693 40 H 6.948983 2.570443 2.608375 5.836208 5.085346 41 H 8.352836 5.191097 2.597624 4.752809 5.391973 42 H 5.822929 3.152830 5.825042 4.845588 2.128035 43 H 2.452447 6.815651 11.105683 6.150799 6.683392 44 H 8.043866 6.190813 6.756451 4.633735 3.130106 45 H 4.439305 8.714742 12.667096 7.041137 8.081538 46 H 4.898186 7.387388 10.111357 3.882195 5.891564 47 H 6.780267 10.858741 14.518106 8.493271 9.731313 48 H 7.108246 9.845523 12.366829 6.148319 8.026246 6 7 8 9 10 6 N 0.000000 7 N 5.130258 0.000000 8 N 6.979981 2.254793 0.000000 9 N 7.612547 10.697919 12.767911 0.000000 10 C 3.203382 2.980930 4.424070 10.334275 0.000000 11 C 2.491426 4.471350 5.864647 10.046161 1.558375 12 C 3.551072 2.430197 3.603350 10.353239 1.548997 13 C 4.652167 3.361875 4.203289 11.780236 1.536037 14 C 3.034521 5.407032 6.926095 10.127906 2.553815 15 C 1.297424 4.929541 6.487617 8.869556 2.546984 16 C 5.509464 4.205411 4.389561 12.885803 2.574306 17 C 5.475740 3.644350 4.509926 12.167571 2.548410 18 C 1.379284 6.027040 7.802504 6.864834 4.411185 19 C 6.842340 5.099615 4.859978 14.184189 3.864219 20 C 6.815253 4.634752 4.967893 13.523804 3.842657 21 C 6.049068 2.199935 1.323606 12.300811 3.533917 22 C 2.314160 6.502296 7.984991 7.766155 4.791661 23 C 7.380635 5.253422 5.111326 14.449638 4.328432 24 C 2.458210 6.738662 8.669567 5.389341 5.515959 25 C 6.440663 1.321884 1.355362 11.802716 4.085028 26 C 3.736022 7.974243 9.821098 4.831787 6.818797 27 C 2.841323 6.461777 8.566198 4.832345 5.546843 28 C 4.873828 8.820944 10.747528 3.509326 7.912048 29 C 4.223920 7.475525 9.609665 3.509790 6.841015 30 C 5.069627 8.599518 10.652010 2.595179 7.922535 31 C 6.470769 9.730495 11.798626 1.159993 9.244018 32 H 3.327947 4.961071 5.978735 10.940126 2.140770 33 H 2.963651 2.720368 4.198931 9.368023 2.164683 34 H 3.990791 3.305019 3.917093 10.997468 2.197733 35 H 2.808366 5.334548 7.110470 9.347124 2.829927 36 H 4.068580 5.512334 6.830476 11.091599 2.771296 37 H 3.275022 6.411621 7.883649 10.194417 3.500352 38 H 3.769354 1.992635 4.082492 9.652586 1.934928 39 H 5.246928 3.539997 4.826426 11.463833 2.713404 40 H 7.577859 5.922439 5.387633 15.027218 4.725769 41 H 7.554734 5.218243 5.569359 13.929804 4.711392 42 H 6.374997 3.227743 2.152822 12.896857 3.924967 43 H 3.356717 7.350413 8.732383 7.730776 5.807817 44 H 7.161892 2.101101 2.150388 12.001391 4.923957 45 H 4.091006 8.430853 10.131145 5.633759 7.126028 46 H 2.472407 5.646708 7.817589 5.650009 4.744178 47 H 5.836495 9.801976 11.669117 3.492051 8.899937 48 H 4.856338 7.560036 9.748421 3.492512 7.154005 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166983 3.088383 1.393891 3.838009 4.492072 17 C 3.567046 3.638488 1.394848 3.628281 4.912629 18 C 3.672783 4.411551 5.890144 4.293266 2.217670 19 C 4.447795 4.387818 2.448942 4.861069 5.831811 20 C 4.744618 4.798029 2.438513 4.689416 6.168577 21 C 4.829761 2.528396 3.456388 6.032848 5.414019 22 C 3.915461 4.551056 6.181979 4.770538 2.436318 23 C 5.075501 5.073330 2.792495 5.193699 6.529359 24 C 4.941009 5.523375 7.021053 5.352714 3.585949 25 C 5.612395 3.475148 4.082742 6.531265 6.171748 26 C 6.160047 6.702885 8.326528 6.588478 4.722505 27 C 5.225864 5.710061 7.008858 5.442156 4.126440 28 C 7.353917 7.816510 9.424268 7.674040 5.972483 29 C 6.587247 6.980423 8.277335 6.710033 5.511135 30 C 7.538295 7.938140 9.403706 7.727683 6.302803 31 C 8.919002 9.261767 10.705437 9.041683 7.719909 32 H 1.093369 2.820464 2.635081 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184149 2.624528 34 H 2.746418 1.088995 2.863246 4.224678 3.072348 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726291 38 H 3.224470 2.424237 2.713674 3.780690 3.754835 39 H 3.754631 3.880240 2.130405 3.633768 4.938851 40 H 5.160704 5.067993 3.424296 5.641641 6.474510 41 H 5.625675 5.706034 3.422494 5.392168 7.024249 42 H 4.987943 2.864166 3.752773 6.272072 5.569092 43 H 4.950316 5.421672 7.181544 5.813790 3.495957 44 H 6.467529 4.458257 4.880723 7.254566 7.021150 45 H 6.338563 6.920610 8.607334 6.861667 4.845967 46 H 4.582872 5.062872 6.147760 4.727693 3.726421 47 H 8.289245 8.742249 10.415552 8.629908 6.866062 48 H 7.054413 7.379931 8.513126 7.064595 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796697 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146586 6.838996 4.231644 4.779676 22 C 6.655547 7.280628 1.367524 8.010967 8.550805 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900535 7.769768 1.475712 9.254054 9.142608 25 C 4.684399 4.172351 7.311609 5.295866 4.835205 26 C 9.124105 9.134302 2.510020 10.489381 10.501548 27 C 8.073704 7.529186 2.484021 9.380173 8.907311 28 C 10.313387 10.123055 3.780481 11.671355 11.503166 29 C 9.392487 8.694718 3.763646 10.680735 10.061190 30 C 10.434969 9.928166 4.269690 11.759690 11.305401 31 C 11.782701 11.147542 5.704853 13.092405 12.514312 32 H 2.751626 3.851089 4.310075 3.981718 4.821313 33 H 4.138235 4.472324 3.619669 5.461278 5.724291 34 H 2.923687 4.160106 4.698737 4.202658 5.157692 35 H 4.564422 3.834094 4.110043 5.586305 4.990232 36 H 3.375763 3.006463 5.356515 4.162727 3.855272 37 H 4.557369 4.631757 4.321667 5.525824 5.585507 38 H 3.997467 2.872395 4.913050 5.045471 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413430 4.633213 7.090511 4.059963 5.146691 43 H 7.572832 8.317696 2.212357 8.917991 9.575035 44 H 5.568873 4.711387 8.037536 6.063873 5.265440 45 H 9.262026 9.535381 2.740327 10.627912 10.875471 46 H 7.296748 6.558381 2.673252 8.561053 7.928149 47 H 11.252750 11.158063 4.654798 12.618373 12.535890 48 H 9.717818 8.765434 4.630817 10.952218 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793414 8.844270 0.000000 24 C 7.842930 2.537896 9.783398 0.000000 25 C 2.091282 7.716039 5.337622 8.015676 0.000000 26 C 8.968604 3.031573 11.090637 1.400532 9.218913 27 C 7.911813 3.763488 9.721585 1.400280 7.722748 28 C 9.999050 4.411665 12.189179 2.421699 10.037905 29 C 9.059589 4.946479 10.951931 2.422017 8.677984 30 C 10.040982 5.207937 12.127686 2.794163 9.793574 31 C 11.272975 6.619144 13.399380 4.229348 10.874149 32 H 4.832725 4.221108 4.846576 5.693976 5.970466 33 H 3.238962 3.841548 6.110553 4.617375 3.884532 34 H 2.644534 4.519192 5.146450 5.957287 4.136237 35 H 6.343413 4.880606 5.735327 4.918556 6.513544 36 H 6.019893 5.791775 4.337558 6.413326 6.495716 37 H 6.910559 4.657024 5.955681 5.393438 7.551914 38 H 3.704676 5.656230 5.087384 5.588684 3.184515 39 H 4.595908 7.261574 3.369160 7.389751 4.182939 40 H 4.722148 8.516183 2.161388 9.973692 6.026428 41 H 5.584111 9.420611 2.144251 9.811962 5.309025 42 H 1.080325 6.935562 4.875511 8.213565 3.150641 43 H 7.626827 1.079885 9.814519 2.942678 8.520619 44 H 3.135540 8.553131 5.900943 8.605746 1.080410 45 H 9.184290 2.744569 11.344298 2.162199 9.659367 46 H 7.222029 4.025508 8.807303 2.146580 6.913816 47 H 10.899192 5.074820 13.184702 3.404353 11.000450 48 H 9.326965 5.884772 11.093182 3.404988 8.707422 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527795 8.391041 33 H 5.757503 4.828264 6.832139 6.066854 6.965459 34 H 7.023446 6.362545 8.230712 7.672631 8.517368 35 H 6.212369 4.762250 7.163729 5.942815 7.048781 36 H 7.669813 6.423030 8.738872 7.661707 8.736510 37 H 6.492498 5.654635 7.606938 6.901262 7.786387 38 H 6.948161 5.177803 7.789828 6.254146 7.489420 39 H 8.782789 6.971158 9.663790 8.044026 9.336556 40 H 11.151005 10.207379 12.381711 11.535199 12.558742 41 H 11.193705 9.449229 12.122565 10.524487 11.819393 42 H 9.270907 8.448457 10.383541 9.653848 10.558170 43 H 2.929469 4.299336 4.257899 5.300037 5.282890 44 H 9.812736 8.162278 10.524447 8.998410 10.153245 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279844 3.311400 0.000000 34 H 9.881672 2.593494 1.778245 0.000000 35 H 8.298126 3.058454 4.283802 4.731121 0.000000 36 H 10.024208 2.492585 4.743928 4.530573 1.775881 37 H 9.105282 2.474359 4.898116 4.856640 1.774419 38 H 8.656430 4.034876 2.572678 3.479113 3.481535 39 H 10.486962 4.307008 4.508509 4.617246 3.520171 40 H 13.918170 4.511762 6.141407 4.678060 6.461817 41 H 12.964747 5.797314 6.571434 6.157501 5.546191 42 H 11.838402 4.756444 3.632058 2.540606 6.742305 43 H 6.622805 5.156436 4.671904 5.293436 5.938709 44 H 11.138647 6.907507 4.774801 5.187903 7.120407 45 H 4.583630 6.828213 6.012150 7.076321 6.644640 46 H 4.597356 5.589824 4.283285 5.827583 3.960680 47 H 2.675805 8.947585 7.746696 9.088723 8.163805 48 H 2.675811 8.059965 6.517623 8.175700 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815711 0.000000 39 H 3.152567 4.691485 2.393577 0.000000 40 H 4.970537 6.179387 6.022942 4.948347 0.000000 41 H 4.520253 6.286883 4.733697 2.493945 4.298062 42 H 6.245956 7.042927 4.522052 5.254018 4.318839 43 H 6.830356 5.623638 6.644714 8.319402 9.355932 44 H 7.183439 8.308053 3.708361 4.557535 6.825357 45 H 7.949720 6.655164 7.500097 9.294508 11.201770 46 H 5.631551 5.100199 4.219248 5.944302 9.440564 47 H 9.706798 8.492894 8.836089 10.724628 13.291470 48 H 7.932126 7.348975 6.309554 8.009289 11.863965 41 42 43 44 45 41 H 0.000000 42 H 6.041847 0.000000 43 H 10.463814 7.606614 0.000000 44 H 5.539616 4.166563 9.360695 0.000000 45 H 11.637222 9.364691 2.295269 10.334918 0.000000 46 H 8.426098 7.827925 4.765969 7.323269 4.294920 47 H 13.175584 11.237082 4.714672 11.497247 2.454834 48 H 10.460052 10.014796 6.315968 8.904638 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292716385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871547476 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.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 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3028 1924. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3419 3116. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000571 -0.000003458 -0.000002288 2 9 0.000000405 -0.000002266 -0.000000363 3 9 -0.000000310 0.000001984 0.000000466 4 8 -0.000000331 0.000001648 0.000000664 5 7 0.000000183 -0.000000822 0.000003233 6 7 -0.000000001 -0.000000386 -0.000001615 7 7 -0.000000013 0.000000494 0.000004120 8 7 0.000000250 -0.000000781 0.000005727 9 7 -0.000000336 0.000001916 -0.000000566 10 6 -0.000000009 0.000000160 0.000000115 11 6 0.000000040 -0.000000411 -0.000001794 12 6 0.000000263 -0.000001278 0.000001565 13 6 -0.000000089 0.000000662 0.000000255 14 6 -0.000000284 0.000001168 -0.000003071 15 6 0.000000170 -0.000001206 -0.000001859 16 6 0.000000057 -0.000000569 -0.000000123 17 6 -0.000000354 0.000002397 0.000000655 18 6 0.000000261 -0.000001533 -0.000001768 19 6 0.000000095 -0.000000149 0.000000069 20 6 -0.000000517 0.000002853 0.000000652 21 6 0.000000394 -0.000001657 0.000004215 22 6 0.000000519 -0.000003244 -0.000002162 23 6 -0.000000311 0.000001603 0.000000386 24 6 0.000000119 -0.000000802 -0.000001528 25 6 0.000000053 0.000000612 0.000005548 26 6 0.000000258 -0.000001771 -0.000002022 27 6 -0.000000171 0.000000911 -0.000000830 28 6 0.000000156 -0.000001059 -0.000001778 29 6 -0.000000285 0.000001598 -0.000000582 30 6 -0.000000124 0.000000603 -0.000001045 31 6 -0.000000276 0.000001359 -0.000000757 32 1 0.000000172 -0.000001360 -0.000002173 33 1 0.000000271 -0.000001456 0.000001619 34 1 0.000000472 -0.000002554 0.000001083 35 1 -0.000000436 0.000002168 -0.000002720 36 1 -0.000000378 0.000001741 -0.000003056 37 1 -0.000000218 0.000000692 -0.000004433 38 1 -0.000000248 0.000001785 0.000001909 39 1 -0.000000591 0.000003351 0.000000757 40 1 0.000000192 -0.000001165 -0.000000197 41 1 -0.000000708 0.000004203 0.000000932 42 1 0.000000580 -0.000002858 0.000003731 43 1 0.000000719 -0.000004381 -0.000002321 44 1 -0.000000150 0.000001624 0.000006553 45 1 0.000000475 -0.000003062 -0.000002604 46 1 -0.000000298 0.000001632 -0.000000465 47 1 0.000000270 -0.000001826 -0.000002136 48 1 -0.000000508 0.000002891 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000021 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.09D-11 DEPred=-5.77D-11 R= 1.89D-01 Trust test= 1.89D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00303 0.00349 0.00562 0.00587 0.00666 Eigenvalues --- 0.00865 0.00961 0.01223 0.01503 0.01703 Eigenvalues --- 0.01781 0.01890 0.01967 0.02080 0.02101 Eigenvalues --- 0.02150 0.02159 0.02186 0.02201 0.02206 Eigenvalues --- 0.02212 0.02230 0.02232 0.02253 0.02268 Eigenvalues --- 0.02277 0.02288 0.02311 0.02321 0.02470 Eigenvalues --- 0.02524 0.02687 0.03263 0.03934 0.04641 Eigenvalues --- 0.04979 0.05236 0.05497 0.05580 0.05619 Eigenvalues --- 0.05700 0.05999 0.06309 0.06677 0.06935 Eigenvalues --- 0.07916 0.08390 0.08497 0.09334 0.12414 Eigenvalues --- 0.14714 0.15300 0.15459 0.15909 0.15975 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16068 0.16107 0.16171 0.16429 0.17280 Eigenvalues --- 0.17851 0.18973 0.21992 0.22046 0.22467 Eigenvalues --- 0.22826 0.22970 0.23246 0.24012 0.24079 Eigenvalues --- 0.24532 0.24827 0.24930 0.25116 0.25276 Eigenvalues --- 0.25794 0.25930 0.26291 0.26949 0.27532 Eigenvalues --- 0.28691 0.29662 0.30181 0.31918 0.32154 Eigenvalues --- 0.32806 0.33493 0.34323 0.34518 0.34545 Eigenvalues --- 0.34645 0.34666 0.34998 0.35065 0.35355 Eigenvalues --- 0.35490 0.35546 0.35570 0.35627 0.35678 Eigenvalues --- 0.35753 0.35768 0.36055 0.36070 0.36696 Eigenvalues --- 0.38016 0.40614 0.42122 0.42552 0.43115 Eigenvalues --- 0.43464 0.43648 0.44252 0.45740 0.46119 Eigenvalues --- 0.46694 0.46857 0.47601 0.47751 0.47881 Eigenvalues --- 0.48483 0.48831 0.49928 0.50517 0.52119 Eigenvalues --- 0.52552 0.53687 0.55312 0.56348 0.61332 Eigenvalues --- 0.64203 0.66377 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.78550180D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03445560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000008 0.000004 NO Predicted change in Energy=-2.363826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701313 2.596193 2 9 0 -3.549691 -0.999813 1.766528 3 9 0 -6.991859 -0.956871 -1.398984 4 8 0 -0.814832 0.236491 -1.265643 5 7 0 -2.119192 2.019125 0.700690 6 7 0 1.555773 -1.052689 0.249863 7 7 0 -1.848937 2.725767 -0.421576 8 7 0 -3.658775 3.572141 0.623521 9 7 0 8.633155 0.990300 -1.670484 10 6 0 -1.514149 -0.222365 -0.134586 11 6 0 -0.878715 -1.580853 0.288815 12 6 0 -1.367185 0.817516 1.004028 13 6 0 -2.998762 -0.433021 -0.467693 14 6 0 -0.818943 -2.561848 -0.886570 15 6 0 0.489499 -1.408398 0.897813 16 6 0 -3.943044 -0.806086 0.487339 17 6 0 -3.470911 -0.247494 -1.767021 18 6 0 2.659024 -0.984268 1.074836 19 6 0 -5.286138 -0.988403 0.208159 20 6 0 -4.810069 -0.419801 -2.100279 21 6 0 -3.203792 2.529750 1.300532 22 6 0 2.417582 -1.300375 2.383234 23 6 0 -5.695396 -0.787352 -1.100655 24 6 0 3.954075 -0.573987 0.498434 25 6 0 -2.799277 3.644588 -0.421956 26 6 0 5.152260 -0.726559 1.207350 27 6 0 3.990509 -0.017043 -0.785805 28 6 0 6.357690 -0.323864 0.655586 29 6 0 5.190543 0.387153 -1.349138 30 6 0 6.379753 0.236114 -0.627251 31 6 0 7.625952 0.652928 -1.204323 32 1 0 -1.530206 -1.997643 1.061668 33 1 0 -0.313034 1.081606 1.107523 34 1 0 -1.735203 0.429372 1.952615 35 1 0 -0.160316 -2.178853 -1.666831 36 1 0 -1.815095 -2.714636 -1.308509 37 1 0 -0.436387 -3.527066 -0.546710 38 1 0 -1.012711 1.183299 -1.366094 39 1 0 -2.758103 0.033323 -2.532452 40 1 0 -5.983042 -1.274863 0.985296 41 1 0 -5.163971 -0.273345 -3.113413 42 1 0 -3.613142 2.120626 2.212756 43 1 0 3.102496 -1.307197 3.218098 44 1 0 -2.866907 4.390560 -1.200568 45 1 0 5.152771 -1.174170 2.194905 46 1 0 3.064225 0.097085 -1.336132 47 1 0 7.280696 -0.446786 1.210498 48 1 0 5.210203 0.820034 -2.342831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599890 4.266376 6.292659 0.000000 5 N 5.073722 3.506611 6.083426 2.957297 0.000000 6 N 2.560114 5.326240 8.705738 3.094917 4.810890 7 N 5.960631 4.643308 6.400530 2.824591 1.353463 8 N 7.159219 4.713929 5.975946 4.773208 2.188179 9 N 9.348039 12.813873 15.748214 9.486653 11.058658 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372483 2.392313 3.829917 12 C 3.663050 2.940650 6.368664 2.407092 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855133 14 C 3.920876 4.115321 6.398703 2.823901 5.019498 15 C 1.745048 4.151706 7.838997 3.014546 4.311850 16 C 5.234237 1.352251 3.588345 3.734384 3.369537 17 C 6.251300 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247145 9.962935 4.363000 5.656121 19 C 6.542567 2.333216 2.343797 4.864673 4.395152 20 C 7.400014 4.108183 2.353820 4.133915 4.586350 21 C 5.942852 3.576955 5.813206 4.189442 1.340487 22 C 1.715562 6.006580 10.146957 5.111239 5.867909 23 C 7.497680 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622066 11.115766 5.148914 6.606793 25 C 7.097815 5.188742 6.301250 4.032983 2.089253 26 C 4.705642 8.724179 12.422787 6.530647 7.789063 27 C 4.968937 8.020901 11.039550 4.835889 6.609395 28 C 6.079628 9.992362 13.521554 7.446489 8.794838 29 C 6.287200 9.382043 12.256418 6.007844 7.765137 30 C 6.759446 10.288418 13.446887 7.222852 8.784909 31 C 8.190484 11.681288 14.707472 8.451273 10.023143 32 H 2.775283 2.360256 6.080104 3.304466 4.075737 33 H 3.334518 3.904170 7.419210 2.568646 2.075250 34 H 3.346031 2.317232 6.386495 3.352831 2.059631 35 H 4.387968 4.966483 6.945139 2.534410 5.202440 36 H 4.787590 3.924958 5.467797 3.116331 5.151491 37 H 3.827554 4.629335 7.092706 3.850253 5.928581 38 H 5.212916 4.584274 6.350718 0.972466 2.488877 39 H 6.458436 4.491683 4.493319 2.328602 3.847705 40 H 6.948982 2.570443 2.608375 5.836207 5.085341 41 H 8.352832 5.191097 2.597624 4.752809 5.391984 42 H 5.822923 3.152822 5.825065 4.845593 2.128035 43 H 2.452447 6.815653 11.105682 6.150802 6.683397 44 H 8.043870 6.190798 6.756450 4.633739 3.130106 45 H 4.439305 8.714743 12.667094 7.041139 8.081538 46 H 4.898187 7.387393 10.111360 3.882201 5.891579 47 H 6.780266 10.858742 14.518105 8.493274 9.731316 48 H 7.108247 9.845528 12.366833 6.148325 8.026262 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979984 2.254793 0.000000 9 N 7.612547 10.697938 12.767925 0.000000 10 C 3.203383 2.980928 4.424073 10.334279 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551072 2.430197 3.603350 10.353244 1.548997 13 C 4.652167 3.361869 4.203295 11.780239 1.536037 14 C 3.034521 5.407031 6.926098 10.127904 2.553815 15 C 1.297424 4.929544 6.487618 8.869556 2.546985 16 C 5.509465 4.205401 4.389559 12.885806 2.574306 17 C 5.475739 3.644352 4.509944 12.167574 2.548410 18 C 1.379284 6.027050 7.802508 6.864834 4.411187 19 C 6.842340 5.099606 4.859979 14.184192 3.864219 20 C 6.815252 4.634753 4.967913 13.523807 3.842657 21 C 6.049069 2.199935 1.323606 12.300820 3.533920 22 C 2.314160 6.502305 7.984993 7.766155 4.791663 23 C 7.380634 5.253418 5.111339 14.449641 4.328432 24 C 2.458210 6.738675 8.669573 5.389341 5.515961 25 C 6.440669 1.321884 1.355362 11.802736 4.085029 26 C 3.736022 7.974254 9.821100 4.831787 6.818799 27 C 2.841322 6.461796 8.566212 4.832345 5.546846 28 C 4.873829 8.820956 10.747533 3.509326 7.912050 29 C 4.223920 7.475545 9.609680 3.509791 6.841019 30 C 5.069627 8.599536 10.652020 2.595179 7.922538 31 C 6.470769 9.730513 11.798639 1.159993 9.244021 32 H 3.327947 4.961069 5.978734 10.940126 2.140769 33 H 2.963652 2.720370 4.198929 9.368028 2.164683 34 H 3.990789 3.305019 3.917093 10.997469 2.197734 35 H 2.808366 5.334548 7.110475 9.347121 2.829927 36 H 4.068580 5.512330 6.830480 11.091596 2.771296 37 H 3.275022 6.411620 7.883651 10.194412 3.500352 38 H 3.769359 1.992636 4.082498 9.652597 1.934927 39 H 5.246926 3.540005 4.826449 11.463837 2.713404 40 H 7.577860 5.922428 5.387629 15.027221 4.725769 41 H 7.554731 5.218247 5.569386 13.929807 4.711392 42 H 6.374996 3.227743 2.152822 12.896860 3.924971 43 H 3.356717 7.350423 8.732385 7.730777 5.807819 44 H 7.161900 2.101101 2.150388 12.001417 4.923957 45 H 4.091007 8.430860 10.131142 5.633759 7.126028 46 H 2.472405 5.646729 7.817608 5.650009 4.744183 47 H 5.836495 9.801988 11.669118 3.492051 8.899939 48 H 4.856338 7.560060 9.748441 3.492512 7.154010 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838012 4.492072 17 C 3.567042 3.638492 1.394848 3.628273 4.912626 18 C 3.672784 4.411553 5.890145 4.293265 2.217670 19 C 4.447795 4.387819 2.448942 4.861069 5.831810 20 C 4.744613 4.798034 2.438513 4.689407 6.168574 21 C 4.829763 2.528396 3.456395 6.032851 5.414019 22 C 3.915461 4.551058 6.181979 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193694 6.529357 24 C 4.941010 5.523378 7.021055 5.352712 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160048 6.702885 8.326529 6.588479 4.722505 27 C 5.225864 5.710068 7.008861 5.442152 4.126440 28 C 7.353918 7.816511 9.424270 7.674040 5.972483 29 C 6.587247 6.980429 8.277339 6.710029 5.511134 30 C 7.538295 7.938144 9.403708 7.727681 6.302803 31 C 8.919002 9.261771 10.705440 9.041681 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110277 33 H 2.842352 1.091645 3.462447 4.184150 2.624530 34 H 2.746417 1.088995 2.863249 4.224678 3.072346 35 H 2.167545 4.191449 3.541558 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424238 2.713672 3.780689 3.754838 39 H 3.754625 3.880246 2.130405 3.633756 4.938847 40 H 5.160705 5.067992 3.424296 5.641643 6.474510 41 H 5.625669 5.706040 3.422494 5.392156 7.024245 42 H 4.987945 2.864166 3.752784 6.272076 5.569090 43 H 4.950316 5.421675 7.181544 5.813788 3.495957 44 H 6.467530 4.458257 4.880720 7.254566 7.021153 45 H 6.338564 6.920608 8.607335 6.861669 4.845968 46 H 4.582871 5.062881 6.147765 4.727687 3.726420 47 H 8.289245 8.742249 10.415553 8.629909 6.866062 48 H 7.054413 7.379939 8.513131 7.064590 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512205 4.146603 6.838997 4.231648 4.779696 22 C 6.655547 7.280627 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769768 1.475712 9.254055 9.142609 25 C 4.684391 4.172360 7.311617 5.295859 4.835215 26 C 9.124106 9.134302 2.510020 10.489381 10.501548 27 C 8.073708 7.529189 2.484021 9.380175 8.907313 28 C 10.313389 10.123056 3.780481 11.671356 11.503166 29 C 9.392491 8.694721 3.763646 10.680738 10.061193 30 C 10.434972 9.928168 4.269690 11.759692 11.305403 31 C 11.782704 11.147545 5.704853 13.092408 12.514315 32 H 2.751627 3.851083 4.310075 3.981717 4.821306 33 H 4.138235 4.472326 3.619673 5.461279 5.724294 34 H 2.923689 4.160111 4.698735 4.202661 5.157698 35 H 4.564424 3.834088 4.110042 5.586306 4.990225 36 H 3.375766 3.006452 5.356514 4.162728 3.855261 37 H 4.557371 4.631748 4.321666 5.525823 5.585496 38 H 3.997464 2.872396 4.913057 5.045468 4.186750 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413436 4.633233 7.090508 4.059974 5.146715 43 H 7.572833 8.317696 2.212357 8.917990 9.575034 44 H 5.568863 4.711394 8.037547 6.063864 5.265447 45 H 9.262026 9.535380 2.740327 10.627911 10.875470 46 H 7.296752 6.558384 2.673253 8.561057 7.928152 47 H 11.252751 11.158064 4.654797 12.618373 12.535890 48 H 9.717822 8.765439 4.630817 10.952222 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793428 8.844269 0.000000 24 C 7.842933 2.537896 9.783399 0.000000 25 C 2.091282 7.716046 5.337623 8.015688 0.000000 26 C 8.968603 3.031572 11.090637 1.400532 9.218921 27 C 7.911822 3.763488 9.721588 1.400280 7.722766 28 C 9.999051 4.411665 12.189179 2.421699 10.037916 29 C 9.059599 4.946479 10.951934 2.422017 8.678005 30 C 10.040988 5.207937 12.127688 2.794163 9.793591 31 C 11.272982 6.619144 13.399383 4.229348 10.874168 32 H 4.832725 4.221108 4.846571 5.693976 5.970464 33 H 3.238959 3.841553 6.110555 4.617379 3.884532 34 H 2.644533 4.519190 5.146456 5.957285 4.136237 35 H 6.343417 4.880605 5.735324 4.918555 6.513547 36 H 6.019897 5.791775 4.337553 6.413326 6.495715 37 H 6.910561 4.657023 5.955675 5.393436 7.551915 38 H 3.704682 5.656236 5.087382 5.588692 3.184519 39 H 4.595929 7.261573 3.369160 7.389752 4.182956 40 H 4.722148 8.516183 2.161388 9.973693 6.026418 41 H 5.584135 9.420609 2.144251 9.811961 5.309041 42 H 1.080325 6.935557 4.875532 8.213563 3.150641 43 H 7.626827 1.079885 9.814518 2.942678 8.520627 44 H 3.135540 8.553140 5.900941 8.605761 1.080410 45 H 9.184284 2.744567 11.344297 2.162199 9.659371 46 H 7.222043 4.025509 8.807306 2.146580 6.913838 47 H 10.899191 5.074820 13.184702 3.404353 11.000459 48 H 9.326979 5.884773 11.093186 3.404988 8.707447 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757505 4.828271 6.832141 6.066861 6.965464 34 H 7.023443 6.362547 8.230709 7.672634 8.517368 35 H 6.212370 4.762245 7.163729 5.942811 7.048779 36 H 7.669813 6.423027 8.738872 7.661704 8.736508 37 H 6.492499 5.654629 7.606937 6.901256 7.786383 38 H 6.948169 5.177815 7.789836 6.254158 7.489430 39 H 8.782790 6.971161 9.663792 8.044029 9.336559 40 H 11.151005 10.207382 12.381712 11.535202 12.558744 41 H 11.193705 9.449230 12.122565 10.524489 11.819395 42 H 9.270900 8.448462 10.383536 9.653854 10.558171 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812748 8.162300 10.524462 8.998435 10.153267 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279848 3.311402 0.000000 34 H 9.881673 2.593494 1.778245 0.000000 35 H 8.298124 3.058454 4.283802 4.731120 0.000000 36 H 10.024206 2.492585 4.743928 4.530574 1.775881 37 H 9.105279 2.474360 4.898118 4.856640 1.774419 38 H 8.656440 4.034875 2.572678 3.479114 3.481535 39 H 10.486965 4.307001 4.508513 4.617251 3.520160 40 H 13.918173 4.511762 6.141407 4.678062 6.461820 41 H 12.964750 5.797306 6.571438 6.157508 5.546181 42 H 11.838404 4.756445 3.632055 2.540605 6.742309 43 H 6.622805 5.156436 4.671911 5.293435 5.938708 44 H 11.138671 6.907505 4.774802 5.187903 7.120410 45 H 4.583630 6.828214 6.012150 7.076315 6.644643 46 H 4.597356 5.589824 4.283295 5.827588 3.960672 47 H 2.675805 8.947586 7.746697 9.088719 8.163806 48 H 2.675812 8.059965 6.517631 8.175704 6.188116 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815711 0.000000 39 H 3.152552 4.691472 2.393581 0.000000 40 H 4.970540 6.179389 6.022938 4.948347 0.000000 41 H 4.520238 6.286869 4.733698 2.493945 4.298062 42 H 6.245962 7.042929 4.522057 5.254040 4.318846 43 H 6.830355 5.623636 6.644721 8.319402 9.355932 44 H 7.183438 8.308054 3.708365 4.557551 6.825344 45 H 7.949723 6.655167 7.500103 9.294508 11.201769 46 H 5.631546 5.100190 4.219262 5.944305 9.440568 47 H 9.706799 8.492895 8.836096 10.724629 13.291470 48 H 7.932120 7.348966 6.309567 8.009293 11.863969 41 42 43 44 45 41 H 0.000000 42 H 6.041875 0.000000 43 H 10.463812 7.606608 0.000000 44 H 5.539629 4.166563 9.360706 0.000000 45 H 11.637220 9.364680 2.295266 10.334926 0.000000 46 H 8.426100 7.827935 4.765972 7.323294 4.294920 47 H 13.175584 11.237074 4.714670 11.497260 2.454834 48 H 10.460055 10.014806 6.315970 8.904669 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288927288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867758531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2452 691. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1330 231. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003492 -0.000002302 2 9 0.000000386 -0.000002281 -0.000000401 3 9 -0.000000352 0.000002041 0.000000474 4 8 -0.000000258 0.000001656 0.000000580 5 7 0.000000276 -0.000000919 0.000003291 6 7 0.000000102 -0.000000442 -0.000001655 7 7 0.000000052 0.000000694 0.000004140 8 7 0.000000193 -0.000000755 0.000005626 9 7 -0.000000375 0.000001946 -0.000000551 10 6 -0.000000004 0.000000172 0.000000181 11 6 0.000000037 -0.000000391 -0.000001738 12 6 0.000000258 -0.000001358 0.000001476 13 6 -0.000000089 0.000000672 0.000000194 14 6 -0.000000248 0.000001153 -0.000003059 15 6 0.000000158 -0.000001262 -0.000001825 16 6 0.000000085 -0.000000584 0.000000066 17 6 -0.000000455 0.000002398 0.000000528 18 6 0.000000207 -0.000001508 -0.000001822 19 6 -0.000000018 -0.000000179 0.000000014 20 6 -0.000000478 0.000002896 0.000000697 21 6 0.000000296 -0.000001639 0.000004138 22 6 0.000000507 -0.000003213 -0.000002153 23 6 -0.000000239 0.000001543 0.000000346 24 6 0.000000104 -0.000000799 -0.000001558 25 6 0.000000000 0.000000548 0.000005604 26 6 0.000000237 -0.000001778 -0.000002029 27 6 -0.000000178 0.000000865 -0.000000786 28 6 0.000000158 -0.000001130 -0.000001709 29 6 -0.000000356 0.000001643 -0.000000588 30 6 -0.000000179 0.000000614 -0.000001008 31 6 -0.000000127 0.000001352 -0.000000833 32 1 0.000000214 -0.000001408 -0.000002153 33 1 0.000000309 -0.000001510 0.000001605 34 1 0.000000468 -0.000002568 0.000001093 35 1 -0.000000435 0.000002166 -0.000002715 36 1 -0.000000363 0.000001745 -0.000003031 37 1 -0.000000217 0.000000706 -0.000004422 38 1 -0.000000286 0.000001812 0.000001916 39 1 -0.000000560 0.000003416 0.000000825 40 1 0.000000203 -0.000001174 -0.000000183 41 1 -0.000000716 0.000004236 0.000000964 42 1 0.000000577 -0.000002848 0.000003741 43 1 0.000000700 -0.000004343 -0.000002312 44 1 -0.000000134 0.000001632 0.000006577 45 1 0.000000492 -0.000003084 -0.000002645 46 1 -0.000000289 0.000001667 -0.000000446 47 1 0.000000290 -0.000001846 -0.000002160 48 1 -0.000000500 0.000002940 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006577 RMS 0.000001810 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 0.000000040 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -3.27D-11 DEPred=-2.36D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00303 0.00349 0.00562 0.00587 0.00666 Eigenvalues --- 0.00865 0.00961 0.01223 0.01503 0.01703 Eigenvalues --- 0.01781 0.01890 0.01967 0.02080 0.02101 Eigenvalues --- 0.02150 0.02159 0.02186 0.02201 0.02206 Eigenvalues --- 0.02212 0.02230 0.02232 0.02253 0.02268 Eigenvalues --- 0.02277 0.02288 0.02311 0.02321 0.02470 Eigenvalues --- 0.02524 0.02687 0.03263 0.03934 0.04641 Eigenvalues --- 0.04979 0.05236 0.05497 0.05580 0.05619 Eigenvalues --- 0.05700 0.05999 0.06309 0.06677 0.06935 Eigenvalues --- 0.07916 0.08390 0.08497 0.09334 0.12414 Eigenvalues --- 0.14714 0.15300 0.15459 0.15909 0.15975 Eigenvalues --- 0.15995 0.16000 0.16004 0.16007 0.16014 Eigenvalues --- 0.16068 0.16107 0.16171 0.16429 0.17280 Eigenvalues --- 0.17851 0.18973 0.21992 0.22046 0.22467 Eigenvalues --- 0.22826 0.22970 0.23246 0.24012 0.24079 Eigenvalues --- 0.24532 0.24827 0.24930 0.25116 0.25276 Eigenvalues --- 0.25794 0.25930 0.26291 0.26949 0.27532 Eigenvalues --- 0.28691 0.29662 0.30181 0.31918 0.32154 Eigenvalues --- 0.32806 0.33493 0.34323 0.34518 0.34545 Eigenvalues --- 0.34645 0.34666 0.34998 0.35065 0.35355 Eigenvalues --- 0.35490 0.35546 0.35570 0.35627 0.35678 Eigenvalues --- 0.35753 0.35768 0.36055 0.36070 0.36696 Eigenvalues --- 0.38016 0.40614 0.42122 0.42552 0.43115 Eigenvalues --- 0.43464 0.43648 0.44252 0.45740 0.46119 Eigenvalues --- 0.46694 0.46857 0.47601 0.47751 0.47881 Eigenvalues --- 0.48483 0.48831 0.49928 0.50517 0.52119 Eigenvalues --- 0.52552 0.53687 0.55312 0.56348 0.61332 Eigenvalues --- 0.64203 0.66377 1.28998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.79266466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03445560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 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-0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.546976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701310 2.596201 2 9 0 -3.549687 -0.999847 1.766525 3 9 0 -6.991862 -0.956847 -1.398979 4 8 0 -0.814828 0.236480 -1.265638 5 7 0 -2.119186 2.019122 0.700685 6 7 0 1.555773 -1.052697 0.249866 7 7 0 -1.848909 2.725767 -0.421575 8 7 0 -3.658775 3.572130 0.623482 9 7 0 8.633145 0.990316 -1.670490 10 6 0 -1.514148 -0.222373 -0.134581 11 6 0 -0.878715 -1.580860 0.288824 12 6 0 -1.367186 0.817510 1.004031 13 6 0 -2.998761 -0.433026 -0.467689 14 6 0 -0.818946 -2.561860 -0.886557 15 6 0 0.489500 -1.408404 0.897820 16 6 0 -3.943042 -0.806102 0.487339 17 6 0 -3.470912 -0.247477 -1.767014 18 6 0 2.659024 -0.984269 1.074838 19 6 0 -5.286137 -0.988412 0.208159 20 6 0 -4.810071 -0.419774 -2.100271 21 6 0 -3.203803 2.529740 1.300501 22 6 0 2.417584 -1.300368 2.383238 23 6 0 -5.695397 -0.787338 -1.100651 24 6 0 3.954073 -0.573985 0.498434 25 6 0 -2.799253 3.644582 -0.421976 26 6 0 5.152262 -0.726571 1.207341 27 6 0 3.990502 -0.017025 -0.785798 28 6 0 6.357690 -0.323873 0.655576 29 6 0 5.190533 0.387174 -1.349133 30 6 0 6.379747 0.236123 -0.627255 31 6 0 7.625944 0.652940 -1.204328 32 1 0 -1.530205 -1.997647 1.061680 33 1 0 -0.313035 1.081595 1.107534 34 1 0 -1.735214 0.429369 1.952616 35 1 0 -0.160319 -2.178869 -1.666820 36 1 0 -1.815098 -2.714649 -1.308493 37 1 0 -0.436390 -3.527077 -0.546693 38 1 0 -1.012696 1.183290 -1.366086 39 1 0 -2.758105 0.033351 -2.532442 40 1 0 -5.983041 -1.274881 0.985293 41 1 0 -5.163976 -0.273299 -3.113402 42 1 0 -3.613172 2.120614 2.212716 43 1 0 3.102498 -1.307182 3.218102 44 1 0 -2.866867 4.390557 -1.200588 45 1 0 5.152776 -1.174196 2.194890 46 1 0 3.064215 0.097112 -1.336119 47 1 0 7.280698 -0.446806 1.210480 48 1 0 5.210189 0.820069 -2.342820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755363 4.676626 0.000000 4 O 4.599885 4.266376 6.292659 0.000000 5 N 5.073720 3.506640 6.083416 2.957294 0.000000 6 N 2.560114 5.326233 8.705741 3.094911 4.810887 7 N 5.960620 4.643342 6.400542 2.824591 1.353464 8 N 7.159224 4.713960 5.975906 4.773193 2.188179 9 N 9.348039 12.813868 15.748206 9.486642 11.058641 10 C 3.851058 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107292 6.372490 2.392313 3.829918 12 C 3.663048 2.940661 6.368656 2.407092 1.449619 13 C 5.014796 2.369919 4.133587 2.419612 2.855133 14 C 3.920877 4.115298 6.398714 2.823903 5.019498 15 C 1.745048 4.151698 7.839003 3.014542 4.311849 16 C 5.234238 1.352251 3.588345 3.734385 3.369549 17 C 6.251306 3.613608 3.610504 2.745975 3.613056 18 C 2.534346 6.247140 9.962937 4.362992 5.656115 19 C 6.542571 2.333216 2.343797 4.864673 4.395159 20 C 7.400023 4.108183 2.353820 4.133915 4.586331 21 C 5.942860 3.576981 5.813164 4.189429 1.340487 22 C 1.715562 6.006577 10.146962 5.111231 5.867902 23 C 7.497686 3.587469 1.341101 4.989527 4.889818 24 C 3.981617 7.622061 11.115766 5.148905 6.606783 25 C 7.097809 5.188777 6.301243 4.032973 2.089253 26 C 4.705642 8.724178 12.422788 6.530640 7.789062 27 C 4.968936 8.020893 11.039545 4.835877 6.609373 28 C 6.079628 9.992360 13.521553 7.446481 8.794833 29 C 6.287198 9.382036 12.256411 6.007832 7.765114 30 C 6.759446 10.288413 13.446882 7.222841 8.784894 31 C 8.190483 11.681284 14.707465 8.451262 10.023127 32 H 2.775283 2.360237 6.080115 3.304466 4.075740 33 H 3.334506 3.904175 7.419204 2.568650 2.075250 34 H 3.346038 2.317240 6.386481 3.352831 2.059631 35 H 4.387968 4.966464 6.945146 2.534411 5.202439 36 H 4.787591 3.924931 5.467809 3.116334 5.151491 37 H 3.827556 4.629308 7.092720 3.850254 5.928582 38 H 5.212905 4.584284 6.350723 0.972466 2.488871 39 H 6.458443 4.491683 4.493320 2.328601 3.847676 40 H 6.948984 2.570443 2.608375 5.836208 5.085355 41 H 8.352842 5.191097 2.597624 4.752809 5.391957 42 H 5.822940 3.152839 5.825003 4.845579 2.128035 43 H 2.452448 6.815651 11.105687 6.150793 6.683388 44 H 8.043861 6.190836 6.756454 4.633730 3.130107 45 H 4.439306 8.714743 12.667098 7.041133 8.081545 46 H 4.898184 7.387382 10.111353 3.882185 5.891547 47 H 6.780267 10.858742 14.518106 8.493267 9.731316 48 H 7.108246 9.845519 12.366823 6.148311 8.026231 6 7 8 9 10 6 N 0.000000 7 N 5.130251 0.000000 8 N 6.979980 2.254793 0.000000 9 N 7.612547 10.697898 12.767904 0.000000 10 C 3.203381 2.980933 4.424064 10.334273 0.000000 11 C 2.491426 4.471351 5.864643 10.046161 1.558375 12 C 3.551074 2.430196 3.603350 10.353239 1.548997 13 C 4.652166 3.361884 4.203278 11.780232 1.536037 14 C 3.034521 5.407036 6.926087 10.127908 2.553815 15 C 1.297424 4.929537 6.487617 8.869556 2.546984 16 C 5.509462 4.205428 4.389563 12.885800 2.574306 17 C 5.475742 3.644349 4.509895 12.167566 2.548410 18 C 1.379284 6.027028 7.802504 6.864833 4.411184 19 C 6.842339 5.099630 4.859973 14.184185 3.864219 20 C 6.815255 4.634752 4.967857 13.523799 3.842657 21 C 6.049070 2.199935 1.323606 12.300811 3.533911 22 C 2.314160 6.502284 7.984993 7.766154 4.791659 23 C 7.380635 5.253430 5.111304 14.449633 4.328432 24 C 2.458210 6.738648 8.669565 5.389340 5.515957 25 C 6.440656 1.321884 1.355362 11.802697 4.085026 26 C 3.736021 7.974233 9.821104 4.831787 6.818797 27 C 2.841324 6.461755 8.566186 4.832345 5.546838 28 C 4.873828 8.820931 10.747532 3.509327 7.912047 29 C 4.223921 7.475501 9.609652 3.509790 6.841011 30 C 5.069627 8.599500 10.652005 2.595179 7.922532 31 C 6.470769 9.730475 11.798620 1.159993 9.244015 32 H 3.327947 4.961075 5.978733 10.940126 2.140770 33 H 2.963653 2.720364 4.198934 9.368025 2.164684 34 H 3.990798 3.305019 3.917095 10.997474 2.197733 35 H 2.808366 5.334550 7.110462 9.347126 2.829927 36 H 4.068580 5.512340 6.830466 11.091600 2.771296 37 H 3.275023 6.411624 7.883642 10.194421 3.500352 38 H 3.769346 1.992633 4.082483 9.652573 1.934928 39 H 5.246931 3.539986 4.826387 11.463827 2.713404 40 H 7.577858 5.922458 5.387637 15.027215 4.725769 41 H 7.554737 5.218238 5.569314 13.929798 4.711392 42 H 6.375004 3.227743 2.152822 12.896866 3.924958 43 H 3.356717 7.350398 8.732385 7.730775 5.807815 44 H 7.161883 2.101101 2.150388 12.001364 4.923956 45 H 4.091004 8.430848 10.131158 5.633760 7.126028 46 H 2.472409 5.646680 7.817568 5.650009 4.744172 47 H 5.836494 9.801966 11.669125 3.492051 8.899937 48 H 4.856340 7.560008 9.748400 3.492512 7.154000 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910887 3.075545 0.000000 15 C 1.507525 2.900562 3.870910 2.495294 0.000000 16 C 3.166980 3.088385 1.393891 3.838002 4.492071 17 C 3.567053 3.638482 1.394848 3.628292 4.912633 18 C 3.672783 4.411552 5.890143 4.293267 2.217670 19 C 4.447794 4.387818 2.448942 4.861064 5.831811 20 C 4.744624 4.798023 2.438513 4.689426 6.168582 21 C 4.829758 2.528396 3.456375 6.032840 5.414021 22 C 3.915461 4.551055 6.181978 4.770540 2.436318 23 C 5.075505 5.073326 2.792495 5.193703 6.529362 24 C 4.941009 5.523376 7.021051 5.352715 3.585949 25 C 5.612393 3.475148 4.082742 6.531262 6.171745 26 C 6.160046 6.702889 8.326528 6.588476 4.722504 27 C 5.225865 5.710058 7.008854 5.442161 4.126441 28 C 7.353916 7.816514 9.424267 7.674038 5.972482 29 C 6.587248 6.980419 8.277331 6.710038 5.511135 30 C 7.538295 7.938140 9.403702 7.727685 6.302803 31 C 8.919002 9.261767 10.705433 9.041685 7.719909 32 H 1.093369 2.820463 2.635083 2.149385 2.110277 33 H 2.842349 1.091645 3.462445 4.184150 2.624527 34 H 2.746419 1.088996 2.863242 4.224679 3.072354 35 H 2.167545 4.191451 3.541558 1.090542 2.755587 36 H 2.171109 4.245532 2.704406 1.092563 3.447502 37 H 2.163677 4.706014 4.018101 1.092474 2.726292 38 H 3.224470 2.424235 2.713678 3.780692 3.754829 39 H 3.754641 3.880232 2.130405 3.633786 4.938856 40 H 5.160701 5.067994 3.424296 5.641633 6.474509 41 H 5.625684 5.706026 3.422494 5.392183 7.024255 42 H 4.987938 2.864167 3.752753 6.272062 5.569097 43 H 4.950316 5.421670 7.181543 5.813791 3.495957 44 H 6.467528 4.458257 4.880726 7.254564 7.021144 45 H 6.338561 6.920618 8.607335 6.861661 4.845966 46 H 4.582873 5.062864 6.147755 4.727703 3.726422 47 H 8.289244 8.742255 10.415552 8.629905 6.866061 48 H 7.054415 7.379925 8.513121 7.064603 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796698 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512201 4.146556 6.839000 4.231633 4.779643 22 C 6.655547 7.280629 1.367524 8.010968 8.550807 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900534 7.769766 1.475712 9.254053 9.142608 25 C 4.684410 4.172335 7.311601 5.295875 4.835189 26 C 9.124105 9.134301 2.510020 10.489381 10.501548 27 C 8.073701 7.529183 2.484021 9.380169 8.907308 28 C 10.313387 10.123053 3.780481 11.671354 11.503164 29 C 9.392483 8.694714 3.763646 10.680731 10.061186 30 C 10.434967 9.928162 4.269690 11.759688 11.305397 31 C 11.782699 11.147537 5.704853 13.092402 12.514308 32 H 2.751624 3.851097 4.310075 3.981719 4.821322 33 H 4.138236 4.472320 3.619668 5.461278 5.724287 34 H 2.923686 4.160099 4.698744 4.202654 5.157683 35 H 4.564415 3.834103 4.110043 5.586300 4.990240 36 H 3.375753 3.006476 5.356515 4.162720 3.855286 37 H 4.557361 4.631769 4.321669 5.525819 5.585519 38 H 3.997473 2.872397 4.913039 5.045477 4.186753 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413416 4.633178 7.090522 4.059939 5.146649 43 H 7.572833 8.317697 2.212357 8.917992 9.575038 44 H 5.568888 4.711376 8.037524 6.063888 5.265430 45 H 9.262027 9.535381 2.740327 10.627913 10.875472 46 H 7.296742 6.558376 2.673252 8.561048 7.928145 47 H 11.252750 11.158061 4.654798 12.618373 12.535889 48 H 9.717813 8.765428 4.630817 10.952213 10.099587 21 22 23 24 25 21 C 0.000000 22 C 6.887818 0.000000 23 C 4.793390 8.844272 0.000000 24 C 7.842934 2.537896 9.783398 0.000000 25 C 2.091282 7.716032 5.337619 8.015665 0.000000 26 C 8.968615 3.031574 11.090637 1.400532 9.218907 27 C 7.911806 3.763486 9.721582 1.400280 7.722727 28 C 9.999059 4.411666 12.189178 2.421699 10.037897 29 C 9.059582 4.946478 10.951927 2.422017 8.677961 30 C 10.040983 5.207937 12.127682 2.794162 9.793558 31 C 11.272975 6.619143 13.399376 4.229348 10.874132 32 H 4.832722 4.221108 4.846581 5.693976 5.970467 33 H 3.238966 3.841543 6.110550 4.617376 3.884531 34 H 2.644535 4.519198 5.146443 5.957294 4.136238 35 H 6.343405 4.880606 5.735329 4.918557 6.513540 36 H 6.019881 5.791776 4.337562 6.413327 6.495714 37 H 6.910553 4.657027 5.955686 5.393441 7.551912 38 H 3.704668 5.656219 5.087389 5.588671 3.184508 39 H 4.595874 7.261575 3.369160 7.389750 4.182912 40 H 4.722145 8.516184 2.161388 9.973691 6.026444 41 H 5.584071 9.420614 2.144251 9.811962 5.309001 42 H 1.080325 6.935576 4.875474 8.213575 3.150641 43 H 7.626834 1.079885 9.814521 2.942677 8.520611 44 H 3.135540 8.553120 5.900946 8.605729 1.080410 45 H 9.184307 2.744571 11.344299 2.162199 9.659368 46 H 7.222014 4.025506 8.807298 2.146580 6.913788 47 H 10.899206 5.074821 13.184701 3.404353 11.000445 48 H 9.326952 5.884771 11.093176 3.404988 8.707393 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803838 6.149328 8.073743 7.527796 8.391041 33 H 5.757508 4.828261 6.832143 6.066852 6.965461 34 H 7.023457 6.362546 8.230722 7.672633 8.517374 35 H 6.212366 4.762256 7.163726 5.942821 7.048783 36 H 7.669810 6.423035 8.738870 7.661712 8.736511 37 H 6.492496 5.654644 7.606937 6.901271 7.786391 38 H 6.948151 5.177787 7.789817 6.254130 7.489406 39 H 8.782788 6.971155 9.663788 8.044021 9.336552 40 H 11.151005 10.207375 12.381711 11.535195 12.558740 41 H 11.193706 9.449226 12.122563 10.524482 11.819390 42 H 9.270926 8.448458 10.383559 9.653849 10.558180 43 H 2.929471 4.299334 4.257900 5.300035 5.282889 44 H 9.812724 8.162251 10.524431 8.998380 10.153221 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279845 3.311396 0.000000 34 H 9.881678 2.593493 1.778245 0.000000 35 H 8.298128 3.058454 4.283806 4.731123 0.000000 36 H 10.024210 2.492585 4.743928 4.530571 1.775881 37 H 9.105287 2.474359 4.898116 4.856641 1.774419 38 H 8.656416 4.034876 2.572676 3.479111 3.481537 39 H 10.486957 4.307018 4.508504 4.617238 3.520187 40 H 13.918168 4.511759 6.141408 4.678057 6.461810 41 H 12.964742 5.797325 6.571428 6.157491 5.546204 42 H 11.838411 4.756439 3.632064 2.540608 6.742296 43 H 6.622803 5.156437 4.671897 5.293441 5.938710 44 H 11.138621 6.907509 4.774800 5.187903 7.120403 45 H 4.583631 6.828212 6.012157 7.076335 6.644633 46 H 4.597356 5.589826 4.283277 5.827580 3.960691 47 H 2.675805 8.947585 7.746702 9.088736 8.163800 48 H 2.675811 8.059967 6.517618 8.175698 6.188131 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980087 4.815713 0.000000 39 H 3.152589 4.691504 2.393574 0.000000 40 H 4.970527 6.179378 6.022949 4.948347 0.000000 41 H 4.520273 6.286902 4.733697 2.493945 4.298062 42 H 6.245939 7.042918 4.522043 5.253982 4.318823 43 H 6.830358 5.623642 6.644701 8.319403 9.355934 44 H 7.183440 8.308052 3.708356 4.557511 6.825378 45 H 7.949715 6.655156 7.500089 9.294508 11.201771 46 H 5.631560 5.100213 4.219228 5.944297 9.440559 47 H 9.706794 8.492890 8.836079 10.724626 13.291471 48 H 7.932133 7.348987 6.309536 8.009282 11.863960 41 42 43 44 45 41 H 0.000000 42 H 6.041800 0.000000 43 H 10.463816 7.606630 0.000000 44 H 5.539596 4.166563 9.360682 0.000000 45 H 11.637223 9.364718 2.295275 10.334913 0.000000 46 H 8.426094 7.827917 4.765966 7.323235 4.294920 47 H 13.175583 11.237105 4.714674 11.497235 2.454835 48 H 10.460046 10.014790 6.315965 8.904601 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9297518449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8876349255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2790 2490. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000572 -0.000003445 -0.000002294 2 9 0.000000406 -0.000002213 -0.000000319 3 9 -0.000000252 0.000001933 0.000000467 4 8 -0.000000301 0.000001622 0.000000732 5 7 0.000000059 -0.000000912 0.000003244 6 7 0.000000007 -0.000000285 -0.000001594 7 7 -0.000000143 0.000000407 0.000003805 8 7 0.000000540 -0.000000898 0.000005837 9 7 -0.000000265 0.000001905 -0.000000589 10 6 0.000000056 0.000000170 0.000000028 11 6 0.000000043 -0.000000451 -0.000001848 12 6 0.000000361 -0.000001353 0.000001625 13 6 -0.000000078 0.000000733 0.000000258 14 6 -0.000000299 0.000001180 -0.000003080 15 6 0.000000128 -0.000001184 -0.000001830 16 6 -0.000000013 -0.000000576 -0.000000068 17 6 -0.000000390 0.000002398 0.000000585 18 6 0.000000311 -0.000001556 -0.000001700 19 6 0.000000095 -0.000000101 0.000000050 20 6 -0.000000513 0.000002780 0.000000678 21 6 0.000000302 -0.000001403 0.000004358 22 6 0.000000533 -0.000003292 -0.000002216 23 6 -0.000000335 0.000001654 0.000000365 24 6 0.000000100 -0.000000814 -0.000001506 25 6 0.000000002 0.000000690 0.000005576 26 6 0.000000265 -0.000001739 -0.000002018 27 6 -0.000000146 0.000000936 -0.000000891 28 6 0.000000137 -0.000000951 -0.000001894 29 6 -0.000000171 0.000001512 -0.000000512 30 6 -0.000000001 0.000000631 -0.000001124 31 6 -0.000000560 0.000001303 -0.000000623 32 1 0.000000130 -0.000001336 -0.000002167 33 1 0.000000300 -0.000001406 0.000001642 34 1 0.000000435 -0.000002565 0.000001103 35 1 -0.000000428 0.000002182 -0.000002731 36 1 -0.000000385 0.000001740 -0.000003064 37 1 -0.000000214 0.000000698 -0.000004448 38 1 -0.000000271 0.000001786 0.000001919 39 1 -0.000000599 0.000003276 0.000000732 40 1 0.000000194 -0.000001137 -0.000000192 41 1 -0.000000686 0.000004148 0.000000926 42 1 0.000000621 -0.000002852 0.000003726 43 1 0.000000729 -0.000004406 -0.000002332 44 1 -0.000000166 0.000001589 0.000006546 45 1 0.000000465 -0.000003047 -0.000002568 46 1 -0.000000305 0.000001604 -0.000000480 47 1 0.000000253 -0.000001815 -0.000002114 48 1 -0.000000525 0.000002861 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000104 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 100 129 DE= 2.09D-11 DEPred=-1.55D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00304 0.00547 0.00638 0.00677 Eigenvalues --- 0.00809 0.00974 0.01214 0.01522 0.01677 Eigenvalues --- 0.01797 0.01890 0.01966 0.02079 0.02100 Eigenvalues --- 0.02151 0.02162 0.02193 0.02197 0.02205 Eigenvalues --- 0.02211 0.02226 0.02248 0.02256 0.02271 Eigenvalues --- 0.02284 0.02288 0.02302 0.02324 0.02472 Eigenvalues --- 0.02525 0.02697 0.03204 0.03931 0.04614 Eigenvalues --- 0.04971 0.05231 0.05504 0.05600 0.05618 Eigenvalues --- 0.05717 0.05983 0.06369 0.06677 0.06937 Eigenvalues --- 0.07855 0.08495 0.08516 0.09331 0.12449 Eigenvalues --- 0.14705 0.15308 0.15642 0.15893 0.15975 Eigenvalues --- 0.15995 0.16000 0.16005 0.16012 0.16013 Eigenvalues --- 0.16069 0.16103 0.16178 0.16442 0.17227 Eigenvalues --- 0.17890 0.19152 0.21992 0.22048 0.22517 Eigenvalues --- 0.22846 0.22973 0.23230 0.24001 0.24076 Eigenvalues --- 0.24520 0.24829 0.24941 0.25131 0.25281 Eigenvalues --- 0.25829 0.25967 0.26296 0.27000 0.27538 Eigenvalues --- 0.28725 0.29668 0.30095 0.31926 0.32109 Eigenvalues --- 0.32782 0.33594 0.34438 0.34521 0.34545 Eigenvalues --- 0.34661 0.34705 0.34999 0.35165 0.35389 Eigenvalues --- 0.35491 0.35557 0.35597 0.35672 0.35742 Eigenvalues --- 0.35768 0.35921 0.36060 0.36116 0.36839 Eigenvalues --- 0.38812 0.40712 0.42071 0.42587 0.43170 Eigenvalues --- 0.43486 0.44014 0.45233 0.45751 0.46139 Eigenvalues --- 0.46770 0.46915 0.47589 0.47751 0.47941 Eigenvalues --- 0.48572 0.49290 0.50182 0.50595 0.52151 Eigenvalues --- 0.52617 0.53691 0.55444 0.56349 0.61320 Eigenvalues --- 0.64613 0.66617 1.29351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.42794540D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27065 0.72935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 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0.00000 0.00000 0.00001 1.20082 D44 -0.90638 0.00000 0.00000 0.00000 0.00001 -0.90638 D45 -0.88802 0.00000 0.00000 0.00000 0.00000 -0.88802 D46 -2.97217 0.00000 0.00000 0.00000 0.00000 -2.97217 D47 1.20382 0.00000 0.00000 0.00000 0.00000 1.20383 D48 -3.07152 0.00000 0.00001 0.00000 0.00001 -3.07151 D49 0.06362 0.00000 0.00001 0.00000 0.00002 0.06364 D50 1.14880 0.00000 0.00001 0.00000 0.00001 1.14881 D51 -1.99924 0.00000 0.00002 0.00000 0.00002 -1.99923 D52 -0.96990 0.00000 0.00001 0.00000 0.00001 -0.96988 D53 2.16525 0.00000 0.00001 0.00000 0.00002 2.16526 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07252 0.00000 -0.00000 0.00000 -0.00000 -1.07252 D58 3.10829 0.00000 -0.00000 0.00000 -0.00000 3.10829 D59 1.02060 0.00000 -0.00000 0.00000 -0.00000 1.02060 D60 -3.12414 -0.00000 -0.00000 0.00000 -0.00000 -3.12414 D61 1.05667 -0.00000 -0.00000 0.00000 -0.00000 1.05667 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0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 -0.00000 -0.00001 0.00000 -0.00001 -2.92632 D90 0.21691 -0.00000 -0.00001 0.00000 -0.00001 0.21690 D91 0.22995 -0.00000 -0.00002 0.00000 -0.00001 0.22994 D92 -2.91001 -0.00000 -0.00002 0.00000 -0.00001 -2.91002 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 0.00000 -0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 -0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 -0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.010973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701316 2.596194 2 9 0 -3.549689 -0.999818 1.766529 3 9 0 -6.991861 -0.956861 -1.398979 4 8 0 -0.814831 0.236484 -1.265645 5 7 0 -2.119187 2.019124 0.700686 6 7 0 1.555772 -1.052693 0.249863 7 7 0 -1.848927 2.725765 -0.421580 8 7 0 -3.658769 3.572140 0.623509 9 7 0 8.633149 0.990313 -1.670482 10 6 0 -1.514148 -0.222369 -0.134586 11 6 0 -0.878716 -1.580857 0.288817 12 6 0 -1.367182 0.817513 1.004026 13 6 0 -2.998761 -0.433023 -0.467692 14 6 0 -0.818945 -2.561855 -0.886566 15 6 0 0.489499 -1.408403 0.897815 16 6 0 -3.943044 -0.806088 0.487340 17 6 0 -3.470912 -0.247492 -1.767019 18 6 0 2.659023 -0.984270 1.074836 19 6 0 -5.286139 -0.988402 0.208161 20 6 0 -4.810070 -0.419795 -2.100276 21 6 0 -3.203789 2.529749 1.300523 22 6 0 2.417582 -1.300376 2.383235 23 6 0 -5.695397 -0.787346 -1.100651 24 6 0 3.954073 -0.573986 0.498435 25 6 0 -2.799267 3.644586 -0.421964 26 6 0 5.152260 -0.726566 1.207347 27 6 0 3.990505 -0.017033 -0.785800 28 6 0 6.357689 -0.323868 0.655583 29 6 0 5.190537 0.387166 -1.349133 30 6 0 6.379749 0.236121 -0.627250 31 6 0 7.625947 0.652938 -1.204322 32 1 0 -1.530207 -1.997645 1.061671 33 1 0 -0.313031 1.081601 1.107522 34 1 0 -1.735202 0.429371 1.952614 35 1 0 -0.160318 -2.178862 -1.666827 36 1 0 -1.815097 -2.714643 -1.308504 37 1 0 -0.436390 -3.527072 -0.546704 38 1 0 -1.012707 1.183292 -1.366096 39 1 0 -2.758105 0.033325 -2.532451 40 1 0 -5.983042 -1.274861 0.985299 41 1 0 -5.163974 -0.273335 -3.113409 42 1 0 -3.613143 2.120626 2.212745 43 1 0 3.102496 -1.307196 3.218099 44 1 0 -2.866893 4.390558 -1.200577 45 1 0 5.152772 -1.174185 2.194898 46 1 0 3.064220 0.097100 -1.336124 47 1 0 7.280696 -0.446796 1.210491 48 1 0 5.210196 0.820056 -2.342823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599890 4.266376 6.292659 0.000000 5 N 5.073723 3.506617 6.083423 2.957297 0.000000 6 N 2.560114 5.326237 8.705739 3.094915 4.810886 7 N 5.960630 4.643315 6.400532 2.824592 1.353463 8 N 7.159221 4.713935 5.975936 4.773205 2.188179 9 N 9.348039 12.813868 15.748211 9.486648 11.058645 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372485 2.392313 3.829918 12 C 3.663051 2.940653 6.368662 2.407092 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920876 4.115317 6.398708 2.823901 5.019498 15 C 1.745048 4.151704 7.838999 3.014546 4.311849 16 C 5.234237 1.352251 3.588345 3.734385 3.369539 17 C 6.251301 3.613608 3.610504 2.745975 3.613070 18 C 2.534346 6.247142 9.962935 4.362998 5.656117 19 C 6.542568 2.333216 2.343797 4.864673 4.395153 20 C 7.400016 4.108183 2.353820 4.133915 4.586346 21 C 5.942854 3.576961 5.813196 4.189439 1.340487 22 C 1.715562 6.006578 10.146958 5.111238 5.867906 23 C 7.497681 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622062 11.115765 5.148911 6.606785 25 C 7.097815 5.188749 6.301247 4.032981 2.089253 26 C 4.705642 8.724177 12.422787 6.530645 7.789060 27 C 4.968936 8.020896 11.039548 4.835884 6.609380 28 C 6.079628 9.992360 13.521553 7.446486 8.794832 29 C 6.287199 9.382038 12.256416 6.007838 7.765121 30 C 6.759446 10.288414 13.446885 7.222847 8.784897 31 C 8.190483 11.681284 14.707469 8.451268 10.023131 32 H 2.775282 2.360252 6.080106 3.304466 4.075738 33 H 3.334517 3.904171 7.419208 2.568646 2.075251 34 H 3.346033 2.317233 6.386492 3.352831 2.059631 35 H 4.387967 4.966480 6.945143 2.534410 5.202440 36 H 4.787589 3.924953 5.467802 3.116331 5.151491 37 H 3.827553 4.629329 7.092711 3.850253 5.928582 38 H 5.212915 4.584276 6.350718 0.972466 2.488875 39 H 6.458438 4.491683 4.493319 2.328601 3.847699 40 H 6.948982 2.570443 2.608375 5.836208 5.085344 41 H 8.352835 5.191097 2.597624 4.752809 5.391978 42 H 5.822927 3.152825 5.825051 4.845590 2.128035 43 H 2.452447 6.815651 11.105682 6.150801 6.683393 44 H 8.043869 6.190806 6.756450 4.633737 3.130106 45 H 4.439305 8.714742 12.667095 7.041138 8.081540 46 H 4.898186 7.387386 10.111357 3.882194 5.891560 47 H 6.780267 10.858740 14.518105 8.493272 9.731313 48 H 7.108246 9.845521 12.366829 6.148318 8.026242 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979980 2.254793 0.000000 9 N 7.612547 10.697920 12.767908 0.000000 10 C 3.203381 2.980929 4.424071 10.334274 0.000000 11 C 2.491426 4.471350 5.864647 10.046161 1.558375 12 C 3.551069 2.430197 3.603350 10.353236 1.548997 13 C 4.652166 3.361873 4.203292 11.780235 1.536037 14 C 3.034522 5.407032 6.926097 10.127908 2.553815 15 C 1.297424 4.929542 6.487617 8.869556 2.546984 16 C 5.509463 4.205407 4.389560 12.885802 2.574306 17 C 5.475739 3.644351 4.509934 12.167571 2.548410 18 C 1.379284 6.027042 7.802504 6.864834 4.411185 19 C 6.842340 5.099611 4.859978 14.184188 3.864219 20 C 6.815252 4.634753 4.967901 13.523804 3.842657 21 C 6.049066 2.199935 1.323606 12.300807 3.533919 22 C 2.314160 6.502299 7.984991 7.766154 4.791662 23 C 7.380634 5.253420 5.111331 14.449638 4.328432 24 C 2.458210 6.738664 8.669565 5.389341 5.515958 25 C 6.440663 1.321884 1.355362 11.802716 4.085028 26 C 3.736022 7.974247 9.821098 4.831787 6.818797 27 C 2.841323 6.461777 8.566195 4.832345 5.546841 28 C 4.873828 8.820947 10.747527 3.509326 7.912047 29 C 4.223920 7.475524 9.609662 3.509791 6.841014 30 C 5.069627 8.599520 10.652007 2.595179 7.922534 31 C 6.470769 9.730496 11.798624 1.159993 9.244017 32 H 3.327947 4.961070 5.978734 10.940127 2.140769 33 H 2.963649 2.720369 4.198930 9.368019 2.164683 34 H 3.990788 3.305019 3.917093 10.997463 2.197734 35 H 2.808367 5.334549 7.110473 9.347125 2.829927 36 H 4.068580 5.512333 6.830478 11.091600 2.771296 37 H 3.275024 6.411621 7.883650 10.194420 3.500352 38 H 3.769355 1.992636 4.082495 9.652587 1.934928 39 H 5.246927 3.540001 4.826436 11.463834 2.713404 40 H 7.577859 5.922434 5.387630 15.027217 4.725769 41 H 7.554733 5.218245 5.569370 13.929805 4.711392 42 H 6.374994 3.227743 2.152822 12.896851 3.924968 43 H 3.356717 7.350417 8.732383 7.730776 5.807818 44 H 7.161894 2.101101 2.150388 12.001394 4.923957 45 H 4.091006 8.430858 10.131146 5.633759 7.126028 46 H 2.472407 5.646705 7.817585 5.650009 4.744176 47 H 5.836495 9.801980 11.669116 3.492051 8.899937 48 H 4.856339 7.560034 9.748417 3.492512 7.154003 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838011 4.492072 17 C 3.567044 3.638490 1.394848 3.628278 4.912628 18 C 3.672783 4.411549 5.890144 4.293266 2.217670 19 C 4.447796 4.387818 2.448942 4.861070 5.831810 20 C 4.744616 4.798031 2.438513 4.689413 6.168576 21 C 4.829762 2.528396 3.456391 6.032849 5.414018 22 C 3.915461 4.551056 6.181978 4.770538 2.436318 23 C 5.075500 5.073331 2.792495 5.193698 6.529359 24 C 4.941009 5.523373 7.021052 5.352714 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171749 26 C 6.160047 6.702883 8.326528 6.588478 4.722505 27 C 5.225864 5.710057 7.008858 5.442158 4.126441 28 C 7.353917 7.816508 9.424268 7.674040 5.972483 29 C 6.587247 6.980418 8.277334 6.710035 5.511135 30 C 7.538295 7.938137 9.403705 7.727685 6.302803 31 C 8.919002 9.261763 10.705436 9.041685 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184149 2.624529 34 H 2.746417 1.088995 2.863247 4.224678 3.072346 35 H 2.167545 4.191449 3.541560 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780690 3.754837 39 H 3.754629 3.880243 2.130405 3.633763 4.938849 40 H 5.160705 5.067992 3.424296 5.641643 6.474510 41 H 5.625673 5.706037 3.422494 5.392163 7.024248 42 H 4.987943 2.864166 3.752777 6.272073 5.569090 43 H 4.950316 5.421672 7.181544 5.813789 3.495957 44 H 6.467530 4.458257 4.880722 7.254567 7.021151 45 H 6.338562 6.920610 8.607334 6.861666 4.845967 46 H 4.582872 5.062867 6.147760 4.727697 3.726421 47 H 8.289245 8.742248 10.415552 8.629908 6.866062 48 H 7.054414 7.379926 8.513125 7.064598 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796697 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512203 4.146593 6.838994 4.231645 4.779684 22 C 6.655546 7.280627 1.367524 8.010966 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900535 7.769767 1.475712 9.254054 9.142608 25 C 4.684395 4.172355 7.311611 5.295862 4.835209 26 C 9.124105 9.134301 2.510020 10.489380 10.501548 27 C 8.073704 7.529186 2.484021 9.380172 8.907311 28 C 10.313387 10.123055 3.780481 11.671355 11.503165 29 C 9.392486 8.694718 3.763646 10.680735 10.061191 30 C 10.434968 9.928166 4.269690 11.759689 11.305401 31 C 11.782700 11.147542 5.704853 13.092405 12.514313 32 H 2.751626 3.851086 4.310075 3.981717 4.821309 33 H 4.138235 4.472325 3.619668 5.461278 5.724292 34 H 2.923688 4.160108 4.698733 4.202659 5.157694 35 H 4.564424 3.834093 4.110043 5.586306 4.990230 36 H 3.375765 3.006458 5.356515 4.162728 3.855268 37 H 4.557370 4.631754 4.321668 5.525824 5.585503 38 H 3.997466 2.872395 4.913052 5.045469 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413432 4.633221 7.090507 4.059966 5.146701 43 H 7.572832 8.317696 2.212357 8.917990 9.575035 44 H 5.568869 4.711391 8.037539 6.063868 5.265443 45 H 9.262026 9.535380 2.740327 10.627911 10.875470 46 H 7.296747 6.558381 2.673252 8.561052 7.928149 47 H 11.252750 11.158063 4.654797 12.618373 12.535890 48 H 9.717817 8.765435 4.630817 10.952218 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793419 8.844269 0.000000 24 C 7.842927 2.537896 9.783398 0.000000 25 C 2.091282 7.716042 5.337622 8.015677 0.000000 26 C 8.968602 3.031573 11.090637 1.400532 9.218915 27 C 7.911808 3.763487 9.721585 1.400280 7.722747 28 C 9.999048 4.411665 12.189178 2.421699 10.037907 29 C 9.059584 4.946479 10.951931 2.422017 8.677983 30 C 10.040978 5.207937 12.127685 2.794162 9.793575 31 C 11.272970 6.619144 13.399380 4.229348 10.874150 32 H 4.832724 4.221108 4.846573 5.693976 5.970465 33 H 3.238961 3.841549 6.110554 4.617373 3.884532 34 H 2.644533 4.519190 5.146453 5.957282 4.136237 35 H 6.343415 4.880605 5.735328 4.918557 6.513546 36 H 6.019895 5.791775 4.337557 6.413327 6.495716 37 H 6.910559 4.657024 5.955679 5.393440 7.551915 38 H 3.704679 5.656233 5.087383 5.588685 3.184517 39 H 4.595917 7.261574 3.369160 7.389751 4.182947 40 H 4.722147 8.516183 2.161388 9.973692 6.026423 41 H 5.584121 9.420610 2.144251 9.811961 5.309032 42 H 1.080325 6.935558 4.875519 8.213559 3.150641 43 H 7.626826 1.079885 9.814518 2.942678 8.520622 44 H 3.135540 8.553134 5.900942 8.605749 1.080410 45 H 9.184289 2.744569 11.344297 2.162199 9.659371 46 H 7.222024 4.025508 8.807303 2.146580 6.913813 47 H 10.899191 5.074821 13.184701 3.404353 11.000453 48 H 9.326959 5.884772 11.093182 3.404988 8.707420 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757502 4.828259 6.832137 6.066849 6.965455 34 H 7.023443 6.362539 8.230708 7.672626 8.517363 35 H 6.212369 4.762252 7.163729 5.942818 7.048782 36 H 7.669812 6.423032 8.738872 7.661709 8.736511 37 H 6.492499 5.654639 7.606939 6.901266 7.786389 38 H 6.948164 5.177804 7.789830 6.254146 7.489421 39 H 8.782789 6.971159 9.663790 8.044026 9.336556 40 H 11.151004 10.207378 12.381711 11.535198 12.558741 41 H 11.193705 9.449229 12.122565 10.524487 11.819394 42 H 9.270902 8.448451 10.383536 9.653842 10.558164 43 H 2.929469 4.299336 4.257899 5.300037 5.282890 44 H 9.812740 8.162279 10.524451 8.998411 10.153248 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279840 3.311401 0.000000 34 H 9.881667 2.593494 1.778245 0.000000 35 H 8.298128 3.058454 4.283802 4.731120 0.000000 36 H 10.024209 2.492585 4.743928 4.530573 1.775881 37 H 9.105285 2.474359 4.898117 4.856639 1.774419 38 H 8.656431 4.034875 2.572678 3.479113 3.481536 39 H 10.486962 4.307004 4.508511 4.617248 3.520167 40 H 13.918169 4.511762 6.141407 4.678061 6.461820 41 H 12.964747 5.797310 6.571435 6.157504 5.546189 42 H 11.838396 4.756444 3.632057 2.540605 6.742306 43 H 6.622804 5.156436 4.671906 5.293434 5.938708 44 H 11.138650 6.907506 4.774802 5.187903 7.120409 45 H 4.583630 6.828213 6.012151 7.076319 6.644639 46 H 4.597356 5.589824 4.283278 5.827577 3.960683 47 H 2.675805 8.947586 7.746695 9.088720 8.163804 48 H 2.675812 8.059966 6.517616 8.175693 6.188125 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815711 0.000000 39 H 3.152560 4.691480 2.393579 0.000000 40 H 4.970540 6.179388 6.022940 4.948347 0.000000 41 H 4.520247 6.286878 4.733697 2.493945 4.298062 42 H 6.245958 7.042927 4.522054 5.254027 4.318840 43 H 6.830356 5.623638 6.644717 8.319402 9.355931 44 H 7.183439 8.308054 3.708363 4.557543 6.825351 45 H 7.949720 6.655163 7.500101 9.294508 11.201769 46 H 5.631554 5.100204 4.219246 5.944302 9.440563 47 H 9.706798 8.492894 8.836092 10.724628 13.291469 48 H 7.932128 7.348979 6.309553 8.009289 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041858 0.000000 43 H 10.463813 7.606610 0.000000 44 H 5.539622 4.166563 9.360700 0.000000 45 H 11.637221 9.364688 2.295270 10.334924 0.000000 46 H 8.426098 7.827919 4.765969 7.323268 4.294920 47 H 13.175584 11.237077 4.714672 11.497252 2.454834 48 H 10.460053 10.014789 6.315968 8.904638 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292495766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871326881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2410 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2382 721. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003465 -0.000002325 2 9 0.000000377 -0.000002257 -0.000000408 3 9 -0.000000369 0.000001994 0.000000455 4 8 -0.000000292 0.000001672 0.000000614 5 7 0.000000271 -0.000000904 0.000003190 6 7 0.000000007 -0.000000427 -0.000001596 7 7 -0.000000037 0.000000542 0.000004238 8 7 0.000000193 -0.000000686 0.000005595 9 7 -0.000000360 0.000001920 -0.000000558 10 6 -0.000000064 0.000000175 0.000000249 11 6 0.000000054 -0.000000390 -0.000001763 12 6 0.000000237 -0.000001268 0.000001503 13 6 -0.000000139 0.000000662 0.000000188 14 6 -0.000000273 0.000001156 -0.000003068 15 6 0.000000178 -0.000001216 -0.000001856 16 6 0.000000162 -0.000000562 -0.000000033 17 6 -0.000000368 0.000002400 0.000000643 18 6 0.000000231 -0.000001519 -0.000001782 19 6 0.000000015 -0.000000167 0.000000024 20 6 -0.000000485 0.000002864 0.000000662 21 6 0.000000475 -0.000001727 0.000004188 22 6 0.000000541 -0.000003241 -0.000002153 23 6 -0.000000243 0.000001583 0.000000403 24 6 0.000000102 -0.000000806 -0.000001558 25 6 0.000000034 0.000000570 0.000005577 26 6 0.000000275 -0.000001765 -0.000002039 27 6 -0.000000180 0.000000906 -0.000000819 28 6 0.000000144 -0.000001071 -0.000001793 29 6 -0.000000289 0.000001594 -0.000000546 30 6 -0.000000115 0.000000612 -0.000001026 31 6 -0.000000243 0.000001349 -0.000000776 32 1 0.000000202 -0.000001390 -0.000002169 33 1 0.000000273 -0.000001482 0.000001613 34 1 0.000000472 -0.000002547 0.000001061 35 1 -0.000000435 0.000002167 -0.000002718 36 1 -0.000000372 0.000001738 -0.000003050 37 1 -0.000000214 0.000000696 -0.000004438 38 1 -0.000000256 0.000001806 0.000001896 39 1 -0.000000584 0.000003379 0.000000796 40 1 0.000000200 -0.000001172 -0.000000184 41 1 -0.000000720 0.000004217 0.000000939 42 1 0.000000540 -0.000002859 0.000003777 43 1 0.000000719 -0.000004362 -0.000002317 44 1 -0.000000155 0.000001633 0.000006566 45 1 0.000000477 -0.000003082 -0.000002599 46 1 -0.000000294 0.000001647 -0.000000456 47 1 0.000000270 -0.000001838 -0.000002147 48 1 -0.000000508 0.000002918 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001808 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 0.000000022 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.64D-11 DEPred=-5.01D-11 R=-3.27D-01 Trust test=-3.27D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00200 0.00304 0.00547 0.00638 0.00677 Eigenvalues --- 0.00809 0.00974 0.01214 0.01522 0.01677 Eigenvalues --- 0.01797 0.01890 0.01966 0.02079 0.02100 Eigenvalues --- 0.02151 0.02162 0.02193 0.02197 0.02205 Eigenvalues --- 0.02211 0.02226 0.02248 0.02256 0.02271 Eigenvalues --- 0.02284 0.02288 0.02302 0.02324 0.02472 Eigenvalues --- 0.02525 0.02697 0.03204 0.03931 0.04614 Eigenvalues --- 0.04971 0.05231 0.05504 0.05600 0.05618 Eigenvalues --- 0.05717 0.05983 0.06369 0.06677 0.06937 Eigenvalues --- 0.07855 0.08495 0.08516 0.09331 0.12449 Eigenvalues --- 0.14705 0.15308 0.15642 0.15893 0.15975 Eigenvalues --- 0.15995 0.16000 0.16005 0.16012 0.16013 Eigenvalues --- 0.16069 0.16103 0.16178 0.16442 0.17227 Eigenvalues --- 0.17890 0.19152 0.21992 0.22048 0.22517 Eigenvalues --- 0.22846 0.22973 0.23230 0.24001 0.24076 Eigenvalues --- 0.24520 0.24829 0.24941 0.25131 0.25281 Eigenvalues --- 0.25829 0.25967 0.26296 0.27000 0.27538 Eigenvalues --- 0.28725 0.29668 0.30095 0.31926 0.32109 Eigenvalues --- 0.32782 0.33594 0.34438 0.34521 0.34545 Eigenvalues --- 0.34661 0.34705 0.34999 0.35165 0.35389 Eigenvalues --- 0.35491 0.35557 0.35597 0.35672 0.35742 Eigenvalues --- 0.35768 0.35921 0.36060 0.36116 0.36839 Eigenvalues --- 0.38812 0.40712 0.42071 0.42587 0.43170 Eigenvalues --- 0.43486 0.44014 0.45233 0.45751 0.46139 Eigenvalues --- 0.46770 0.46915 0.47589 0.47751 0.47941 Eigenvalues --- 0.48572 0.49290 0.50182 0.50595 0.52151 Eigenvalues --- 0.52617 0.53691 0.55444 0.56349 0.61320 Eigenvalues --- 0.64613 0.66617 1.29351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.50244160D-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: 0.92229 0.07771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 -0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 -0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 -0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.524119D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701312 2.596195 2 9 0 -3.549689 -0.999818 1.766529 3 9 0 -6.991859 -0.956868 -1.398982 4 8 0 -0.814831 0.236488 -1.265643 5 7 0 -2.119190 2.019126 0.700687 6 7 0 1.555773 -1.052691 0.249864 7 7 0 -1.848931 2.725767 -0.421579 8 7 0 -3.658775 3.572138 0.623509 9 7 0 8.633153 0.990305 -1.670484 10 6 0 -1.514149 -0.222367 -0.134585 11 6 0 -0.878715 -1.580854 0.288818 12 6 0 -1.367184 0.817516 1.004028 13 6 0 -2.998761 -0.433022 -0.467692 14 6 0 -0.818944 -2.561851 -0.886566 15 6 0 0.489500 -1.408399 0.897816 16 6 0 -3.943044 -0.806089 0.487339 17 6 0 -3.470911 -0.247492 -1.767019 18 6 0 2.659024 -0.984268 1.074836 19 6 0 -5.286138 -0.988405 0.208160 20 6 0 -4.810069 -0.419797 -2.100277 21 6 0 -3.203794 2.529748 1.300523 22 6 0 2.417583 -1.300373 2.383235 23 6 0 -5.695396 -0.787350 -1.100653 24 6 0 3.954074 -0.573986 0.498435 25 6 0 -2.799272 3.644586 -0.421964 26 6 0 5.152262 -0.726569 1.207345 27 6 0 3.990506 -0.017031 -0.785800 28 6 0 6.357691 -0.323873 0.655581 29 6 0 5.190539 0.387166 -1.349133 30 6 0 6.379751 0.236117 -0.627251 31 6 0 7.625950 0.652931 -1.204323 32 1 0 -1.530206 -1.997642 1.061672 33 1 0 -0.313033 1.081605 1.107524 34 1 0 -1.735204 0.429373 1.952615 35 1 0 -0.160317 -2.178859 -1.666827 36 1 0 -1.815097 -2.714640 -1.308503 37 1 0 -0.436388 -3.527069 -0.546704 38 1 0 -1.012708 1.183296 -1.366094 39 1 0 -2.758104 0.033327 -2.532450 40 1 0 -5.983042 -1.274865 0.985297 41 1 0 -5.163972 -0.273338 -3.113411 42 1 0 -3.613148 2.120625 2.212745 43 1 0 3.102497 -1.307194 3.218099 44 1 0 -2.866899 4.390558 -1.200577 45 1 0 5.152773 -1.174190 2.194896 46 1 0 3.064221 0.097105 -1.336123 47 1 0 7.280698 -0.446804 1.210488 48 1 0 5.210198 0.820057 -2.342822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599889 4.266376 6.292658 0.000000 5 N 5.073723 3.506617 6.083424 2.957297 0.000000 6 N 2.560114 5.326238 8.705739 3.094916 4.810889 7 N 5.960630 4.643315 6.400533 2.824591 1.353463 8 N 7.159222 4.713934 5.975936 4.773204 2.188179 9 N 9.348039 12.813871 15.748213 9.486651 11.058653 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372484 2.392313 3.829918 12 C 3.663051 2.940653 6.368662 2.407092 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855133 14 C 3.920876 4.115316 6.398705 2.823902 5.019498 15 C 1.745048 4.151704 7.838998 3.014546 4.311850 16 C 5.234237 1.352251 3.588345 3.734384 3.369539 17 C 6.251301 3.613608 3.610504 2.745974 3.613071 18 C 2.534346 6.247144 9.962935 4.362999 5.656120 19 C 6.542568 2.333216 2.343797 4.864673 4.395154 20 C 7.400016 4.108183 2.353820 4.133914 4.586346 21 C 5.942855 3.576960 5.813197 4.189439 1.340487 22 C 1.715562 6.006580 10.146958 5.111238 5.867908 23 C 7.497681 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622064 11.115766 5.148912 6.606790 25 C 7.097815 5.188748 6.301248 4.032981 2.089253 26 C 4.705642 8.724179 12.422787 6.530647 7.789066 27 C 4.968936 8.020898 11.039549 4.835886 6.609385 28 C 6.079628 9.992362 13.521554 7.446488 8.794839 29 C 6.287199 9.382040 12.256417 6.007841 7.765128 30 C 6.759446 10.288416 13.446886 7.222850 8.784904 31 C 8.190483 11.681287 14.707471 8.451271 10.023139 32 H 2.775282 2.360252 6.080106 3.304466 4.075738 33 H 3.334517 3.904171 7.419209 2.568646 2.075250 34 H 3.346033 2.317234 6.386493 3.352831 2.059631 35 H 4.387967 4.966479 6.945140 2.534411 5.202440 36 H 4.787590 3.924952 5.467799 3.116331 5.151491 37 H 3.827553 4.629329 7.092708 3.850254 5.928581 38 H 5.212914 4.584276 6.350719 0.972466 2.488875 39 H 6.458438 4.491683 4.493319 2.328601 3.847699 40 H 6.948983 2.570443 2.608375 5.836208 5.085345 41 H 8.352834 5.191097 2.597624 4.752809 5.391978 42 H 5.822928 3.152824 5.825051 4.845589 2.128035 43 H 2.452447 6.815653 11.105683 6.150801 6.683396 44 H 8.043869 6.190805 6.756451 4.633737 3.130106 45 H 4.439305 8.714744 12.667095 7.041140 8.081546 46 H 4.898186 7.387388 10.111358 3.882196 5.891563 47 H 6.780267 10.858743 14.518106 8.493274 9.731321 48 H 7.108246 9.845524 12.366831 6.148321 8.026248 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979983 2.254793 0.000000 9 N 7.612547 10.697929 12.767919 0.000000 10 C 3.203382 2.980929 4.424070 10.334277 0.000000 11 C 2.491426 4.471349 5.864647 10.046161 1.558375 12 C 3.551072 2.430197 3.603350 10.353242 1.548997 13 C 4.652167 3.361872 4.203290 11.780238 1.536037 14 C 3.034521 5.407032 6.926095 10.127906 2.553815 15 C 1.297424 4.929542 6.487618 8.869556 2.546985 16 C 5.509464 4.205407 4.389559 12.885805 2.574306 17 C 5.475739 3.644351 4.509933 12.167573 2.548410 18 C 1.379284 6.027046 7.802508 6.864833 4.411186 19 C 6.842340 5.099611 4.859977 14.184190 3.864219 20 C 6.815252 4.634753 4.967901 13.523806 3.842657 21 C 6.049069 2.199935 1.323606 12.300817 3.533918 22 C 2.314160 6.502301 7.984994 7.766154 4.791662 23 C 7.380634 5.253421 5.111330 14.449640 4.328432 24 C 2.458210 6.738669 8.669571 5.389340 5.515960 25 C 6.440666 1.321884 1.355362 11.802727 4.085028 26 C 3.736022 7.974253 9.821106 4.831787 6.818799 27 C 2.841323 6.461782 8.566201 4.832345 5.546843 28 C 4.873828 8.820954 10.747536 3.509326 7.912050 29 C 4.223921 7.475531 9.609669 3.509791 6.841016 30 C 5.069628 8.599527 10.652016 2.595179 7.922536 31 C 6.470770 9.730504 11.798634 1.159993 9.244019 32 H 3.327947 4.961070 5.978733 10.940126 2.140769 33 H 2.963652 2.720369 4.198930 9.368026 2.164683 34 H 3.990790 3.305019 3.917093 10.997469 2.197734 35 H 2.808366 5.334549 7.110472 9.347124 2.829927 36 H 4.068580 5.512332 6.830476 11.091599 2.771296 37 H 3.275023 6.411621 7.883649 10.194416 3.500352 38 H 3.769356 1.992635 4.082495 9.652592 1.934928 39 H 5.246927 3.540001 4.826435 11.463835 2.713404 40 H 7.577859 5.922434 5.387629 15.027219 4.725769 41 H 7.554732 5.218246 5.569370 13.929806 4.711392 42 H 6.374997 3.227743 2.152822 12.896860 3.924967 43 H 3.356717 7.350419 8.732387 7.730776 5.807819 44 H 7.161896 2.101101 2.150388 12.001405 4.923957 45 H 4.091005 8.430864 10.131154 5.633759 7.126030 46 H 2.472408 5.646709 7.817589 5.650009 4.744178 47 H 5.836494 9.801988 11.669126 3.492051 8.899939 48 H 4.856339 7.560041 9.748424 3.492512 7.154006 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166983 3.088383 1.393891 3.838009 4.492072 17 C 3.567044 3.638490 1.394848 3.628277 4.912627 18 C 3.672783 4.411552 5.890144 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861068 5.831810 20 C 4.744615 4.798031 2.438513 4.689411 6.168576 21 C 4.829761 2.528396 3.456390 6.032848 5.414019 22 C 3.915461 4.551058 6.181979 4.770538 2.436318 23 C 5.075500 5.073332 2.792495 5.193696 6.529358 24 C 4.941010 5.523377 7.021054 5.352713 3.585949 25 C 5.612394 3.475148 4.082741 6.531265 6.171750 26 C 6.160047 6.702888 8.326530 6.588477 4.722505 27 C 5.225865 5.710061 7.008859 5.442158 4.126441 28 C 7.353917 7.816514 9.424270 7.674038 5.972482 29 C 6.587248 6.980423 8.277336 6.710035 5.511135 30 C 7.538295 7.938142 9.403707 7.727683 6.302803 31 C 8.919002 9.261769 10.705439 9.041683 7.719909 32 H 1.093369 2.820464 2.635079 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184150 2.624530 34 H 2.746417 1.088995 2.863248 4.224678 3.072347 35 H 2.167545 4.191450 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706014 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713673 3.780690 3.754837 39 H 3.754628 3.880243 2.130405 3.633762 4.938849 40 H 5.160704 5.067993 3.424296 5.641640 6.474510 41 H 5.625672 5.706037 3.422494 5.392161 7.024247 42 H 4.987943 2.864166 3.752776 6.272072 5.569091 43 H 4.950316 5.421674 7.181545 5.813789 3.495957 44 H 6.467529 4.458257 4.880721 7.254565 7.021151 45 H 6.338562 6.920615 8.607335 6.861663 4.845967 46 H 4.582873 5.062870 6.147761 4.727698 3.726421 47 H 8.289244 8.742254 10.415554 8.629905 6.866062 48 H 7.054415 7.379930 8.513128 7.064598 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512203 4.146593 6.838998 4.231644 4.779684 22 C 6.655547 7.280627 1.367524 8.010967 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769768 1.475712 9.254055 9.142608 25 C 4.684394 4.172354 7.311614 5.295862 4.835209 26 C 9.124106 9.134302 2.510020 10.489381 10.501548 27 C 8.073705 7.529187 2.484021 9.380174 8.907312 28 C 10.313388 10.123056 3.780481 11.671356 11.503166 29 C 9.392488 8.694720 3.763646 10.680736 10.061192 30 C 10.434970 9.928167 4.269690 11.759691 11.305402 31 C 11.782703 11.147543 5.704853 13.092407 12.514314 32 H 2.751626 3.851086 4.310075 3.981717 4.821309 33 H 4.138236 4.472325 3.619672 5.461279 5.724292 34 H 2.923689 4.160109 4.698736 4.202660 5.157695 35 H 4.564422 3.834091 4.110042 5.586304 4.990228 36 H 3.375763 3.006456 5.356515 4.162726 3.855265 37 H 4.557369 4.631752 4.321667 5.525822 5.585500 38 H 3.997466 2.872396 4.913053 5.045470 4.186751 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413431 4.633221 7.090511 4.059966 5.146700 43 H 7.572833 8.317696 2.212357 8.917991 9.575035 44 H 5.568868 4.711390 8.037543 6.063868 5.265443 45 H 9.262027 9.535381 2.740326 10.627912 10.875470 46 H 7.296749 6.558382 2.673253 8.561054 7.928150 47 H 11.252751 11.158064 4.654797 12.618374 12.535890 48 H 9.717819 8.765436 4.630817 10.952220 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793419 8.844269 0.000000 24 C 7.842933 2.537896 9.783399 0.000000 25 C 2.091282 7.716044 5.337622 8.015683 0.000000 26 C 8.968610 3.031573 11.090637 1.400532 9.218923 27 C 7.911814 3.763487 9.721586 1.400280 7.722753 28 C 9.999056 4.411665 12.189179 2.421699 10.037916 29 C 9.059591 4.946478 10.951933 2.422017 8.677991 30 C 10.040986 5.207937 12.127687 2.794162 9.793583 31 C 11.272979 6.619143 13.399382 4.229348 10.874160 32 H 4.832724 4.221108 4.846573 5.693976 5.970464 33 H 3.238961 3.841552 6.110554 4.617378 3.884532 34 H 2.644533 4.519192 5.146453 5.957286 4.136237 35 H 6.343414 4.880605 5.735325 4.918556 6.513546 36 H 6.019893 5.791775 4.337554 6.413326 6.495714 37 H 6.910558 4.657023 5.955677 5.393438 7.551914 38 H 3.704679 5.656233 5.087384 5.588688 3.184516 39 H 4.595916 7.261574 3.369160 7.389752 4.182946 40 H 4.722147 8.516183 2.161388 9.973693 6.026423 41 H 5.584121 9.420610 2.144251 9.811961 5.309032 42 H 1.080325 6.935562 4.875519 8.213565 3.150641 43 H 7.626830 1.079885 9.814519 2.942677 8.520625 44 H 3.135540 8.553137 5.900942 8.605755 1.080410 45 H 9.184296 2.744569 11.344297 2.162199 9.659378 46 H 7.222027 4.025507 8.807304 2.146580 6.913817 47 H 10.899199 5.074820 13.184702 3.404353 11.000462 48 H 9.326965 5.884772 11.093184 3.404988 8.707427 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757509 4.828263 6.832144 6.066854 6.965462 34 H 7.023447 6.362543 8.230713 7.672630 8.517368 35 H 6.212367 4.762252 7.163727 5.942817 7.048781 36 H 7.669811 6.423032 8.738870 7.661709 8.736510 37 H 6.492495 5.654638 7.606936 6.901264 7.786387 38 H 6.948167 5.177806 7.789834 6.254150 7.489425 39 H 8.782790 6.971160 9.663791 8.044027 9.336557 40 H 11.151005 10.207380 12.381712 11.535200 12.558743 41 H 11.193705 9.449230 12.122565 10.524488 11.819394 42 H 9.270909 8.448456 10.383544 9.653848 10.558172 43 H 2.929469 4.299335 4.257899 5.300036 5.282889 44 H 9.812748 8.162285 10.524460 8.998418 10.153257 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279846 3.311401 0.000000 34 H 9.881672 2.593494 1.778245 0.000000 35 H 8.298126 3.058454 4.283803 4.731121 0.000000 36 H 10.024208 2.492585 4.743928 4.530573 1.775881 37 H 9.105282 2.474359 4.898118 4.856640 1.774419 38 H 8.656435 4.034876 2.572678 3.479113 3.481536 39 H 10.486964 4.307004 4.508511 4.617249 3.520166 40 H 13.918171 4.511761 6.141408 4.678062 6.461818 41 H 12.964748 5.797310 6.571436 6.157505 5.546186 42 H 11.838404 4.756443 3.632057 2.540605 6.742306 43 H 6.622804 5.156436 4.671909 5.293436 5.938708 44 H 11.138660 6.907505 4.774801 5.187903 7.120408 45 H 4.583630 6.828212 6.012157 7.076323 6.644636 46 H 4.597356 5.589825 4.283281 5.827580 3.960684 47 H 2.675805 8.947585 7.746702 9.088725 8.163802 48 H 2.675812 8.059966 6.517621 8.175697 6.188126 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815712 0.000000 39 H 3.152559 4.691478 2.393579 0.000000 40 H 4.970537 6.179386 6.022941 4.948347 0.000000 41 H 4.520245 6.286875 4.733698 2.493945 4.298062 42 H 6.245956 7.042926 4.522054 5.254027 4.318840 43 H 6.830356 5.623637 6.644718 8.319402 9.355932 44 H 7.183437 8.308053 3.708363 4.557542 6.825351 45 H 7.949717 6.655159 7.500103 9.294508 11.201770 46 H 5.631555 5.100204 4.219249 5.944303 9.440565 47 H 9.706795 8.492890 8.836095 10.724629 13.291471 48 H 7.932128 7.348978 6.309556 8.009291 11.863966 41 42 43 44 45 41 H 0.000000 42 H 6.041858 0.000000 43 H 10.463813 7.606614 0.000000 44 H 5.539622 4.166563 9.360703 0.000000 45 H 11.637220 9.364695 2.295270 10.334931 0.000000 46 H 8.426099 7.827922 4.765969 7.323271 4.294920 47 H 13.175584 11.237086 4.714672 11.497262 2.454834 48 H 10.460054 10.014795 6.315967 8.904645 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290968875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869799989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2760 1523. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1994 882. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 1 cycles NFock= 1 Conv=0.96D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000003538 -0.000002300 2 9 0.000000414 -0.000002274 -0.000000363 3 9 -0.000000355 0.000002155 0.000000520 4 8 -0.000000234 0.000001591 0.000000622 5 7 0.000000021 -0.000000956 0.000003295 6 7 0.000000084 -0.000000353 -0.000001630 7 7 -0.000000076 0.000000438 0.000003845 8 7 0.000000519 -0.000000736 0.000005850 9 7 -0.000000458 0.000002117 -0.000000503 10 6 0.000000002 0.000000185 0.000000092 11 6 -0.000000006 -0.000000387 -0.000001779 12 6 0.000000303 -0.000001405 0.000001475 13 6 -0.000000084 0.000000602 0.000000246 14 6 -0.000000268 0.000001148 -0.000003075 15 6 0.000000196 -0.000001330 -0.000001838 16 6 0.000000037 -0.000000578 -0.000000012 17 6 -0.000000435 0.000002315 0.000000503 18 6 0.000000224 -0.000001511 -0.000001800 19 6 0.000000007 -0.000000065 0.000000030 20 6 -0.000000511 0.000002875 0.000000691 21 6 0.000000302 -0.000001491 0.000004257 22 6 0.000000506 -0.000003224 -0.000002149 23 6 -0.000000244 0.000001549 0.000000377 24 6 0.000000124 -0.000000832 -0.000001549 25 6 0.000000001 0.000000662 0.000005596 26 6 0.000000242 -0.000001696 -0.000001999 27 6 -0.000000158 0.000000734 -0.000000875 28 6 0.000000093 -0.000000982 -0.000001638 29 6 -0.000000345 0.000001532 -0.000000610 30 6 -0.000000182 0.000000632 -0.000001029 31 6 -0.000000049 0.000001271 -0.000000863 32 1 0.000000190 -0.000001388 -0.000002147 33 1 0.000000333 -0.000001498 0.000001617 34 1 0.000000444 -0.000002558 0.000001112 35 1 -0.000000428 0.000002161 -0.000002715 36 1 -0.000000361 0.000001748 -0.000003037 37 1 -0.000000222 0.000000704 -0.000004421 38 1 -0.000000294 0.000001790 0.000001921 39 1 -0.000000559 0.000003341 0.000000788 40 1 0.000000203 -0.000001121 -0.000000176 41 1 -0.000000714 0.000004220 0.000000957 42 1 0.000000615 -0.000002801 0.000003705 43 1 0.000000697 -0.000004339 -0.000002322 44 1 -0.000000128 0.000001623 0.000006562 45 1 0.000000487 -0.000003019 -0.000002608 46 1 -0.000000286 0.000001565 -0.000000490 47 1 0.000000289 -0.000001749 -0.000002109 48 1 -0.000000501 0.000002877 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001419 RMS 0.000000253 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 34 37 40 43 48 53 56 58 63 74 82 98 100 106 116 118 126 131 Trust test= 0.00D+00 RLast= 6.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00002 0.00294 0.00441 0.00514 0.00654 Eigenvalues --- 0.00879 0.01044 0.01261 0.01522 0.01670 Eigenvalues --- 0.01809 0.01895 0.01986 0.02098 0.02103 Eigenvalues --- 0.02149 0.02162 0.02195 0.02200 0.02209 Eigenvalues --- 0.02215 0.02248 0.02254 0.02268 0.02277 Eigenvalues --- 0.02280 0.02286 0.02312 0.02356 0.02470 Eigenvalues --- 0.02542 0.02689 0.03896 0.03952 0.04703 Eigenvalues --- 0.05019 0.05275 0.05524 0.05612 0.05689 Eigenvalues --- 0.05837 0.06283 0.06650 0.06736 0.07322 Eigenvalues --- 0.08348 0.08512 0.09326 0.09676 0.12374 Eigenvalues --- 0.14666 0.15032 0.15755 0.15962 0.15985 Eigenvalues --- 0.15999 0.16001 0.16006 0.16013 0.16035 Eigenvalues --- 0.16051 0.16106 0.16302 0.16450 0.17518 Eigenvalues --- 0.18466 0.19859 0.21593 0.22017 0.22426 Eigenvalues --- 0.22884 0.23312 0.23496 0.24043 0.24326 Eigenvalues --- 0.24666 0.24785 0.24894 0.25021 0.25215 Eigenvalues --- 0.25839 0.26189 0.26648 0.27393 0.28570 Eigenvalues --- 0.29319 0.29571 0.30970 0.31701 0.32346 Eigenvalues --- 0.32778 0.33745 0.34516 0.34542 0.34566 Eigenvalues --- 0.34661 0.34842 0.35027 0.35379 0.35460 Eigenvalues --- 0.35489 0.35586 0.35608 0.35659 0.35724 Eigenvalues --- 0.35845 0.36049 0.36237 0.36517 0.37216 Eigenvalues --- 0.39863 0.40584 0.42177 0.42529 0.43013 Eigenvalues --- 0.43457 0.43625 0.45340 0.45792 0.46572 Eigenvalues --- 0.46894 0.46929 0.47639 0.47766 0.48015 Eigenvalues --- 0.48524 0.49727 0.50120 0.52101 0.52243 Eigenvalues --- 0.52754 0.53752 0.55564 0.56317 0.61191 Eigenvalues --- 0.64815 0.67746 1.29438 Eigenvalue 1 is 2.18D-05 Eigenvector: D15 D13 D14 D6 D5 1 -0.29959 -0.29747 -0.29590 0.24257 0.22703 D7 D19 D51 D49 D53 1 0.22336 0.16900 -0.16234 -0.15832 -0.15812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.94628396D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06531 0.93469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.501946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701318 2.596194 2 9 0 -3.549688 -0.999819 1.766529 3 9 0 -6.991862 -0.956859 -1.398976 4 8 0 -0.814831 0.236482 -1.265646 5 7 0 -2.119185 2.019124 0.700684 6 7 0 1.555772 -1.052694 0.249863 7 7 0 -1.848924 2.725764 -0.421583 8 7 0 -3.658766 3.572140 0.623505 9 7 0 8.633148 0.990319 -1.670480 10 6 0 -1.514148 -0.222371 -0.134586 11 6 0 -0.878716 -1.580859 0.288816 12 6 0 -1.367181 0.817513 1.004025 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818946 -2.561856 -0.886566 15 6 0 0.489499 -1.408404 0.897815 16 6 0 -3.943044 -0.806089 0.487341 17 6 0 -3.470913 -0.247492 -1.767018 18 6 0 2.659023 -0.984272 1.074836 19 6 0 -5.286139 -0.988401 0.208163 20 6 0 -4.810072 -0.419794 -2.100274 21 6 0 -3.203788 2.529750 1.300520 22 6 0 2.417582 -1.300378 2.383234 23 6 0 -5.695398 -0.787345 -1.100649 24 6 0 3.954072 -0.573987 0.498435 25 6 0 -2.799263 3.644585 -0.421968 26 6 0 5.152260 -0.726568 1.207346 27 6 0 3.990504 -0.017031 -0.785799 28 6 0 6.357689 -0.323868 0.655583 29 6 0 5.190536 0.387170 -1.349131 30 6 0 6.379748 0.236123 -0.627249 31 6 0 7.625946 0.652942 -1.204320 32 1 0 -1.530207 -1.997646 1.061671 33 1 0 -0.313030 1.081600 1.107521 34 1 0 -1.735202 0.429372 1.952613 35 1 0 -0.160318 -2.178864 -1.666828 36 1 0 -1.815098 -2.714644 -1.308504 37 1 0 -0.436391 -3.527074 -0.546704 38 1 0 -1.012706 1.183290 -1.366097 39 1 0 -2.758106 0.033325 -2.532450 40 1 0 -5.983042 -1.274860 0.985301 41 1 0 -5.163976 -0.273333 -3.113407 42 1 0 -3.613143 2.120628 2.212742 43 1 0 3.102496 -1.307198 3.218098 44 1 0 -2.866888 4.390557 -1.200581 45 1 0 5.152772 -1.174189 2.194896 46 1 0 3.064218 0.097104 -1.336123 47 1 0 7.280695 -0.446797 1.210490 48 1 0 5.210194 0.820062 -2.342820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599890 4.266376 6.292659 0.000000 5 N 5.073723 3.506619 6.083422 2.957296 0.000000 6 N 2.560114 5.326236 8.705740 3.094915 4.810885 7 N 5.960630 4.643317 6.400532 2.824591 1.353463 8 N 7.159222 4.713938 5.975934 4.773204 2.188179 9 N 9.348039 12.813866 15.748211 9.486647 11.058640 10 C 3.851061 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107303 6.372486 2.392313 3.829918 12 C 3.663052 2.940653 6.368661 2.407092 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920876 4.115317 6.398709 2.823900 5.019498 15 C 1.745048 4.151703 7.838999 3.014546 4.311849 16 C 5.234236 1.352251 3.588345 3.734385 3.369540 17 C 6.251302 3.613608 3.610504 2.745975 3.613069 18 C 2.534346 6.247141 9.962935 4.362998 5.656115 19 C 6.542567 2.333216 2.343797 4.864673 4.395154 20 C 7.400017 4.108183 2.353820 4.133915 4.586344 21 C 5.942856 3.576963 5.813194 4.189438 1.340487 22 C 1.715562 6.006577 10.146958 5.111238 5.867906 23 C 7.497681 3.587469 1.341101 4.989527 4.889823 24 C 3.981617 7.622061 11.115766 5.148911 6.606783 25 C 7.097815 5.188752 6.301247 4.032980 2.089253 26 C 4.705642 8.724176 12.422787 6.530645 7.789059 27 C 4.968936 8.020894 11.039548 4.835883 6.609376 28 C 6.079628 9.992358 13.521553 7.446486 8.794830 29 C 6.287199 9.382036 12.256416 6.007838 7.765117 30 C 6.759446 10.288412 13.446885 7.222847 8.784893 31 C 8.190483 11.681282 14.707470 8.451267 10.023126 32 H 2.775282 2.360251 6.080107 3.304466 4.075739 33 H 3.334517 3.904171 7.419207 2.568647 2.075250 34 H 3.346034 2.317233 6.386490 3.352831 2.059631 35 H 4.387967 4.966479 6.945145 2.534409 5.202439 36 H 4.787589 3.924954 5.467804 3.116330 5.151491 37 H 3.827553 4.629329 7.092713 3.850253 5.928581 38 H 5.212915 4.584276 6.350719 0.972466 2.488875 39 H 6.458439 4.491683 4.493320 2.328601 3.847697 40 H 6.948981 2.570443 2.608375 5.836208 5.085344 41 H 8.352835 5.191097 2.597624 4.752809 5.391976 42 H 5.822929 3.152827 5.825047 4.845589 2.128035 43 H 2.452448 6.815650 11.105682 6.150801 6.683393 44 H 8.043870 6.190809 6.756451 4.633736 3.130106 45 H 4.439306 8.714741 12.667095 7.041139 8.081539 46 H 4.898185 7.387384 10.111357 3.882193 5.891554 47 H 6.780267 10.858739 14.518105 8.493272 9.731311 48 H 7.108246 9.845519 12.366829 6.148317 8.026236 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979979 2.254792 0.000000 9 N 7.612547 10.697913 12.767902 0.000000 10 C 3.203381 2.980929 4.424071 10.334273 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551069 2.430197 3.603350 10.353232 1.548997 13 C 4.652166 3.361873 4.203291 11.780234 1.536037 14 C 3.034522 5.407032 6.926096 10.127909 2.553815 15 C 1.297424 4.929541 6.487617 8.869556 2.546984 16 C 5.509463 4.205408 4.389560 12.885801 2.574306 17 C 5.475740 3.644351 4.509931 12.167571 2.548410 18 C 1.379284 6.027041 7.802502 6.864834 4.411185 19 C 6.842339 5.099612 4.859978 14.184187 3.864219 20 C 6.815253 4.634752 4.967898 13.523805 3.842657 21 C 6.049065 2.199935 1.323606 12.300802 3.533918 22 C 2.314160 6.502299 7.984991 7.766154 4.791662 23 C 7.380634 5.253420 5.111329 14.449638 4.328432 24 C 2.458210 6.738661 8.669563 5.389341 5.515957 25 C 6.440662 1.321884 1.355362 11.802709 4.085028 26 C 3.736022 7.974245 9.821096 4.831787 6.818797 27 C 2.841323 6.461772 8.566190 4.832345 5.546840 28 C 4.873828 8.820943 10.747524 3.509326 7.912047 29 C 4.223921 7.475518 9.609655 3.509790 6.841012 30 C 5.069627 8.599515 10.652002 2.595179 7.922533 31 C 6.470769 9.730490 11.798618 1.159993 9.244015 32 H 3.327947 4.961071 5.978735 10.940127 2.140769 33 H 2.963647 2.720369 4.198930 9.368015 2.164683 34 H 3.990787 3.305019 3.917093 10.997460 2.197733 35 H 2.808367 5.334548 7.110472 9.347127 2.829927 36 H 4.068581 5.512332 6.830478 11.091601 2.771296 37 H 3.275024 6.411621 7.883650 10.194422 3.500352 38 H 3.769355 1.992635 4.082494 9.652584 1.934928 39 H 5.246928 3.540000 4.826433 11.463834 2.713404 40 H 7.577858 5.922435 5.387631 15.027216 4.725769 41 H 7.554734 5.218244 5.569366 13.929806 4.711392 42 H 6.374993 3.227743 2.152822 12.896846 3.924968 43 H 3.356717 7.350416 8.732383 7.730776 5.807818 44 H 7.161892 2.101101 2.150388 12.001385 4.923957 45 H 4.091006 8.430857 10.131146 5.633759 7.126028 46 H 2.472407 5.646699 7.817579 5.650009 4.744175 47 H 5.836494 9.801977 11.669114 3.492051 8.899937 48 H 4.856339 7.560027 9.748409 3.492512 7.154002 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166983 3.088383 1.393891 3.838011 4.492071 17 C 3.567045 3.638489 1.394848 3.628279 4.912628 18 C 3.672783 4.411548 5.890143 4.293267 2.217670 19 C 4.447796 4.387818 2.448942 4.861071 5.831810 20 C 4.744616 4.798030 2.438513 4.689414 6.168577 21 C 4.829762 2.528396 3.456390 6.032849 5.414018 22 C 3.915461 4.551056 6.181978 4.770538 2.436318 23 C 5.075501 5.073330 2.792495 5.193699 6.529359 24 C 4.941009 5.523371 7.021052 5.352715 3.585949 25 C 5.612395 3.475148 4.082743 6.531265 6.171749 26 C 6.160047 6.702883 8.326528 6.588478 4.722505 27 C 5.225864 5.710054 7.008857 5.442159 4.126441 28 C 7.353917 7.816507 9.424268 7.674040 5.972482 29 C 6.587247 6.980415 8.277334 6.710037 5.511135 30 C 7.538295 7.938134 9.403704 7.727686 6.302803 31 C 8.919002 9.261760 10.705436 9.041686 7.719909 32 H 1.093369 2.820464 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184149 2.624528 34 H 2.746418 1.088995 2.863246 4.224678 3.072346 35 H 2.167545 4.191449 3.541560 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224470 2.424237 2.713673 3.780689 3.754836 39 H 3.754629 3.880242 2.130405 3.633764 4.938850 40 H 5.160704 5.067992 3.424296 5.641643 6.474509 41 H 5.625673 5.706036 3.422494 5.392165 7.024248 42 H 4.987943 2.864166 3.752776 6.272073 5.569091 43 H 4.950316 5.421672 7.181544 5.813789 3.495957 44 H 6.467530 4.458257 4.880723 7.254566 7.021151 45 H 6.338562 6.920610 8.607334 6.861665 4.845967 46 H 4.582872 5.062863 6.147759 4.727698 3.726421 47 H 8.289244 8.742247 10.415552 8.629908 6.866062 48 H 7.054414 7.379922 8.513124 7.064600 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796698 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146591 6.838993 4.231644 4.779681 22 C 6.655546 7.280628 1.367524 8.010966 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900534 7.769768 1.475712 9.254053 9.142608 25 C 4.684397 4.172354 7.311609 5.295864 4.835208 26 C 9.124104 9.134302 2.510020 10.489380 10.501548 27 C 8.073702 7.529186 2.484021 9.380171 8.907311 28 C 10.313386 10.123055 3.780481 11.671354 11.503166 29 C 9.392485 8.694718 3.763646 10.680734 10.061191 30 C 10.434967 9.928166 4.269690 11.759689 11.305401 31 C 11.782699 11.147542 5.704853 13.092404 12.514313 32 H 2.751626 3.851086 4.310075 3.981717 4.821310 33 H 4.138235 4.472324 3.619667 5.461278 5.724292 34 H 2.923687 4.160107 4.698733 4.202658 5.157693 35 H 4.564424 3.834094 4.110043 5.586307 4.990232 36 H 3.375766 3.006459 5.356515 4.162730 3.855270 37 H 4.557370 4.631755 4.321669 5.525825 5.585504 38 H 3.997467 2.872396 4.913051 5.045470 4.186750 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413431 4.633218 7.090507 4.059964 5.146697 43 H 7.572831 8.317696 2.212357 8.917989 9.575035 44 H 5.568871 4.711390 8.037537 6.063870 5.265442 45 H 9.262025 9.535381 2.740327 10.627911 10.875471 46 H 7.296746 6.558381 2.673252 8.561051 7.928150 47 H 11.252749 11.158063 4.654797 12.618372 12.535890 48 H 9.717815 8.765435 4.630817 10.952217 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793417 8.844269 0.000000 24 C 7.842925 2.537896 9.783398 0.000000 25 C 2.091282 7.716041 5.337622 8.015674 0.000000 26 C 8.968601 3.031573 11.090637 1.400532 9.218913 27 C 7.911804 3.763487 9.721585 1.400280 7.722742 28 C 9.999045 4.411665 12.189178 2.421699 10.037904 29 C 9.059579 4.946478 10.951931 2.422017 8.677977 30 C 10.040974 5.207937 12.127685 2.794162 9.793569 31 C 11.272966 6.619143 13.399380 4.229348 10.874143 32 H 4.832725 4.221108 4.846573 5.693976 5.970466 33 H 3.238961 3.841549 6.110553 4.617371 3.884532 34 H 2.644533 4.519190 5.146451 5.957281 4.136237 35 H 6.343414 4.880605 5.735329 4.918557 6.513545 36 H 6.019894 5.791775 4.337559 6.413328 6.495716 37 H 6.910559 4.657024 5.955681 5.393441 7.551915 38 H 3.704678 5.656233 5.087384 5.588684 3.184516 39 H 4.595914 7.261574 3.369160 7.389752 4.182945 40 H 4.722147 8.516181 2.161388 9.973691 6.026425 41 H 5.584117 9.420611 2.144251 9.811962 5.309030 42 H 1.080325 6.935559 4.875516 8.213558 3.150641 43 H 7.626826 1.079885 9.814518 2.942677 8.520622 44 H 3.135540 8.553134 5.900943 8.605746 1.080410 45 H 9.184289 2.744569 11.344297 2.162199 9.659370 46 H 7.222018 4.025507 8.807303 2.146580 6.913807 47 H 10.899189 5.074821 13.184701 3.404353 11.000450 48 H 9.326953 5.884772 11.093182 3.404988 8.707411 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757501 4.828255 6.832135 6.066845 6.965452 34 H 7.023443 6.362537 8.230707 7.672623 8.517361 35 H 6.212368 4.762253 7.163729 5.942819 7.048784 36 H 7.669813 6.423033 8.738872 7.661710 8.736511 37 H 6.492499 5.654641 7.606940 6.901268 7.786391 38 H 6.948163 5.177801 7.789829 6.254143 7.489419 39 H 8.782790 6.971159 9.663791 8.044026 9.336557 40 H 11.151003 10.207377 12.381710 11.535197 12.558740 41 H 11.193706 9.449230 12.122566 10.524488 11.819395 42 H 9.270902 8.448448 10.383534 9.653837 10.558161 43 H 2.929469 4.299335 4.257899 5.300036 5.282889 44 H 9.812737 8.162273 10.524446 8.998403 10.153241 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279836 3.311401 0.000000 34 H 9.881665 2.593495 1.778245 0.000000 35 H 8.298129 3.058454 4.283801 4.731120 0.000000 36 H 10.024210 2.492585 4.743928 4.530574 1.775881 37 H 9.105287 2.474359 4.898117 4.856640 1.774419 38 H 8.656428 4.034876 2.572678 3.479113 3.481535 39 H 10.486963 4.307004 4.508510 4.617247 3.520169 40 H 13.918168 4.511761 6.141407 4.678060 6.461821 41 H 12.964748 5.797310 6.571435 6.157503 5.546191 42 H 11.838392 4.756445 3.632057 2.540605 6.742306 43 H 6.622804 5.156436 4.671906 5.293434 5.938709 44 H 11.138642 6.907506 4.774801 5.187903 7.120408 45 H 4.583631 6.828213 6.012151 7.076319 6.644638 46 H 4.597356 5.589824 4.283273 5.827574 3.960686 47 H 2.675805 8.947586 7.746693 9.088719 8.163804 48 H 2.675811 8.059966 6.517611 8.175690 6.188128 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815711 0.000000 39 H 3.152561 4.691481 2.393579 0.000000 40 H 4.970541 6.179389 6.022941 4.948347 0.000000 41 H 4.520249 6.286880 4.733697 2.493945 4.298062 42 H 6.245958 7.042928 4.522053 5.254024 4.318839 43 H 6.830356 5.623638 6.644717 8.319403 9.355930 44 H 7.183439 8.308054 3.708362 4.557541 6.825353 45 H 7.949719 6.655162 7.500101 9.294509 11.201768 46 H 5.631555 5.100207 4.219243 5.944302 9.440562 47 H 9.706798 8.492895 8.836091 10.724629 13.291468 48 H 7.932130 7.348982 6.309549 8.009290 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041854 0.000000 43 H 10.463814 7.606611 0.000000 44 H 5.539620 4.166563 9.360699 0.000000 45 H 11.637221 9.364689 2.295271 10.334923 0.000000 46 H 8.426099 7.827914 4.765969 7.323260 4.294920 47 H 13.175585 11.237076 4.714672 11.497248 2.454834 48 H 10.460054 10.014784 6.315967 8.904628 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293579410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872410510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2760 1523. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003466 -0.000002268 2 9 0.000000395 -0.000002254 -0.000000357 3 9 -0.000000294 0.000001962 0.000000455 4 8 -0.000000258 0.000001677 0.000000620 5 7 0.000000155 -0.000000878 0.000003412 6 7 0.000000105 -0.000000382 -0.000001651 7 7 0.000000132 0.000000689 0.000003878 8 7 0.000000360 -0.000000952 0.000005728 9 7 -0.000000399 0.000001836 -0.000000541 10 6 0.000000040 0.000000201 0.000000053 11 6 0.000000027 -0.000000421 -0.000001784 12 6 0.000000311 -0.000001416 0.000001510 13 6 -0.000000071 0.000000718 0.000000290 14 6 -0.000000266 0.000001161 -0.000003075 15 6 0.000000160 -0.000001213 -0.000001808 16 6 -0.000000007 -0.000000586 0.000000016 17 6 -0.000000465 0.000002421 0.000000499 18 6 0.000000221 -0.000001524 -0.000001794 19 6 0.000000036 -0.000000167 0.000000006 20 6 -0.000000508 0.000002843 0.000000693 21 6 0.000000144 -0.000001474 0.000004186 22 6 0.000000510 -0.000003239 -0.000002176 23 6 -0.000000262 0.000001585 0.000000372 24 6 0.000000132 -0.000000788 -0.000001513 25 6 -0.000000092 0.000000596 0.000005664 26 6 0.000000206 -0.000001759 -0.000002031 27 6 -0.000000184 0.000000895 -0.000000784 28 6 0.000000127 -0.000001147 -0.000001645 29 6 -0.000000399 0.000001610 -0.000000637 30 6 -0.000000224 0.000000580 -0.000001012 31 6 -0.000000003 0.000001471 -0.000000890 32 1 0.000000182 -0.000001394 -0.000002146 33 1 0.000000327 -0.000001464 0.000001610 34 1 0.000000450 -0.000002573 0.000001120 35 1 -0.000000438 0.000002174 -0.000002712 36 1 -0.000000375 0.000001743 -0.000003042 37 1 -0.000000217 0.000000704 -0.000004425 38 1 -0.000000283 0.000001775 0.000001940 39 1 -0.000000556 0.000003384 0.000000796 40 1 0.000000207 -0.000001170 -0.000000194 41 1 -0.000000699 0.000004196 0.000000952 42 1 0.000000626 -0.000002842 0.000003694 43 1 0.000000704 -0.000004373 -0.000002328 44 1 -0.000000131 0.000001595 0.000006569 45 1 0.000000485 -0.000003053 -0.000002630 46 1 -0.000000288 0.000001650 -0.000000460 47 1 0.000000303 -0.000001835 -0.000002147 48 1 -0.000000490 0.000002905 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000063 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 100 132 DE= -7.55D-11 DEPred=-1.50D-11 R= 5.03D+00 Trust test= 5.03D+00 RLast= 8.63D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00003 0.00294 0.00387 0.00466 0.00600 Eigenvalues --- 0.00676 0.00957 0.01182 0.01530 0.01610 Eigenvalues --- 0.01813 0.01884 0.01983 0.02097 0.02102 Eigenvalues --- 0.02149 0.02162 0.02193 0.02197 0.02209 Eigenvalues --- 0.02213 0.02236 0.02252 0.02259 0.02273 Eigenvalues --- 0.02279 0.02286 0.02315 0.02359 0.02468 Eigenvalues --- 0.02539 0.02686 0.03720 0.03911 0.04661 Eigenvalues --- 0.04999 0.05231 0.05523 0.05609 0.05680 Eigenvalues --- 0.05857 0.06354 0.06553 0.06766 0.07256 Eigenvalues --- 0.08276 0.08384 0.08521 0.09354 0.12384 Eigenvalues --- 0.14552 0.15039 0.15629 0.15887 0.15970 Eigenvalues --- 0.15995 0.16000 0.16006 0.16008 0.16017 Eigenvalues --- 0.16039 0.16096 0.16228 0.16452 0.17465 Eigenvalues --- 0.18015 0.19194 0.21610 0.21984 0.22452 Eigenvalues --- 0.22870 0.23210 0.23376 0.23934 0.24230 Eigenvalues --- 0.24542 0.24785 0.24911 0.25022 0.25232 Eigenvalues --- 0.25833 0.26116 0.26601 0.27399 0.28440 Eigenvalues --- 0.28596 0.29598 0.30010 0.31771 0.32230 Eigenvalues --- 0.32632 0.33661 0.34494 0.34526 0.34543 Eigenvalues --- 0.34653 0.34666 0.34887 0.35073 0.35379 Eigenvalues --- 0.35487 0.35534 0.35593 0.35649 0.35725 Eigenvalues --- 0.35757 0.36000 0.36057 0.36392 0.36782 Eigenvalues --- 0.38915 0.40495 0.42202 0.42537 0.43022 Eigenvalues --- 0.43440 0.43653 0.45319 0.45832 0.46579 Eigenvalues --- 0.46881 0.47008 0.47640 0.47738 0.48021 Eigenvalues --- 0.48517 0.49750 0.50189 0.52188 0.52428 Eigenvalues --- 0.53342 0.53756 0.55987 0.56370 0.61182 Eigenvalues --- 0.64998 0.67333 1.29501 Eigenvalue 1 is 2.69D-05 Eigenvector: D6 D5 D7 D91 D92 1 -0.26791 -0.24405 -0.23059 0.22758 0.21512 D53 D51 D89 D49 D90 1 0.20828 0.20055 0.20029 0.19653 0.18783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.77221849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72312 0.27688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.75740 D7 1.35580 0.00000 0.00000 -0.00000 -0.00000 1.35579 D8 3.03743 -0.00000 -0.00000 0.00001 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 -0.00000 0.00000 0.00001 0.00001 -1.02795 D11 1.05839 0.00000 0.00000 0.00001 0.00001 1.05839 D12 3.12152 0.00000 0.00000 0.00001 0.00001 3.12153 D13 1.97335 -0.00000 -0.00000 0.00001 0.00001 1.97336 D14 -2.22349 -0.00000 -0.00000 0.00001 0.00001 -2.22348 D15 -0.16036 -0.00000 -0.00000 0.00001 0.00001 -0.16034 D16 -0.01600 0.00000 -0.00000 0.00000 0.00000 -0.01600 D17 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02901 0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 0.00000 0.00000 -3.13799 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13409 0.00000 -0.00000 -0.00000 -0.00000 -3.13409 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92113 -0.00000 -0.00000 0.00000 -0.00000 -0.92113 D31 1.25054 -0.00000 -0.00000 0.00000 0.00000 1.25054 D32 -2.98699 0.00000 -0.00000 0.00000 0.00000 -2.98699 D33 -2.99194 -0.00000 -0.00000 0.00000 0.00000 -2.99194 D34 -0.82027 -0.00000 -0.00000 0.00000 0.00000 -0.82026 D35 1.22539 -0.00000 -0.00000 0.00000 0.00000 1.22539 D36 1.17489 -0.00000 -0.00000 0.00000 0.00000 1.17489 D37 -2.93662 -0.00000 -0.00000 0.00000 0.00000 -2.93662 D38 -0.89096 -0.00000 -0.00000 0.00000 0.00000 -0.89096 D39 1.23017 0.00000 0.00000 0.00000 0.00000 1.23017 D40 -0.85398 -0.00000 0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 -0.00000 0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 0.00000 0.00000 0.00000 0.00000 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0.00288 -0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 0.00000 0.00000 -0.00002 -0.00002 -2.92634 D90 0.21690 0.00000 0.00000 -0.00002 -0.00002 0.21688 D91 0.22994 -0.00000 0.00000 -0.00002 -0.00002 0.22992 D92 -2.91002 -0.00000 -0.00000 -0.00002 -0.00002 -2.91005 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 -0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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=-1.635594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701315 2.596190 2 9 0 -3.549688 -0.999813 1.766528 3 9 0 -6.991861 -0.956867 -1.398980 4 8 0 -0.814833 0.236492 -1.265646 5 7 0 -2.119194 2.019124 0.700690 6 7 0 1.555774 -1.052688 0.249861 7 7 0 -1.848946 2.725764 -0.421580 8 7 0 -3.658774 3.572142 0.623531 9 7 0 8.633158 0.990298 -1.670481 10 6 0 -1.514149 -0.222365 -0.134589 11 6 0 -0.878714 -1.580853 0.288810 12 6 0 -1.367184 0.817515 1.004025 13 6 0 -2.998762 -0.433021 -0.467694 14 6 0 -0.818942 -2.561847 -0.886576 15 6 0 0.489500 -1.408399 0.897811 16 6 0 -3.943044 -0.806086 0.487339 17 6 0 -3.470913 -0.247493 -1.767022 18 6 0 2.659024 -0.984268 1.074835 19 6 0 -5.286138 -0.988402 0.208160 20 6 0 -4.810071 -0.419799 -2.100278 21 6 0 -3.203788 2.529751 1.300540 22 6 0 2.417581 -1.300377 2.383232 23 6 0 -5.695397 -0.787349 -1.100653 24 6 0 3.954075 -0.573987 0.498435 25 6 0 -2.799284 3.644586 -0.421953 26 6 0 5.152259 -0.726548 1.207356 27 6 0 3.990512 -0.017054 -0.785809 28 6 0 6.357689 -0.323854 0.655593 29 6 0 5.190547 0.387141 -1.349142 30 6 0 6.379755 0.236113 -0.627249 31 6 0 7.625955 0.652926 -1.204321 32 1 0 -1.530205 -1.997644 1.061663 33 1 0 -0.313033 1.081607 1.107519 34 1 0 -1.735201 0.429370 1.952613 35 1 0 -0.160315 -2.178851 -1.666836 36 1 0 -1.815094 -2.714635 -1.308514 37 1 0 -0.436386 -3.527065 -0.546717 38 1 0 -1.012712 1.183300 -1.366096 39 1 0 -2.758106 0.033324 -2.532454 40 1 0 -5.983041 -1.274861 0.985298 41 1 0 -5.163975 -0.273342 -3.113412 42 1 0 -3.613133 2.120630 2.212767 43 1 0 3.102495 -1.307201 3.218097 44 1 0 -2.866918 4.390558 -1.200565 45 1 0 5.152768 -1.174150 2.194915 46 1 0 3.064230 0.097065 -1.336141 47 1 0 7.280693 -0.446768 1.210509 48 1 0 5.210209 0.820014 -2.342839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599891 4.266376 6.292659 0.000000 5 N 5.073722 3.506609 6.083422 2.957298 0.000000 6 N 2.560114 5.326238 8.705740 3.094920 4.810890 7 N 5.960633 4.643303 6.400520 2.824590 1.353464 8 N 7.159217 4.713927 5.975947 4.773211 2.188178 9 N 9.348040 12.813872 15.748218 9.486656 11.058662 10 C 3.851060 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107307 6.372484 2.392313 3.829918 12 C 3.663050 2.940649 6.368662 2.407091 1.449619 13 C 5.014793 2.369920 4.133587 2.419612 2.855132 14 C 3.920877 4.115323 6.398706 2.823901 5.019498 15 C 1.745048 4.151705 7.838998 3.014548 4.311850 16 C 5.234234 1.352251 3.588345 3.734385 3.369533 17 C 6.251299 3.613608 3.610504 2.745975 3.613073 18 C 2.534346 6.247143 9.962936 4.363003 5.656122 19 C 6.542565 2.333216 2.343797 4.864673 4.395148 20 C 7.400013 4.108183 2.353820 4.133915 4.586348 21 C 5.942849 3.576956 5.813210 4.189446 1.340487 22 C 1.715562 6.006577 10.146957 5.111241 5.867910 23 C 7.497678 3.587469 1.341101 4.989528 4.889822 24 C 3.981617 7.622064 11.115768 5.148917 6.606794 25 C 7.097815 5.188737 6.301242 4.032985 2.089252 26 C 4.705641 8.724175 12.422789 6.530649 7.789060 27 C 4.968938 8.020902 11.039554 4.835894 6.609404 28 C 6.079628 9.992359 13.521556 7.446491 8.794836 29 C 6.287200 9.382044 12.256422 6.007849 7.765146 30 C 6.759447 10.288417 13.446891 7.222855 8.784912 31 C 8.190485 11.681288 14.707476 8.451276 10.023148 32 H 2.775282 2.360257 6.080104 3.304466 4.075738 33 H 3.334520 3.904169 7.419208 2.568645 2.075251 34 H 3.346029 2.317231 6.386494 3.352830 2.059631 35 H 4.387968 4.966484 6.945142 2.534409 5.202439 36 H 4.787590 3.924960 5.467800 3.116330 5.151490 37 H 3.827555 4.629336 7.092709 3.850253 5.928582 38 H 5.212916 4.584273 6.350718 0.972466 2.488877 39 H 6.458436 4.491683 4.493319 2.328602 3.847704 40 H 6.948979 2.570443 2.608375 5.836208 5.085337 41 H 8.352832 5.191097 2.597624 4.752810 5.391981 42 H 5.822918 3.152827 5.825076 4.845598 2.128035 43 H 2.452447 6.815649 11.105681 6.150805 6.683398 44 H 8.043871 6.190793 6.756439 4.633740 3.130106 45 H 4.439304 8.714737 12.667095 7.041140 8.081530 46 H 4.898188 7.387396 10.111364 3.882208 5.891594 47 H 6.780266 10.858737 14.518107 8.493276 9.731311 48 H 7.108248 9.845530 12.366838 6.148331 8.026274 6 7 8 9 10 6 N 0.000000 7 N 5.130268 0.000000 8 N 6.979985 2.254793 0.000000 9 N 7.612547 10.697948 12.767928 0.000000 10 C 3.203383 2.980926 4.424076 10.334281 0.000000 11 C 2.491427 4.471348 5.864650 10.046161 1.558375 12 C 3.551071 2.430197 3.603350 10.353245 1.548997 13 C 4.652168 3.361863 4.203298 11.780242 1.536037 14 C 3.034522 5.407028 6.926102 10.127904 2.553815 15 C 1.297424 4.929546 6.487618 8.869557 2.546985 16 C 5.509465 4.205394 4.389560 12.885807 2.574306 17 C 5.475741 3.644344 4.509949 12.167579 2.548410 18 C 1.379284 6.027055 7.802507 6.864834 4.411188 19 C 6.842341 5.099597 4.859980 14.184194 3.864219 20 C 6.815254 4.634744 4.967918 13.523812 3.842658 21 C 6.049069 2.199935 1.323605 12.300820 3.533924 22 C 2.314159 6.502310 7.984991 7.766156 4.791663 23 C 7.380635 5.253408 5.111341 14.449645 4.328432 24 C 2.458210 6.738682 8.669574 5.389341 5.515962 25 C 6.440671 1.321884 1.355362 11.802745 4.085029 26 C 3.736023 7.974256 9.821094 4.831787 6.818798 27 C 2.841321 6.461810 8.566222 4.832345 5.546850 28 C 4.873829 8.820960 10.747528 3.509327 7.912050 29 C 4.223919 7.475559 9.609690 3.509791 6.841022 30 C 5.069628 8.599545 10.652023 2.595179 7.922540 31 C 6.470770 9.730523 11.798642 1.159993 9.244023 32 H 3.327947 4.961067 5.978736 10.940126 2.140769 33 H 2.963652 2.720372 4.198927 9.368029 2.164683 34 H 3.990786 3.305019 3.917092 10.997468 2.197734 35 H 2.808368 5.334546 7.110479 9.347122 2.829926 36 H 4.068581 5.512325 6.830484 11.091597 2.771295 37 H 3.275023 6.411619 7.883654 10.194412 3.500352 38 H 3.769361 1.992634 4.082502 9.652601 1.934927 39 H 5.246929 3.539999 4.826456 11.463843 2.713404 40 H 7.577860 5.922419 5.387627 15.027222 4.725769 41 H 7.554734 5.218238 5.569391 13.929814 4.711392 42 H 6.374994 3.227743 2.152822 12.896857 3.924976 43 H 3.356716 7.350429 8.732383 7.730779 5.807819 44 H 7.161904 2.101101 2.150388 12.001431 4.923957 45 H 4.091009 8.430858 10.131130 5.633760 7.126027 46 H 2.472404 5.646749 7.817625 5.650009 4.744188 47 H 5.836496 9.801989 11.669110 3.492052 8.899938 48 H 4.856337 7.560078 9.748457 3.492512 7.154014 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495295 0.000000 16 C 3.166985 3.088381 1.393891 3.838014 4.492072 17 C 3.567042 3.638491 1.394848 3.628274 4.912627 18 C 3.672784 4.411552 5.890146 4.293267 2.217670 19 C 4.447796 4.387817 2.448942 4.861072 5.831810 20 C 4.744614 4.798033 2.438513 4.689409 6.168575 21 C 4.829765 2.528396 3.456401 6.032855 5.414018 22 C 3.915461 4.551058 6.181979 4.770539 2.436318 23 C 5.075499 5.073331 2.792495 5.193697 6.529358 24 C 4.941010 5.523378 7.021056 5.352713 3.585949 25 C 5.612396 3.475148 4.082739 6.531266 6.171753 26 C 6.160049 6.702881 8.326530 6.588484 4.722506 27 C 5.225863 5.710072 7.008865 5.442148 4.126440 28 C 7.353918 7.816508 9.424271 7.674043 5.972483 29 C 6.587246 6.980433 8.277342 6.710026 5.511134 30 C 7.538296 7.938145 9.403711 7.727682 6.302803 31 C 8.919002 9.261772 10.705443 9.041682 7.719910 32 H 1.093370 2.820465 2.635079 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184150 2.624531 34 H 2.746417 1.088996 2.863248 4.224678 3.072344 35 H 2.167545 4.191448 3.541559 1.090542 2.755588 36 H 2.171109 4.245532 2.704405 1.092564 3.447503 37 H 2.163678 4.706014 4.018100 1.092474 2.726292 38 H 3.224471 2.424237 2.713672 3.780689 3.754839 39 H 3.754625 3.880246 2.130405 3.633756 4.938848 40 H 5.160706 5.067990 3.424296 5.641646 6.474510 41 H 5.625670 5.706039 3.422494 5.392157 7.024246 42 H 4.987949 2.864167 3.752793 6.272082 5.569089 43 H 4.950316 5.421675 7.181544 5.813789 3.495956 44 H 6.467530 4.458257 4.880717 7.254566 7.021155 45 H 6.338566 6.920601 8.607334 6.861677 4.845969 46 H 4.582869 5.062891 6.147770 4.727679 3.726419 47 H 8.289246 8.742244 10.415554 8.629914 6.866063 48 H 7.054412 7.379946 8.513135 7.064584 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796699 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512207 4.146610 6.838995 4.231651 4.779702 22 C 6.655546 7.280628 1.367524 8.010965 8.550804 23 C 2.364912 2.384077 8.635270 1.385967 1.384972 24 C 7.900537 7.769771 1.475712 9.254056 9.142611 25 C 4.684386 4.172358 7.311620 5.295853 4.835210 26 C 9.124104 9.134304 2.510020 10.489380 10.501550 27 C 8.073710 7.529193 2.484021 9.380178 8.907317 28 C 10.313387 10.123059 3.780481 11.671356 11.503169 29 C 9.392493 8.694726 3.763646 10.680741 10.061198 30 C 10.434973 9.928173 4.269691 11.759694 11.305407 31 C 11.782706 11.147550 5.704854 13.092410 12.514320 32 H 2.751627 3.851083 4.310075 3.981717 4.821306 33 H 4.138234 4.472326 3.619673 5.461278 5.724293 34 H 2.923688 4.160111 4.698732 4.202660 5.157697 35 H 4.564426 3.834089 4.110044 5.586308 4.990227 36 H 3.375769 3.006452 5.356516 4.162731 3.855262 37 H 4.557373 4.631749 4.321667 5.525826 5.585497 38 H 3.997464 2.872396 4.913058 5.045467 4.186751 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413445 4.633244 7.090504 4.059984 5.146727 43 H 7.572831 8.317697 2.212357 8.917988 9.575035 44 H 5.568857 4.711390 8.037552 6.063855 5.265439 45 H 9.262023 9.535382 2.740327 10.627909 10.875472 46 H 7.296756 6.558390 2.673253 8.561061 7.928157 47 H 11.252749 11.158066 4.654797 12.618372 12.535893 48 H 9.717826 8.765444 4.630818 10.952227 10.099603 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793432 8.844268 0.000000 24 C 7.842932 2.537896 9.783401 0.000000 25 C 2.091282 7.716048 5.337617 8.015693 0.000000 26 C 8.968595 3.031571 11.090638 1.400531 9.218920 27 C 7.911829 3.763490 9.721591 1.400280 7.722780 28 C 9.999044 4.411664 12.189181 2.421699 10.037918 29 C 9.059606 4.946480 10.951938 2.422017 8.678019 30 C 10.040988 5.207938 12.127691 2.794163 9.793599 31 C 11.272983 6.619145 13.399387 4.229349 10.874177 32 H 4.832727 4.221107 4.846571 5.693976 5.970464 33 H 3.238957 3.841555 6.110553 4.617379 3.884532 34 H 2.644532 4.519187 5.146455 5.957283 4.136236 35 H 6.343420 4.880606 5.735327 4.918556 6.513548 36 H 6.019902 5.791775 4.337555 6.413326 6.495714 37 H 6.910564 4.657024 5.955677 5.393437 7.551916 38 H 3.704685 5.656238 5.087383 5.588695 3.184521 39 H 4.595935 7.261575 3.369160 7.389756 4.182956 40 H 4.722149 8.516181 2.161388 9.973693 6.026410 41 H 5.584141 9.420610 2.144251 9.811965 5.309037 42 H 1.080325 6.935551 4.875543 8.213558 3.150641 43 H 7.626823 1.079885 9.814517 2.942678 8.520631 44 H 3.135540 8.553144 5.900932 8.605769 1.080410 45 H 9.184270 2.744565 11.344297 2.162199 9.659365 46 H 7.222057 4.025511 8.807311 2.146580 6.913859 47 H 10.899180 5.074819 13.184703 3.404353 11.000457 48 H 9.326991 5.884775 11.093191 3.404988 8.707467 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803840 6.149326 8.073744 7.527794 8.391041 33 H 5.757500 4.828276 6.832137 6.066865 6.965464 34 H 7.023436 6.362550 8.230703 7.672636 8.517367 35 H 6.212375 4.762241 7.163733 5.942808 7.048780 36 H 7.669818 6.423023 8.738875 7.661701 8.736509 37 H 6.492504 5.654624 7.606942 6.901251 7.786383 38 H 6.948168 5.177822 7.789837 6.254165 7.489434 39 H 8.782793 6.971166 9.663796 8.044035 9.336564 40 H 11.151003 10.207383 12.381710 11.535204 12.558745 41 H 11.193709 9.449236 12.122570 10.524495 11.819401 42 H 9.270888 8.448466 10.383525 9.653857 10.558168 43 H 2.929466 4.299340 4.257897 5.300040 5.282891 44 H 9.812750 8.162317 10.524467 8.998453 10.153278 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279849 3.311404 0.000000 34 H 9.881672 2.593494 1.778245 0.000000 35 H 8.298125 3.058454 4.283801 4.731119 0.000000 36 H 10.024207 2.492585 4.743928 4.530574 1.775881 37 H 9.105279 2.474360 4.898119 4.856640 1.774419 38 H 8.656444 4.034876 2.572676 3.479113 3.481535 39 H 10.486971 4.307000 4.508512 4.617252 3.520160 40 H 13.918174 4.511762 6.141406 4.678061 6.461823 41 H 12.964756 5.797306 6.571437 6.157508 5.546184 42 H 11.838401 4.756450 3.632052 2.540604 6.742315 43 H 6.622807 5.156435 4.671913 5.293432 5.938709 44 H 11.138684 6.907504 4.774803 5.187902 7.120410 45 H 4.583631 6.828215 6.012142 7.076305 6.644651 46 H 4.597356 5.589822 4.283306 5.827595 3.960663 47 H 2.675806 8.947586 7.746691 9.088712 8.163812 48 H 2.675812 8.059964 6.517638 8.175709 6.188110 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152551 4.691472 2.393582 0.000000 40 H 4.970544 6.179392 6.022938 4.948347 0.000000 41 H 4.520240 6.286870 4.733699 2.493945 4.298062 42 H 6.245971 7.042935 4.522061 5.254050 4.318854 43 H 6.830356 5.623637 6.644723 8.319404 9.355928 44 H 7.183435 8.308054 3.708367 4.557549 6.825334 45 H 7.949730 6.655178 7.500101 9.294511 11.201766 46 H 5.631539 5.100179 4.219273 5.944311 9.440571 47 H 9.706804 8.492902 8.836096 10.724633 13.291468 48 H 7.932115 7.348958 6.309576 8.009300 11.863973 41 42 43 44 45 41 H 0.000000 42 H 6.041887 0.000000 43 H 10.463813 7.606600 0.000000 44 H 5.539622 4.166563 9.360712 0.000000 45 H 11.637223 9.364663 2.295261 10.334923 0.000000 46 H 8.426106 7.827947 4.765975 7.323318 4.294920 47 H 13.175589 11.237059 4.714668 11.497262 2.454834 48 H 10.460062 10.014815 6.315973 8.904693 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287717605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866548944 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3375. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000653 -0.000003534 -0.000002226 2 9 0.000000374 -0.000002277 -0.000000408 3 9 -0.000000272 0.000002029 0.000000498 4 8 -0.000000288 0.000001599 0.000000640 5 7 0.000000508 -0.000001039 0.000003298 6 7 0.000000024 -0.000000464 -0.000001814 7 7 -0.000000138 0.000000668 0.000004607 8 7 0.000000013 -0.000000594 0.000005635 9 7 -0.000000109 0.000002030 -0.000000651 10 6 -0.000000062 0.000000296 0.000000115 11 6 -0.000000021 -0.000000390 -0.000001717 12 6 0.000000195 -0.000001239 0.000001639 13 6 -0.000000104 0.000000627 0.000000330 14 6 -0.000000226 0.000001175 -0.000003018 15 6 0.000000128 -0.000001219 -0.000001926 16 6 0.000000006 -0.000000557 -0.000000218 17 6 -0.000000351 0.000002299 0.000000672 18 6 0.000000177 -0.000001598 -0.000001821 19 6 0.000000234 -0.000000182 0.000000207 20 6 -0.000000447 0.000002920 0.000000650 21 6 0.000000457 -0.000001822 0.000004060 22 6 0.000000437 -0.000003196 -0.000002078 23 6 -0.000000472 0.000001549 0.000000286 24 6 0.000000084 -0.000000747 -0.000001554 25 6 0.000000060 0.000000704 0.000005254 26 6 0.000000318 -0.000001938 -0.000001961 27 6 -0.000000138 0.000000969 -0.000000798 28 6 0.000000355 -0.000001041 -0.000001968 29 6 -0.000000170 0.000001733 -0.000000570 30 6 -0.000000016 0.000000639 -0.000001034 31 6 -0.000000819 0.000001142 -0.000000537 32 1 0.000000209 -0.000001366 -0.000002211 33 1 0.000000265 -0.000001550 0.000001614 34 1 0.000000544 -0.000002560 0.000001053 35 1 -0.000000420 0.000002164 -0.000002745 36 1 -0.000000325 0.000001749 -0.000003017 37 1 -0.000000219 0.000000701 -0.000004407 38 1 -0.000000342 0.000001738 0.000001865 39 1 -0.000000557 0.000003428 0.000000803 40 1 0.000000157 -0.000001161 -0.000000208 41 1 -0.000000728 0.000004224 0.000000925 42 1 0.000000614 -0.000002918 0.000003708 43 1 0.000000693 -0.000004332 -0.000002292 44 1 -0.000000129 0.000001685 0.000006550 45 1 0.000000483 -0.000003116 -0.000002690 46 1 -0.000000331 0.000001704 -0.000000429 47 1 0.000000227 -0.000001886 -0.000002193 48 1 -0.000000530 0.000002952 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 RMS 0.000001817 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 0.000000115 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 100 131 133 DE= 1.05D-11 DEPred=-1.64D-12 R=-6.39D+00 Trust test=-6.39D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00003 0.00296 0.00479 0.00508 0.00619 Eigenvalues --- 0.00922 0.01108 0.01287 0.01524 0.01677 Eigenvalues --- 0.01813 0.01899 0.01995 0.02102 0.02103 Eigenvalues --- 0.02149 0.02163 0.02194 0.02201 0.02209 Eigenvalues --- 0.02214 0.02246 0.02253 0.02267 0.02277 Eigenvalues --- 0.02280 0.02303 0.02312 0.02343 0.02470 Eigenvalues --- 0.02547 0.02687 0.03897 0.03942 0.04681 Eigenvalues --- 0.05037 0.05257 0.05525 0.05611 0.05692 Eigenvalues --- 0.05866 0.06314 0.06672 0.06749 0.07382 Eigenvalues --- 0.08336 0.08505 0.09328 0.10234 0.12439 Eigenvalues --- 0.14668 0.15052 0.15711 0.15922 0.15973 Eigenvalues --- 0.15992 0.16001 0.16005 0.16010 0.16014 Eigenvalues --- 0.16039 0.16108 0.16261 0.16453 0.17549 Eigenvalues --- 0.18640 0.19428 0.21633 0.22006 0.22434 Eigenvalues --- 0.22885 0.23289 0.23509 0.24012 0.24324 Eigenvalues --- 0.24614 0.24788 0.24897 0.25038 0.25247 Eigenvalues --- 0.25848 0.26181 0.26653 0.27394 0.28584 Eigenvalues --- 0.29392 0.29691 0.30921 0.31765 0.32370 Eigenvalues --- 0.32773 0.33692 0.34515 0.34542 0.34572 Eigenvalues --- 0.34660 0.34850 0.34977 0.35360 0.35481 Eigenvalues --- 0.35491 0.35548 0.35593 0.35654 0.35728 Eigenvalues --- 0.35813 0.36052 0.36132 0.36550 0.36851 Eigenvalues --- 0.40463 0.41214 0.42522 0.42911 0.43167 Eigenvalues --- 0.43441 0.43646 0.45293 0.46051 0.46687 Eigenvalues --- 0.46899 0.47293 0.47660 0.47727 0.48045 Eigenvalues --- 0.48532 0.49746 0.50611 0.52132 0.52435 Eigenvalues --- 0.53686 0.54793 0.56232 0.59035 0.61227 Eigenvalues --- 0.65420 0.67534 1.29532 Eigenvalue 1 is 2.54D-05 Eigenvector: D6 D5 D7 D13 D15 1 -0.25882 -0.23884 -0.22963 0.22556 0.22110 D14 D91 D92 D53 D89 1 0.21717 0.20817 0.20043 0.18303 0.18209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.13980641D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24649 0.75351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 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 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.844886D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701309 2.596195 2 9 0 -3.549691 -0.999812 1.766528 3 9 0 -6.991857 -0.956870 -1.398986 4 8 0 -0.814831 0.236492 -1.265643 5 7 0 -2.119193 2.019125 0.700691 6 7 0 1.555773 -1.052689 0.249863 7 7 0 -1.848939 2.725768 -0.421575 8 7 0 -3.658780 3.572136 0.623521 9 7 0 8.633156 0.990295 -1.670487 10 6 0 -1.514148 -0.222365 -0.134585 11 6 0 -0.878715 -1.580852 0.288816 12 6 0 -1.367184 0.817516 1.004028 13 6 0 -2.998761 -0.433021 -0.467693 14 6 0 -0.818943 -2.561849 -0.886568 15 6 0 0.489500 -1.408397 0.897815 16 6 0 -3.943044 -0.806086 0.487338 17 6 0 -3.470910 -0.247493 -1.767022 18 6 0 2.659024 -0.984266 1.074836 19 6 0 -5.286138 -0.988403 0.208157 20 6 0 -4.810067 -0.419800 -2.100281 21 6 0 -3.203796 2.529746 1.300532 22 6 0 2.417582 -1.300370 2.383235 23 6 0 -5.695395 -0.787351 -1.100657 24 6 0 3.954075 -0.573985 0.498434 25 6 0 -2.799281 3.644586 -0.421955 26 6 0 5.152261 -0.726562 1.207348 27 6 0 3.990509 -0.017039 -0.785804 28 6 0 6.357691 -0.323869 0.655584 29 6 0 5.190542 0.387156 -1.349138 30 6 0 6.379753 0.236113 -0.627253 31 6 0 7.625953 0.652924 -1.204326 32 1 0 -1.530206 -1.997641 1.061670 33 1 0 -0.313034 1.081607 1.107523 34 1 0 -1.735202 0.429372 1.952616 35 1 0 -0.160315 -2.178855 -1.666828 36 1 0 -1.815095 -2.714637 -1.308506 37 1 0 -0.436387 -3.527066 -0.546706 38 1 0 -1.012710 1.183299 -1.366094 39 1 0 -2.758102 0.033324 -2.532453 40 1 0 -5.983043 -1.274862 0.985294 41 1 0 -5.163969 -0.273344 -3.113415 42 1 0 -3.613146 2.120622 2.212755 43 1 0 3.102496 -1.307190 3.218099 44 1 0 -2.866911 4.390559 -1.200567 45 1 0 5.152772 -1.174177 2.194902 46 1 0 3.064225 0.097092 -1.336129 47 1 0 7.280697 -0.446795 1.210493 48 1 0 5.210203 0.820040 -2.342830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599889 4.266376 6.292659 0.000000 5 N 5.073720 3.506610 6.083425 2.957298 0.000000 6 N 2.560114 5.326240 8.705738 3.094917 4.810891 7 N 5.960630 4.643307 6.400529 2.824593 1.353463 8 N 7.159217 4.713924 5.975938 4.773207 2.188179 9 N 9.348039 12.813874 15.748213 9.486653 11.058661 10 C 3.851059 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372484 2.392313 3.829917 12 C 3.663049 2.940650 6.368664 2.407092 1.449619 13 C 5.014794 2.369920 4.133587 2.419612 2.855133 14 C 3.920877 4.115320 6.398703 2.823902 5.019499 15 C 1.745048 4.151707 7.838997 3.014546 4.311850 16 C 5.234238 1.352251 3.588345 3.734385 3.369536 17 C 6.251300 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247145 9.962935 4.362999 5.656121 19 C 6.542568 2.333216 2.343797 4.864673 4.395151 20 C 7.400015 4.108183 2.353820 4.133915 4.586350 21 C 5.942850 3.576951 5.813201 4.189441 1.340487 22 C 1.715562 6.006581 10.146958 5.111237 5.867907 23 C 7.497681 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622066 11.115766 5.148913 6.606793 25 C 7.097813 5.188738 6.301244 4.032983 2.089253 26 C 4.705642 8.724180 12.422787 6.530646 7.789066 27 C 4.968937 8.020901 11.039549 4.835888 6.609394 28 C 6.079628 9.992363 13.521553 7.446488 8.794841 29 C 6.287199 9.382043 12.256417 6.007843 7.765137 30 C 6.759446 10.288419 13.446886 7.222851 8.784911 31 C 8.190484 11.681289 14.707471 8.451272 10.023146 32 H 2.775283 2.360256 6.080105 3.304466 4.075736 33 H 3.334516 3.904170 7.419209 2.568645 2.075251 34 H 3.346028 2.317233 6.386496 3.352831 2.059631 35 H 4.387967 4.966482 6.945139 2.534412 5.202441 36 H 4.787590 3.924956 5.467797 3.116332 5.151491 37 H 3.827555 4.629333 7.092706 3.850254 5.928581 38 H 5.212914 4.584273 6.350717 0.972466 2.488877 39 H 6.458436 4.491683 4.493319 2.328602 3.847705 40 H 6.948984 2.570444 2.608374 5.836208 5.085340 41 H 8.352833 5.191097 2.597624 4.752809 5.391983 42 H 5.822920 3.152817 5.825060 4.845592 2.128035 43 H 2.452447 6.815654 11.105682 6.150800 6.683394 44 H 8.043868 6.190795 6.756445 4.633739 3.130106 45 H 4.439305 8.714744 12.667094 7.041139 8.081542 46 H 4.898186 7.387392 10.111359 3.882199 5.891576 47 H 6.780266 10.858744 14.518105 8.493274 9.731321 48 H 7.108247 9.845528 12.366831 6.148324 8.026261 6 7 8 9 10 6 N 0.000000 7 N 5.130266 0.000000 8 N 6.979986 2.254793 0.000000 9 N 7.612547 10.697942 12.767932 0.000000 10 C 3.203383 2.980928 4.424071 10.334279 0.000000 11 C 2.491426 4.471350 5.864647 10.046161 1.558375 12 C 3.551073 2.430197 3.603350 10.353246 1.548997 13 C 4.652167 3.361869 4.203291 11.780239 1.536037 14 C 3.034521 5.407033 6.926097 10.127904 2.553816 15 C 1.297424 4.929544 6.487618 8.869557 2.546985 16 C 5.509465 4.205401 4.389554 12.885807 2.574307 17 C 5.475738 3.644352 4.509940 12.167574 2.548410 18 C 1.379284 6.027050 7.802509 6.864834 4.411186 19 C 6.842341 5.099605 4.859973 14.184192 3.864219 20 C 6.815251 4.634753 4.967908 13.523806 3.842658 21 C 6.049070 2.199935 1.323605 12.300825 3.533919 22 C 2.314160 6.502303 7.984992 7.766155 4.791662 23 C 7.380634 5.253417 5.111332 14.449641 4.328432 24 C 2.458210 6.738676 8.669575 5.389341 5.515960 25 C 6.440670 1.321884 1.355362 11.802742 4.085028 26 C 3.736022 7.974257 9.821106 4.831787 6.818799 27 C 2.841322 6.461795 8.566212 4.832345 5.546846 28 C 4.873828 8.820960 10.747539 3.509327 7.912050 29 C 4.223920 7.475545 9.609682 3.509791 6.841018 30 C 5.069627 8.599538 10.652025 2.595179 7.922538 31 C 6.470770 9.730516 11.798645 1.159993 9.244021 32 H 3.327947 4.961068 5.978731 10.940126 2.140769 33 H 2.963653 2.720370 4.198930 9.368030 2.164683 34 H 3.990788 3.305020 3.917093 10.997471 2.197734 35 H 2.808366 5.334551 7.110476 9.347121 2.829927 36 H 4.068579 5.512331 6.830477 11.091596 2.771296 37 H 3.275022 6.411622 7.883649 10.194413 3.500352 38 H 3.769359 1.992637 4.082498 9.652598 1.934927 39 H 5.246925 3.540005 4.826446 11.463836 2.713404 40 H 7.577860 5.922427 5.387622 15.027221 4.725769 41 H 7.554731 5.218247 5.569380 13.929806 4.711392 42 H 6.374996 3.227743 2.152822 12.896865 3.924969 43 H 3.356717 7.350421 8.732383 7.730777 5.807818 44 H 7.161902 2.101101 2.150388 12.001424 4.923956 45 H 4.091006 8.430864 10.131149 5.633759 7.126029 46 H 2.472407 5.646726 7.817605 5.650009 4.744182 47 H 5.836495 9.801992 11.669127 3.492051 8.899939 48 H 4.856338 7.560059 9.748442 3.492512 7.154009 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838011 4.492073 17 C 3.567042 3.638492 1.394848 3.628274 4.912626 18 C 3.672783 4.411552 5.890144 4.293265 2.217670 19 C 4.447795 4.387819 2.448942 4.861069 5.831811 20 C 4.744613 4.798034 2.438513 4.689408 6.168574 21 C 4.829761 2.528396 3.456392 6.032849 5.414018 22 C 3.915461 4.551056 6.181979 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193694 6.529358 24 C 4.941010 5.523378 7.021054 5.352713 3.585949 25 C 5.612395 3.475148 4.082739 6.531266 6.171751 26 C 6.160047 6.702887 8.326529 6.588478 4.722505 27 C 5.225864 5.710066 7.008861 5.442154 4.126441 28 C 7.353917 7.816513 9.424270 7.674038 5.972483 29 C 6.587247 6.980429 8.277338 6.710031 5.511135 30 C 7.538295 7.938145 9.403708 7.727681 6.302803 31 C 8.919002 9.261773 10.705440 9.041681 7.719909 32 H 1.093370 2.820463 2.635079 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184150 2.624530 34 H 2.746416 1.088995 2.863249 4.224677 3.072344 35 H 2.167545 4.191450 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780691 3.754838 39 H 3.754626 3.880246 2.130405 3.633757 4.938847 40 H 5.160705 5.067992 3.424296 5.641642 6.474511 41 H 5.625670 5.706040 3.422494 5.392157 7.024245 42 H 4.987942 2.864166 3.752780 6.272073 5.569088 43 H 4.950316 5.421672 7.181544 5.813789 3.495956 44 H 6.467529 4.458257 4.880718 7.254567 7.021153 45 H 6.338563 6.920610 8.607335 6.861666 4.845967 46 H 4.582872 5.062878 6.147763 4.727691 3.726421 47 H 8.289245 8.742252 10.415554 8.629907 6.866062 48 H 7.054414 7.379938 8.513130 7.064592 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796696 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512200 4.146600 6.838997 4.231643 4.779692 22 C 6.655548 7.280626 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769768 1.475712 9.254055 9.142608 25 C 4.684387 4.172357 7.311618 5.295855 4.835211 26 C 9.124107 9.134301 2.510020 10.489381 10.501547 27 C 8.073707 7.529188 2.484021 9.380175 8.907312 28 C 10.313389 10.123056 3.780481 11.671356 11.503166 29 C 9.392490 8.694720 3.763646 10.680738 10.061192 30 C 10.434972 9.928167 4.269690 11.759692 11.305402 31 C 11.782705 11.147544 5.704853 13.092408 12.514314 32 H 2.751627 3.851084 4.310075 3.981717 4.821307 33 H 4.138236 4.472326 3.619672 5.461279 5.724294 34 H 2.923690 4.160112 4.698733 4.202662 5.157699 35 H 4.564424 3.834089 4.110042 5.586305 4.990225 36 H 3.375765 3.006453 5.356514 4.162727 3.855262 37 H 4.557370 4.631749 4.321667 5.525822 5.585497 38 H 3.997464 2.872395 4.913056 5.045467 4.186750 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413431 4.633230 7.090508 4.059969 5.146711 43 H 7.572833 8.317695 2.212357 8.917991 9.575034 44 H 5.568860 4.711391 8.037548 6.063859 5.265443 45 H 9.262027 9.535380 2.740327 10.627912 10.875469 46 H 7.296751 6.558383 2.673252 8.561056 7.928151 47 H 11.252752 11.158063 4.654798 12.618374 12.535890 48 H 9.717822 8.765437 4.630817 10.952222 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793424 8.844269 0.000000 24 C 7.842935 2.537896 9.783399 0.000000 25 C 2.091282 7.716045 5.337619 8.015690 0.000000 26 C 8.968607 3.031572 11.090637 1.400532 9.218926 27 C 7.911822 3.763488 9.721587 1.400280 7.722767 28 C 9.999056 4.411665 12.189179 2.421699 10.037922 29 C 9.059600 4.946479 10.951933 2.422017 8.678007 30 C 10.040992 5.207937 12.127687 2.794163 9.793595 31 C 11.272987 6.619144 13.399382 4.229348 10.874173 32 H 4.832721 4.221108 4.846572 5.693976 5.970462 33 H 3.238961 3.841551 6.110555 4.617379 3.884532 34 H 2.644533 4.519188 5.146457 5.957285 4.136237 35 H 6.343416 4.880605 5.735324 4.918554 6.513549 36 H 6.019894 5.791775 4.337552 6.413326 6.495714 37 H 6.910558 4.657024 5.955675 5.393437 7.551915 38 H 3.704682 5.656234 5.087382 5.588691 3.184519 39 H 4.595926 7.261572 3.369160 7.389751 4.182954 40 H 4.722143 8.516184 2.161388 9.973694 6.026413 41 H 5.584131 9.420608 2.144251 9.811960 5.309037 42 H 1.080325 6.935555 4.875527 8.213564 3.150641 43 H 7.626825 1.079885 9.814518 2.942678 8.520625 44 H 3.135540 8.553139 5.900937 8.605763 1.080410 45 H 9.184289 2.744568 11.344297 2.162199 9.659377 46 H 7.222040 4.025508 8.807305 2.146580 6.913836 47 H 10.899197 5.074820 13.184702 3.404353 11.000466 48 H 9.326980 5.884773 11.093185 3.404988 8.707448 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527795 8.391041 33 H 5.757507 4.828269 6.832143 6.066860 6.965465 34 H 7.023443 6.362546 8.230710 7.672633 8.517369 35 H 6.212368 4.762247 7.163727 5.942812 7.048779 36 H 7.669812 6.423028 8.738870 7.661705 8.736507 37 H 6.492497 5.654633 7.606936 6.901259 7.786384 38 H 6.948169 5.177813 7.789837 6.254157 7.489430 39 H 8.782789 6.971159 9.663790 8.044027 9.336557 40 H 11.151006 10.207382 12.381713 11.535202 12.558745 41 H 11.193704 9.449229 12.122564 10.524488 11.819394 42 H 9.270904 8.448462 10.383540 9.653855 10.558174 43 H 2.929468 4.299336 4.257899 5.300037 5.282890 44 H 9.812753 8.162301 10.524468 8.998437 10.153271 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279850 3.311401 0.000000 34 H 9.881674 2.593492 1.778245 0.000000 35 H 8.298123 3.058454 4.283803 4.731120 0.000000 36 H 10.024206 2.492585 4.743928 4.530573 1.775881 37 H 9.105279 2.474359 4.898118 4.856638 1.774419 38 H 8.656441 4.034875 2.572677 3.479114 3.481537 39 H 10.486964 4.307002 4.508512 4.617252 3.520162 40 H 13.918173 4.511763 6.141408 4.678063 6.461820 41 H 12.964748 5.797307 6.571437 6.157509 5.546182 42 H 11.838408 4.756440 3.632056 2.540604 6.742307 43 H 6.622805 5.156436 4.671908 5.293432 5.938708 44 H 11.138677 6.907503 4.774802 5.187902 7.120412 45 H 4.583631 6.828213 6.012153 7.076316 6.644639 46 H 4.597356 5.589824 4.283291 5.827585 3.960676 47 H 2.675805 8.947585 7.746700 9.088721 8.163803 48 H 2.675812 8.059965 6.517629 8.175703 6.188118 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152553 4.691474 2.393580 0.000000 40 H 4.970539 6.179388 6.022938 4.948347 0.000000 41 H 4.520239 6.286870 4.733697 2.493945 4.298062 42 H 6.245958 7.042925 4.522056 5.254037 4.318840 43 H 6.830356 5.623638 6.644719 8.319401 9.355933 44 H 7.183437 8.308054 3.708365 4.557549 6.825339 45 H 7.949720 6.655164 7.500104 9.294507 11.201770 46 H 5.631549 5.100196 4.219258 5.944303 9.440567 47 H 9.706797 8.492892 8.836098 10.724628 13.291471 48 H 7.932122 7.348971 6.309566 8.009291 11.863969 41 42 43 44 45 41 H 0.000000 42 H 6.041871 0.000000 43 H 10.463811 7.606606 0.000000 44 H 5.539625 4.166563 9.360704 0.000000 45 H 11.637219 9.364685 2.295268 10.334932 0.000000 46 H 8.426098 7.827932 4.765970 7.323292 4.294920 47 H 13.175583 11.237080 4.714671 11.497268 2.454834 48 H 10.460054 10.014806 6.315969 8.904670 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290030750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868861851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2900 1143. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000537 -0.000003476 -0.000002327 2 9 0.000000368 -0.000002264 -0.000000383 3 9 -0.000000405 0.000002008 0.000000446 4 8 -0.000000289 0.000001652 0.000000593 5 7 0.000000201 -0.000000976 0.000003303 6 7 -0.000000026 -0.000000401 -0.000001567 7 7 -0.000000212 0.000000450 0.000004192 8 7 0.000000312 -0.000000639 0.000005619 9 7 -0.000000372 0.000001930 -0.000000546 10 6 -0.000000071 0.000000178 0.000000291 11 6 0.000000018 -0.000000360 -0.000001760 12 6 0.000000263 -0.000001311 0.000001470 13 6 -0.000000166 0.000000643 0.000000242 14 6 -0.000000269 0.000001166 -0.000003065 15 6 0.000000193 -0.000001213 -0.000001896 16 6 0.000000239 -0.000000522 -0.000000085 17 6 -0.000000396 0.000002382 0.000000605 18 6 0.000000261 -0.000001485 -0.000001768 19 6 -0.000000069 -0.000000165 -0.000000039 20 6 -0.000000441 0.000002876 0.000000652 21 6 0.000000577 -0.000001733 0.000004199 22 6 0.000000545 -0.000003298 -0.000002158 23 6 -0.000000204 0.000001561 0.000000490 24 6 0.000000084 -0.000000815 -0.000001595 25 6 0.000000020 0.000000686 0.000005483 26 6 0.000000283 -0.000001717 -0.000002048 27 6 -0.000000165 0.000000849 -0.000000814 28 6 0.000000125 -0.000001021 -0.000001811 29 6 -0.000000236 0.000001538 -0.000000530 30 6 -0.000000141 0.000000615 -0.000001022 31 6 -0.000000250 0.000001340 -0.000000782 32 1 0.000000216 -0.000001417 -0.000002160 33 1 0.000000290 -0.000001486 0.000001627 34 1 0.000000469 -0.000002543 0.000001054 35 1 -0.000000435 0.000002168 -0.000002718 36 1 -0.000000363 0.000001736 -0.000003042 37 1 -0.000000204 0.000000695 -0.000004446 38 1 -0.000000267 0.000001813 0.000001884 39 1 -0.000000568 0.000003384 0.000000811 40 1 0.000000212 -0.000001162 -0.000000174 41 1 -0.000000725 0.000004214 0.000000941 42 1 0.000000560 -0.000002834 0.000003787 43 1 0.000000721 -0.000004361 -0.000002318 44 1 -0.000000169 0.000001650 0.000006546 45 1 0.000000476 -0.000003037 -0.000002568 46 1 -0.000000292 0.000001603 -0.000000478 47 1 0.000000264 -0.000001780 -0.000002128 48 1 -0.000000499 0.000002878 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001806 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 0.000000070 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 134 DE= -7.28D-12 DEPred=-6.84D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00003 0.00219 0.00296 0.00500 0.00570 Eigenvalues --- 0.00660 0.00947 0.01188 0.01529 0.01605 Eigenvalues --- 0.01819 0.01879 0.01983 0.02097 0.02103 Eigenvalues --- 0.02149 0.02162 0.02194 0.02196 0.02209 Eigenvalues --- 0.02213 0.02234 0.02252 0.02257 0.02274 Eigenvalues --- 0.02279 0.02285 0.02314 0.02354 0.02468 Eigenvalues --- 0.02537 0.02686 0.03682 0.03909 0.04665 Eigenvalues --- 0.04978 0.05231 0.05525 0.05608 0.05676 Eigenvalues --- 0.05888 0.06385 0.06555 0.06754 0.07281 Eigenvalues --- 0.08104 0.08391 0.08531 0.09365 0.12403 Eigenvalues --- 0.14514 0.15037 0.15627 0.15919 0.15972 Eigenvalues --- 0.15994 0.16000 0.16006 0.16007 0.16015 Eigenvalues --- 0.16046 0.16100 0.16256 0.16456 0.17439 Eigenvalues --- 0.17968 0.19317 0.21689 0.21985 0.22533 Eigenvalues --- 0.22866 0.23195 0.23388 0.23901 0.24243 Eigenvalues --- 0.24553 0.24799 0.24944 0.25050 0.25220 Eigenvalues --- 0.25833 0.26171 0.26594 0.27396 0.28447 Eigenvalues --- 0.28621 0.29594 0.29967 0.31812 0.32253 Eigenvalues --- 0.32719 0.33729 0.34509 0.34535 0.34542 Eigenvalues --- 0.34654 0.34697 0.34901 0.35091 0.35380 Eigenvalues --- 0.35488 0.35535 0.35594 0.35651 0.35727 Eigenvalues --- 0.35748 0.35993 0.36057 0.36405 0.36777 Eigenvalues --- 0.39979 0.40496 0.42159 0.42551 0.43077 Eigenvalues --- 0.43457 0.43728 0.45339 0.45906 0.46632 Eigenvalues --- 0.46877 0.47289 0.47642 0.47729 0.48062 Eigenvalues --- 0.48545 0.49733 0.50325 0.52087 0.52468 Eigenvalues --- 0.53718 0.54772 0.56251 0.59067 0.61213 Eigenvalues --- 0.65449 0.76806 1.30640 Eigenvalue 1 is 2.66D-05 Eigenvector: D6 D91 D92 D5 D7 1 -0.26050 0.25489 0.24395 -0.23791 -0.22508 D89 D90 D53 D51 D65 1 0.22482 0.21387 0.19507 0.18885 0.18408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.84756081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82300 0.17700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.289178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701324 2.596181 2 9 0 -3.549686 -0.999807 1.766529 3 9 0 -6.991866 -0.956872 -1.398970 4 8 0 -0.814838 0.236494 -1.265655 5 7 0 -2.119196 2.019123 0.700687 6 7 0 1.555774 -1.052685 0.249858 7 7 0 -1.848966 2.725755 -0.421593 8 7 0 -3.658763 3.572155 0.623554 9 7 0 8.633165 0.990295 -1.670470 10 6 0 -1.514151 -0.222365 -0.134595 11 6 0 -0.878714 -1.580852 0.288801 12 6 0 -1.367183 0.817516 1.004018 13 6 0 -2.998765 -0.433021 -0.467696 14 6 0 -0.818938 -2.561841 -0.886590 15 6 0 0.489499 -1.408398 0.897804 16 6 0 -3.943044 -0.806083 0.487341 17 6 0 -3.470919 -0.247496 -1.767023 18 6 0 2.659024 -0.984270 1.074833 19 6 0 -5.286139 -0.988401 0.208166 20 6 0 -4.810078 -0.419804 -2.100275 21 6 0 -3.203771 2.529765 1.300558 22 6 0 2.417579 -1.300386 2.383228 23 6 0 -5.695402 -0.787353 -1.100646 24 6 0 3.954076 -0.573988 0.498436 25 6 0 -2.799296 3.644586 -0.421949 26 6 0 5.152256 -0.726534 1.207367 27 6 0 3.990519 -0.017070 -0.785815 28 6 0 6.357688 -0.323840 0.655607 29 6 0 5.190554 0.387124 -1.349144 30 6 0 6.379759 0.236112 -0.627242 31 6 0 7.625960 0.652924 -1.204311 32 1 0 -1.530204 -1.997648 1.061651 33 1 0 -0.313032 1.081608 1.107508 34 1 0 -1.735196 0.429371 1.952607 35 1 0 -0.160311 -2.178840 -1.666847 36 1 0 -1.815089 -2.714630 -1.308530 37 1 0 -0.436379 -3.527060 -0.546734 38 1 0 -1.012725 1.183300 -1.366107 39 1 0 -2.758114 0.033318 -2.532457 40 1 0 -5.983040 -1.274858 0.985307 41 1 0 -5.163985 -0.273350 -3.113408 42 1 0 -3.613100 2.120653 2.212797 43 1 0 3.102491 -1.307217 3.218094 44 1 0 -2.866942 4.390554 -1.200565 45 1 0 5.152761 -1.174122 2.194932 46 1 0 3.064240 0.097038 -1.336154 47 1 0 7.280689 -0.446742 1.210531 48 1 0 5.210221 0.819986 -2.342846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755347 4.676626 0.000000 4 O 4.599896 4.266376 6.292659 0.000000 5 N 5.073726 3.506603 6.083421 2.957298 0.000000 6 N 2.560113 5.326238 8.705743 3.094925 4.810890 7 N 5.960644 4.643290 6.400502 2.824585 1.353463 8 N 7.159217 4.713930 5.975974 4.773222 2.188178 9 N 9.348041 12.813872 15.748230 9.486667 11.058668 10 C 3.851061 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107312 6.372484 2.392312 3.829918 12 C 3.663054 2.940647 6.368663 2.407091 1.449619 13 C 5.014791 2.369920 4.133587 2.419613 2.855131 14 C 3.920875 4.115334 6.398711 2.823896 5.019498 15 C 1.745047 4.151704 7.838997 3.014551 4.311850 16 C 5.234230 1.352251 3.588345 3.734385 3.369530 17 C 6.251297 3.613608 3.610504 2.745976 3.613075 18 C 2.534346 6.247140 9.962937 4.363011 5.656124 19 C 6.542559 2.333216 2.343797 4.864673 4.395146 20 C 7.400010 4.108183 2.353820 4.133916 4.586349 21 C 5.942846 3.576963 5.813239 4.189456 1.340486 22 C 1.715562 6.006573 10.146954 5.111249 5.867914 23 C 7.497672 3.587468 1.341102 4.989528 4.889821 24 C 3.981617 7.622062 11.115772 5.148926 6.606797 25 C 7.097822 5.188729 6.301240 4.032989 2.089252 26 C 4.705641 8.724169 12.422791 6.530656 7.789055 27 C 4.968939 8.020905 11.039563 4.835907 6.609417 28 C 6.079627 9.992354 13.521561 7.446499 8.794832 29 C 6.287201 9.382046 12.256434 6.007862 7.765158 30 C 6.759448 10.288416 13.446900 7.222866 8.784917 31 C 8.190485 11.681287 14.707487 8.451288 10.023153 32 H 2.775280 2.360264 6.080100 3.304466 4.075741 33 H 3.334529 3.904168 7.419209 2.568643 2.075251 34 H 3.346028 2.317229 6.386495 3.352830 2.059630 35 H 4.387968 4.966493 6.945150 2.534404 5.202437 36 H 4.787588 3.924975 5.467807 3.116324 5.151490 37 H 3.827553 4.629349 7.092713 3.850249 5.928582 38 H 5.212927 4.584270 6.350712 0.972467 2.488878 39 H 6.458436 4.491683 4.493320 2.328603 3.847708 40 H 6.948971 2.570443 2.608375 5.836208 5.085333 41 H 8.352829 5.191097 2.597624 4.752811 5.391984 42 H 5.822910 3.152848 5.825125 4.845611 2.128036 43 H 2.452447 6.815644 11.105677 6.150814 6.683405 44 H 8.043880 6.190782 6.756429 4.633743 3.130106 45 H 4.439303 8.714728 12.667095 7.041146 8.081519 46 H 4.898190 7.387403 10.111376 3.882224 5.891616 47 H 6.780265 10.858730 14.518111 8.493283 9.731303 48 H 7.108250 9.845536 12.366853 6.148345 8.026293 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.979985 2.254792 0.000000 9 N 7.612548 10.697971 12.767930 0.000000 10 C 3.203385 2.980919 4.424085 10.334286 0.000000 11 C 2.491427 4.471344 5.864659 10.046162 1.558375 12 C 3.551068 2.430197 3.603350 10.353245 1.548997 13 C 4.652171 3.361849 4.203316 11.780250 1.536038 14 C 3.034522 5.407019 6.926114 10.127901 2.553815 15 C 1.297424 4.929549 6.487620 8.869557 2.546986 16 C 5.509466 4.205378 4.389572 12.885812 2.574306 17 C 5.475745 3.644329 4.509975 12.167592 2.548410 18 C 1.379284 6.027068 7.802506 6.864835 4.411191 19 C 6.842342 5.099579 4.859997 14.184200 3.864219 20 C 6.815258 4.634728 4.967948 13.523827 3.842658 21 C 6.049065 2.199935 1.323606 12.300814 3.533935 22 C 2.314159 6.502326 7.984989 7.766157 4.791666 23 C 7.380638 5.253390 5.111367 14.449655 4.328432 24 C 2.458210 6.738698 8.669572 5.389342 5.515965 25 C 6.440676 1.321884 1.355362 11.802763 4.085031 26 C 3.736025 7.974266 9.821080 4.831788 6.818800 27 C 2.841319 6.461837 8.566234 4.832345 5.546857 28 C 4.873830 8.820973 10.747516 3.509328 7.912052 29 C 4.223918 7.475587 9.609702 3.509791 6.841029 30 C 5.069628 8.599566 10.652023 2.595179 7.922545 31 C 6.470770 9.730545 11.798643 1.159993 9.244028 32 H 3.327946 4.961065 5.978746 10.940126 2.140769 33 H 2.963647 2.720379 4.198923 9.368027 2.164683 34 H 3.990780 3.305019 3.917090 10.997464 2.197733 35 H 2.808369 5.334536 7.110489 9.347120 2.829925 36 H 4.068581 5.512313 6.830501 11.091595 2.771295 37 H 3.275021 6.411611 7.883666 10.194405 3.500352 38 H 3.769371 1.992630 4.082511 9.652620 1.934927 39 H 5.246934 3.539988 4.826483 11.463859 2.713404 40 H 7.577860 5.922402 5.387641 15.027225 4.725769 41 H 7.554739 5.218223 5.569424 13.929831 4.711392 42 H 6.374987 3.227743 2.152821 12.896840 3.924993 43 H 3.356716 7.350450 8.732381 7.730780 5.807823 44 H 7.161912 2.101101 2.150387 12.001459 4.923957 45 H 4.091011 8.430862 10.131108 5.633760 7.126027 46 H 2.472401 5.646784 7.817651 5.650009 4.744199 47 H 5.836498 9.801998 11.669091 3.492053 8.899939 48 H 4.856335 7.560112 9.748479 3.492512 7.154023 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532141 3.910886 3.075548 0.000000 15 C 1.507525 2.900559 3.870909 2.495295 0.000000 16 C 3.166987 3.088380 1.393891 3.838022 4.492071 17 C 3.567041 3.638492 1.394847 3.628273 4.912628 18 C 3.672784 4.411551 5.890148 4.293266 2.217670 19 C 4.447797 4.387817 2.448942 4.861079 5.831809 20 C 4.744612 4.798034 2.438513 4.689409 6.168575 21 C 4.829774 2.528397 3.456422 6.032868 5.414018 22 C 3.915461 4.551060 6.181980 4.770537 2.436318 23 C 5.075499 5.073332 2.792494 5.193701 6.529357 24 C 4.941010 5.523377 7.021060 5.352712 3.585949 25 C 5.612398 3.475149 4.082739 6.531267 6.171756 26 C 6.160050 6.702874 8.326532 6.588487 4.722507 27 C 5.225862 5.710079 7.008873 5.442140 4.126439 28 C 7.353920 7.816502 9.424274 7.674046 5.972484 29 C 6.587246 6.980439 8.277351 6.710019 5.511134 30 C 7.538297 7.938145 9.403718 7.727680 6.302804 31 C 8.919003 9.261773 10.705451 9.041680 7.719910 32 H 1.093370 2.820469 2.635077 2.149385 2.110276 33 H 2.842354 1.091645 3.462446 4.184148 2.624531 34 H 2.746418 1.088995 2.863249 4.224680 3.072340 35 H 2.167545 4.191445 3.541563 1.090541 2.755589 36 H 2.171109 4.245533 2.704409 1.092564 3.447503 37 H 2.163678 4.706014 4.018102 1.092474 2.726292 38 H 3.224471 2.424238 2.713668 3.780684 3.754846 39 H 3.754622 3.880247 2.130405 3.633750 4.938849 40 H 5.160707 5.067989 3.424296 5.641655 6.474508 41 H 5.625667 5.706040 3.422494 5.392156 7.024246 42 H 4.987963 2.864168 3.752826 6.272105 5.569087 43 H 4.950316 5.421679 7.181545 5.813787 3.495956 44 H 6.467530 4.458258 4.880712 7.254564 7.021160 45 H 6.338569 6.920590 8.607334 6.861685 4.845971 46 H 4.582868 5.062904 6.147781 4.727665 3.726419 47 H 8.289248 8.742235 10.415556 8.629919 6.866064 48 H 7.054411 7.379956 8.513147 7.064573 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796704 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135565 2.424631 0.000000 21 C 3.512226 4.146637 6.838988 4.231674 4.779733 22 C 6.655543 7.280630 1.367524 8.010962 8.550805 23 C 2.364912 2.384077 8.635271 1.385967 1.384972 24 C 7.900538 7.769778 1.475712 9.254057 9.142618 25 C 4.684381 4.172362 7.311629 5.295847 4.835213 26 C 9.124103 9.134310 2.510020 10.489379 10.501556 27 C 8.073716 7.529205 2.484022 9.380185 8.907329 28 C 10.313387 10.123067 3.780481 11.671356 11.503178 29 C 9.392499 8.694740 3.763647 10.680749 10.061212 30 C 10.434976 9.928184 4.269691 11.759699 11.305419 31 C 11.782710 11.147562 5.704854 13.092416 12.514334 32 H 2.751628 3.851078 4.310074 3.981716 4.821301 33 H 4.138233 4.472326 3.619673 5.461278 5.724294 34 H 2.923687 4.160112 4.698726 4.202660 5.157699 35 H 4.564434 3.834091 4.110044 5.586317 4.990231 36 H 3.375780 3.006450 5.356515 4.162742 3.855262 37 H 4.557382 4.631747 4.321664 5.525834 5.585497 38 H 3.997460 2.872391 4.913073 5.045462 4.186745 39 H 3.350796 1.082977 6.587368 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902035 3.399864 1.083115 42 H 3.413480 4.633283 7.090490 4.060027 5.146773 43 H 7.572827 8.317699 2.212357 8.917984 9.575036 44 H 5.568847 4.711387 8.037565 6.063843 5.265434 45 H 9.262019 9.535386 2.740327 10.627905 10.875475 46 H 7.296766 6.558404 2.673254 8.561071 7.928171 47 H 11.252746 11.158073 4.654797 12.618371 12.535900 48 H 9.717835 8.765460 4.630818 10.952237 10.099619 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793461 8.844266 0.000000 24 C 7.842924 2.537897 9.783405 0.000000 25 C 2.091282 7.716058 5.337615 8.015704 0.000000 26 C 8.968576 3.031569 11.090640 1.400532 9.218923 27 C 7.911835 3.763492 9.721600 1.400280 7.722804 28 C 9.999026 4.411663 12.189185 2.421699 10.037923 29 C 9.059610 4.946482 10.951949 2.422017 8.678045 30 C 10.040981 5.207939 12.127699 2.794163 9.793615 31 C 11.272976 6.619146 13.399397 4.229349 10.874194 32 H 4.832740 4.221106 4.846567 5.693975 5.970467 33 H 3.238951 3.841561 6.110554 4.617378 3.884534 34 H 2.644530 4.519185 5.146456 5.957278 4.136235 35 H 6.343430 4.880606 5.735333 4.918555 6.513548 36 H 6.019921 5.791774 4.337561 6.413325 6.495715 37 H 6.910577 4.657020 5.955681 5.393432 7.551917 38 H 3.704694 5.656253 5.087377 5.588711 3.184525 39 H 4.595962 7.261579 3.369160 7.389765 4.182965 40 H 4.722168 8.516175 2.161388 9.973692 6.026403 41 H 5.584173 9.420612 2.144251 9.811974 5.309042 42 H 1.080325 6.935535 4.875590 8.213543 3.150641 43 H 7.626816 1.079885 9.814514 2.942679 8.520643 44 H 3.135540 8.553159 5.900922 8.605786 1.080410 45 H 9.184243 2.744561 11.344296 2.162200 9.659360 46 H 7.222076 4.025515 8.807322 2.146580 6.913893 47 H 10.899156 5.074816 13.184706 3.404353 11.000457 48 H 9.327004 5.884777 11.093205 3.404988 8.707501 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385520 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719988 3.720278 2.453952 2.454145 1.435186 32 H 6.803840 6.149325 8.073744 7.527793 8.391040 33 H 5.757492 4.828283 6.832130 6.066870 6.965463 34 H 7.023424 6.362552 8.230693 7.672637 8.517362 35 H 6.212380 4.762232 7.163737 5.942800 7.048779 36 H 7.669821 6.423017 8.738878 7.661695 8.736507 37 H 6.492508 5.654609 7.606943 6.901237 7.786377 38 H 6.948181 5.177844 7.789851 6.254187 7.489453 39 H 8.782802 6.971180 9.663807 8.044050 9.336578 40 H 11.150999 10.207388 12.381708 11.535210 12.558747 41 H 11.193717 9.449249 12.122581 10.524511 11.819416 42 H 9.270859 8.448465 10.383497 9.653853 10.558151 43 H 2.929462 4.299343 4.257895 5.300043 5.282893 44 H 9.812759 8.162348 10.524480 8.998487 10.153303 45 H 1.084261 3.402121 2.131748 3.872905 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279848 3.311410 0.000000 34 H 9.881667 2.593501 1.778245 0.000000 35 H 8.298124 3.058454 4.283795 4.731118 0.000000 36 H 10.024206 2.492585 4.743927 4.530578 1.775881 37 H 9.105272 2.474360 4.898118 4.856643 1.774419 38 H 8.656463 4.034876 2.572680 3.479114 3.481529 39 H 10.486987 4.306995 4.508513 4.617253 3.520157 40 H 13.918177 4.511762 6.141405 4.678060 6.461832 41 H 12.964773 5.797300 6.571438 6.157510 5.546186 42 H 11.838384 4.756469 3.632042 2.540602 6.742332 43 H 6.622808 5.156434 4.671922 5.293431 5.938708 44 H 11.138711 6.907504 4.774807 5.187901 7.120408 45 H 4.583631 6.828217 6.012130 7.076288 6.644662 46 H 4.597357 5.589821 4.283320 5.827605 3.960645 47 H 2.675806 8.947587 7.746680 9.088697 8.163819 48 H 2.675812 8.059962 6.517646 8.175715 6.188097 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980071 4.815707 0.000000 39 H 3.152541 4.691465 2.393578 0.000000 40 H 4.970558 6.179402 6.022933 4.948347 0.000000 41 H 4.520236 6.286867 4.733693 2.493945 4.298062 42 H 6.246003 7.042957 4.522072 5.254085 4.318894 43 H 6.830354 5.623632 6.644740 8.319409 9.355921 44 H 7.183431 8.308053 3.708369 4.557552 6.825320 45 H 7.949739 6.655188 7.500110 9.294518 11.201759 46 H 5.631526 5.100157 4.219301 5.944326 9.440580 47 H 9.706810 8.492907 8.836108 10.724643 13.291463 48 H 7.932106 7.348939 6.309601 8.009317 11.863982 41 42 43 44 45 41 H 0.000000 42 H 6.041933 0.000000 43 H 10.463815 7.606582 0.000000 44 H 5.539619 4.166563 9.360730 0.000000 45 H 11.637230 9.364624 2.295251 10.334924 0.000000 46 H 8.426120 7.827959 4.765980 7.323358 4.294920 47 H 13.175599 11.237023 4.714664 11.497270 2.454833 48 H 10.460081 10.014820 6.315977 8.904736 4.956934 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627178 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9280570463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8859402363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000763 -0.000003555 -0.000002052 2 9 0.000000449 -0.000002281 -0.000000419 3 9 -0.000000133 0.000002025 0.000000535 4 8 -0.000000342 0.000001647 0.000000599 5 7 0.000000785 -0.000000958 0.000003414 6 7 0.000000048 -0.000000427 -0.000001949 7 7 -0.000000157 0.000000771 0.000004520 8 7 0.000000067 -0.000000543 0.000005707 9 7 0.000000017 0.000002057 -0.000000694 10 6 0.000000022 0.000000453 -0.000000151 11 6 -0.000000035 -0.000000383 -0.000001614 12 6 0.000000102 -0.000001302 0.000001737 13 6 -0.000000015 0.000000587 0.000000624 14 6 -0.000000224 0.000001195 -0.000002960 15 6 0.000000138 -0.000001301 -0.000002062 16 6 -0.000000178 -0.000000557 -0.000000346 17 6 -0.000000418 0.000002208 0.000000531 18 6 0.000000204 -0.000001648 -0.000001801 19 6 0.000000405 -0.000000171 0.000000330 20 6 -0.000000392 0.000002929 0.000000628 21 6 0.000000072 -0.000001798 0.000004115 22 6 0.000000322 -0.000003131 -0.000002122 23 6 -0.000000706 0.000001541 0.000000210 24 6 0.000000034 -0.000000666 -0.000001535 25 6 0.000000046 0.000000671 0.000005123 26 6 0.000000261 -0.000001926 -0.000001841 27 6 -0.000000110 0.000000841 -0.000000734 28 6 0.000000517 -0.000000978 -0.000001873 29 6 -0.000000289 0.000001752 -0.000000803 30 6 -0.000000071 0.000000574 -0.000000940 31 6 -0.000000859 0.000001137 -0.000000550 32 1 0.000000165 -0.000001344 -0.000002234 33 1 0.000000272 -0.000001562 0.000001576 34 1 0.000000596 -0.000002583 0.000001076 35 1 -0.000000425 0.000002157 -0.000002751 36 1 -0.000000345 0.000001748 -0.000003033 37 1 -0.000000240 0.000000701 -0.000004368 38 1 -0.000000348 0.000001636 0.000001915 39 1 -0.000000555 0.000003449 0.000000803 40 1 0.000000132 -0.000001152 -0.000000234 41 1 -0.000000717 0.000004213 0.000000921 42 1 0.000000722 -0.000002994 0.000003703 43 1 0.000000659 -0.000004338 -0.000002274 44 1 -0.000000087 0.000001641 0.000006573 45 1 0.000000485 -0.000003042 -0.000002731 46 1 -0.000000329 0.000001673 -0.000000447 47 1 0.000000202 -0.000001844 -0.000002195 48 1 -0.000000508 0.000002877 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001815 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 0.000000095 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 100 135 DE= 3.87D-11 DEPred=-4.29D-11 R=-9.01D-01 Trust test=-9.01D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00003 0.00296 0.00422 0.00501 0.00567 Eigenvalues --- 0.00671 0.00952 0.01189 0.01527 0.01608 Eigenvalues --- 0.01817 0.01882 0.01983 0.02097 0.02104 Eigenvalues --- 0.02149 0.02163 0.02195 0.02197 0.02209 Eigenvalues --- 0.02213 0.02236 0.02252 0.02259 0.02273 Eigenvalues --- 0.02279 0.02286 0.02313 0.02350 0.02469 Eigenvalues --- 0.02539 0.02686 0.03674 0.03904 0.04660 Eigenvalues --- 0.04981 0.05231 0.05525 0.05609 0.05678 Eigenvalues --- 0.05892 0.06374 0.06572 0.06763 0.07284 Eigenvalues --- 0.08128 0.08391 0.08531 0.09365 0.12405 Eigenvalues --- 0.14538 0.15045 0.15630 0.15923 0.15972 Eigenvalues --- 0.15995 0.16000 0.16006 0.16007 0.16015 Eigenvalues --- 0.16045 0.16102 0.16256 0.16452 0.17443 Eigenvalues --- 0.17983 0.19206 0.21681 0.21987 0.22509 Eigenvalues --- 0.22867 0.23206 0.23385 0.23918 0.24257 Eigenvalues --- 0.24548 0.24799 0.24932 0.25045 0.25219 Eigenvalues --- 0.25834 0.26153 0.26609 0.27395 0.28449 Eigenvalues --- 0.28621 0.29582 0.29993 0.31806 0.32274 Eigenvalues --- 0.32720 0.33694 0.34510 0.34538 0.34542 Eigenvalues --- 0.34657 0.34702 0.34901 0.35095 0.35380 Eigenvalues --- 0.35488 0.35535 0.35594 0.35651 0.35727 Eigenvalues --- 0.35749 0.35994 0.36057 0.36398 0.36779 Eigenvalues --- 0.39942 0.40505 0.42167 0.42549 0.43067 Eigenvalues --- 0.43457 0.43734 0.45344 0.45903 0.46630 Eigenvalues --- 0.46879 0.47281 0.47643 0.47730 0.48070 Eigenvalues --- 0.48543 0.49734 0.50323 0.52090 0.52472 Eigenvalues --- 0.53726 0.54745 0.56248 0.58905 0.61212 Eigenvalues --- 0.65433 0.75913 1.30651 Eigenvalue 1 is 2.59D-05 Eigenvector: D6 D5 D7 D91 D92 1 -0.26108 -0.23995 -0.22858 0.22138 0.21221 D13 D15 D89 D14 D53 1 0.20465 0.19792 0.19445 0.19407 0.19034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.09906374D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76023 0.23977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 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0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 -0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 -0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09730 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84316 -0.00000 0.00000 0.00001 0.00001 -2.84315 D6 -0.75741 -0.00000 0.00000 0.00001 0.00001 -0.75740 D7 1.35579 0.00000 0.00000 0.00001 0.00001 1.35579 D8 3.03745 -0.00000 -0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00000 -0.00001 -0.00002 -1.02796 D11 1.05841 -0.00000 -0.00001 -0.00001 -0.00002 1.05839 D12 3.12154 -0.00000 -0.00000 -0.00001 -0.00002 3.12152 D13 1.97339 -0.00000 -0.00001 -0.00003 -0.00004 1.97335 D14 -2.22345 -0.00000 -0.00001 -0.00003 -0.00004 -2.22349 D15 -0.16032 -0.00000 -0.00001 -0.00003 -0.00004 -0.16035 D16 -0.01600 -0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 -0.00000 -0.00000 -0.00000 3.13212 D18 -3.02903 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11909 0.00000 0.00000 0.00001 0.00002 0.11911 D20 -0.00637 -0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 -0.00000 -0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 -0.00000 -0.00000 -0.00000 -3.13409 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 0.00000 -0.00000 -0.00000 -0.00001 -0.92113 D31 1.25055 -0.00000 -0.00000 -0.00000 -0.00001 1.25054 D32 -2.98698 0.00000 -0.00000 -0.00000 -0.00001 -2.98699 D33 -2.99193 -0.00000 -0.00000 -0.00000 -0.00001 -2.99194 D34 -0.82026 -0.00000 -0.00000 -0.00001 -0.00001 -0.82027 D35 1.22540 -0.00000 -0.00000 -0.00000 -0.00001 1.22539 D36 1.17490 -0.00000 -0.00000 -0.00000 -0.00001 1.17489 D37 -2.93661 -0.00000 -0.00000 -0.00000 -0.00001 -2.93662 D38 -0.89096 -0.00000 -0.00000 -0.00000 -0.00001 -0.89096 D39 1.23018 -0.00000 -0.00000 -0.00000 -0.00000 1.23017 D40 -0.85397 -0.00000 -0.00000 -0.00000 -0.00000 -0.85397 D41 -2.96117 0.00000 -0.00000 -0.00000 -0.00000 -2.96117 D42 -2.99822 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-0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13449 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92636 0.00000 0.00001 0.00002 0.00002 -2.92634 D90 0.21686 0.00000 0.00001 0.00002 0.00002 0.21688 D91 0.22990 0.00000 0.00001 0.00002 0.00003 0.22993 D92 -2.91007 0.00000 0.00001 0.00002 0.00003 -2.91004 D93 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 0.00000 -0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 -0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 -0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000017 0.000004 NO Predicted change in Energy=-3.238446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701313 2.596191 2 9 0 -3.549689 -0.999814 1.766528 3 9 0 -6.991860 -0.956870 -1.398982 4 8 0 -0.814833 0.236493 -1.265645 5 7 0 -2.119193 2.019125 0.700691 6 7 0 1.555774 -1.052689 0.249861 7 7 0 -1.848942 2.725766 -0.421577 8 7 0 -3.658776 3.572140 0.623526 9 7 0 8.633158 0.990297 -1.670482 10 6 0 -1.514149 -0.222365 -0.134587 11 6 0 -0.878715 -1.580852 0.288812 12 6 0 -1.367184 0.817516 1.004027 13 6 0 -2.998762 -0.433021 -0.467693 14 6 0 -0.818942 -2.561847 -0.886574 15 6 0 0.489500 -1.408398 0.897811 16 6 0 -3.943044 -0.806086 0.487339 17 6 0 -3.470913 -0.247492 -1.767021 18 6 0 2.659024 -0.984268 1.074835 19 6 0 -5.286138 -0.988404 0.208159 20 6 0 -4.810070 -0.419799 -2.100278 21 6 0 -3.203791 2.529749 1.300536 22 6 0 2.417582 -1.300374 2.383233 23 6 0 -5.695397 -0.787351 -1.100654 24 6 0 3.954075 -0.573987 0.498434 25 6 0 -2.799282 3.644586 -0.421954 26 6 0 5.152260 -0.726553 1.207354 27 6 0 3.990512 -0.017050 -0.785808 28 6 0 6.357690 -0.323859 0.655590 29 6 0 5.190546 0.387145 -1.349141 30 6 0 6.379754 0.236113 -0.627250 31 6 0 7.625954 0.652925 -1.204322 32 1 0 -1.530205 -1.997643 1.061665 33 1 0 -0.313033 1.081606 1.107521 34 1 0 -1.735201 0.429371 1.952614 35 1 0 -0.160315 -2.178851 -1.666834 36 1 0 -1.815094 -2.714635 -1.308512 37 1 0 -0.436386 -3.527064 -0.546714 38 1 0 -1.012712 1.183300 -1.366095 39 1 0 -2.758105 0.033326 -2.532452 40 1 0 -5.983042 -1.274864 0.985297 41 1 0 -5.163974 -0.273342 -3.113412 42 1 0 -3.613139 2.120626 2.212761 43 1 0 3.102495 -1.307197 3.218098 44 1 0 -2.866914 4.390559 -1.200566 45 1 0 5.152769 -1.174158 2.194911 46 1 0 3.064229 0.097073 -1.336138 47 1 0 7.280694 -0.446776 1.210504 48 1 0 5.210208 0.820021 -2.342836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599890 4.266376 6.292659 0.000000 5 N 5.073721 3.506611 6.083425 2.957298 0.000000 6 N 2.560114 5.326239 8.705740 3.094919 4.810890 7 N 5.960631 4.643306 6.400527 2.824591 1.353463 8 N 7.159217 4.713928 5.975945 4.773209 2.188179 9 N 9.348039 12.813873 15.748217 9.486656 11.058661 10 C 3.851059 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107307 6.372483 2.392313 3.829917 12 C 3.663049 2.940650 6.368664 2.407092 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855133 14 C 3.920877 4.115321 6.398704 2.823901 5.019498 15 C 1.745048 4.151705 7.838997 3.014547 4.311850 16 C 5.234235 1.352251 3.588345 3.734385 3.369536 17 C 6.251299 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247143 9.962935 4.363002 5.656121 19 C 6.542566 2.333216 2.343797 4.864673 4.395152 20 C 7.400014 4.108183 2.353820 4.133915 4.586349 21 C 5.942849 3.576955 5.813207 4.189443 1.340487 22 C 1.715562 6.006578 10.146957 5.111240 5.867908 23 C 7.497678 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622065 11.115767 5.148916 6.606794 25 C 7.097814 5.188739 6.301246 4.032983 2.089253 26 C 4.705642 8.724177 12.422788 6.530649 7.789061 27 C 4.968938 8.020902 11.039553 4.835893 6.609401 28 C 6.079628 9.992360 13.521555 7.446491 8.794837 29 C 6.287200 9.382044 12.256421 6.007848 7.765143 30 C 6.759447 10.288418 13.446890 7.222855 8.784911 31 C 8.190484 11.681288 14.707475 8.451276 10.023147 32 H 2.775282 2.360256 6.080104 3.304466 4.075737 33 H 3.334518 3.904170 7.419210 2.568645 2.075251 34 H 3.346028 2.317232 6.386495 3.352830 2.059631 35 H 4.387968 4.966483 6.945141 2.534409 5.202440 36 H 4.787590 3.924959 5.467798 3.116330 5.151491 37 H 3.827555 4.629335 7.092707 3.850253 5.928581 38 H 5.212916 4.584274 6.350718 0.972466 2.488877 39 H 6.458436 4.491683 4.493320 2.328602 3.847704 40 H 6.948980 2.570443 2.608375 5.836208 5.085341 41 H 8.352832 5.191097 2.597624 4.752809 5.391983 42 H 5.822919 3.152824 5.825069 4.845594 2.128035 43 H 2.452447 6.815650 11.105681 6.150803 6.683395 44 H 8.043869 6.190795 6.756445 4.633739 3.130106 45 H 4.439304 8.714739 12.667094 7.041140 8.081533 46 H 4.898187 7.387395 10.111363 3.882207 5.891589 47 H 6.780266 10.858739 14.518107 8.493276 9.731313 48 H 7.108248 9.845530 12.366837 6.148330 8.026270 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979985 2.254793 0.000000 9 N 7.612547 10.697945 12.767930 0.000000 10 C 3.203384 2.980927 4.424073 10.334281 0.000000 11 C 2.491427 4.471348 5.864648 10.046161 1.558375 12 C 3.551072 2.430197 3.603350 10.353245 1.548997 13 C 4.652168 3.361867 4.203295 11.780242 1.536037 14 C 3.034521 5.407030 6.926099 10.127904 2.553815 15 C 1.297424 4.929545 6.487618 8.869557 2.546985 16 C 5.509465 4.205399 4.389558 12.885808 2.574306 17 C 5.475740 3.644348 4.509944 12.167578 2.548410 18 C 1.379284 6.027052 7.802508 6.864834 4.411188 19 C 6.842341 5.099603 4.859978 14.184194 3.864219 20 C 6.815253 4.634749 4.967913 13.523811 3.842657 21 C 6.049069 2.199935 1.323606 12.300822 3.533921 22 C 2.314160 6.502306 7.984991 7.766155 4.791662 23 C 7.380635 5.253414 5.111338 14.449644 4.328432 24 C 2.458210 6.738679 8.669574 5.389341 5.515962 25 C 6.440671 1.321884 1.355362 11.802743 4.085028 26 C 3.736023 7.974255 9.821098 4.831787 6.818799 27 C 2.841322 6.461804 8.566219 4.832345 5.546849 28 C 4.873829 8.820958 10.747532 3.509326 7.912050 29 C 4.223920 7.475554 9.609688 3.509791 6.841022 30 C 5.069628 8.599541 10.652024 2.595179 7.922540 31 C 6.470770 9.730520 11.798643 1.159993 9.244023 32 H 3.327947 4.961068 5.978734 10.940126 2.140769 33 H 2.963652 2.720371 4.198929 9.368029 2.164683 34 H 3.990787 3.305019 3.917092 10.997469 2.197734 35 H 2.808367 5.334547 7.110476 9.347122 2.829927 36 H 4.068580 5.512328 6.830481 11.091596 2.771295 37 H 3.275021 6.411620 7.883652 10.194411 3.500352 38 H 3.769361 1.992635 4.082499 9.652601 1.934927 39 H 5.246928 3.540001 4.826449 11.463841 2.713404 40 H 7.577860 5.922425 5.387628 15.027222 4.725769 41 H 7.554733 5.218243 5.569385 13.929812 4.711392 42 H 6.374995 3.227743 2.152822 12.896860 3.924972 43 H 3.356717 7.350424 8.732383 7.730778 5.807819 44 H 7.161903 2.101101 2.150388 12.001427 4.923956 45 H 4.091008 8.430858 10.131136 5.633759 7.126028 46 H 2.472405 5.646742 7.817619 5.650009 4.744187 47 H 5.836496 9.801988 11.669115 3.492051 8.899939 48 H 4.856337 7.560072 9.748453 3.492512 7.154013 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838012 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672784 4.411552 5.890145 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861070 5.831810 20 C 4.744613 4.798033 2.438513 4.689408 6.168575 21 C 4.829763 2.528396 3.456396 6.032852 5.414018 22 C 3.915461 4.551057 6.181979 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193695 6.529357 24 C 4.941010 5.523378 7.021056 5.352713 3.585949 25 C 5.612395 3.475148 4.082740 6.531265 6.171752 26 C 6.160048 6.702883 8.326530 6.588482 4.722506 27 C 5.225864 5.710071 7.008864 5.442150 4.126440 28 C 7.353918 7.816510 9.424271 7.674042 5.972483 29 C 6.587247 6.980432 8.277342 6.710027 5.511134 30 C 7.538296 7.938145 9.403710 7.727681 6.302803 31 C 8.919002 9.261772 10.705442 9.041681 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184149 2.624530 34 H 2.746417 1.088995 2.863249 4.224678 3.072344 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424237 2.713671 3.780689 3.754839 39 H 3.754626 3.880245 2.130405 3.633757 4.938848 40 H 5.160705 5.067992 3.424296 5.641644 6.474510 41 H 5.625669 5.706039 3.422494 5.392157 7.024246 42 H 4.987945 2.864166 3.752786 6.272078 5.569089 43 H 4.950316 5.421673 7.181544 5.813789 3.495956 44 H 6.467529 4.458257 4.880718 7.254565 7.021154 45 H 6.338565 6.920604 8.607334 6.861673 4.845969 46 H 4.582870 5.062887 6.147768 4.727683 3.726420 47 H 8.289246 8.742246 10.415554 8.629912 6.866063 48 H 7.054413 7.379944 8.513134 7.064586 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796698 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512205 4.146604 6.838996 4.231649 4.779697 22 C 6.655546 7.280627 1.367524 8.010965 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769770 1.475712 9.254056 9.142611 25 C 4.684388 4.172357 7.311619 5.295856 4.835211 26 C 9.124105 9.134304 2.510020 10.489381 10.501550 27 C 8.073710 7.529192 2.484021 9.380178 8.907316 28 C 10.313388 10.123058 3.780481 11.671356 11.503169 29 C 9.392493 8.694725 3.763646 10.680741 10.061197 30 C 10.434973 9.928171 4.269690 11.759694 11.305406 31 C 11.782706 11.147548 5.704853 13.092410 12.514319 32 H 2.751627 3.851083 4.310075 3.981717 4.821306 33 H 4.138235 4.472326 3.619672 5.461279 5.724294 34 H 2.923689 4.160111 4.698732 4.202661 5.157698 35 H 4.564425 3.834089 4.110043 5.586307 4.990226 36 H 3.375768 3.006453 5.356515 4.162729 3.855262 37 H 4.557372 4.631749 4.321666 5.525824 5.585497 38 H 3.997464 2.872395 4.913058 5.045468 4.186750 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413439 4.633236 7.090506 4.059978 5.146719 43 H 7.572831 8.317696 2.212357 8.917988 9.575034 44 H 5.568860 4.711390 8.037550 6.063859 5.265442 45 H 9.262024 9.535381 2.740327 10.627910 10.875471 46 H 7.296755 6.558388 2.673253 8.561060 7.928156 47 H 11.252750 11.158065 4.654797 12.618373 12.535892 48 H 9.717825 8.765443 4.630818 10.952226 10.099602 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793429 8.844268 0.000000 24 C 7.842933 2.537896 9.783400 0.000000 25 C 2.091282 7.716046 5.337620 8.015691 0.000000 26 C 8.968599 3.031572 11.090638 1.400532 9.218921 27 C 7.911827 3.763489 9.721590 1.400280 7.722776 28 C 9.999048 4.411665 12.189181 2.421699 10.037918 29 C 9.059605 4.946480 10.951937 2.422017 8.678015 30 C 10.040990 5.207938 12.127690 2.794163 9.793597 31 C 11.272984 6.619144 13.399386 4.229348 10.874175 32 H 4.832725 4.221107 4.846571 5.693976 5.970464 33 H 3.238959 3.841553 6.110555 4.617379 3.884533 34 H 2.644533 4.519187 5.146456 5.957284 4.136236 35 H 6.343417 4.880606 5.735325 4.918555 6.513547 36 H 6.019898 5.791775 4.337554 6.413326 6.495714 37 H 6.910561 4.657023 5.955676 5.393436 7.551915 38 H 3.704683 5.656237 5.087382 5.588695 3.184519 39 H 4.595929 7.261574 3.369160 7.389755 4.182954 40 H 4.722149 8.516181 2.161388 9.973693 6.026414 41 H 5.584136 9.420609 2.144251 9.811964 5.309037 42 H 1.080325 6.935553 4.875536 8.213561 3.150641 43 H 7.626824 1.079885 9.814517 2.942678 8.520628 44 H 3.135540 8.553141 5.900936 8.605766 1.080410 45 H 9.184277 2.744566 11.344297 2.162199 9.659368 46 H 7.222052 4.025510 8.807310 2.146580 6.913851 47 H 10.899186 5.074819 13.184703 3.404353 11.000459 48 H 9.326988 5.884774 11.093190 3.404988 8.707461 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757502 4.828275 6.832139 6.066864 6.965464 34 H 7.023438 6.362549 8.230706 7.672636 8.517368 35 H 6.212373 4.762243 7.163731 5.942809 7.048780 36 H 7.669816 6.423025 8.738874 7.661702 8.736508 37 H 6.492501 5.654625 7.606939 6.901252 7.786382 38 H 6.948169 5.177820 7.789838 6.254163 7.489434 39 H 8.782792 6.971165 9.663795 8.044033 9.336562 40 H 11.151004 10.207383 12.381711 11.535204 12.558745 41 H 11.193707 9.449234 12.122569 10.524494 11.819399 42 H 9.270894 8.448466 10.383531 9.653857 10.558171 43 H 2.929467 4.299339 4.257898 5.300039 5.282891 44 H 9.812749 8.162311 10.524465 8.998447 10.153275 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279849 3.311403 0.000000 34 H 9.881672 2.593494 1.778245 0.000000 35 H 8.298124 3.058454 4.283801 4.731119 0.000000 36 H 10.024206 2.492585 4.743928 4.530574 1.775881 37 H 9.105278 2.474359 4.898118 4.856639 1.774419 38 H 8.656444 4.034875 2.572678 3.479114 3.481535 39 H 10.486969 4.307001 4.508512 4.617251 3.520161 40 H 13.918174 4.511762 6.141408 4.678062 6.461821 41 H 12.964754 5.797306 6.571437 6.157508 5.546183 42 H 11.838404 4.756446 3.632054 2.540605 6.742311 43 H 6.622806 5.156435 4.671910 5.293431 5.938709 44 H 11.138680 6.907504 4.774803 5.187902 7.120409 45 H 4.583630 6.828215 6.012144 7.076309 6.644648 46 H 4.597356 5.589823 4.283302 5.827593 3.960666 47 H 2.675805 8.947586 7.746693 9.088715 8.163810 48 H 2.675811 8.059965 6.517636 8.175708 6.188112 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152553 4.691473 2.393580 0.000000 40 H 4.970542 6.179390 6.022938 4.948347 0.000000 41 H 4.520240 6.286870 4.733697 2.493945 4.298062 42 H 6.245965 7.042931 4.522058 5.254042 4.318850 43 H 6.830356 5.623637 6.644722 8.319402 9.355929 44 H 7.183436 8.308053 3.708365 4.557547 6.825340 45 H 7.949727 6.655173 7.500102 9.294510 11.201767 46 H 5.631542 5.100183 4.219270 5.944309 9.440571 47 H 9.706802 8.492898 8.836097 10.724632 13.291469 48 H 7.932117 7.348961 6.309574 8.009298 11.863972 41 42 43 44 45 41 H 0.000000 42 H 6.041878 0.000000 43 H 10.463812 7.606603 0.000000 44 H 5.539624 4.166563 9.360707 0.000000 45 H 11.637222 9.364671 2.295263 10.334924 0.000000 46 H 8.426104 7.827943 4.765973 7.323309 4.294920 47 H 13.175587 11.237067 4.714669 11.497262 2.454834 48 H 10.460060 10.014813 6.315971 8.904685 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288537563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867368813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1608 978. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000534 -0.000003527 -0.000002286 2 9 0.000000413 -0.000002264 -0.000000302 3 9 -0.000000242 0.000002021 0.000000503 4 8 -0.000000249 0.000001571 0.000000626 5 7 0.000000255 -0.000000885 0.000003245 6 7 0.000000015 -0.000000383 -0.000001622 7 7 -0.000000118 0.000000608 0.000003815 8 7 0.000000457 -0.000000819 0.000005821 9 7 -0.000000296 0.000001933 -0.000000583 10 6 0.000000098 0.000000183 0.000000110 11 6 0.000000080 -0.000000448 -0.000001779 12 6 0.000000321 -0.000001452 0.000001552 13 6 0.000000067 0.000000738 0.000000214 14 6 -0.000000249 0.000001147 -0.000003071 15 6 0.000000220 -0.000001176 -0.000001853 16 6 -0.000000104 -0.000000637 0.000000123 17 6 -0.000000572 0.000002385 0.000000377 18 6 0.000000202 -0.000001503 -0.000001897 19 6 -0.000000041 -0.000000145 -0.000000039 20 6 -0.000000519 0.000002842 0.000000775 21 6 0.000000079 -0.000001371 0.000004277 22 6 0.000000507 -0.000003252 -0.000002122 23 6 -0.000000243 0.000001592 0.000000289 24 6 0.000000137 -0.000000798 -0.000001490 25 6 0.000000022 0.000000518 0.000005611 26 6 0.000000254 -0.000001768 -0.000001994 27 6 -0.000000173 0.000000870 -0.000000842 28 6 0.000000133 -0.000001042 -0.000001759 29 6 -0.000000228 0.000001588 -0.000000577 30 6 -0.000000068 0.000000645 -0.000001119 31 6 -0.000000402 0.000001317 -0.000000702 32 1 0.000000161 -0.000001384 -0.000002148 33 1 0.000000326 -0.000001480 0.000001611 34 1 0.000000449 -0.000002594 0.000001149 35 1 -0.000000435 0.000002172 -0.000002712 36 1 -0.000000373 0.000001743 -0.000003038 37 1 -0.000000224 0.000000718 -0.000004420 38 1 -0.000000345 0.000001858 0.000001916 39 1 -0.000000538 0.000003382 0.000000800 40 1 0.000000213 -0.000001153 -0.000000188 41 1 -0.000000685 0.000004199 0.000000980 42 1 0.000000655 -0.000002837 0.000003732 43 1 0.000000724 -0.000004370 -0.000002300 44 1 -0.000000146 0.000001612 0.000006548 45 1 0.000000475 -0.000003024 -0.000002631 46 1 -0.000000308 0.000001604 -0.000000475 47 1 0.000000274 -0.000001799 -0.000002125 48 1 -0.000000514 0.000002864 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001806 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 0.000000086 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 100 136 DE= -7.46D-11 DEPred=-3.24D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00002 0.00219 0.00296 0.00499 0.00572 Eigenvalues --- 0.00664 0.00944 0.01196 0.01531 0.01605 Eigenvalues --- 0.01829 0.01879 0.01982 0.02097 0.02104 Eigenvalues --- 0.02150 0.02163 0.02195 0.02196 0.02209 Eigenvalues --- 0.02214 0.02234 0.02252 0.02258 0.02273 Eigenvalues --- 0.02279 0.02286 0.02314 0.02364 0.02468 Eigenvalues --- 0.02535 0.02687 0.03686 0.03914 0.04674 Eigenvalues --- 0.04976 0.05243 0.05525 0.05608 0.05676 Eigenvalues --- 0.05891 0.06407 0.06550 0.06746 0.07258 Eigenvalues --- 0.08051 0.08412 0.08540 0.09369 0.12428 Eigenvalues --- 0.14533 0.15041 0.15662 0.15956 0.15972 Eigenvalues --- 0.15994 0.16000 0.16006 0.16009 0.16015 Eigenvalues --- 0.16050 0.16106 0.16304 0.16451 0.17434 Eigenvalues --- 0.17955 0.19511 0.21693 0.21995 0.22561 Eigenvalues --- 0.22866 0.23205 0.23395 0.23907 0.24232 Eigenvalues --- 0.24573 0.24801 0.24971 0.25091 0.25230 Eigenvalues --- 0.25832 0.26208 0.26598 0.27398 0.28394 Eigenvalues --- 0.28630 0.29589 0.29966 0.31814 0.32249 Eigenvalues --- 0.32732 0.33741 0.34509 0.34536 0.34542 Eigenvalues --- 0.34653 0.34703 0.34907 0.35096 0.35380 Eigenvalues --- 0.35488 0.35535 0.35594 0.35653 0.35727 Eigenvalues --- 0.35760 0.35995 0.36056 0.36395 0.36787 Eigenvalues --- 0.40008 0.40555 0.42168 0.42553 0.43097 Eigenvalues --- 0.43489 0.43729 0.45347 0.45938 0.46630 Eigenvalues --- 0.46886 0.47300 0.47642 0.47730 0.48062 Eigenvalues --- 0.48562 0.49723 0.50332 0.52097 0.52476 Eigenvalues --- 0.53718 0.54798 0.56260 0.60010 0.61228 Eigenvalues --- 0.65542 0.82463 1.31724 Eigenvalue 1 is 2.34D-05 Eigenvector: D13 D15 D14 D6 D5 1 -0.27602 -0.27525 -0.27159 0.25200 0.23482 D7 D51 D53 D49 D65 1 0.22784 -0.17329 -0.17080 -0.16801 -0.16477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.05354580D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31016 0.68984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 -0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.519690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701333 2.596190 2 9 0 -3.549692 -0.999784 1.766536 3 9 0 -6.991863 -0.956867 -1.398973 4 8 0 -0.814833 0.236476 -1.265654 5 7 0 -2.119174 2.019126 0.700680 6 7 0 1.555769 -1.052695 0.249862 7 7 0 -1.848925 2.725763 -0.421590 8 7 0 -3.658752 3.572147 0.623516 9 7 0 8.633143 0.990332 -1.670471 10 6 0 -1.514148 -0.222371 -0.134591 11 6 0 -0.878719 -1.580860 0.288813 12 6 0 -1.367171 0.817514 1.004017 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818949 -2.561861 -0.886567 15 6 0 0.489496 -1.408410 0.897812 16 6 0 -3.943046 -0.806071 0.487345 17 6 0 -3.470912 -0.247509 -1.767022 18 6 0 2.659019 -0.984276 1.074836 19 6 0 -5.286141 -0.988386 0.208168 20 6 0 -4.810071 -0.419815 -2.100277 21 6 0 -3.203769 2.529757 1.300527 22 6 0 2.417579 -1.300389 2.383232 23 6 0 -5.695399 -0.787350 -1.100648 24 6 0 3.954068 -0.573986 0.498437 25 6 0 -2.799261 3.644588 -0.421968 26 6 0 5.152257 -0.726579 1.207343 27 6 0 3.990498 -0.017014 -0.785790 28 6 0 6.357686 -0.323875 0.655582 29 6 0 5.190529 0.387191 -1.349121 30 6 0 6.379743 0.236132 -0.627244 31 6 0 7.625940 0.652954 -1.204313 32 1 0 -1.530212 -1.997645 1.061668 33 1 0 -0.313018 1.081597 1.107504 34 1 0 -1.735184 0.429375 1.952608 35 1 0 -0.160318 -2.178872 -1.666828 36 1 0 -1.815100 -2.714647 -1.308507 37 1 0 -0.436397 -3.527078 -0.546701 38 1 0 -1.012717 1.183281 -1.366114 39 1 0 -2.758104 0.033296 -2.532457 40 1 0 -5.983046 -1.274832 0.985309 41 1 0 -5.163973 -0.273370 -3.113413 42 1 0 -3.613114 2.120637 2.212755 43 1 0 3.102492 -1.307211 3.218096 44 1 0 -2.866891 4.390559 -1.200581 45 1 0 5.152771 -1.174213 2.194887 46 1 0 3.064211 0.097130 -1.336110 47 1 0 7.280694 -0.446813 1.210485 48 1 0 5.210186 0.820095 -2.342804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599898 4.266377 6.292657 0.000000 5 N 5.073729 3.506600 6.083434 2.957299 0.000000 6 N 2.560115 5.326239 8.705736 3.094916 4.810876 7 N 5.960642 4.643297 6.400535 2.824595 1.353463 8 N 7.159224 4.713910 5.975957 4.773211 2.188179 9 N 9.348039 12.813861 15.748209 9.486645 11.058621 10 C 3.851065 2.891729 5.669524 1.406728 2.467396 11 C 2.834488 3.107315 6.372481 2.392313 3.829917 12 C 3.663057 2.940647 6.368669 2.407091 1.449619 13 C 5.014795 2.369919 4.133588 2.419611 2.855135 14 C 3.920870 4.115337 6.398705 2.823900 5.019500 15 C 1.745048 4.151710 7.838995 3.014549 4.311846 16 C 5.234239 1.352251 3.588344 3.734384 3.369534 17 C 6.251299 3.613607 3.610504 2.745973 3.613085 18 C 2.534346 6.247142 9.962931 4.363001 5.656107 19 C 6.542567 2.333216 2.343797 4.864672 4.395153 20 C 7.400012 4.108183 2.353820 4.133913 4.586362 21 C 5.942855 3.576938 5.813217 4.189443 1.340487 22 C 1.715562 6.006579 10.146954 5.111243 5.867903 23 C 7.497678 3.587469 1.341101 4.989526 4.889833 24 C 3.981616 7.622060 11.115762 5.148911 6.606770 25 C 7.097824 5.188727 6.301256 4.032987 2.089254 26 C 4.705642 8.724177 12.422784 6.530648 7.789051 27 C 4.968936 8.020889 11.039545 4.835879 6.609353 28 C 6.079629 9.992357 13.521550 7.446487 8.794819 29 C 6.287198 9.382030 12.256412 6.007833 7.765093 30 C 6.759446 10.288408 13.446882 7.222845 8.784875 31 C 8.190483 11.681277 14.707467 8.451265 10.023107 32 H 2.775282 2.360268 6.080099 3.304465 4.075737 33 H 3.334529 3.904169 7.419214 2.568643 2.075251 34 H 3.346031 2.317230 6.386504 3.352830 2.059631 35 H 4.387962 4.966497 6.945145 2.534410 5.202441 36 H 4.787585 3.924978 5.467801 3.116328 5.151495 37 H 3.827543 4.629351 7.092707 3.850253 5.928582 38 H 5.212931 4.584268 6.350708 0.972466 2.488880 39 H 6.458435 4.491682 4.493320 2.328599 3.847718 40 H 6.948983 2.570444 2.608374 5.836207 5.085339 41 H 8.352829 5.191097 2.597624 4.752807 5.391998 42 H 5.822920 3.152802 5.825079 4.845592 2.128034 43 H 2.452447 6.815650 11.105677 6.150807 6.683390 44 H 8.043881 6.190783 6.756457 4.633744 3.130107 45 H 4.439306 8.714745 12.667091 7.041143 8.081538 46 H 4.898184 7.387377 10.111354 3.882186 5.891525 47 H 6.780268 10.858740 14.518102 8.493274 9.731304 48 H 7.108246 9.845511 12.366827 6.148310 8.026207 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979972 2.254792 0.000000 9 N 7.612547 10.697905 12.767882 0.000000 10 C 3.203378 2.980929 4.424073 10.334267 0.000000 11 C 2.491426 4.471351 5.864648 10.046161 1.558375 12 C 3.551057 2.430198 3.603350 10.353213 1.548997 13 C 4.652164 3.361871 4.203297 11.780231 1.536037 14 C 3.034523 5.407034 6.926102 10.127913 2.553817 15 C 1.297424 4.929545 6.487615 8.869556 2.546985 16 C 5.509463 4.205397 4.389552 12.885797 2.574307 17 C 5.475734 3.644363 4.509959 12.167569 2.548409 18 C 1.379284 6.027042 7.802494 6.864833 4.411183 19 C 6.842339 5.099603 4.859977 14.184184 3.864220 20 C 6.815248 4.634764 4.967932 13.523803 3.842657 21 C 6.049054 2.199934 1.323606 12.300778 3.533920 22 C 2.314160 6.502306 7.984986 7.766154 4.791662 23 C 7.380631 5.253422 5.111349 14.449636 4.328433 24 C 2.458210 6.738659 8.669550 5.389340 5.515954 25 C 6.440660 1.321884 1.355363 11.802698 4.085030 26 C 3.736021 7.974248 9.821088 4.831786 6.818795 27 C 2.841323 6.461758 8.566168 4.832345 5.546833 28 C 4.873828 8.820944 10.747513 3.509326 7.912044 29 C 4.223921 7.475503 9.609631 3.509791 6.841004 30 C 5.069627 8.599507 10.651984 2.595179 7.922527 31 C 6.470769 9.730481 11.798598 1.159993 9.244009 32 H 3.327948 4.961070 5.978733 10.940127 2.140769 33 H 2.963632 2.720371 4.198931 9.367991 2.164682 34 H 3.990770 3.305020 3.917093 10.997435 2.197734 35 H 2.808367 5.334553 7.110481 9.347130 2.829929 36 H 4.068581 5.512334 6.830487 11.091604 2.771297 37 H 3.275027 6.411623 7.883653 10.194430 3.500353 38 H 3.769362 1.992641 4.082500 9.652589 1.934926 39 H 5.246920 3.540021 4.826469 11.463832 2.713403 40 H 7.577859 5.922423 5.387620 15.027213 4.725770 41 H 7.554727 5.218262 5.569411 13.929804 4.711391 42 H 6.374977 3.227742 2.152823 12.896815 3.924969 43 H 3.356717 7.350424 8.732377 7.730776 5.807819 44 H 7.161894 2.101101 2.150389 12.001380 4.923959 45 H 4.091005 8.430867 10.131144 5.633759 7.126029 46 H 2.472408 5.646677 7.817551 5.650010 4.744164 47 H 5.836494 9.801982 11.669106 3.492049 8.899935 48 H 4.856339 7.560005 9.748379 3.492513 7.153992 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900556 3.870908 2.495293 0.000000 16 C 3.166988 3.088383 1.393891 3.838022 4.492074 17 C 3.567037 3.638497 1.394848 3.628269 4.912623 18 C 3.672783 4.411538 5.890141 4.293266 2.217670 19 C 4.447797 4.387821 2.448942 4.861077 5.831810 20 C 4.744608 4.798040 2.438513 4.689404 6.168571 21 C 4.829761 2.528396 3.456398 6.032853 5.414013 22 C 3.915461 4.551052 6.181977 4.770535 2.436318 23 C 5.075497 5.073338 2.792495 5.193697 6.529356 24 C 4.941009 5.523357 7.021049 5.352717 3.585948 25 C 5.612397 3.475149 4.082743 6.531270 6.171752 26 C 6.160046 6.702873 8.326526 6.588476 4.722504 27 C 5.225865 5.710031 7.008852 5.442167 4.126441 28 C 7.353916 7.816495 9.424266 7.674040 5.972482 29 C 6.587248 6.980392 8.277328 6.710044 5.511134 30 C 7.538295 7.938116 9.403700 7.727688 6.302802 31 C 8.919001 9.261741 10.705432 9.041689 7.719908 32 H 1.093369 2.820465 2.635076 2.149385 2.110277 33 H 2.842350 1.091645 3.462447 4.184145 2.624525 34 H 2.746414 1.088995 2.863252 4.224677 3.072336 35 H 2.167545 4.191448 3.541565 1.090542 2.755585 36 H 2.171109 4.245535 2.704411 1.092563 3.447501 37 H 2.163677 4.706012 4.018102 1.092474 2.726289 38 H 3.224472 2.424241 2.713665 3.780688 3.754845 39 H 3.754618 3.880251 2.130405 3.633747 4.938843 40 H 5.160709 5.067994 3.424296 5.641655 6.474511 41 H 5.625663 5.706047 3.422494 5.392149 7.024241 42 H 4.987940 2.864164 3.752785 6.272076 5.569080 43 H 4.950316 5.421668 7.181542 5.813786 3.495956 44 H 6.467532 4.458258 4.880722 7.254572 7.021155 45 H 6.338561 6.920606 8.607334 6.861659 4.845966 46 H 4.582873 5.062834 6.147752 4.727710 3.726421 47 H 8.289244 8.742238 10.415551 8.629905 6.866062 48 H 7.054414 7.379895 8.513118 7.064610 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630548 6.796694 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756213 1.390717 8.135556 2.424631 0.000000 21 C 3.512199 4.146617 6.838980 4.231648 4.779712 22 C 6.655546 7.280624 1.367524 8.010964 8.550800 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900532 7.769764 1.475712 9.254051 9.142605 25 C 4.684384 4.172374 7.311608 5.295856 4.835230 26 C 9.124103 9.134299 2.510020 10.489378 10.501545 27 C 8.073698 7.529182 2.484021 9.380167 8.907308 28 C 10.313384 10.123052 3.780481 11.671352 11.503163 29 C 9.392480 8.694714 3.763646 10.680729 10.061187 30 C 10.434963 9.928162 4.269690 11.759685 11.305398 31 C 11.782695 11.147539 5.704853 13.092400 12.514310 32 H 2.751629 3.851075 4.310075 3.981717 4.821299 33 H 4.138236 4.472329 3.619655 5.461281 5.724298 34 H 2.923693 4.160117 4.698715 4.202667 5.157706 35 H 4.564436 3.834088 4.110042 5.586316 4.990226 36 H 3.375781 3.006446 5.356515 4.162740 3.855257 37 H 4.557381 4.631743 4.321669 5.525831 5.585491 38 H 3.997457 2.872388 4.913063 5.045459 4.186742 39 H 3.350795 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865428 8.647412 1.082440 3.409952 41 H 3.839256 2.163306 8.902024 3.399864 1.083115 42 H 3.413431 4.633245 7.090487 4.059976 5.146731 43 H 7.572830 8.317693 2.212357 8.917986 9.575031 44 H 5.568857 4.711409 8.037540 6.063859 5.265462 45 H 9.262026 9.535378 2.740327 10.627910 10.875467 46 H 7.296740 6.558376 2.673252 8.561046 7.928146 47 H 11.252748 11.158060 4.654798 12.618371 12.535887 48 H 9.717809 8.765430 4.630817 10.952212 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793439 8.844266 0.000000 24 C 7.842908 2.537896 9.783395 0.000000 25 C 2.091283 7.716045 5.337630 8.015670 0.000000 26 C 8.968588 3.031574 11.090634 1.400532 9.218914 27 C 7.911778 3.763486 9.721582 1.400280 7.722727 28 C 9.999029 4.411666 12.189176 2.421699 10.037902 29 C 9.059551 4.946478 10.951928 2.422017 8.677960 30 C 10.040951 5.207937 12.127682 2.794162 9.793559 31 C 11.272941 6.619143 13.399377 4.229348 10.874132 32 H 4.832723 4.221108 4.846567 5.693977 5.970465 33 H 3.238961 3.841549 6.110559 4.617352 3.884534 34 H 2.644533 4.519177 5.146464 5.957260 4.136238 35 H 6.343419 4.880601 5.735330 4.918558 6.513553 36 H 6.019903 5.791773 4.337557 6.413329 6.495721 37 H 6.910561 4.657019 5.955676 5.393445 7.551919 38 H 3.704683 5.656248 5.087374 5.588693 3.184522 39 H 4.595944 7.261571 3.369160 7.389748 4.182976 40 H 4.722143 8.516181 2.161388 9.973689 6.026409 41 H 5.584155 9.420605 2.144251 9.811958 5.309062 42 H 1.080325 6.935541 4.875544 8.213533 3.150642 43 H 7.626816 1.079885 9.814515 2.942677 8.520626 44 H 3.135541 8.553141 5.900947 8.605745 1.080410 45 H 9.184282 2.744572 11.344295 2.162199 9.659378 46 H 7.221987 4.025505 8.807299 2.146579 6.913784 47 H 10.899176 5.074822 13.184699 3.404353 11.000452 48 H 9.326920 5.884771 11.093179 3.404988 8.707388 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757491 4.828224 6.832121 6.066814 6.965429 34 H 7.023425 6.362509 8.230687 7.672594 8.517336 35 H 6.212365 4.762261 7.163727 5.942826 7.048785 36 H 7.669810 6.423039 8.738871 7.661716 8.736513 37 H 6.492497 5.654654 7.606941 6.901281 7.786398 38 H 6.948176 5.177802 7.789840 6.254143 7.489424 39 H 8.782786 6.971155 9.663788 8.044022 9.336553 40 H 11.151003 10.207373 12.381709 11.535193 12.558737 41 H 11.193701 9.449227 12.122562 10.524485 11.819391 42 H 9.270880 8.448416 10.383510 9.653804 10.558131 43 H 2.929471 4.299334 4.257901 5.300035 5.282889 44 H 9.812744 8.162262 10.524450 8.998391 10.153236 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279812 3.311404 0.000000 34 H 9.881639 2.593494 1.778245 0.000000 35 H 8.298131 3.058454 4.283794 4.731117 0.000000 36 H 10.024213 2.492585 4.743926 4.530578 1.775881 37 H 9.105295 2.474358 4.898113 4.856636 1.774419 38 H 8.656432 4.034875 2.572684 3.479117 3.481535 39 H 10.486959 4.306992 4.508514 4.617256 3.520155 40 H 13.918165 4.511765 6.141410 4.678068 6.461832 41 H 12.964746 5.797297 6.571442 6.157517 5.546180 42 H 11.838361 4.756440 3.632054 2.540603 6.742309 43 H 6.622804 5.156436 4.671907 5.293421 5.938704 44 H 11.138636 6.907505 4.774804 5.187904 7.120417 45 H 4.583630 6.828213 6.012149 7.076307 6.644630 46 H 4.597356 5.589825 4.283234 5.827542 3.960700 47 H 2.675804 8.947586 7.746683 9.088703 8.163799 48 H 2.675812 8.059966 6.517575 8.175659 6.188139 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980073 4.815711 0.000000 39 H 3.152539 4.691462 2.393575 0.000000 40 H 4.970557 6.179400 6.022930 4.948346 0.000000 41 H 4.520229 6.286860 4.733690 2.493945 4.298062 42 H 6.245967 7.042926 4.522057 5.254053 4.318843 43 H 6.830353 5.623633 6.644733 8.319400 9.355928 44 H 7.183444 8.308059 3.708368 4.557573 6.825335 45 H 7.949713 6.655155 7.500117 9.294504 11.201769 46 H 5.631565 5.100226 4.219238 5.944298 9.440557 47 H 9.706795 8.492893 8.836104 10.724625 13.291468 48 H 7.932138 7.349000 6.309544 8.009286 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041895 0.000000 43 H 10.463809 7.606591 0.000000 44 H 5.539652 4.166564 9.360707 0.000000 45 H 11.637216 9.364673 2.295276 10.334935 0.000000 46 H 8.426096 7.827879 4.765966 7.323242 4.294920 47 H 13.175580 11.237055 4.714675 11.497256 2.454835 48 H 10.460052 10.014747 6.315966 8.904609 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627180 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293597044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872428190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3058 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2215 2150. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000371 -0.000003281 -0.000002510 2 9 0.000000381 -0.000002284 -0.000000444 3 9 -0.000000564 0.000001957 0.000000380 4 8 -0.000000327 0.000001752 0.000000524 5 7 -0.000000231 -0.000000410 0.000003125 6 7 -0.000000035 -0.000000403 -0.000001358 7 7 0.000000375 0.000000285 0.000003906 8 7 0.000000101 -0.000000805 0.000005711 9 7 -0.000000635 0.000001871 -0.000000451 10 6 -0.000000113 -0.000000072 0.000000483 11 6 0.000000178 -0.000000376 -0.000001839 12 6 0.000000221 -0.000001174 0.000001267 13 6 -0.000000204 0.000000609 -0.000000028 14 6 -0.000000367 0.000001124 -0.000003169 15 6 0.000000239 -0.000001236 -0.000001643 16 6 0.000000475 -0.000000616 0.000000172 17 6 -0.000000361 0.000002571 0.000000676 18 6 0.000000264 -0.000001440 -0.000001755 19 6 -0.000000290 -0.000000196 -0.000000197 20 6 -0.000000532 0.000002868 0.000000639 21 6 0.000000682 -0.000001894 0.000004116 22 6 0.000000674 -0.000003296 -0.000002169 23 6 0.000000095 0.000001652 0.000000582 24 6 0.000000208 -0.000000906 -0.000001526 25 6 0.000000156 0.000000296 0.000006018 26 6 0.000000306 -0.000001566 -0.000002133 27 6 -0.000000217 0.000000899 -0.000000943 28 6 -0.000000167 -0.000001064 -0.000001663 29 6 -0.000000252 0.000001418 -0.000000455 30 6 -0.000000172 0.000000670 -0.000001098 31 6 0.000000200 0.000001396 -0.000000978 32 1 0.000000212 -0.000001419 -0.000002130 33 1 0.000000255 -0.000001400 0.000001605 34 1 0.000000389 -0.000002524 0.000001095 35 1 -0.000000469 0.000002164 -0.000002668 36 1 -0.000000441 0.000001729 -0.000003088 37 1 -0.000000214 0.000000697 -0.000004471 38 1 -0.000000041 0.000001941 0.000001942 39 1 -0.000000656 0.000003334 0.000000799 40 1 0.000000257 -0.000001223 -0.000000150 41 1 -0.000000733 0.000004250 0.000000970 42 1 0.000000411 -0.000002713 0.000003784 43 1 0.000000784 -0.000004393 -0.000002350 44 1 -0.000000197 0.000001604 0.000006554 45 1 0.000000449 -0.000003043 -0.000002475 46 1 -0.000000263 0.000001569 -0.000000498 47 1 0.000000309 -0.000001776 -0.000002076 48 1 -0.000000507 0.000002852 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000584 RMS 0.000000144 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 119 137 DE= 9.19D-11 DEPred=-1.52D-11 R=-6.04D+00 Trust test=-6.04D+00 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00007 0.00241 0.00310 0.00483 0.00571 Eigenvalues --- 0.00823 0.01112 0.01167 0.01504 0.01572 Eigenvalues --- 0.01806 0.01856 0.01981 0.02095 0.02104 Eigenvalues --- 0.02151 0.02165 0.02165 0.02199 0.02203 Eigenvalues --- 0.02214 0.02236 0.02254 0.02260 0.02278 Eigenvalues --- 0.02284 0.02292 0.02317 0.02377 0.02444 Eigenvalues --- 0.02514 0.02702 0.03690 0.03973 0.04567 Eigenvalues --- 0.04833 0.05260 0.05481 0.05553 0.05620 Eigenvalues --- 0.05708 0.05919 0.06521 0.06972 0.07361 Eigenvalues --- 0.08068 0.08327 0.08573 0.09368 0.12304 Eigenvalues --- 0.14430 0.15009 0.15688 0.15930 0.15971 Eigenvalues --- 0.15998 0.15998 0.16003 0.16007 0.16014 Eigenvalues --- 0.16049 0.16100 0.16196 0.16493 0.17448 Eigenvalues --- 0.17928 0.19203 0.21720 0.21953 0.22592 Eigenvalues --- 0.22866 0.23219 0.23499 0.23885 0.24239 Eigenvalues --- 0.24592 0.24703 0.24922 0.24973 0.25243 Eigenvalues --- 0.25733 0.26186 0.26523 0.27384 0.27562 Eigenvalues --- 0.28617 0.29610 0.29971 0.31780 0.32240 Eigenvalues --- 0.32347 0.33806 0.34105 0.34513 0.34543 Eigenvalues --- 0.34642 0.34689 0.34833 0.35032 0.35243 Eigenvalues --- 0.35489 0.35539 0.35585 0.35634 0.35701 Eigenvalues --- 0.35748 0.35848 0.36055 0.36245 0.36578 Eigenvalues --- 0.37821 0.40267 0.41888 0.42489 0.42573 Eigenvalues --- 0.43193 0.43656 0.44517 0.45868 0.46499 Eigenvalues --- 0.46721 0.46933 0.47582 0.47770 0.47821 Eigenvalues --- 0.48238 0.48577 0.49807 0.50400 0.52448 Eigenvalues --- 0.52568 0.53877 0.55484 0.56264 0.61250 Eigenvalues --- 0.63770 0.65716 1.28391 Eigenvalue 1 is 7.28D-05 Eigenvector: D14 D92 D91 D15 D90 1 -0.28658 0.28258 0.28248 -0.27437 0.25897 D89 D13 D19 D18 D33 1 0.25888 -0.25010 0.23793 0.19440 0.17097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.90973978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.52508 1.52508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00001 -0.00001 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63408 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 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-3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13984 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13381 D120 -0.00494 0.00000 0.00000 0.00001 0.00001 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 -0.00000 -0.00001 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-6.037375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763159 -1.701395 2.596140 2 9 0 -3.549654 -0.999730 1.766559 3 9 0 -6.991901 -0.956852 -1.398868 4 8 0 -0.814856 0.236473 -1.265707 5 7 0 -2.119169 2.019119 0.700645 6 7 0 1.555772 -1.052682 0.249843 7 7 0 -1.849022 2.725707 -0.421680 8 7 0 -3.658729 3.572161 0.623583 9 7 0 8.633182 0.990339 -1.670378 10 6 0 -1.514151 -0.222374 -0.134632 11 6 0 -0.878714 -1.580863 0.288752 12 6 0 -1.367140 0.817517 1.003964 13 6 0 -2.998775 -0.433016 -0.467697 14 6 0 -0.818919 -2.561838 -0.886650 15 6 0 0.489493 -1.408416 0.897773 16 6 0 -3.943037 -0.806040 0.487373 17 6 0 -3.470955 -0.247520 -1.767017 18 6 0 2.659015 -0.984287 1.074827 19 6 0 -5.286140 -0.988351 0.208231 20 6 0 -4.810124 -0.419824 -2.100236 21 6 0 -3.203688 2.529793 1.300588 22 6 0 2.417562 -1.300440 2.383212 23 6 0 -5.695428 -0.787336 -1.100578 24 6 0 3.954070 -0.573989 0.498449 25 6 0 -2.799345 3.644545 -0.421991 26 6 0 5.152242 -0.726533 1.207394 27 6 0 3.990525 -0.017059 -0.785796 28 6 0 6.357678 -0.323830 0.655652 29 6 0 5.190566 0.387146 -1.349107 30 6 0 6.379763 0.236133 -0.627193 31 6 0 7.625972 0.652951 -1.204245 32 1 0 -1.530209 -1.997672 1.061593 33 1 0 -0.312983 1.081609 1.107406 34 1 0 -1.735116 0.429388 1.952574 35 1 0 -0.160295 -2.178817 -1.666900 36 1 0 -1.815066 -2.714637 -1.308597 37 1 0 -0.436346 -3.527055 -0.546806 38 1 0 -1.012774 1.183271 -1.366181 39 1 0 -2.758166 0.033265 -2.532477 40 1 0 -5.983028 -1.274778 0.985395 41 1 0 -5.164049 -0.273395 -3.113366 42 1 0 -3.612946 2.120724 2.212878 43 1 0 3.102467 -1.307290 3.218083 44 1 0 -2.867051 4.390484 -1.200629 45 1 0 5.152738 -1.174127 2.194957 46 1 0 3.064253 0.097049 -1.336147 47 1 0 7.280672 -0.446730 1.210588 48 1 0 5.210241 0.820017 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447571 0.000000 3 F 8.755306 4.676626 0.000000 4 O 4.599927 4.266375 6.292665 0.000000 5 N 5.073749 3.506552 6.083409 2.957296 0.000000 6 N 2.560112 5.326218 8.705753 3.094946 4.810859 7 N 5.960701 4.643213 6.400417 2.824565 1.353462 8 N 7.159223 4.713861 5.975977 4.773243 2.188179 9 N 9.348041 12.813836 15.748285 9.486701 11.058625 10 C 3.851072 2.891726 5.669523 1.406729 2.467392 11 C 2.834486 3.107337 6.372480 2.392307 3.829915 12 C 3.663074 2.940630 6.368667 2.407081 1.449620 13 C 5.014780 2.369922 4.133586 2.419616 2.855117 14 C 3.920863 4.115411 6.398754 2.823871 5.019494 15 C 1.745045 4.151689 7.838987 3.014570 4.311840 16 C 5.234199 1.352251 3.588345 3.734387 3.369496 17 C 6.251289 3.613609 3.610504 2.745984 3.613078 18 C 2.534346 6.247103 9.962936 4.363042 5.656103 19 C 6.542519 2.333216 2.343796 4.864676 4.395117 20 C 7.399990 4.108184 2.353820 4.133924 4.586351 21 C 5.942834 3.576920 5.813287 4.189476 1.340486 22 C 1.715562 6.006526 10.146929 5.111286 5.867915 23 C 7.497638 3.587469 1.341102 4.989532 4.889808 24 C 3.981616 7.622023 11.115785 5.148957 6.606763 25 C 7.097860 5.188642 6.301163 4.032990 2.089249 26 C 4.705637 8.724121 12.422795 6.530686 7.789018 27 C 4.968941 8.020877 11.039599 4.835937 6.609379 28 C 6.079624 9.992306 13.521576 7.446530 8.794792 29 C 6.287203 9.382017 12.256480 6.007891 7.765117 30 C 6.759448 10.288378 13.446936 7.222897 8.784875 31 C 8.190487 11.681252 14.707533 8.451319 10.023112 32 H 2.775275 2.360302 6.080070 3.304461 4.075754 33 H 3.334594 3.904163 7.419209 2.568618 2.075255 34 H 3.346010 2.317225 6.386518 3.352824 2.059628 35 H 4.387962 4.966552 6.945205 2.534371 5.202415 36 H 4.787575 3.925084 5.467868 3.116298 5.151502 37 H 3.827527 4.629440 7.092760 3.850225 5.928580 38 H 5.212986 4.584246 6.350681 0.972467 2.488879 39 H 6.458443 4.491686 4.493318 2.328616 3.847728 40 H 6.948923 2.570443 2.608373 5.836210 5.085297 41 H 8.352810 5.191098 2.597625 4.752819 5.391994 42 H 5.822866 3.152846 5.825248 4.845644 2.128037 43 H 2.452447 6.815587 11.105643 6.150854 6.683410 44 H 8.043933 6.190684 6.756307 4.633740 3.130103 45 H 4.439297 8.714675 12.667084 7.041176 8.081485 46 H 4.898195 7.387386 10.111423 3.882253 5.891582 47 H 6.780259 10.858677 14.518120 8.493314 9.731262 48 H 7.108252 9.845513 12.366913 6.148370 8.026250 6 7 8 9 10 6 N 0.000000 7 N 5.130281 0.000000 8 N 6.979962 2.254795 0.000000 9 N 7.612550 10.698007 12.767895 0.000000 10 C 3.203382 2.980892 4.424093 10.334291 0.000000 11 C 2.491427 4.471326 5.864662 10.046166 1.558373 12 C 3.551021 2.430198 3.603351 10.353183 1.548995 13 C 4.652176 3.361783 4.203318 11.780272 1.536037 14 C 3.034523 5.406981 6.926130 10.127902 2.553815 15 C 1.297424 4.929562 6.487609 8.869560 2.546987 16 C 5.509460 4.205296 4.389537 12.885812 2.574304 17 C 5.475764 3.644267 4.510010 12.167653 2.548411 18 C 1.379283 6.027105 7.802483 6.864836 4.411193 19 C 6.842340 5.099490 4.859965 14.184213 3.864217 20 C 6.815277 4.634656 4.967982 13.523898 3.842658 21 C 6.049020 2.199935 1.323605 12.300734 3.533952 22 C 2.314158 6.502386 7.984977 7.766156 4.791674 23 C 7.380646 5.253305 5.111369 14.449701 4.328430 24 C 2.458208 6.738732 8.669541 5.389343 5.515965 25 C 6.440678 1.321884 1.355362 11.802795 4.085016 26 C 3.736024 7.974305 9.821040 4.831787 6.818798 27 C 2.841318 6.461862 8.566210 4.832349 5.546858 28 C 4.873829 8.821011 10.747473 3.509327 7.912050 29 C 4.223917 7.475613 9.609675 3.509795 6.841031 30 C 5.069628 8.599600 10.651988 2.595180 7.922545 31 C 6.470772 9.730582 11.798611 1.159992 9.244031 32 H 3.327945 4.961054 5.978754 10.940127 2.140770 33 H 2.963588 2.720401 4.198923 9.367940 2.164678 34 H 3.990709 3.305017 3.917082 10.997365 2.197737 35 H 2.808375 5.334485 7.110493 9.347128 2.829920 36 H 4.068584 5.512270 6.830538 11.091601 2.771303 37 H 3.275012 6.411579 7.883681 10.194390 3.500352 38 H 3.769409 1.992612 4.082528 9.652680 1.934924 39 H 5.246965 3.539951 4.826544 11.463944 2.713409 40 H 7.577853 5.922309 5.387587 15.027225 4.725767 41 H 7.554764 5.218160 5.569478 13.929926 4.711392 42 H 6.374923 3.227743 2.152818 12.896709 3.925028 43 H 3.356716 7.350523 8.732368 7.730779 5.807831 44 H 7.161933 2.101101 2.150385 12.001542 4.923936 45 H 4.091012 8.430903 10.131062 5.633757 7.126025 46 H 2.472400 5.646801 7.817637 5.650013 4.744203 47 H 5.836497 9.802039 11.669043 3.492050 8.899936 48 H 4.856334 7.560130 9.748456 3.492519 7.154024 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526742 2.528211 0.000000 14 C 1.532142 3.910883 3.075577 0.000000 15 C 1.507526 2.900541 3.870907 2.495294 0.000000 16 C 3.166998 3.088374 1.393893 3.838083 4.492060 17 C 3.567030 3.638500 1.394847 3.628279 4.912630 18 C 3.672784 4.411512 5.890150 4.293260 2.217670 19 C 4.447803 4.387814 2.448941 4.861141 5.831797 20 C 4.744603 4.798042 2.438513 4.689427 6.168574 21 C 4.829784 2.528396 3.456452 6.032897 5.413994 22 C 3.915461 4.551048 6.181975 4.770528 2.436317 23 C 5.075495 5.073335 2.792493 5.193742 6.529348 24 C 4.941010 5.523324 7.021066 5.352707 3.585948 25 C 5.612385 3.475147 4.082691 6.531246 6.171761 26 C 6.160050 6.702821 8.326533 6.588484 4.722505 27 C 5.225862 5.710020 7.008889 5.442135 4.126440 28 C 7.353919 7.816444 9.424279 7.674042 5.972482 29 C 6.587246 6.980377 8.277370 6.710014 5.511134 30 C 7.538297 7.938084 9.403732 7.727676 6.302804 31 C 8.919005 9.261713 10.705469 9.041677 7.719912 32 H 1.093370 2.820497 2.635064 2.149388 2.110274 33 H 2.842358 1.091645 3.462443 4.184129 2.624525 34 H 2.746422 1.088995 2.863265 4.224694 3.072297 35 H 2.167545 4.191421 3.541593 1.090541 2.755593 36 H 2.171111 4.245549 2.704454 1.092563 3.447502 37 H 2.163680 4.706014 4.018130 1.092474 2.726283 38 H 3.224471 2.424240 2.713643 3.780657 3.754881 39 H 3.754608 3.880261 2.130406 3.633728 4.938861 40 H 5.160719 5.067985 3.424296 5.641728 6.474493 41 H 5.625653 5.706051 3.422493 5.392160 7.024247 42 H 4.987988 2.864169 3.752902 6.272164 5.569051 43 H 4.950316 5.421670 7.181537 5.813777 3.495955 44 H 6.467513 4.458258 4.880646 7.254530 7.021176 45 H 6.338569 6.920542 8.607330 6.861686 4.845970 46 H 4.582868 5.062849 6.147803 4.727658 3.726421 47 H 8.289247 8.742177 10.415558 8.629917 6.866062 48 H 7.054410 7.379892 8.513171 7.064567 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370038 0.000000 18 C 6.630533 6.796723 0.000000 19 C 1.383865 2.783043 7.992277 0.000000 20 C 2.756215 1.390717 8.135581 2.424631 0.000000 21 C 3.512227 4.146698 6.838934 4.231688 4.779799 22 C 6.655514 7.280638 1.367524 8.010928 8.550803 23 C 2.364913 2.384076 8.635270 1.385967 1.384971 24 C 7.900524 7.769809 1.475712 9.254048 9.142649 25 C 4.684302 4.172328 7.311651 5.295758 4.835166 26 C 9.124081 9.134337 2.510018 10.489361 10.501581 27 C 8.073715 7.529250 2.484023 9.380193 8.907379 28 C 10.313369 10.123101 3.780479 11.671344 11.503214 29 C 9.392500 8.694792 3.763647 10.680761 10.061272 30 C 10.434969 9.928231 4.269691 11.759702 11.305472 31 C 11.782708 11.147616 5.704856 13.092425 12.514396 32 H 2.751628 3.851048 4.310072 3.981705 4.821267 33 H 4.138230 4.472324 3.619636 5.461276 5.724294 34 H 2.923699 4.160133 4.698649 4.202676 5.157723 35 H 4.564488 3.834111 4.110046 5.586378 4.990265 36 H 3.375872 3.006457 5.356512 4.162834 3.855286 37 H 4.557448 4.631751 4.321646 5.525903 5.585513 38 H 3.997432 2.872367 4.913132 5.045431 4.186719 39 H 3.350798 1.082977 6.587405 3.865984 2.145379 40 H 2.151582 3.865429 8.647386 1.082440 3.409952 41 H 3.839258 2.163306 8.902059 3.399864 1.083114 42 H 3.413543 4.633390 7.090398 4.060115 5.146899 43 H 7.572791 8.317705 2.212358 8.917940 9.575030 44 H 5.568749 4.711325 8.037616 6.063724 5.265348 45 H 9.261989 9.535404 2.740325 10.627876 10.875489 46 H 7.296774 6.558455 2.673257 8.561090 7.928228 47 H 11.252724 11.158105 4.654795 12.618353 12.535933 48 H 9.717843 8.765520 4.630819 10.952260 10.099691 21 22 23 24 25 21 C 0.000000 22 C 6.887759 0.000000 23 C 4.793507 8.844245 0.000000 24 C 7.842857 2.537897 9.783415 0.000000 25 C 2.091278 7.716098 5.337541 8.015726 0.000000 26 C 8.968496 3.031565 11.090643 1.400531 9.218945 27 C 7.911774 3.763495 9.721631 1.400280 7.722826 28 C 9.998941 4.411660 12.189198 2.421698 10.037947 29 C 9.059544 4.946484 10.951988 2.422017 8.678068 30 C 10.040904 5.207939 12.127729 2.794164 9.793641 31 C 11.272899 6.619148 13.399435 4.229351 10.874226 32 H 4.832763 4.221102 4.846540 5.693972 5.970456 33 H 3.238940 3.841577 6.110553 4.617313 3.884545 34 H 2.644521 4.519125 5.146477 5.957187 4.136228 35 H 6.343441 4.880605 5.735385 4.918558 6.513519 36 H 6.019981 5.791765 4.337623 6.413324 6.495696 37 H 6.910605 4.656996 5.955725 5.393414 7.551899 38 H 3.704711 5.656321 5.087345 5.588770 3.184525 39 H 4.596035 7.261607 3.369158 7.389816 4.182965 40 H 4.722165 8.516130 2.161388 9.973673 6.026302 41 H 5.584252 9.420617 2.144251 9.812016 5.309009 42 H 1.080325 6.935446 4.875708 8.213433 3.150636 43 H 7.626768 1.079885 9.814486 2.942680 8.520692 44 H 3.135536 8.553226 5.900809 8.605844 1.080410 45 H 9.184159 2.744554 11.344287 2.162200 9.659381 46 H 7.222030 4.025521 8.807363 2.146581 6.913913 47 H 10.899064 5.074811 13.184713 3.404352 11.000481 48 H 9.326943 5.884780 11.093256 3.404988 8.707523 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385520 2.788421 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408162 2.407845 1.399907 1.399341 0.000000 31 C 3.719989 3.720280 2.453954 2.454147 1.435188 32 H 6.803837 6.149324 8.073741 7.527792 8.391039 33 H 5.757435 4.828196 6.832061 6.066778 6.965380 34 H 7.023328 6.362464 8.230592 7.672545 8.517265 35 H 6.212386 4.762232 7.163742 5.942800 7.048782 36 H 7.669820 6.423016 8.738877 7.661695 8.736508 37 H 6.492492 5.654589 7.606926 6.901217 7.786359 38 H 6.948241 5.177899 7.789911 6.254241 7.489511 39 H 8.782851 6.971245 9.663865 8.044124 9.336649 40 H 11.150968 10.207387 12.381682 11.535211 12.558738 41 H 11.193755 9.449313 12.122633 10.524589 11.819487 42 H 9.270727 8.448369 10.383358 9.653748 10.558026 43 H 2.929458 4.299348 4.257892 5.300047 5.282894 44 H 9.812823 8.162406 10.524550 8.998553 10.153375 45 H 1.084261 3.402122 2.131747 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146050 3.393312 47 H 2.146745 3.872368 1.083963 3.408216 2.157633 48 H 3.872867 2.147715 3.408188 1.084066 2.156856 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279764 3.311451 0.000000 34 H 9.881571 2.593541 1.778246 0.000000 35 H 8.298127 3.058456 4.283745 4.731109 0.000000 36 H 10.024207 2.492586 4.743923 4.530620 1.775880 37 H 9.105254 2.474368 4.898103 4.856660 1.774418 38 H 8.656523 4.034876 2.572679 3.479117 3.481493 39 H 10.487065 4.306963 4.508514 4.617275 3.520151 40 H 13.918173 4.511760 6.141404 4.678074 6.461902 41 H 12.964856 5.797259 6.571437 6.157535 5.546211 42 H 11.838258 4.756515 3.632021 2.540595 6.742368 43 H 6.622811 5.156429 4.671948 5.293370 5.938707 44 H 11.138792 6.907484 4.774824 5.187895 7.120370 45 H 4.583632 6.828214 6.012089 7.076195 6.644671 46 H 4.597358 5.589821 4.283228 5.827528 3.960641 47 H 2.675809 8.947583 7.746617 9.088595 8.163826 48 H 2.675814 8.059961 6.517546 8.175626 6.188095 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980034 4.815684 0.000000 39 H 3.152504 4.691440 2.393566 0.000000 40 H 4.970664 6.179488 6.022901 4.948347 0.000000 41 H 4.520237 6.286867 4.733669 2.493942 4.298062 42 H 6.246108 7.043014 4.522098 5.254192 4.318963 43 H 6.830343 5.623606 6.644816 8.319438 9.355863 44 H 7.183389 8.308022 3.708365 4.557526 6.825190 45 H 7.949739 6.655178 7.500171 9.294559 11.201716 46 H 5.631526 5.100135 4.219352 5.944396 9.440591 47 H 9.706809 8.492891 8.836169 10.724701 13.291430 48 H 7.932106 7.348918 6.309649 8.009399 11.863994 41 42 43 44 45 41 H 0.000000 42 H 6.042069 0.000000 43 H 10.463817 7.606477 0.000000 44 H 5.539543 4.166557 9.360811 0.000000 45 H 11.637255 9.364484 2.295240 10.334985 0.000000 46 H 8.426191 7.827888 4.765988 7.323409 4.294922 47 H 13.175648 11.236873 4.714657 11.497343 2.454831 48 H 10.460173 10.014725 6.315982 8.904799 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478166 4.303247 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833799 0.0627178 0.0596613 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295790344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874622135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000005 -0.000004 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3449 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3432 459. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000741 -0.000003005 -0.000001217 2 9 0.000000650 -0.000002423 -0.000000748 3 9 0.000000068 0.000002072 0.000000495 4 8 -0.000001368 0.000001733 -0.000000730 5 7 0.000001235 -0.000001551 0.000005151 6 7 -0.000000771 -0.000000377 -0.000002090 7 7 -0.000001346 0.000001897 0.000004930 8 7 0.000001395 -0.000000677 0.000005101 9 7 0.000001144 0.000001979 -0.000001701 10 6 0.000001108 0.000000896 -0.000000651 11 6 0.000000464 -0.000001333 -0.000000795 12 6 -0.000000362 -0.000000858 0.000002641 13 6 0.000000060 0.000000038 0.000001692 14 6 -0.000000465 0.000001406 -0.000002723 15 6 0.000000425 -0.000001848 -0.000003496 16 6 0.000000026 -0.000000374 -0.000001076 17 6 -0.000000974 0.000001631 -0.000000133 18 6 0.000000335 -0.000001249 -0.000001548 19 6 0.000000378 -0.000000128 0.000000447 20 6 0.000000471 0.000003121 0.000000420 21 6 -0.000000523 -0.000002549 0.000005046 22 6 0.000000301 -0.000003433 -0.000002047 23 6 -0.000001612 0.000001364 0.000000565 24 6 -0.000000104 -0.000000559 -0.000001614 25 6 -0.000000336 0.000002452 0.000003148 26 6 0.000000230 -0.000001952 -0.000001481 27 6 -0.000000127 0.000000655 -0.000000550 28 6 0.000001639 -0.000000542 -0.000002406 29 6 0.000000232 0.000001963 -0.000001018 30 6 0.000000185 0.000000047 -0.000001274 31 6 -0.000002944 0.000001427 0.000001440 32 1 0.000000163 -0.000001306 -0.000002568 33 1 0.000000131 -0.000001475 0.000001697 34 1 0.000000660 -0.000002858 0.000001023 35 1 -0.000000515 0.000002187 -0.000002551 36 1 -0.000000637 0.000001908 -0.000003069 37 1 -0.000000430 0.000000663 -0.000004123 38 1 -0.000000031 0.000001486 0.000001787 39 1 -0.000000019 0.000003584 0.000001057 40 1 0.000000143 -0.000001163 -0.000000222 41 1 -0.000000902 0.000004243 0.000000944 42 1 0.000000859 -0.000003666 0.000003606 43 1 0.000000719 -0.000004518 -0.000002273 44 1 0.000000170 0.000001621 0.000006492 45 1 0.000000428 -0.000003019 -0.000003091 46 1 -0.000000416 0.000001669 -0.000000295 47 1 -0.000000041 -0.000001840 -0.000002510 48 1 -0.000000438 0.000002661 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006492 RMS 0.000001938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002010 RMS 0.000000502 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= 1.19D-10 DEPred=-6.04D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 3.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00039 0.00305 0.00436 0.00508 0.00590 Eigenvalues --- 0.00919 0.01135 0.01149 0.01548 0.01616 Eigenvalues --- 0.01682 0.01857 0.01979 0.02097 0.02109 Eigenvalues --- 0.02150 0.02167 0.02174 0.02202 0.02205 Eigenvalues --- 0.02212 0.02227 0.02254 0.02261 0.02282 Eigenvalues --- 0.02286 0.02301 0.02330 0.02398 0.02493 Eigenvalues --- 0.02517 0.02715 0.03496 0.03922 0.04628 Eigenvalues --- 0.04818 0.05264 0.05344 0.05560 0.05620 Eigenvalues --- 0.05708 0.06002 0.06494 0.06754 0.06993 Eigenvalues --- 0.08002 0.08360 0.08475 0.09332 0.12385 Eigenvalues --- 0.14383 0.14795 0.15494 0.15933 0.15964 Eigenvalues --- 0.15991 0.16000 0.16004 0.16008 0.16015 Eigenvalues --- 0.16048 0.16102 0.16207 0.16492 0.17412 Eigenvalues --- 0.18161 0.19242 0.21450 0.21932 0.22074 Eigenvalues --- 0.22809 0.22884 0.23295 0.23936 0.24029 Eigenvalues --- 0.24583 0.24818 0.24955 0.25012 0.25256 Eigenvalues --- 0.25829 0.26139 0.26404 0.27244 0.27448 Eigenvalues --- 0.28875 0.29427 0.30085 0.31873 0.32008 Eigenvalues --- 0.32591 0.33449 0.34185 0.34518 0.34521 Eigenvalues --- 0.34646 0.34666 0.34915 0.35065 0.35394 Eigenvalues --- 0.35487 0.35540 0.35592 0.35647 0.35719 Eigenvalues --- 0.35751 0.35923 0.36035 0.36057 0.36819 Eigenvalues --- 0.37797 0.40270 0.41918 0.42575 0.42812 Eigenvalues --- 0.43254 0.43930 0.44102 0.45709 0.46003 Eigenvalues --- 0.46754 0.46982 0.47598 0.47716 0.47835 Eigenvalues --- 0.48518 0.49334 0.50203 0.50864 0.52081 Eigenvalues --- 0.52622 0.53473 0.55717 0.56297 0.61151 Eigenvalues --- 0.64649 0.67301 1.29252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.41648484D-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: 0.64440 0.35560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00050645 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00001 0.00001 3.29767 R2 3.24194 -0.00000 -0.00000 0.00001 0.00001 3.24195 R3 2.55538 -0.00000 0.00000 -0.00001 -0.00001 2.55538 R4 2.53432 -0.00000 -0.00000 0.00001 0.00001 2.53432 R5 2.65833 0.00000 -0.00000 0.00001 0.00001 2.65835 R6 1.83770 -0.00000 -0.00000 0.00001 0.00000 1.83770 R7 2.55767 0.00000 0.00000 0.00003 0.00003 2.55770 R8 2.73938 0.00000 -0.00000 0.00001 0.00001 2.73939 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53316 R10 2.45178 -0.00000 -0.00000 -0.00001 -0.00001 2.45177 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00002 -0.00002 2.56124 R15 2.19207 0.00000 0.00000 0.00001 0.00001 2.19208 R16 2.94490 0.00000 0.00000 0.00002 0.00002 2.94492 R17 2.92718 0.00000 0.00000 0.00001 0.00001 2.92719 R18 2.90269 -0.00000 0.00000 0.00003 0.00003 2.90272 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00001 2.89532 R20 2.84881 -0.00000 -0.00000 -0.00001 -0.00001 2.84880 R21 2.06617 -0.00000 -0.00000 -0.00001 -0.00001 2.06616 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00001 0.00001 2.05791 R24 2.63408 -0.00000 -0.00000 0.00001 0.00001 2.63408 R25 2.63588 0.00000 0.00000 0.00001 0.00001 2.63589 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06447 R29 2.61513 -0.00000 -0.00000 0.00001 0.00001 2.61514 R30 2.62807 -0.00000 -0.00000 -0.00001 -0.00001 2.62806 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00001 0.00001 2.58425 R33 2.78869 0.00000 0.00000 0.00001 0.00001 2.78870 R34 2.61910 0.00000 0.00000 -0.00001 -0.00001 2.61909 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00001 0.00001 2.64663 R41 2.64615 -0.00000 -0.00000 0.00001 0.00001 2.64615 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00001 -0.00001 2.04895 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00001 2.64543 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00001 -0.00001 2.64436 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00004 -0.00004 2.71207 A1 1.56200 0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87493 0.00000 0.00000 -0.00000 0.00000 1.87493 A3 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00002 0.00002 2.26773 A6 1.95224 -0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79218 0.00000 0.00000 -0.00001 -0.00001 1.79218 A8 1.79123 0.00000 0.00000 0.00002 0.00002 1.79125 A9 1.87558 0.00000 0.00000 0.00002 0.00002 1.87560 A10 1.90166 0.00000 0.00000 0.00006 0.00007 1.90173 A11 1.92928 -0.00000 -0.00000 -0.00002 -0.00002 1.92926 A12 1.92498 -0.00000 -0.00000 -0.00001 -0.00001 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00002 -0.00002 1.91076 A14 1.92109 0.00000 -0.00000 -0.00004 -0.00004 1.92106 A15 1.94510 -0.00000 0.00000 -0.00003 -0.00003 1.94507 A16 1.96071 0.00000 -0.00000 0.00002 0.00001 1.96073 A17 1.85604 -0.00000 -0.00000 -0.00002 -0.00002 1.85602 A18 1.92596 0.00000 0.00000 0.00004 0.00004 1.92600 A19 1.89805 -0.00000 -0.00000 -0.00002 -0.00002 1.89803 A20 1.87428 0.00000 0.00000 0.00001 0.00001 1.87429 A21 1.93204 0.00000 0.00000 0.00004 0.00004 1.93207 A22 1.89680 -0.00000 -0.00000 -0.00001 -0.00002 1.89678 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90044 0.00000 0.00000 0.00005 0.00005 1.90049 A25 1.94868 -0.00000 -0.00000 -0.00006 -0.00006 1.94862 A26 1.90708 0.00000 -0.00000 -0.00001 -0.00001 1.90707 A27 2.14466 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00002 -0.00002 1.92860 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00001 0.00001 1.90018 A34 1.89798 0.00000 0.00000 0.00002 0.00002 1.89800 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98580 A37 2.11333 0.00000 -0.00000 -0.00002 -0.00002 2.11331 A38 2.18402 -0.00000 0.00000 0.00002 0.00002 2.18404 A39 2.08222 -0.00000 -0.00000 0.00001 0.00001 2.08223 A40 2.04236 0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15858 0.00000 0.00000 -0.00001 -0.00001 2.15858 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00003 -0.00003 2.06015 A44 2.09041 0.00000 0.00000 0.00003 0.00004 2.09045 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00001 0.00001 2.07388 A47 2.20546 0.00000 -0.00000 -0.00001 -0.00001 2.20545 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00002 -0.00002 2.11165 A50 2.12499 -0.00000 -0.00000 0.00002 0.00002 2.12501 A51 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00002 0.00002 2.12004 A53 2.09688 -0.00000 -0.00000 -0.00002 -0.00002 2.09686 A54 1.92756 -0.00000 -0.00000 -0.00002 -0.00002 1.92754 A55 2.14145 -0.00000 -0.00000 0.00001 0.00001 2.14146 A56 2.21416 0.00000 0.00000 0.00000 0.00001 2.21417 A57 1.92096 0.00000 0.00000 -0.00001 -0.00001 1.92095 A58 2.11086 -0.00000 0.00000 0.00001 0.00001 2.11087 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00001 2.06825 A61 2.08398 0.00000 0.00000 -0.00001 -0.00001 2.08396 A62 2.13096 -0.00000 -0.00000 0.00001 0.00001 2.13097 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00263 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00002 -0.00002 2.12365 A68 2.15688 0.00000 0.00000 0.00002 0.00003 2.15690 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 -0.00001 -0.00001 2.10180 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 -0.00001 -0.00001 2.10750 A73 2.07773 -0.00000 -0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00001 0.00001 2.09796 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09903 A77 2.09562 0.00000 -0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 -0.00000 0.00001 0.00001 2.08827 A79 2.09988 0.00000 0.00000 -0.00001 -0.00001 2.09987 A80 2.09504 -0.00000 -0.00000 0.00000 0.00000 2.09504 A81 2.09730 0.00000 0.00000 0.00000 0.00001 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 -0.00001 -0.00001 2.09341 A84 3.14154 0.00000 0.00000 0.00009 0.00009 3.14163 A85 3.14099 0.00000 0.00001 0.00014 0.00014 3.14113 D1 0.00688 -0.00000 -0.00000 -0.00007 -0.00007 0.00682 D2 3.13894 -0.00000 0.00000 -0.00012 -0.00012 3.13882 D3 -0.00530 0.00000 0.00000 0.00005 0.00005 -0.00525 D4 3.12249 0.00000 -0.00000 0.00010 0.00010 3.12259 D5 -2.84320 -0.00000 0.00002 0.00019 0.00021 -2.84300 D6 -0.75746 -0.00000 0.00002 0.00023 0.00024 -0.75721 D7 1.35574 0.00000 0.00002 0.00021 0.00023 1.35597 D8 3.03745 0.00000 -0.00001 0.00019 0.00018 3.03763 D9 0.00982 0.00000 0.00000 -0.00004 -0.00004 0.00979 D10 -1.02789 -0.00000 -0.00002 0.00008 0.00006 -1.02783 D11 1.05845 -0.00000 -0.00002 0.00016 0.00014 1.05859 D12 3.12159 -0.00000 -0.00002 0.00014 0.00011 3.12170 D13 1.97345 -0.00000 -0.00003 0.00036 0.00032 1.97377 D14 -2.22340 -0.00000 -0.00003 0.00043 0.00040 -2.22300 D15 -0.16026 -0.00000 -0.00003 0.00041 0.00038 -0.15988 D16 -0.01599 -0.00000 -0.00000 0.00002 0.00002 -0.01597 D17 3.13213 -0.00000 -0.00000 -0.00002 -0.00002 3.13211 D18 -3.02903 -0.00000 0.00001 -0.00023 -0.00022 -3.02925 D19 0.11909 -0.00000 0.00001 -0.00027 -0.00026 0.11883 D20 -0.00637 0.00000 0.00000 0.00007 0.00007 -0.00631 D21 -3.13798 -0.00000 -0.00000 0.00013 0.00012 -3.13786 D22 0.00217 0.00000 0.00000 -0.00003 -0.00003 0.00214 D23 -3.12642 -0.00000 0.00000 -0.00011 -0.00011 -3.12652 D24 -0.00076 0.00000 -0.00000 0.00004 0.00004 -0.00071 D25 3.13553 -0.00000 -0.00000 0.00003 0.00003 3.13555 D26 0.01436 0.00000 0.00000 0.00000 0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00004 0.00005 -3.13405 D28 -0.00842 -0.00000 -0.00000 -0.00003 -0.00003 -0.00845 D29 3.13859 0.00000 0.00000 -0.00002 -0.00002 3.13858 D30 -0.92109 0.00000 -0.00001 -0.00024 -0.00026 -0.92135 D31 1.25059 0.00000 -0.00001 -0.00020 -0.00021 1.25037 D32 -2.98695 0.00000 -0.00001 -0.00019 -0.00020 -2.98715 D33 -2.99188 -0.00000 -0.00002 -0.00032 -0.00034 -2.99223 D34 -0.82021 -0.00000 -0.00002 -0.00028 -0.00030 -0.82051 D35 1.22544 -0.00000 -0.00002 -0.00027 -0.00029 1.22515 D36 1.17494 -0.00000 -0.00002 -0.00027 -0.00028 1.17466 D37 -2.93657 -0.00000 -0.00002 -0.00022 -0.00024 -2.93681 D38 -0.89092 -0.00000 -0.00001 -0.00021 -0.00023 -0.89115 D39 1.23020 -0.00000 -0.00001 -0.00008 -0.00009 1.23011 D40 -0.85395 -0.00000 -0.00001 -0.00012 -0.00013 -0.85408 D41 -2.96115 -0.00000 -0.00001 -0.00010 -0.00011 -2.96126 D42 -2.99820 0.00000 -0.00000 -0.00003 -0.00004 -2.99824 D43 1.20083 0.00000 -0.00000 -0.00007 -0.00007 1.20076 D44 -0.90636 0.00000 -0.00000 -0.00005 -0.00005 -0.90642 D45 -0.88799 -0.00000 -0.00001 -0.00008 -0.00009 -0.88808 D46 -2.97214 -0.00000 -0.00001 -0.00011 -0.00012 -2.97226 D47 1.20385 -0.00000 -0.00001 -0.00010 -0.00010 1.20374 D48 -3.07148 -0.00000 -0.00001 -0.00012 -0.00013 -3.07161 D49 0.06367 -0.00000 -0.00001 -0.00013 -0.00014 0.06353 D50 1.14884 -0.00000 -0.00001 -0.00012 -0.00013 1.14871 D51 -1.99919 -0.00000 -0.00001 -0.00013 -0.00014 -1.99933 D52 -0.96986 0.00000 -0.00000 -0.00008 -0.00009 -0.96995 D53 2.16529 0.00000 -0.00000 -0.00009 -0.00009 2.16519 D54 1.11854 0.00000 0.00001 0.00015 0.00015 1.11870 D55 -0.98383 0.00000 0.00001 0.00015 0.00016 -0.98367 D56 -3.07152 0.00000 0.00001 0.00016 0.00017 -3.07135 D57 -1.07254 0.00000 0.00001 0.00012 0.00012 -1.07242 D58 3.10827 0.00000 0.00001 0.00012 0.00013 3.10840 D59 1.02058 0.00000 0.00001 0.00014 0.00014 1.02072 D60 -3.12415 -0.00000 0.00000 0.00009 0.00010 -3.12405 D61 1.05666 -0.00000 0.00000 0.00010 0.00010 1.05676 D62 -1.03103 -0.00000 0.00000 0.00011 0.00012 -1.03091 D63 1.93002 -0.00000 -0.00001 -0.00014 -0.00015 1.92987 D64 -1.22225 0.00000 0.00000 -0.00020 -0.00020 -1.22245 D65 -2.17095 -0.00000 -0.00000 -0.00014 -0.00014 -2.17109 D66 0.95997 0.00000 0.00000 -0.00020 -0.00020 0.95977 D67 -0.10473 -0.00000 -0.00000 -0.00013 -0.00014 -0.10487 D68 3.02618 0.00000 0.00000 -0.00020 -0.00020 3.02599 D69 -0.00452 -0.00000 -0.00000 -0.00002 -0.00002 -0.00455 D70 3.13089 -0.00000 -0.00000 -0.00001 -0.00001 3.13087 D71 -3.13993 -0.00000 -0.00000 -0.00001 -0.00002 -3.13995 D72 -0.00452 -0.00000 -0.00000 -0.00000 -0.00001 -0.00453 D73 -3.13279 0.00000 0.00000 0.00002 0.00002 -3.13277 D74 0.01624 -0.00000 -0.00000 0.00003 0.00003 0.01626 D75 0.00276 0.00000 0.00000 0.00001 0.00001 0.00277 D76 -3.13140 -0.00000 -0.00000 0.00002 0.00002 -3.13137 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00002 -0.00002 -0.00166 D79 0.00288 0.00000 0.00000 -0.00001 -0.00001 0.00287 D80 -3.13718 0.00000 0.00000 -0.00003 -0.00003 -3.13721 D81 0.00046 -0.00000 -0.00000 -0.00001 -0.00001 0.00045 D82 -3.14078 -0.00000 -0.00000 -0.00002 -0.00002 -3.14079 D83 3.13449 0.00000 0.00000 -0.00002 -0.00002 3.13448 D84 -0.00675 0.00000 0.00000 -0.00002 -0.00002 -0.00677 D85 0.00302 -0.00000 -0.00000 -0.00002 -0.00002 0.00300 D86 -3.12334 -0.00000 0.00000 -0.00008 -0.00008 -3.12342 D87 3.13046 -0.00000 -0.00000 0.00006 0.00006 3.13052 D88 0.00410 -0.00000 -0.00000 0.00000 0.00000 0.00410 D89 -2.92638 0.00000 0.00002 -0.00002 0.00000 -2.92638 D90 0.21684 0.00000 0.00002 -0.00006 -0.00004 0.21680 D91 0.22988 0.00000 0.00003 -0.00011 -0.00008 0.22979 D92 -2.91009 0.00000 0.00003 -0.00015 -0.00012 -2.91021 D93 -3.14125 0.00000 0.00000 -0.00001 -0.00001 -3.14126 D94 0.00068 0.00000 0.00000 0.00001 0.00001 0.00069 D95 -0.00120 0.00000 0.00000 0.00001 0.00001 -0.00119 D96 3.14072 0.00000 0.00000 0.00003 0.00003 3.14076 D97 3.13966 0.00000 -0.00000 0.00001 0.00001 3.13967 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00229 0.00000 0.00000 0.00002 0.00002 -0.00226 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00004 -0.00004 -3.13070 D102 0.02402 0.00000 0.00000 -0.00000 0.00000 0.02402 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00931 D104 -3.11919 0.00000 0.00000 0.00004 0.00004 -3.11915 D105 3.13283 -0.00000 -0.00000 0.00003 0.00003 3.13286 D106 -0.00621 0.00000 -0.00000 0.00003 0.00003 -0.00619 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00001 -0.00719 D108 3.13697 0.00000 -0.00000 -0.00001 -0.00001 3.13695 D109 -0.00523 0.00000 -0.00000 0.00001 0.00001 -0.00522 D110 -3.14012 0.00000 0.00000 0.00003 0.00003 -3.14009 D111 3.12349 -0.00000 -0.00000 -0.00003 -0.00003 3.12345 D112 -0.01141 -0.00000 -0.00000 -0.00001 -0.00001 -0.01142 D113 0.00099 0.00000 0.00000 0.00001 0.00001 0.00100 D114 -3.13858 0.00000 0.00000 -0.00001 -0.00001 -3.13859 D115 3.14000 -0.00000 -0.00000 0.00002 0.00002 3.14002 D116 0.00043 -0.00000 -0.00000 -0.00001 -0.00001 0.00042 D117 -0.00110 -0.00000 -0.00000 -0.00001 -0.00001 -0.00111 D118 -3.13984 -0.00000 -0.00000 0.00001 0.00001 -3.13984 D119 3.13381 -0.00000 -0.00000 -0.00003 -0.00003 3.13377 D120 -0.00494 -0.00000 -0.00000 -0.00002 -0.00002 -0.00495 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00320 D122 -3.14124 0.00000 0.00000 -0.00002 -0.00002 -3.14126 D123 -3.14040 0.00000 0.00000 0.00002 0.00002 -3.14038 D124 -0.00166 0.00000 0.00000 0.00001 0.00001 -0.00165 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.002256 0.000006 NO RMS Displacement 0.000506 0.000004 NO Predicted change in Energy=-8.231515D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763276 -1.700680 2.596343 2 9 0 -3.549850 -1.000303 1.766301 3 9 0 -6.991639 -0.957480 -1.399628 4 8 0 -0.814830 0.236909 -1.265397 5 7 0 -2.119754 2.019220 0.700949 6 7 0 1.555871 -1.052368 0.249925 7 7 0 -1.849495 2.725954 -0.421274 8 7 0 -3.659226 3.572337 0.623982 9 7 0 8.633479 0.989145 -1.671050 10 6 0 -1.514207 -0.222133 -0.134442 11 6 0 -0.878613 -1.580552 0.288963 12 6 0 -1.367629 0.817678 1.004291 13 6 0 -2.998756 -0.433029 -0.467766 14 6 0 -0.818844 -2.561545 -0.886422 15 6 0 0.489597 -1.407969 0.897925 16 6 0 -3.943082 -0.806429 0.487100 17 6 0 -3.470788 -0.247380 -1.767127 18 6 0 2.659146 -0.983949 1.074865 19 6 0 -5.286113 -0.988955 0.207724 20 6 0 -4.809871 -0.419879 -2.100564 21 6 0 -3.204284 2.529869 1.300899 22 6 0 2.417717 -1.299911 2.383304 23 6 0 -5.695245 -0.787758 -1.101102 24 6 0 3.954247 -0.573917 0.498380 25 6 0 -2.799797 3.644814 -0.421537 26 6 0 5.152419 -0.726475 1.207330 27 6 0 3.990753 -0.017277 -0.785994 28 6 0 6.357899 -0.324073 0.655471 29 6 0 5.190843 0.386633 -1.349412 30 6 0 6.380028 0.235606 -0.627495 31 6 0 7.626263 0.652103 -1.204672 32 1 0 -1.530049 -1.997389 1.061831 33 1 0 -0.313545 1.081929 1.108077 34 1 0 -1.735808 0.429352 1.952746 35 1 0 -0.160201 -2.178561 -1.666671 36 1 0 -1.815003 -2.714293 -1.308360 37 1 0 -0.436326 -3.526774 -0.546554 38 1 0 -1.012744 1.183725 -1.365725 39 1 0 -2.757917 0.033676 -2.532411 40 1 0 -5.983041 -1.275697 0.984735 41 1 0 -5.163703 -0.273320 -3.113707 42 1 0 -3.613636 2.120692 2.213098 43 1 0 3.102670 -1.306766 3.218137 44 1 0 -2.867422 4.390833 -1.200103 45 1 0 5.152875 -1.173884 2.194974 46 1 0 3.064486 0.096828 -1.336350 47 1 0 7.280891 -0.447009 1.210397 48 1 0 5.210558 0.819266 -2.343211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447758 0.000000 3 F 8.755504 4.676628 0.000000 4 O 4.599750 4.266406 6.292659 0.000000 5 N 5.073660 3.506803 6.083456 2.957359 0.000000 6 N 2.560116 5.326396 8.705743 3.094941 4.811267 7 N 5.960509 4.643456 6.400509 2.824610 1.353476 8 N 7.159151 4.714435 5.976556 4.773408 2.188167 9 N 9.348043 12.814320 15.748249 9.486884 11.059812 10 C 3.851002 2.891750 5.669541 1.406736 2.467433 11 C 2.834472 3.107205 6.372492 2.392335 3.829950 12 C 3.662992 2.940715 6.368635 2.407148 1.449624 13 C 5.014837 2.369929 4.133586 2.419620 2.855181 14 C 3.920949 4.114950 6.398422 2.824001 5.019514 15 C 1.745051 4.151795 7.839043 3.014484 4.311975 16 C 5.234347 1.352247 3.588351 3.734402 3.369651 17 C 6.251340 3.613621 3.610497 2.745976 3.613055 18 C 2.534349 6.247399 9.963006 4.363007 5.656564 19 C 6.542718 2.333217 2.343798 4.864689 4.395250 20 C 7.400091 4.108185 2.353814 4.133911 4.586328 21 C 5.942832 3.577448 5.813649 4.189634 1.340488 22 C 1.715568 6.006855 10.147109 5.111183 5.868184 23 C 7.497801 3.587463 1.341105 4.989527 4.889852 24 C 3.981626 7.622395 11.115844 5.149024 6.607486 25 C 7.097703 5.189058 6.301533 4.033115 2.089256 26 C 4.705636 8.724501 12.422872 6.530739 7.789721 27 C 4.968969 8.021300 11.039632 4.836121 6.610341 28 C 6.079625 9.992734 13.521642 7.446642 8.795663 29 C 6.287225 9.382482 12.256510 6.008127 7.766218 30 C 6.759456 10.288840 13.446975 7.223082 8.785917 31 C 8.190475 11.681722 14.707543 8.451516 10.024232 32 H 2.775266 2.360096 6.080227 3.304484 4.075675 33 H 3.334275 3.904180 7.419213 2.568798 2.075249 34 H 3.346143 2.317202 6.386351 3.352861 2.059633 35 H 4.387992 4.966217 6.944847 2.534572 5.202580 36 H 4.787655 3.924411 5.467384 3.116373 5.151343 37 H 3.827724 4.628865 7.092330 3.850365 5.928595 38 H 5.212679 4.584373 6.350834 0.972470 2.488908 39 H 6.458398 4.491681 4.493328 2.328564 3.847629 40 H 6.949150 2.570429 2.608394 5.836221 5.085470 41 H 8.352910 5.191099 2.597594 4.752818 5.391936 42 H 5.822982 3.153459 5.825619 4.845811 2.128045 43 H 2.452460 6.815994 11.105892 6.150757 6.683721 44 H 8.043724 6.191091 6.756733 4.633841 3.130105 45 H 4.439278 8.715005 12.667171 7.041165 8.082026 46 H 4.898232 7.387800 10.111440 3.882493 5.892581 47 H 6.780254 10.859103 14.518193 8.493409 9.732109 48 H 7.108280 9.845998 12.366923 6.148669 8.027470 6 7 8 9 10 6 N 0.000000 7 N 5.130569 0.000000 8 N 6.980333 2.254784 0.000000 9 N 7.612520 10.699121 12.769129 0.000000 10 C 3.203499 2.980924 4.424287 10.334597 0.000000 11 C 2.491428 4.471358 5.864837 10.046138 1.558382 12 C 3.551477 2.430215 3.603360 10.354178 1.549001 13 C 4.652234 3.361865 4.203700 11.780465 1.536055 14 C 3.034497 5.407056 6.926298 10.127658 2.553792 15 C 1.297419 4.929600 6.487775 8.869532 2.547002 16 C 5.509557 4.205471 4.390092 12.886100 2.574325 17 C 5.475747 3.644260 4.510339 12.167642 2.548432 18 C 1.379284 6.027409 7.802876 6.864823 4.411311 19 C 6.842408 5.099660 4.860599 14.184418 3.864242 20 C 6.815241 4.634663 4.968392 13.523812 3.842673 21 C 6.049466 2.199950 1.323604 12.301989 3.534130 22 C 2.314165 6.502487 7.985189 7.766162 4.791730 23 C 7.380648 5.253393 5.111920 14.449725 4.328445 24 C 2.458222 6.739312 8.670189 5.389323 5.516177 25 C 6.440980 1.321885 1.355352 11.803968 4.085149 26 C 3.736039 7.974861 9.821668 4.831791 6.818989 27 C 2.841336 6.462726 8.567120 4.832299 5.547168 28 C 4.873844 8.821754 10.748292 3.509345 7.912295 29 C 4.223934 7.476645 9.610760 3.509732 6.841377 30 C 5.069639 8.600547 10.653009 2.595163 7.922852 31 C 6.470760 9.731626 11.799746 1.159996 9.244343 32 H 3.327936 4.961009 5.978876 10.940079 2.140760 33 H 2.964180 2.720455 4.198817 9.369173 2.164722 34 H 3.991270 3.305038 3.917079 10.998517 2.197701 35 H 2.808301 5.334697 7.110774 9.346828 2.829959 36 H 4.068543 5.512205 6.830580 11.091338 2.771177 37 H 3.275044 6.411657 7.883820 10.194085 3.500331 38 H 3.769379 1.992639 4.082679 9.653016 1.934932 39 H 5.246870 3.539843 4.826727 11.463802 2.713394 40 H 7.577930 5.922524 5.388293 15.027487 4.725784 41 H 7.554708 5.218124 5.569817 13.929727 4.711418 42 H 6.375434 3.227763 2.152822 12.898017 3.925223 43 H 3.356723 7.350651 8.732612 7.730796 5.807906 44 H 7.162160 2.101088 2.150390 12.002666 4.924051 45 H 4.091017 8.431291 10.131522 5.633777 7.126149 46 H 2.472416 5.647732 7.818591 5.649950 4.744550 47 H 5.836508 9.802754 11.669841 3.492101 8.900164 48 H 4.856347 7.561326 9.749703 3.492427 7.154414 11 12 13 14 15 11 C 0.000000 12 C 2.549968 0.000000 13 C 2.526748 2.528200 0.000000 14 C 1.532139 3.910896 3.075365 0.000000 15 C 1.507520 2.900708 3.870947 2.495325 0.000000 16 C 3.166937 3.088392 1.393898 3.837689 4.492134 17 C 3.567104 3.638459 1.394854 3.628197 4.912649 18 C 3.672781 4.412002 5.890253 4.293236 2.217667 19 C 4.447769 4.387820 2.448948 4.860729 5.831876 20 C 4.744659 4.797989 2.438511 4.689262 6.168599 21 C 4.829940 2.528414 3.456759 6.033009 5.414214 22 C 3.915458 4.551341 6.182092 4.770550 2.436323 23 C 5.075505 5.073299 2.792490 5.193428 6.529398 24 C 4.941023 5.524024 7.021220 5.352638 3.585956 25 C 5.612505 3.475168 4.082955 6.531400 6.171848 26 C 6.160048 6.703481 8.326686 6.588418 4.722507 27 C 5.225905 5.710913 7.009090 5.442022 4.126463 28 C 7.353922 7.817228 9.424464 7.673940 5.972485 29 C 6.587289 6.981351 8.277600 6.709877 5.511155 30 C 7.538315 7.939000 9.403945 7.727539 6.302811 31 C 8.919002 9.262668 10.705679 9.041495 7.719897 32 H 1.093365 2.820335 2.635145 2.149366 2.110273 33 H 2.842367 1.091647 3.462475 4.184287 2.624651 34 H 2.746392 1.088999 2.863148 4.224590 3.072592 35 H 2.167542 4.191583 3.541419 1.090540 2.755577 36 H 2.171091 4.245388 2.704078 1.092565 3.447515 37 H 2.163675 4.706029 4.017899 1.092473 2.726388 38 H 3.224471 2.424234 2.713755 3.780791 3.754733 39 H 3.754686 3.880183 2.130393 3.633794 4.938815 40 H 5.160642 5.068001 3.424297 5.641238 6.474572 41 H 5.625746 5.705994 3.422500 5.392085 7.024274 42 H 4.988171 2.864195 3.753212 6.272259 5.569349 43 H 4.950316 5.421987 7.181692 5.813789 3.495966 44 H 6.467621 4.458270 4.880902 7.254697 7.021211 45 H 6.338541 6.921056 8.607446 6.861634 4.845956 46 H 4.582933 5.063780 6.148015 4.727540 3.726453 47 H 8.289238 8.742929 10.415737 8.629810 6.866058 48 H 7.054465 7.380943 8.513423 7.064404 6.144348 16 17 18 19 20 16 C 0.000000 17 C 2.370050 0.000000 18 C 6.630716 6.796731 0.000000 19 C 1.383872 2.783051 7.992441 0.000000 20 C 2.756220 1.390711 8.135585 2.424633 0.000000 21 C 3.512688 4.146917 6.839431 4.232159 4.780049 22 C 6.655739 7.280686 1.367529 8.011169 8.550880 23 C 2.364913 2.384073 8.635345 1.385963 1.384972 24 C 7.900759 7.769833 1.475719 9.254242 9.142647 25 C 4.684687 4.172532 7.311958 5.296183 4.835417 26 C 9.124322 9.134365 2.510029 10.489569 10.501589 27 C 8.073987 7.529287 2.484034 9.380399 8.907365 28 C 10.313642 10.123140 3.780489 11.671571 11.503216 29 C 9.392803 8.694844 3.763655 10.680989 10.061260 30 C 10.435265 9.928274 4.269696 11.759932 11.305461 31 C 11.783002 11.147644 5.704840 13.092646 12.514359 32 H 2.751622 3.851234 4.310057 3.981765 4.821463 33 H 4.138242 4.472365 3.620200 5.461285 5.724312 34 H 2.923581 4.159997 4.699331 4.202543 5.157555 35 H 4.564172 3.833998 4.109968 5.586009 4.990056 36 H 3.375254 3.006285 5.356479 4.162200 3.855017 37 H 4.556978 4.631650 4.321679 5.525386 5.585306 38 H 3.997569 2.872485 4.913051 5.045589 4.186849 39 H 3.350797 1.082976 6.587304 3.865991 2.145395 40 H 2.151578 3.865436 8.647581 1.082440 3.409960 41 H 3.839263 2.163310 8.902028 3.399856 1.083114 42 H 3.414036 4.633612 7.090992 4.060617 5.147150 43 H 7.573078 8.317783 2.212361 8.918255 9.575147 44 H 5.569133 4.711538 8.037830 6.064171 5.265632 45 H 9.262196 9.535419 2.740329 10.628068 10.875499 46 H 7.297044 6.558495 2.673263 8.561284 7.928209 47 H 11.252995 11.158141 4.654804 12.618584 12.535937 48 H 9.718162 8.765580 4.630823 10.952490 10.099671 21 22 23 24 25 21 C 0.000000 22 C 6.888084 0.000000 23 C 4.793866 8.844407 0.000000 24 C 7.843602 2.537900 9.783495 0.000000 25 C 2.091291 7.716210 5.337895 8.016299 0.000000 26 C 8.969226 3.031557 11.090736 1.400536 9.219496 27 C 7.912751 3.763515 9.721702 1.400284 7.723685 28 C 9.999845 4.411656 12.189292 2.421702 10.038695 29 C 9.060671 4.946496 10.952066 2.422015 8.679114 30 C 10.041981 5.207940 12.127811 2.794161 9.794607 31 C 11.274069 6.619130 13.399496 4.229327 10.875309 32 H 4.832833 4.221092 4.846684 5.693966 5.970519 33 H 3.238840 3.841765 6.110556 4.618182 3.884527 34 H 2.644523 4.519679 5.146308 5.958058 4.136241 35 H 6.343676 4.880572 5.735060 4.918436 6.513795 36 H 6.019931 5.791785 4.337138 6.413249 6.495731 37 H 6.910687 4.657096 5.955330 5.393365 7.552040 38 H 3.704839 5.656124 5.087493 5.588846 3.184652 39 H 4.596138 7.261535 3.369169 7.389723 4.183044 40 H 4.722689 8.516415 2.161395 9.973903 6.026780 41 H 5.584438 9.420666 2.144240 9.811959 5.309201 42 H 1.080325 6.935901 4.876074 8.214258 3.150648 43 H 7.627138 1.079886 9.814708 2.942674 8.520827 44 H 3.135550 8.553249 5.901203 8.606320 1.080409 45 H 9.184729 2.744529 11.344378 2.162198 9.659760 46 H 7.223035 4.025546 8.807424 2.146580 6.914832 47 H 10.899949 5.074802 13.184811 3.404355 11.001205 48 H 9.328197 5.884796 11.093327 3.404984 8.708751 26 27 28 29 30 26 C 0.000000 27 C 2.413663 0.000000 28 C 1.385518 2.788427 0.000000 29 C 2.788802 1.385929 2.426247 0.000000 30 C 2.408155 2.407843 1.399904 1.399334 0.000000 31 C 3.719964 3.720254 2.453935 2.454118 1.435166 32 H 6.803805 6.149354 8.073713 7.527817 8.391032 33 H 5.758206 4.829362 6.832997 6.068029 6.966520 34 H 7.024190 6.363464 8.231565 7.673627 8.518332 35 H 6.212275 4.762054 7.163595 5.942604 7.048595 36 H 7.669751 6.422894 8.738771 7.661547 8.736362 37 H 6.492446 5.654461 7.606816 6.901040 7.786189 38 H 6.948289 5.178173 7.790062 6.254608 7.489793 39 H 8.782761 6.971163 9.663781 8.044056 9.336569 40 H 11.151218 10.207628 12.381955 11.535479 12.559014 41 H 11.193707 9.449226 12.122565 10.524490 11.819390 42 H 9.271551 8.449391 10.384344 9.654910 10.559160 43 H 2.929429 4.299365 4.257870 5.300053 5.282885 44 H 9.813277 8.163178 10.525209 8.999530 10.154266 45 H 1.084258 3.402123 2.131744 3.872896 3.385100 46 H 3.392286 1.083459 3.871831 2.146055 3.393311 47 H 2.146743 3.872371 1.083961 3.408208 2.157629 48 H 3.872859 2.147709 3.408182 1.084065 2.156850 31 32 33 34 35 31 C 0.000000 32 H 9.797698 0.000000 33 H 8.280948 3.311226 0.000000 34 H 9.882675 2.593286 1.778245 0.000000 35 H 8.297898 3.058436 4.284103 4.731165 0.000000 36 H 10.024015 2.492580 4.743927 4.530296 1.775885 37 H 9.105024 2.474299 4.898267 4.856551 1.774425 38 H 8.656847 4.034863 2.572730 3.479102 3.481719 39 H 10.486969 4.307140 4.508540 4.617130 3.520174 40 H 13.918444 4.511754 6.141401 4.677951 6.461470 41 H 12.964723 5.797497 6.571468 6.157366 5.546070 42 H 11.839478 4.756610 3.631901 2.540601 6.742581 43 H 6.622786 5.156423 4.672123 5.293976 5.938662 44 H 11.139817 6.907553 4.774812 5.187903 7.120651 45 H 4.583609 6.828151 6.012635 7.076933 6.644581 46 H 4.597334 5.589881 4.284476 5.828511 3.960443 47 H 2.675797 8.947537 7.747489 9.089552 8.163678 48 H 2.675788 8.060003 6.518903 8.176752 6.187869 36 37 38 39 40 36 H 0.000000 37 H 1.772350 0.000000 38 H 3.980133 4.815818 0.000000 39 H 3.152574 4.691505 2.393615 0.000000 40 H 4.969948 6.178855 6.023062 4.948354 0.000000 41 H 4.520113 6.286758 4.733802 2.493985 4.298059 42 H 6.246025 7.043071 4.522225 5.254307 4.319539 43 H 6.830360 5.623685 6.644620 8.319378 9.356238 44 H 7.183462 8.308180 3.708476 4.557614 6.825699 45 H 7.949688 6.655166 7.500117 9.294460 11.201950 46 H 5.631394 5.099995 4.219717 5.944318 9.440816 47 H 9.706699 8.492777 8.836294 10.724613 13.291710 48 H 7.931927 7.348696 6.310135 8.009341 11.864264 41 42 43 44 45 41 H 0.000000 42 H 6.042256 0.000000 43 H 10.463899 7.606993 0.000000 44 H 5.539776 4.166572 9.360848 0.000000 45 H 11.637220 9.365163 2.295182 10.335269 0.000000 46 H 8.426096 7.828916 4.766014 7.324245 4.294919 47 H 13.175582 11.237848 4.714630 11.497977 2.454830 48 H 10.460053 10.015991 6.315995 8.905983 4.956924 46 47 48 46 H 0.000000 47 H 4.955780 0.000000 48 H 2.478167 4.303238 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833650 0.0627122 0.0596596 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.8870281167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8449128249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000013 -0.000026 -0.000060 Rot= 1.000000 0.000015 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3221. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2717 1977. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3221. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1382 242. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606620 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 0.000005812 -0.000006959 -0.000003117 2 9 0.000000871 -0.000002464 0.000002082 3 9 0.000000724 0.000002487 0.000001797 4 8 0.000000923 0.000005239 0.000012044 5 7 0.000005866 0.000001691 -0.000001339 6 7 0.000005294 -0.000002713 -0.000005203 7 7 -0.000003779 -0.000008964 0.000014591 8 7 -0.000012362 0.000001564 0.000008202 9 7 -0.000005130 0.000003121 0.000006439 10 6 -0.000008959 0.000000916 -0.000003410 11 6 -0.000007865 0.000009104 -0.000006946 12 6 -0.000000136 -0.000003899 -0.000000681 13 6 -0.000000768 0.000002353 0.000005324 14 6 0.000002252 0.000001584 -0.000000377 15 6 -0.000004084 -0.000002106 0.000000941 16 6 -0.000000747 0.000002327 -0.000009507 17 6 0.000007441 0.000002100 0.000008805 18 6 0.000005347 -0.000003097 0.000001540 19 6 0.000006596 -0.000000703 0.000004318 20 6 -0.000003052 0.000003227 -0.000000687 21 6 0.000005043 -0.000003665 -0.000003548 22 6 -0.000002918 -0.000001205 -0.000006306 23 6 -0.000004682 0.000000123 -0.000001920 24 6 -0.000001834 -0.000000331 -0.000003294 25 6 0.000009446 -0.000000714 0.000003469 26 6 -0.000004169 -0.000004278 -0.000003984 27 6 0.000000745 -0.000001079 0.000006281 28 6 -0.000001181 -0.000001664 -0.000001123 29 6 -0.000006455 0.000002251 -0.000004903 30 6 -0.000004287 0.000000329 0.000008257 31 6 0.000015565 0.000001332 -0.000017511 32 1 -0.000001097 -0.000002182 0.000000379 33 1 0.000001239 -0.000003812 -0.000000539 34 1 0.000002872 0.000000154 0.000000261 35 1 0.000000371 0.000001845 -0.000004749 36 1 0.000002077 0.000000254 -0.000003138 37 1 0.000001614 -0.000000040 -0.000005463 38 1 -0.000002516 -0.000001779 0.000000412 39 1 -0.000003976 0.000004157 -0.000001222 40 1 -0.000001114 -0.000000411 -0.000001311 41 1 0.000000697 0.000004071 0.000000035 42 1 0.000002326 -0.000002367 0.000003841 43 1 -0.000001391 -0.000002125 -0.000002026 44 1 -0.000001796 0.000003777 0.000007051 45 1 0.000000838 -0.000002322 -0.000000643 46 1 -0.000000901 0.000002056 -0.000001676 47 1 0.000001126 -0.000001073 -0.000001132 48 1 0.000000111 0.000003893 -0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017511 RMS 0.000004619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013820 RMS 0.000002678 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= 9.50D-09 DEPred=-8.23D-10 R=-1.15D+01 Trust test=-1.15D+01 RLast= 1.44D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00296 0.00391 0.00467 0.00586 0.00638 Eigenvalues --- 0.00936 0.01141 0.01209 0.01549 0.01669 Eigenvalues --- 0.01748 0.01858 0.01990 0.02100 0.02108 Eigenvalues --- 0.02151 0.02167 0.02197 0.02202 0.02211 Eigenvalues --- 0.02220 0.02243 0.02255 0.02267 0.02282 Eigenvalues --- 0.02286 0.02311 0.02331 0.02399 0.02492 Eigenvalues --- 0.02524 0.02718 0.03680 0.03949 0.04629 Eigenvalues --- 0.04997 0.05292 0.05507 0.05610 0.05670 Eigenvalues --- 0.05734 0.06015 0.06706 0.06806 0.07067 Eigenvalues --- 0.08227 0.08354 0.08624 0.09333 0.12462 Eigenvalues --- 0.14410 0.15080 0.15641 0.15935 0.15967 Eigenvalues --- 0.15995 0.16001 0.16004 0.16008 0.16019 Eigenvalues --- 0.16049 0.16105 0.16205 0.16514 0.17404 Eigenvalues --- 0.18279 0.19448 0.21550 0.21986 0.22204 Eigenvalues --- 0.22850 0.22962 0.23300 0.23945 0.24140 Eigenvalues --- 0.24581 0.24828 0.24956 0.25046 0.25267 Eigenvalues --- 0.25865 0.26140 0.26401 0.27413 0.27471 Eigenvalues --- 0.28882 0.29540 0.30086 0.31874 0.32052 Eigenvalues --- 0.32804 0.33500 0.34179 0.34518 0.34568 Eigenvalues --- 0.34645 0.34665 0.35030 0.35104 0.35398 Eigenvalues --- 0.35487 0.35542 0.35606 0.35646 0.35718 Eigenvalues --- 0.35753 0.35907 0.36044 0.36074 0.36859 Eigenvalues --- 0.37809 0.40610 0.42287 0.42594 0.43105 Eigenvalues --- 0.43442 0.43941 0.44170 0.45772 0.46046 Eigenvalues --- 0.46762 0.46983 0.47599 0.47719 0.47835 Eigenvalues --- 0.48555 0.49852 0.50190 0.50983 0.52423 Eigenvalues --- 0.52828 0.53884 0.55906 0.56442 0.61198 Eigenvalues --- 0.64625 0.67519 1.29485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.94865936D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04445 0.95555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045576 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29767 -0.00000 -0.00001 0.00001 -0.00001 3.29766 R2 3.24195 -0.00000 -0.00001 -0.00000 -0.00001 3.24194 R3 2.55538 0.00000 0.00001 0.00000 0.00001 2.55538 R4 2.53432 -0.00000 -0.00000 -0.00000 -0.00001 2.53431 R5 2.65835 -0.00001 -0.00001 -0.00000 -0.00001 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00001 1.83769 R7 2.55770 -0.00001 -0.00003 0.00000 -0.00002 2.55767 R8 2.73939 -0.00001 -0.00001 -0.00000 -0.00001 2.73938 R9 2.53316 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45177 0.00000 0.00001 -0.00000 0.00001 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56124 0.00000 0.00002 0.00000 0.00002 2.56126 R15 2.19208 -0.00001 -0.00001 0.00000 -0.00001 2.19207 R16 2.94492 -0.00000 -0.00002 0.00000 -0.00001 2.94490 R17 2.92719 -0.00001 -0.00001 0.00000 -0.00001 2.92718 R18 2.90272 -0.00001 -0.00003 -0.00000 -0.00003 2.90269 R19 2.89532 0.00000 0.00001 -0.00000 0.00000 2.89533 R20 2.84880 -0.00000 0.00001 -0.00000 0.00001 2.84881 R21 2.06616 0.00000 0.00001 -0.00000 0.00001 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05791 -0.00000 -0.00001 -0.00000 -0.00001 2.05790 R24 2.63408 -0.00001 -0.00001 -0.00000 -0.00001 2.63407 R25 2.63589 -0.00000 -0.00001 0.00000 -0.00001 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06447 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61514 -0.00000 -0.00001 -0.00000 -0.00001 2.61513 R30 2.62806 0.00000 0.00001 -0.00000 0.00001 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00001 -0.00000 -0.00001 2.58425 R33 2.78870 -0.00000 -0.00001 0.00000 -0.00001 2.78869 R34 2.61909 0.00000 0.00001 0.00000 0.00001 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64663 -0.00000 -0.00001 0.00000 -0.00001 2.64662 R41 2.64615 -0.00000 -0.00001 -0.00000 -0.00001 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00001 2.61826 R44 2.04895 0.00000 0.00001 -0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64543 0.00000 0.00001 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64436 0.00001 0.00001 0.00000 0.00001 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71207 0.00001 0.00004 -0.00000 0.00004 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 0.00000 1.56199 A2 1.87493 -0.00000 -0.00000 0.00001 0.00001 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 -0.00000 -0.00001 1.91105 A5 2.26773 0.00000 -0.00002 -0.00000 -0.00002 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79218 0.00000 0.00001 0.00000 0.00001 1.79219 A8 1.79125 -0.00001 -0.00002 0.00000 -0.00002 1.79123 A9 1.87560 -0.00000 -0.00002 0.00000 -0.00001 1.87559 A10 1.90173 -0.00000 -0.00006 0.00001 -0.00005 1.90168 A11 1.92926 0.00000 0.00002 -0.00000 0.00002 1.92928 A12 1.92497 -0.00000 0.00001 -0.00001 0.00000 1.92497 A13 1.91076 0.00000 0.00002 -0.00000 0.00001 1.91078 A14 1.92106 -0.00000 0.00003 -0.00000 0.00003 1.92109 A15 1.94507 0.00001 0.00003 0.00000 0.00003 1.94511 A16 1.96073 -0.00000 -0.00001 -0.00000 -0.00002 1.96071 A17 1.85602 -0.00000 0.00002 -0.00000 0.00002 1.85604 A18 1.92600 -0.00001 -0.00004 0.00000 -0.00004 1.92596 A19 1.89803 0.00000 0.00002 -0.00000 0.00002 1.89804 A20 1.87429 0.00000 -0.00001 0.00001 -0.00000 1.87428 A21 1.93207 -0.00001 -0.00004 0.00000 -0.00003 1.93204 A22 1.89678 0.00000 0.00002 -0.00000 0.00001 1.89679 A23 1.87801 0.00000 0.00000 0.00001 0.00001 1.87801 A24 1.90049 -0.00000 -0.00005 0.00000 -0.00005 1.90045 A25 1.94862 0.00000 0.00006 -0.00000 0.00005 1.94868 A26 1.90707 -0.00000 0.00001 -0.00000 0.00001 1.90708 A27 2.14466 0.00000 0.00000 0.00000 0.00001 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A31 1.92860 0.00000 0.00002 0.00000 0.00002 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90018 -0.00000 -0.00001 -0.00000 -0.00001 1.90017 A34 1.89800 -0.00000 -0.00002 0.00000 -0.00001 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98580 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D79 0.00287 0.00000 0.00001 0.00000 0.00001 0.00288 D80 -3.13721 0.00000 0.00002 0.00000 0.00003 -3.13718 D81 0.00045 0.00000 0.00001 -0.00000 0.00001 0.00046 D82 -3.14079 0.00000 0.00002 -0.00000 0.00001 -3.14078 D83 3.13448 0.00000 0.00002 0.00000 0.00002 3.13450 D84 -0.00677 0.00000 0.00002 0.00000 0.00003 -0.00674 D85 0.00300 0.00000 0.00002 -0.00000 0.00002 0.00302 D86 -3.12342 0.00000 0.00008 0.00000 0.00008 -3.12334 D87 3.13052 -0.00000 -0.00006 -0.00001 -0.00007 3.13045 D88 0.00410 -0.00000 -0.00000 -0.00001 -0.00001 0.00409 D89 -2.92638 -0.00000 -0.00000 0.00003 0.00003 -2.92635 D90 0.21680 -0.00000 0.00004 0.00003 0.00007 0.21687 D91 0.22979 0.00000 0.00008 0.00004 0.00012 0.22992 D92 -2.91021 0.00000 0.00012 0.00004 0.00016 -2.91005 D93 -3.14126 0.00000 0.00001 0.00000 0.00001 -3.14125 D94 0.00069 -0.00000 -0.00001 0.00000 -0.00001 0.00068 D95 -0.00119 -0.00000 -0.00001 0.00000 -0.00001 -0.00120 D96 3.14076 -0.00000 -0.00003 0.00000 -0.00003 3.14073 D97 3.13967 -0.00000 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002142 0.000006 NO RMS Displacement 0.000456 0.000004 NO Predicted change in Energy=-9.743305D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701296 2.596197 2 9 0 -3.549694 -0.999835 1.766520 3 9 0 -6.991854 -0.956872 -1.399001 4 8 0 -0.814829 0.236500 -1.265633 5 7 0 -2.119197 2.019124 0.700705 6 7 0 1.555774 -1.052691 0.249862 7 7 0 -1.848932 2.725775 -0.421554 8 7 0 -3.658786 3.572133 0.623528 9 7 0 8.633157 0.990278 -1.670501 10 6 0 -1.514150 -0.222362 -0.134580 11 6 0 -0.878714 -1.580850 0.288817 12 6 0 -1.367191 0.817514 1.004039 13 6 0 -2.998761 -0.433020 -0.467693 14 6 0 -0.818941 -2.561843 -0.886570 15 6 0 0.489500 -1.408396 0.897815 16 6 0 -3.943045 -0.806097 0.487331 17 6 0 -3.470907 -0.247480 -1.767021 18 6 0 2.659025 -0.984263 1.074836 19 6 0 -5.286137 -0.988416 0.208146 20 6 0 -4.810063 -0.419787 -2.100285 21 6 0 -3.203807 2.529739 1.300536 22 6 0 2.417581 -1.300358 2.383236 23 6 0 -5.695393 -0.787352 -1.100667 24 6 0 3.954076 -0.573986 0.498432 25 6 0 -2.799276 3.644592 -0.421938 26 6 0 5.152259 -0.726534 1.207357 27 6 0 3.990513 -0.017072 -0.785820 28 6 0 6.357690 -0.323845 0.655589 29 6 0 5.190546 0.387118 -1.349157 30 6 0 6.379754 0.236103 -0.627261 31 6 0 7.625954 0.652911 -1.204338 32 1 0 -1.530205 -1.997642 1.061669 33 1 0 -0.313040 1.081603 1.107541 34 1 0 -1.735213 0.429364 1.952623 35 1 0 -0.160314 -2.178847 -1.666829 36 1 0 -1.815093 -2.714632 -1.308509 37 1 0 -0.436384 -3.527061 -0.546710 38 1 0 -1.012708 1.183308 -1.366081 39 1 0 -2.758098 0.033347 -2.532447 40 1 0 -5.983043 -1.274885 0.985278 41 1 0 -5.163963 -0.273322 -3.113418 42 1 0 -3.613166 2.120606 2.212752 43 1 0 3.102493 -1.307173 3.218102 44 1 0 -2.866898 4.390571 -1.200545 45 1 0 5.152768 -1.174121 2.194923 46 1 0 3.064231 0.097038 -1.336153 47 1 0 7.280693 -0.446749 1.210508 48 1 0 5.210209 0.819977 -2.342860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599880 4.266376 6.292659 0.000000 5 N 5.073707 3.506622 6.083428 2.957297 0.000000 6 N 2.560114 5.326242 8.705738 3.094916 4.810896 7 N 5.960613 4.643321 6.400541 2.824594 1.353463 8 N 7.159207 4.713939 5.975939 4.773203 2.188179 9 N 9.348040 12.813880 15.748208 9.486651 11.058673 10 C 3.851054 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107300 6.372484 2.392312 3.829917 12 C 3.663037 2.940655 6.368664 2.407092 1.449618 13 C 5.014791 2.369919 4.133588 2.419612 2.855135 14 C 3.920881 4.115308 6.398700 2.823904 5.019499 15 C 1.745048 4.151705 7.838998 3.014542 4.311850 16 C 5.234237 1.352251 3.588345 3.734384 3.369544 17 C 6.251298 3.613607 3.610504 2.745974 3.613072 18 C 2.534346 6.247148 9.962935 4.362994 5.656121 19 C 6.542569 2.333216 2.343797 4.864672 4.395159 20 C 7.400015 4.108183 2.353820 4.133914 4.586348 21 C 5.942842 3.576964 5.813196 4.189437 1.340487 22 C 1.715562 6.006581 10.146958 5.111229 5.867898 23 C 7.497682 3.587469 1.341101 4.989527 4.889828 24 C 3.981617 7.622070 11.115765 5.148910 6.606797 25 C 7.097798 5.188755 6.301257 4.032982 2.089254 26 C 4.705642 8.724181 12.422787 6.530640 7.789057 27 C 4.968937 8.020909 11.039546 4.835890 6.609417 28 C 6.079629 9.992366 13.521552 7.446483 8.794836 29 C 6.287200 9.382051 12.256413 6.007845 7.765161 30 C 6.759447 10.288424 13.446883 7.222849 8.784920 31 C 8.190485 11.681295 14.707467 8.451270 10.023157 32 H 2.775284 2.360248 6.080107 3.304465 4.075735 33 H 3.334497 3.904172 7.419210 2.568647 2.075250 34 H 3.346022 2.317236 6.386494 3.352831 2.059631 35 H 4.387971 4.966473 6.945134 2.534414 5.202442 36 H 4.787594 3.924942 5.467793 3.116335 5.151491 37 H 3.827563 4.629320 7.092704 3.850255 5.928581 38 H 5.212903 4.584277 6.350719 0.972466 2.488877 39 H 6.458434 4.491682 4.493319 2.328601 3.847698 40 H 6.948985 2.570444 2.608374 5.836208 5.085350 41 H 8.352833 5.191097 2.597625 4.752809 5.391980 42 H 5.822916 3.152824 5.825046 4.845586 2.128034 43 H 2.452446 6.815654 11.105683 6.150790 6.683382 44 H 8.043852 6.190813 6.756463 4.633738 3.130107 45 H 4.439305 8.714743 12.667096 7.041131 8.081521 46 H 4.898187 7.387402 10.111355 3.882207 5.891615 47 H 6.780267 10.858744 14.518104 8.493267 9.731308 48 H 7.108248 9.845537 12.366826 6.148329 8.026296 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979991 2.254792 0.000000 9 N 7.612547 10.697945 12.767945 0.000000 10 C 3.203385 2.980931 4.424069 10.334282 0.000000 11 C 2.491426 4.471350 5.864646 10.046160 1.558375 12 C 3.551081 2.430196 3.603350 10.353259 1.548997 13 C 4.652168 3.361877 4.203290 11.780239 1.536037 14 C 3.034517 5.407035 6.926094 10.127896 2.553816 15 C 1.297424 4.929541 6.487618 8.869556 2.546984 16 C 5.509466 4.205413 4.389562 12.885809 2.574306 17 C 5.475738 3.644356 4.509930 12.167569 2.548410 18 C 1.379284 6.027043 7.802510 6.864834 4.411186 19 C 6.842341 5.099619 4.859981 14.184192 3.864219 20 C 6.815251 4.634759 4.967899 13.523800 3.842657 21 C 6.049077 2.199934 1.323606 12.300842 3.533916 22 C 2.314160 6.502287 7.984985 7.766157 4.791658 23 C 7.380634 5.253429 5.111333 14.449637 4.328432 24 C 2.458210 6.738672 8.669580 5.389341 5.515962 25 C 6.440672 1.321884 1.355363 11.802746 4.085029 26 C 3.736024 7.974238 9.821096 4.831787 6.818797 27 C 2.841319 6.461812 8.566238 4.832345 5.546852 28 C 4.873830 8.820945 10.747533 3.509326 7.912049 29 C 4.223918 7.475562 9.609708 3.509791 6.841024 30 C 5.069627 8.599539 10.652035 2.595179 7.922540 31 C 6.470769 9.730518 11.798657 1.159993 9.244023 32 H 3.327947 4.961070 5.978731 10.940126 2.140769 33 H 2.963662 2.720367 4.198931 9.368047 2.164683 34 H 3.990799 3.305019 3.917094 10.997488 2.197734 35 H 2.808361 5.334554 7.110473 9.347112 2.829928 36 H 4.068576 5.512337 6.830475 11.091588 2.771296 37 H 3.275016 6.411624 7.883647 10.194402 3.500352 38 H 3.769359 1.992639 4.082494 9.652598 1.934928 39 H 5.246925 3.540004 4.826430 11.463829 2.713404 40 H 7.577861 5.922443 5.387636 15.027223 4.725769 41 H 7.554730 5.218251 5.569367 13.929796 4.711391 42 H 6.375005 3.227742 2.152823 12.896888 3.924963 43 H 3.356717 7.350400 8.732373 7.730781 5.807812 44 H 7.161901 2.101101 2.150389 12.001422 4.923958 45 H 4.091011 8.430834 10.131125 5.633759 7.126024 46 H 2.472401 5.646762 7.817646 5.650010 4.744192 47 H 5.836497 9.801969 11.669111 3.492051 8.899937 48 H 4.856335 7.560090 9.748481 3.492513 7.154017 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075542 0.000000 15 C 1.507525 2.900562 3.870909 2.495293 0.000000 16 C 3.166981 3.088385 1.393891 3.838004 4.492073 17 C 3.567044 3.638490 1.394848 3.628277 4.912626 18 C 3.672784 4.411556 5.890144 4.293265 2.217670 19 C 4.447793 4.387820 2.448942 4.861061 5.831811 20 C 4.744615 4.798032 2.438513 4.689409 6.168575 21 C 4.829759 2.528396 3.456388 6.032846 5.414020 22 C 3.915461 4.551051 6.181976 4.770540 2.436318 23 C 5.075499 5.073333 2.792495 5.193692 6.529359 24 C 4.941010 5.523385 7.021054 5.352710 3.585949 25 C 5.612395 3.475148 4.082745 6.531267 6.171749 26 C 6.160050 6.702884 8.326528 6.588484 4.722507 27 C 5.225861 5.710089 7.008863 5.442138 4.126439 28 C 7.353919 7.816514 9.424269 7.674042 5.972484 29 C 6.587244 6.980451 8.277340 6.710015 5.511133 30 C 7.538294 7.938157 9.403708 7.727675 6.302803 31 C 8.919001 9.261785 10.705440 9.041674 7.719909 32 H 1.093369 2.820460 2.635080 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184150 2.624528 34 H 2.746416 1.088995 2.863248 4.224676 3.072349 35 H 2.167545 4.191452 3.541556 1.090542 2.755586 36 H 2.171109 4.245532 2.704403 1.092563 3.447501 37 H 2.163677 4.706013 4.018098 1.092474 2.726290 38 H 3.224470 2.424239 2.713673 3.780692 3.754834 39 H 3.754630 3.880242 2.130405 3.633766 4.938848 40 H 5.160702 5.067995 3.424296 5.641633 6.474511 41 H 5.625672 5.706037 3.422494 5.392161 7.024246 42 H 4.987938 2.864165 3.752770 6.272066 5.569092 43 H 4.950316 5.421664 7.181541 5.813792 3.495956 44 H 6.467530 4.458257 4.880726 7.254569 7.021150 45 H 6.338568 6.920598 8.607333 6.861682 4.845972 46 H 4.582865 5.062913 6.147768 4.727663 3.726417 47 H 8.289248 8.742247 10.415551 8.629915 6.866064 48 H 7.054408 7.379968 8.513133 7.064569 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630553 6.796695 0.000000 19 C 1.383865 2.783043 7.992294 0.000000 20 C 2.756213 1.390717 8.135557 2.424631 0.000000 21 C 3.512204 4.146588 6.839002 4.231646 4.779680 22 C 6.655548 7.280623 1.367524 8.010968 8.550801 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900539 7.769765 1.475712 9.254056 9.142605 25 C 4.684401 4.172357 7.311613 5.295871 4.835214 26 C 9.124107 9.134299 2.510021 10.489381 10.501545 27 C 8.073711 7.529185 2.484021 9.380176 8.907308 28 C 10.313390 10.123052 3.780482 11.671356 11.503162 29 C 9.392494 8.694717 3.763646 10.680739 10.061186 30 C 10.434974 9.928163 4.269690 11.759693 11.305397 31 C 11.782706 11.147539 5.704853 13.092408 12.514308 32 H 2.751625 3.851088 4.310076 3.981717 4.821312 33 H 4.138237 4.472325 3.619674 5.461280 5.724293 34 H 2.923690 4.160108 4.698742 4.202661 5.157695 35 H 4.564417 3.834089 4.110040 5.586298 4.990225 36 H 3.375756 3.006458 5.356514 4.162717 3.855265 37 H 4.557363 4.631753 4.321666 5.525815 5.585500 38 H 3.997467 2.872394 4.913050 5.045470 4.186750 39 H 3.350795 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865428 8.647417 1.082440 3.409952 41 H 3.839256 2.163306 8.902025 3.399864 1.083115 42 H 3.413427 4.633213 7.090517 4.059962 5.146692 43 H 7.572832 8.317691 2.212357 8.917991 9.575032 44 H 5.568876 4.711395 8.037539 6.063879 5.265451 45 H 9.262026 9.535378 2.740328 10.627912 10.875469 46 H 7.296757 6.558381 2.673252 8.561058 7.928146 47 H 11.252751 11.158059 4.654798 12.618374 12.535887 48 H 9.717826 8.765433 4.630817 10.952223 10.099589 21 22 23 24 25 21 C 0.000000 22 C 6.887807 0.000000 23 C 4.793419 8.844269 0.000000 24 C 7.842943 2.537897 9.783398 0.000000 25 C 2.091282 7.716031 5.337630 8.015687 0.000000 26 C 8.968603 3.031572 11.090637 1.400532 9.218908 27 C 7.911849 3.763490 9.721585 1.400280 7.722786 28 C 9.999056 4.411666 12.189178 2.421699 10.037907 29 C 9.059628 4.946481 10.951931 2.422017 8.678026 30 C 10.041006 5.207939 12.127685 2.794163 9.793597 31 C 11.273003 6.619146 13.399379 4.229348 10.874176 32 H 4.832720 4.221109 4.846575 5.693976 5.970464 33 H 3.238962 3.841540 6.110555 4.617388 3.884532 34 H 2.644534 4.519189 5.146455 5.957297 4.136238 35 H 6.343413 4.880607 5.735320 4.918551 6.513549 36 H 6.019889 5.791777 4.337549 6.413323 6.495718 37 H 6.910555 4.657028 5.955673 5.393433 7.551916 38 H 3.704678 5.656223 5.087384 5.588688 3.184517 39 H 4.595911 7.261568 3.369160 7.389747 4.182946 40 H 4.722150 8.516186 2.161388 9.973696 6.026433 41 H 5.584116 9.420607 2.144251 9.811957 5.309036 42 H 1.080325 6.935558 4.875513 8.213578 3.150642 43 H 7.626819 1.079885 9.814518 2.942679 8.520607 44 H 3.135540 8.553122 5.900953 8.605756 1.080410 45 H 9.184272 2.744567 11.344298 2.162200 9.659346 46 H 7.222081 4.025510 8.807304 2.146579 6.913873 47 H 10.899189 5.074820 13.184701 3.404354 11.000442 48 H 9.327019 5.884775 11.093182 3.404988 8.707481 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149325 8.073746 7.527793 8.391040 33 H 5.757501 4.828299 6.832143 6.066889 6.965480 34 H 7.023446 6.362571 8.230716 7.672658 8.517385 35 H 6.212374 4.762228 7.163730 5.942794 7.048771 36 H 7.669818 6.423013 8.738874 7.661689 8.736501 37 H 6.492506 5.654610 7.606941 6.901237 7.786375 38 H 6.948158 5.177821 7.789828 6.254164 7.489429 39 H 8.782785 6.971155 9.663785 8.044021 9.336551 40 H 11.151007 10.207384 12.381714 11.535204 12.558747 41 H 11.193701 9.449222 12.122560 10.524479 11.819386 42 H 9.270906 8.448492 10.383547 9.653886 10.558194 43 H 2.929467 4.299341 4.257899 5.300042 5.282893 44 H 9.812729 8.162316 10.524447 8.998452 10.153267 45 H 1.084260 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279866 3.311396 0.000000 34 H 9.881691 2.593489 1.778245 0.000000 35 H 8.298115 3.058454 4.283806 4.731121 0.000000 36 H 10.024198 2.492585 4.743928 4.530571 1.775881 37 H 9.105269 2.474359 4.898117 4.856637 1.774419 38 H 8.656440 4.034875 2.572680 3.479115 3.481539 39 H 10.486957 4.307007 4.508510 4.617248 3.520167 40 H 13.918175 4.511760 6.141410 4.678064 6.461810 41 H 12.964739 5.797313 6.571436 6.157505 5.546183 42 H 11.838430 4.756436 3.632058 2.540605 6.742302 43 H 6.622809 5.156437 4.671893 5.293430 5.938710 44 H 11.138674 6.907506 4.774801 5.187903 7.120413 45 H 4.583630 6.828219 6.012134 7.076310 6.644656 46 H 4.597356 5.589819 4.283336 5.827620 3.960643 47 H 2.675805 8.947589 7.746693 9.088722 8.163812 48 H 2.675812 8.059961 6.517668 8.175734 6.188092 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980084 4.815713 0.000000 39 H 3.152566 4.691483 2.393576 0.000000 40 H 4.970527 6.179378 6.022942 4.948346 0.000000 41 H 4.520246 6.286876 4.733696 2.493944 4.298062 42 H 6.245948 7.042920 4.522052 5.254018 4.318839 43 H 6.830359 5.623644 6.644705 8.319396 9.355935 44 H 7.183443 8.308056 3.708364 4.557544 6.825363 45 H 7.949735 6.655186 7.500088 9.294505 11.201771 46 H 5.631523 5.100159 4.219278 5.944299 9.440571 47 H 9.706805 8.492904 8.836085 10.724623 13.291472 48 H 7.932100 7.348939 6.309580 8.009285 11.863972 41 42 43 44 45 41 H 0.000000 42 H 6.041850 0.000000 43 H 10.463809 7.606607 0.000000 44 H 5.539629 4.166564 9.360682 0.000000 45 H 11.637219 9.364675 2.295262 10.334895 0.000000 46 H 8.426091 7.827974 4.765975 7.323326 4.294920 47 H 13.175579 11.237080 4.714671 11.497236 2.454834 48 H 10.460043 10.014848 6.315974 8.904700 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289725824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868556967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000008 0.000028 0.000050 Rot= 1.000000 -0.000013 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3390 3192. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2900 1143. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 -0.000003491 -0.000002464 2 9 0.000000361 -0.000002223 -0.000000297 3 9 -0.000000424 0.000002023 0.000000445 4 8 -0.000000256 0.000001651 0.000000584 5 7 -0.000000063 -0.000000813 0.000003051 6 7 -0.000000059 -0.000000631 -0.000001449 7 7 0.000000418 0.000000738 0.000003672 8 7 0.000000541 -0.000000855 0.000005690 9 7 -0.000000581 0.000001862 -0.000000475 10 6 0.000000092 0.000000079 0.000000335 11 6 0.000000256 -0.000000533 -0.000001844 12 6 0.000000422 -0.000001466 0.000001304 13 6 -0.000000008 0.000000773 -0.000000029 14 6 -0.000000302 0.000001122 -0.000003155 15 6 0.000000315 -0.000000900 -0.000001653 16 6 0.000000091 -0.000000669 0.000000391 17 6 -0.000000582 0.000002527 0.000000367 18 6 0.000000109 -0.000001405 -0.000001882 19 6 -0.000000346 -0.000000130 -0.000000302 20 6 -0.000000631 0.000002771 0.000000784 21 6 0.000000140 -0.000001393 0.000004304 22 6 0.000000600 -0.000003231 -0.000002075 23 6 0.000000194 0.000001596 0.000000492 24 6 0.000000194 -0.000000869 -0.000001509 25 6 -0.000000229 0.000000233 0.000005952 26 6 0.000000354 -0.000001707 -0.000002145 27 6 -0.000000192 0.000000993 -0.000000937 28 6 -0.000000091 -0.000001113 -0.000001778 29 6 -0.000000182 0.000001545 -0.000000381 30 6 -0.000000135 0.000000694 -0.000001134 31 6 -0.000000051 0.000001388 -0.000000853 32 1 0.000000193 -0.000001457 -0.000002091 33 1 0.000000312 -0.000001417 0.000001608 34 1 0.000000363 -0.000002566 0.000001174 35 1 -0.000000460 0.000002165 -0.000002671 36 1 -0.000000414 0.000001721 -0.000003070 37 1 -0.000000216 0.000000719 -0.000004466 38 1 -0.000000245 0.000001898 0.000001971 39 1 -0.000000574 0.000003360 0.000000788 40 1 0.000000272 -0.000001178 -0.000000157 41 1 -0.000000682 0.000004207 0.000001000 42 1 0.000000473 -0.000002760 0.000003800 43 1 0.000000791 -0.000004393 -0.000002327 44 1 -0.000000155 0.000001565 0.000006601 45 1 0.000000470 -0.000003126 -0.000002541 46 1 -0.000000283 0.000001624 -0.000000479 47 1 0.000000305 -0.000001843 -0.000002109 48 1 -0.000000520 0.000002915 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006601 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000090 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 138 139 140 DE= -9.67D-09 DEPred=-9.74D-09 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.41D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00296 0.00401 0.00472 0.00593 0.00648 Eigenvalues --- 0.00938 0.01136 0.01211 0.01549 0.01679 Eigenvalues --- 0.01756 0.01860 0.01990 0.02101 0.02108 Eigenvalues --- 0.02151 0.02167 0.02197 0.02202 0.02211 Eigenvalues --- 0.02221 0.02245 0.02255 0.02268 0.02282 Eigenvalues --- 0.02286 0.02309 0.02333 0.02399 0.02494 Eigenvalues --- 0.02526 0.02720 0.03679 0.03953 0.04631 Eigenvalues --- 0.05001 0.05292 0.05508 0.05610 0.05670 Eigenvalues --- 0.05736 0.06015 0.06700 0.06826 0.07084 Eigenvalues --- 0.08224 0.08377 0.08627 0.09333 0.12471 Eigenvalues --- 0.14429 0.15082 0.15655 0.15944 0.15967 Eigenvalues --- 0.15996 0.16002 0.16004 0.16008 0.16019 Eigenvalues --- 0.16048 0.16106 0.16220 0.16519 0.17425 Eigenvalues --- 0.18299 0.19448 0.21562 0.21988 0.22227 Eigenvalues --- 0.22859 0.22978 0.23302 0.23956 0.24166 Eigenvalues --- 0.24581 0.24827 0.24958 0.25044 0.25274 Eigenvalues --- 0.25866 0.26142 0.26401 0.27422 0.27472 Eigenvalues --- 0.28872 0.29544 0.30112 0.31874 0.32091 Eigenvalues --- 0.32812 0.33497 0.34178 0.34518 0.34568 Eigenvalues --- 0.34645 0.34671 0.35041 0.35107 0.35397 Eigenvalues --- 0.35488 0.35542 0.35607 0.35653 0.35725 Eigenvalues --- 0.35759 0.35935 0.36046 0.36083 0.36916 Eigenvalues --- 0.37934 0.40611 0.42293 0.42594 0.43128 Eigenvalues --- 0.43591 0.43942 0.44229 0.45862 0.46114 Eigenvalues --- 0.46764 0.46986 0.47603 0.47722 0.47837 Eigenvalues --- 0.48572 0.49870 0.50205 0.51028 0.52448 Eigenvalues --- 0.52821 0.53891 0.55898 0.56430 0.61195 Eigenvalues --- 0.64702 0.67859 1.29568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-6.50541655D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.99126 0.00874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 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-0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 -0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000008 0.000004 NO Predicted change in Energy=-7.220441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701300 2.596193 2 9 0 -3.549690 -0.999827 1.766524 3 9 0 -6.991858 -0.956873 -1.398988 4 8 0 -0.814833 0.236499 -1.265641 5 7 0 -2.119198 2.019124 0.700698 6 7 0 1.555775 -1.052690 0.249860 7 7 0 -1.848945 2.725770 -0.421567 8 7 0 -3.658782 3.572139 0.623535 9 7 0 8.633162 0.990280 -1.670489 10 6 0 -1.514150 -0.222362 -0.134585 11 6 0 -0.878713 -1.580850 0.288811 12 6 0 -1.367189 0.817515 1.004032 13 6 0 -2.998762 -0.433020 -0.467694 14 6 0 -0.818939 -2.561842 -0.886577 15 6 0 0.489500 -1.408394 0.897811 16 6 0 -3.943044 -0.806094 0.487335 17 6 0 -3.470912 -0.247485 -1.767021 18 6 0 2.659025 -0.984264 1.074835 19 6 0 -5.286138 -0.988413 0.208154 20 6 0 -4.810069 -0.419793 -2.100280 21 6 0 -3.203798 2.529746 1.300542 22 6 0 2.417580 -1.300363 2.383234 23 6 0 -5.695396 -0.787353 -1.100658 24 6 0 3.954077 -0.573987 0.498433 25 6 0 -2.799286 3.644589 -0.421943 26 6 0 5.152259 -0.726539 1.207359 27 6 0 3.990516 -0.017068 -0.785817 28 6 0 6.357690 -0.323849 0.655594 29 6 0 5.190551 0.387123 -1.349151 30 6 0 6.379757 0.236104 -0.627254 31 6 0 7.625958 0.652912 -1.204328 32 1 0 -1.530204 -1.997644 1.061663 33 1 0 -0.313038 1.081607 1.107529 34 1 0 -1.735207 0.429367 1.952617 35 1 0 -0.160312 -2.178843 -1.666836 36 1 0 -1.815090 -2.714631 -1.308516 37 1 0 -0.436380 -3.527060 -0.546719 38 1 0 -1.012714 1.183306 -1.366089 39 1 0 -2.758105 0.033339 -2.532450 40 1 0 -5.983041 -1.274879 0.985289 41 1 0 -5.163972 -0.273331 -3.113413 42 1 0 -3.613147 2.120620 2.212765 43 1 0 3.102492 -1.307181 3.218100 44 1 0 -2.866916 4.390564 -1.200553 45 1 0 5.152766 -1.174130 2.194923 46 1 0 3.064235 0.097044 -1.336152 47 1 0 7.280693 -0.446755 1.210513 48 1 0 5.210215 0.819985 -2.342853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599885 4.266376 6.292659 0.000000 5 N 5.073711 3.506616 6.083425 2.957297 0.000000 6 N 2.560114 5.326241 8.705740 3.094921 4.810897 7 N 5.960621 4.643312 6.400529 2.824591 1.353463 8 N 7.159208 4.713936 5.975947 4.773209 2.188179 9 N 9.348040 12.813878 15.748218 9.486659 11.058675 10 C 3.851055 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372484 2.392313 3.829918 12 C 3.663040 2.940653 6.368663 2.407091 1.449619 13 C 5.014790 2.369919 4.133587 2.419612 2.855133 14 C 3.920881 4.115317 6.398705 2.823901 5.019499 15 C 1.745048 4.151704 7.838998 3.014546 4.311850 16 C 5.234232 1.352251 3.588345 3.734385 3.369539 17 C 6.251297 3.613608 3.610504 2.745975 3.613071 18 C 2.534346 6.247144 9.962936 4.363001 5.656123 19 C 6.542564 2.333216 2.343797 4.864673 4.395155 20 C 7.400013 4.108183 2.353820 4.133915 4.586347 21 C 5.942840 3.576963 5.813207 4.189443 1.340487 22 C 1.715562 6.006577 10.146956 5.111236 5.867902 23 C 7.497677 3.587469 1.341101 4.989528 4.889825 24 C 3.981617 7.622067 11.115768 5.148917 6.606800 25 C 7.097804 5.188747 6.301249 4.032983 2.089253 26 C 4.705642 8.724177 12.422789 6.530648 7.789060 27 C 4.968938 8.020908 11.039554 4.835898 6.609418 28 C 6.079628 9.992362 13.521556 7.446491 8.794839 29 C 6.287200 9.382050 12.256422 6.007853 7.765162 30 C 6.759447 10.288422 13.446891 7.222857 8.784922 31 C 8.190485 11.681293 14.707476 8.451279 10.023159 32 H 2.775283 2.360253 6.080105 3.304466 4.075738 33 H 3.334506 3.904171 7.419209 2.568645 2.075251 34 H 3.346021 2.317234 6.386494 3.352830 2.059631 35 H 4.387971 4.966480 6.945140 2.534410 5.202440 36 H 4.787593 3.924953 5.467799 3.116331 5.151491 37 H 3.827562 4.629330 7.092708 3.850253 5.928582 38 H 5.212909 4.584275 6.350717 0.972466 2.488876 39 H 6.458435 4.491683 4.493319 2.328602 3.847700 40 H 6.948978 2.570443 2.608375 5.836208 5.085345 41 H 8.352831 5.191097 2.597624 4.752810 5.391980 42 H 5.822912 3.152831 5.825068 4.845594 2.128035 43 H 2.452447 6.815649 11.105680 6.150798 6.683388 44 H 8.043859 6.190803 6.756450 4.633739 3.130106 45 H 4.439304 8.714738 12.667095 7.041138 8.081525 46 H 4.898188 7.387403 10.111365 3.882214 5.891615 47 H 6.780266 10.858740 14.518107 8.493275 9.731312 48 H 7.108248 9.845538 12.366838 6.148337 8.026296 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.979991 2.254793 0.000000 9 N 7.612547 10.697957 12.767945 0.000000 10 C 3.203387 2.980928 4.424074 10.334285 0.000000 11 C 2.491426 4.471349 5.864650 10.046161 1.558375 12 C 3.551079 2.430197 3.603350 10.353257 1.548997 13 C 4.652170 3.361869 4.203297 11.780245 1.536037 14 C 3.034517 5.407031 6.926100 10.127897 2.553815 15 C 1.297424 4.929543 6.487618 8.869557 2.546985 16 C 5.509466 4.205403 4.389564 12.885811 2.574306 17 C 5.475742 3.644348 4.509942 12.167580 2.548410 18 C 1.379284 6.027052 7.802510 6.864834 4.411188 19 C 6.842342 5.099607 4.859985 14.184196 3.864219 20 C 6.815255 4.634749 4.967912 13.523812 3.842657 21 C 6.049076 2.199935 1.323606 12.300838 3.533922 22 C 2.314160 6.502299 7.984985 7.766156 4.791660 23 C 7.380636 5.253417 5.111341 14.449646 4.328432 24 C 2.458210 6.738683 8.669580 5.389341 5.515964 25 C 6.440676 1.321884 1.355362 11.802758 4.085029 26 C 3.736024 7.974252 9.821096 4.831787 6.818799 27 C 2.841320 6.461822 8.566238 4.832345 5.546855 28 C 4.873830 8.820959 10.747533 3.509327 7.912052 29 C 4.223919 7.475572 9.609709 3.509791 6.841028 30 C 5.069628 8.599551 10.652036 2.595179 7.922543 31 C 6.470770 9.730531 11.798658 1.159993 9.244027 32 H 3.327947 4.961069 5.978736 10.940126 2.140769 33 H 2.963660 2.720371 4.198929 9.368043 2.164683 34 H 3.990794 3.305019 3.917093 10.997482 2.197734 35 H 2.808363 5.334548 7.110477 9.347114 2.829927 36 H 4.068577 5.512330 6.830482 11.091590 2.771296 37 H 3.275016 6.411620 7.883653 10.194401 3.500352 38 H 3.769365 1.992635 4.082499 9.652609 1.934927 39 H 5.246930 3.539998 4.826444 11.463843 2.713404 40 H 7.577861 5.922431 5.387636 15.027225 4.725769 41 H 7.554735 5.218242 5.569381 13.929812 4.711392 42 H 6.375002 3.227743 2.152822 12.896876 3.924972 43 H 3.356717 7.350415 8.732374 7.730779 5.807815 44 H 7.161907 2.101101 2.150388 12.001441 4.923957 45 H 4.091010 8.430848 10.131126 5.633759 7.126026 46 H 2.472402 5.646769 7.817647 5.650009 4.744196 47 H 5.836497 9.801984 11.669112 3.492051 8.899939 48 H 4.856336 7.560098 9.748483 3.492512 7.154021 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166983 3.088384 1.393891 3.838010 4.492072 17 C 3.567044 3.638490 1.394848 3.628277 4.912627 18 C 3.672784 4.411555 5.890146 4.293264 2.217670 19 C 4.447794 4.387819 2.448942 4.861068 5.831810 20 C 4.744615 4.798032 2.438513 4.689410 6.168575 21 C 4.829764 2.528396 3.456397 6.032852 5.414019 22 C 3.915461 4.551053 6.181977 4.770540 2.436318 23 C 5.075499 5.073332 2.792495 5.193695 6.529358 24 C 4.941010 5.523384 7.021057 5.352709 3.585949 25 C 5.612396 3.475148 4.082742 6.531266 6.171751 26 C 6.160049 6.702883 8.326530 6.588483 4.722506 27 C 5.225862 5.710086 7.008868 5.442139 4.126439 28 C 7.353919 7.816513 9.424272 7.674041 5.972484 29 C 6.587245 6.980448 8.277346 6.710017 5.511134 30 C 7.538295 7.938155 9.403713 7.727676 6.302803 31 C 8.919002 9.261783 10.705445 9.041675 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184150 2.624529 34 H 2.746417 1.088996 2.863248 4.224678 3.072346 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424237 2.713671 3.780690 3.754838 39 H 3.754629 3.880243 2.130405 3.633762 4.938849 40 H 5.160703 5.067994 3.424296 5.641640 6.474509 41 H 5.625672 5.706037 3.422494 5.392161 7.024247 42 H 4.987946 2.864166 3.752786 6.272078 5.569090 43 H 4.950316 5.421667 7.181541 5.813791 3.495956 44 H 6.467530 4.458257 4.880721 7.254567 7.021153 45 H 6.338567 6.920598 8.607334 6.861680 4.845970 46 H 4.582868 5.062909 6.147774 4.727667 3.726418 47 H 8.289247 8.742246 10.415554 8.629914 6.866064 48 H 7.054410 7.379964 8.513140 7.064572 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796699 0.000000 19 C 1.383865 2.783043 7.992294 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512210 4.146602 6.838999 4.231653 4.779694 22 C 6.655545 7.280626 1.367524 8.010965 8.550802 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900539 7.769771 1.475712 9.254057 9.142611 25 C 4.684394 4.172356 7.311619 5.295862 4.835211 26 C 9.124106 9.134304 2.510020 10.489381 10.501550 27 C 8.073714 7.529194 2.484021 9.380181 8.907317 28 C 10.313390 10.123059 3.780481 11.671357 11.503169 29 C 9.392497 8.694727 3.763646 10.680744 10.061198 30 C 10.434976 9.928173 4.269691 11.759696 11.305407 31 C 11.782709 11.147550 5.704853 13.092412 12.514320 32 H 2.751626 3.851085 4.310075 3.981716 4.821309 33 H 4.138236 4.472325 3.619675 5.461279 5.724293 34 H 2.923689 4.160109 4.698737 4.202661 5.157696 35 H 4.564423 3.834091 4.110041 5.586304 4.990228 36 H 3.375764 3.006457 5.356514 4.162726 3.855265 37 H 4.557369 4.631752 4.321664 5.525822 5.585500 38 H 3.997465 2.872394 4.913058 5.045468 4.186749 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413443 4.633233 7.090510 4.059981 5.146715 43 H 7.572829 8.317694 2.212357 8.917987 9.575033 44 H 5.568866 4.711390 8.037549 6.063867 5.265443 45 H 9.262023 9.535382 2.740327 10.627909 10.875472 46 H 7.296761 6.558391 2.673253 8.561064 7.928157 47 H 11.252750 11.158066 4.654798 12.618373 12.535893 48 H 9.717831 8.765446 4.630818 10.952230 10.099603 21 22 23 24 25 21 C 0.000000 22 C 6.887804 0.000000 23 C 4.793430 8.844267 0.000000 24 C 7.842940 2.537896 9.783401 0.000000 25 C 2.091282 7.716039 5.337623 8.015696 0.000000 26 C 8.968599 3.031571 11.090638 1.400532 9.218918 27 C 7.911846 3.763490 9.721592 1.400280 7.722794 28 C 9.999051 4.411665 12.189182 2.421699 10.037918 29 C 9.059625 4.946481 10.951939 2.422017 8.678035 30 C 10.041002 5.207938 12.127691 2.794163 9.793608 31 C 11.272998 6.619145 13.399387 4.229348 10.874188 32 H 4.832726 4.221108 4.846572 5.693976 5.970465 33 H 3.238959 3.841546 6.110554 4.617386 3.884532 34 H 2.644533 4.519186 5.146455 5.957291 4.136237 35 H 6.343418 4.880607 5.735325 4.918552 6.513548 36 H 6.019899 5.791777 4.337554 6.413323 6.495716 37 H 6.910562 4.657027 5.955676 5.393431 7.551916 38 H 3.704682 5.656232 5.087382 5.588697 3.184519 39 H 4.595924 7.261573 3.369160 7.389756 4.182949 40 H 4.722155 8.516181 2.161388 9.973695 6.026423 41 H 5.584131 9.420609 2.144251 9.811964 5.309035 42 H 1.080325 6.935550 4.875535 8.213569 3.150641 43 H 7.626817 1.079885 9.814516 2.942679 8.520618 44 H 3.135540 8.553133 5.900941 8.605769 1.080410 45 H 9.184268 2.744565 11.344297 2.162200 9.659357 46 H 7.222079 4.025511 8.807312 2.146579 6.913879 47 H 10.899184 5.074819 13.184703 3.404353 11.000454 48 H 9.327016 5.884775 11.093193 3.404988 8.707490 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149326 8.073745 7.527794 8.391040 33 H 5.757502 4.828294 6.832142 6.066883 6.965476 34 H 7.023441 6.362565 8.230710 7.672651 8.517378 35 H 6.212374 4.762231 7.163731 5.942797 7.048774 36 H 7.669817 6.423015 8.738874 7.661693 8.736503 37 H 6.492503 5.654610 7.606938 6.901237 7.786374 38 H 6.948168 5.177831 7.789839 6.254174 7.489440 39 H 8.782793 6.971166 9.663796 8.044035 9.336564 40 H 11.151004 10.207387 12.381713 11.535207 12.558748 41 H 11.193708 9.449234 12.122569 10.524494 11.819399 42 H 9.270895 8.448485 10.383536 9.653878 10.558184 43 H 2.929466 4.299340 4.257898 5.300041 5.282892 44 H 9.812745 8.162329 10.524464 8.998467 10.153284 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279862 3.311401 0.000000 34 H 9.881684 2.593494 1.778245 0.000000 35 H 8.298118 3.058454 4.283802 4.731120 0.000000 36 H 10.024200 2.492585 4.743928 4.530574 1.775881 37 H 9.105268 2.474359 4.898117 4.856639 1.774419 38 H 8.656451 4.034875 2.572679 3.479114 3.481535 39 H 10.486971 4.307004 4.508510 4.617249 3.520166 40 H 13.918177 4.511760 6.141409 4.678063 6.461818 41 H 12.964754 5.797309 6.571436 6.157506 5.546186 42 H 11.838419 4.756447 3.632054 2.540604 6.742311 43 H 6.622807 5.156436 4.671901 5.293428 5.938711 44 H 11.138692 6.907505 4.774802 5.187903 7.120410 45 H 4.583630 6.828217 6.012137 7.076305 6.644655 46 H 4.597356 5.589821 4.283329 5.827614 3.960646 47 H 2.675805 8.947587 7.746693 9.088716 8.163812 48 H 2.675811 8.059963 6.517661 8.175728 6.188096 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815711 0.000000 39 H 3.152560 4.691479 2.393577 0.000000 40 H 4.970537 6.179386 6.022939 4.948347 0.000000 41 H 4.520245 6.286875 4.733696 2.493945 4.298062 42 H 6.245965 7.042931 4.522057 5.254037 4.318855 43 H 6.830358 5.623641 6.644715 8.319401 9.355929 44 H 7.183439 8.308055 3.708365 4.557543 6.825349 45 H 7.949733 6.655182 7.500098 9.294511 11.201766 46 H 5.631527 5.100161 4.219286 5.944311 9.440575 47 H 9.706804 8.492901 8.836096 10.724633 13.291469 48 H 7.932104 7.348940 6.309589 8.009300 11.863977 41 42 43 44 45 41 H 0.000000 42 H 6.041873 0.000000 43 H 10.463811 7.606597 0.000000 44 H 5.539622 4.166563 9.360696 0.000000 45 H 11.637223 9.364664 2.295260 10.334911 0.000000 46 H 8.426104 7.827969 4.765976 7.323336 4.294920 47 H 13.175588 11.237067 4.714669 11.497255 2.454834 48 H 10.460060 10.014840 6.315974 8.904714 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9286494456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8865325807 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2801 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000549 -0.000003414 -0.000002303 2 9 0.000000372 -0.000002275 -0.000000420 3 9 -0.000000387 0.000001972 0.000000437 4 8 -0.000000261 0.000001654 0.000000575 5 7 0.000000214 -0.000000877 0.000003270 6 7 0.000000059 -0.000000270 -0.000001643 7 7 0.000000036 0.000000613 0.000004276 8 7 0.000000068 -0.000000800 0.000005604 9 7 -0.000000286 0.000001957 -0.000000610 10 6 -0.000000084 0.000000157 0.000000249 11 6 0.000000020 -0.000000418 -0.000001780 12 6 0.000000228 -0.000001277 0.000001549 13 6 -0.000000120 0.000000662 0.000000175 14 6 -0.000000281 0.000001176 -0.000003068 15 6 0.000000126 -0.000001392 -0.000001821 16 6 0.000000135 -0.000000569 -0.000000026 17 6 -0.000000351 0.000002399 0.000000658 18 6 0.000000247 -0.000001616 -0.000001794 19 6 0.000000040 -0.000000171 0.000000072 20 6 -0.000000504 0.000002879 0.000000660 21 6 0.000000441 -0.000001765 0.000004101 22 6 0.000000539 -0.000003196 -0.000002139 23 6 -0.000000250 0.000001617 0.000000388 24 6 0.000000129 -0.000000803 -0.000001505 25 6 0.000000133 0.000000632 0.000005615 26 6 0.000000271 -0.000001756 -0.000001999 27 6 -0.000000177 0.000000912 -0.000000860 28 6 0.000000157 -0.000001033 -0.000001828 29 6 -0.000000213 0.000001600 -0.000000547 30 6 -0.000000056 0.000000630 -0.000001089 31 6 -0.000000446 0.000001258 -0.000000669 32 1 0.000000224 -0.000001379 -0.000002180 33 1 0.000000288 -0.000001492 0.000001617 34 1 0.000000475 -0.000002541 0.000001055 35 1 -0.000000437 0.000002159 -0.000002718 36 1 -0.000000358 0.000001750 -0.000003029 37 1 -0.000000217 0.000000694 -0.000004424 38 1 -0.000000248 0.000001827 0.000001888 39 1 -0.000000571 0.000003372 0.000000805 40 1 0.000000197 -0.000001167 -0.000000179 41 1 -0.000000723 0.000004212 0.000000933 42 1 0.000000546 -0.000002860 0.000003700 43 1 0.000000713 -0.000004350 -0.000002330 44 1 -0.000000147 0.000001654 0.000006554 45 1 0.000000473 -0.000003077 -0.000002622 46 1 -0.000000297 0.000001640 -0.000000464 47 1 0.000000263 -0.000001833 -0.000002137 48 1 -0.000000525 0.000002901 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000063 Search for a local minimum. Step number 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 100 138 139 141 DE= -3.18D-12 DEPred=-7.22D-12 R= 4.41D-01 Trust test= 4.41D-01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00296 0.00340 0.00423 0.00462 0.00607 Eigenvalues --- 0.00788 0.01013 0.01185 0.01531 0.01590 Eigenvalues --- 0.01728 0.01860 0.01990 0.02101 0.02109 Eigenvalues --- 0.02151 0.02165 0.02198 0.02200 0.02212 Eigenvalues --- 0.02220 0.02244 0.02254 0.02266 0.02274 Eigenvalues --- 0.02282 0.02298 0.02318 0.02402 0.02501 Eigenvalues --- 0.02521 0.02706 0.03604 0.03949 0.04436 Eigenvalues --- 0.04977 0.05254 0.05490 0.05598 0.05611 Eigenvalues --- 0.05722 0.05902 0.06714 0.06827 0.07076 Eigenvalues --- 0.08039 0.08349 0.08600 0.09335 0.12450 Eigenvalues --- 0.14433 0.15102 0.15668 0.15925 0.15958 Eigenvalues --- 0.15994 0.15999 0.16003 0.16008 0.16017 Eigenvalues --- 0.16048 0.16092 0.16207 0.16504 0.17270 Eigenvalues --- 0.18328 0.19235 0.21349 0.21981 0.22062 Eigenvalues --- 0.22862 0.22914 0.23249 0.23921 0.24156 Eigenvalues --- 0.24501 0.24795 0.24924 0.25026 0.25249 Eigenvalues --- 0.25859 0.26108 0.26417 0.27296 0.27435 Eigenvalues --- 0.28936 0.29566 0.30050 0.31875 0.32102 Eigenvalues --- 0.32810 0.33475 0.34216 0.34519 0.34568 Eigenvalues --- 0.34646 0.34666 0.35034 0.35099 0.35405 Eigenvalues --- 0.35489 0.35542 0.35605 0.35654 0.35726 Eigenvalues --- 0.35755 0.35983 0.36046 0.36078 0.36953 Eigenvalues --- 0.38183 0.40560 0.42262 0.42593 0.43133 Eigenvalues --- 0.43608 0.43960 0.44373 0.45916 0.46171 Eigenvalues --- 0.46763 0.46985 0.47604 0.47722 0.47840 Eigenvalues --- 0.48580 0.49845 0.50247 0.51133 0.52476 Eigenvalues --- 0.52807 0.53834 0.55889 0.56404 0.61217 Eigenvalues --- 0.64721 0.68481 1.29467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-8.84500438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96015559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 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A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 0.00000 0.00001 0.00001 3.13896 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84315 0.00000 0.00000 0.00002 0.00002 -2.84313 D6 -0.75740 0.00000 0.00000 0.00002 0.00002 -0.75738 D7 1.35579 -0.00000 0.00000 0.00002 0.00002 1.35581 D8 3.03744 0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 -0.00000 0.00000 -0.00003 -0.00003 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3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.322317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763183 -1.701263 2.596213 2 9 0 -3.549704 -0.999876 1.766509 3 9 0 -6.991844 -0.956862 -1.399033 4 8 0 -0.814821 0.236509 -1.265608 5 7 0 -2.119210 2.019120 0.700722 6 7 0 1.555777 -1.052698 0.249867 7 7 0 -1.848907 2.725790 -0.421515 8 7 0 -3.658805 3.572121 0.623513 9 7 0 8.633152 0.990259 -1.670536 10 6 0 -1.514150 -0.222363 -0.134564 11 6 0 -0.878712 -1.580851 0.288831 12 6 0 -1.367209 0.817507 1.004064 13 6 0 -2.998757 -0.433022 -0.467691 14 6 0 -0.818940 -2.561842 -0.886557 15 6 0 0.489503 -1.408391 0.897825 16 6 0 -3.943047 -0.806117 0.487321 17 6 0 -3.470896 -0.247462 -1.767019 18 6 0 2.659028 -0.984256 1.074838 19 6 0 -5.286138 -0.988433 0.208124 20 6 0 -4.810050 -0.419764 -2.100294 21 6 0 -3.203846 2.529718 1.300522 22 6 0 2.417586 -1.300329 2.383244 23 6 0 -5.695385 -0.787346 -1.100688 24 6 0 3.954078 -0.573987 0.498426 25 6 0 -2.799256 3.644601 -0.421920 26 6 0 5.152262 -0.726517 1.207354 27 6 0 3.990514 -0.017097 -0.785836 28 6 0 6.357691 -0.323833 0.655580 29 6 0 5.190546 0.387088 -1.349181 30 6 0 6.379754 0.236092 -0.627281 31 6 0 7.625951 0.652896 -1.204364 32 1 0 -1.530200 -1.997644 1.061685 33 1 0 -0.313061 1.081598 1.107585 34 1 0 -1.735248 0.429352 1.952638 35 1 0 -0.160316 -2.178843 -1.666818 36 1 0 -1.815093 -2.714632 -1.308493 37 1 0 -0.436380 -3.527059 -0.546700 38 1 0 -1.012688 1.183321 -1.366043 39 1 0 -2.758083 0.033379 -2.532437 40 1 0 -5.983048 -1.274916 0.985247 41 1 0 -5.163944 -0.273282 -3.113427 42 1 0 -3.613236 2.120569 2.212716 43 1 0 3.102499 -1.307131 3.218109 44 1 0 -2.866854 4.390592 -1.200518 45 1 0 5.152772 -1.174086 2.194929 46 1 0 3.064232 0.096999 -1.336173 47 1 0 7.280695 -0.446722 1.210501 48 1 0 5.210207 0.819927 -2.342892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755373 4.676626 0.000000 4 O 4.599860 4.266376 6.292659 0.000000 5 N 5.073689 3.506644 6.083421 2.957293 0.000000 6 N 2.560114 5.326250 8.705739 3.094908 4.810911 7 N 5.960579 4.643355 6.400568 2.824596 1.353463 8 N 7.159197 4.713968 5.975912 4.773188 2.188179 9 N 9.348040 12.813895 15.748190 9.486638 11.058693 10 C 3.851043 2.891727 5.669524 1.406728 2.467396 11 C 2.834489 3.107292 6.372490 2.392312 3.829918 12 C 3.663020 2.940661 6.368656 2.407093 1.449618 13 C 5.014792 2.369919 4.133588 2.419612 2.855135 14 C 3.920892 4.115285 6.398698 2.823910 5.019499 15 C 1.745049 4.151710 7.839005 3.014532 4.311852 16 C 5.234244 1.352251 3.588345 3.734384 3.369553 17 C 6.251300 3.613608 3.610504 2.745974 3.613059 18 C 2.534346 6.247160 9.962938 4.362978 5.656128 19 C 6.542582 2.333216 2.343797 4.864673 4.395163 20 C 7.400023 4.108183 2.353820 4.133914 4.586335 21 C 5.942839 3.576981 5.813155 4.189423 1.340487 22 C 1.715562 6.006595 10.146968 5.111207 5.867890 23 C 7.497694 3.587469 1.341101 4.989527 4.889822 24 C 3.981617 7.622084 11.115762 5.148895 6.606811 25 C 7.097772 5.188792 6.301270 4.032974 2.089253 26 C 4.705643 8.724196 12.422787 6.530623 7.789063 27 C 4.968937 8.020923 11.039536 4.835880 6.609444 28 C 6.079629 9.992381 13.521547 7.446467 8.794845 29 C 6.287200 9.382066 12.256399 6.007836 7.765189 30 C 6.759447 10.288439 13.446872 7.222836 8.784939 31 C 8.190485 11.681310 14.707452 8.451258 10.023177 32 H 2.775288 2.360236 6.080124 3.304467 4.075736 33 H 3.334461 3.904173 7.419204 2.568654 2.075249 34 H 3.346022 2.317237 6.386477 3.352832 2.059632 35 H 4.387980 4.966453 6.945122 2.534418 5.202442 36 H 4.787604 3.924908 5.467788 3.116347 5.151489 37 H 3.827583 4.629296 7.092707 3.850259 5.928582 38 H 5.212870 4.584287 6.350731 0.972466 2.488870 39 H 6.458432 4.491683 4.493319 2.328601 3.847680 40 H 6.949000 2.570443 2.608375 5.836208 5.085359 41 H 8.352841 5.191097 2.597624 4.752809 5.391961 42 H 5.822930 3.152826 5.824972 4.845569 2.128035 43 H 2.452447 6.815670 11.105694 6.150767 6.683369 44 H 8.043820 6.190854 6.756495 4.633733 3.130107 45 H 4.439306 8.714757 12.667101 7.041112 8.081518 46 H 4.898186 7.387416 10.111342 3.882202 5.891651 47 H 6.780268 10.858760 14.518101 8.493250 9.731313 48 H 7.108248 9.845552 12.366807 6.148323 8.026331 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.980002 2.254792 0.000000 9 N 7.612546 10.697929 12.767963 0.000000 10 C 3.203388 2.980941 4.424062 10.334283 0.000000 11 C 2.491426 4.471356 5.864643 10.046158 1.558376 12 C 3.551103 2.430196 3.603349 10.353287 1.548998 13 C 4.652169 3.361902 4.203279 11.780233 1.536037 14 C 3.034511 5.407046 6.926084 10.127887 2.553815 15 C 1.297424 4.929531 6.487619 8.869555 2.546982 16 C 5.509470 4.205446 4.389568 12.885810 2.574306 17 C 5.475735 3.644373 4.509896 12.167549 2.548410 18 C 1.379284 6.027022 7.802517 6.864834 4.411185 19 C 6.842344 5.099652 4.859980 14.184189 3.864219 20 C 6.815248 4.634779 4.967860 13.523777 3.842657 21 C 6.049098 2.199935 1.323606 12.300879 3.533906 22 C 2.314159 6.502251 7.984982 7.766157 4.791650 23 C 7.380634 5.253455 5.111309 14.449622 4.328433 24 C 2.458210 6.738654 8.669593 5.389341 5.515962 25 C 6.440670 1.321884 1.355363 11.802734 4.085031 26 C 3.736025 7.974209 9.821103 4.831787 6.818795 27 C 2.841319 6.461811 8.566261 4.832344 5.546856 28 C 4.873830 8.820918 10.747543 3.509327 7.912048 29 C 4.223917 7.475560 9.609733 3.509789 6.841028 30 C 5.069627 8.599523 10.652053 2.595179 7.922542 31 C 6.470769 9.730503 11.798675 1.159993 9.244025 32 H 3.327947 4.961078 5.978732 10.940125 2.140770 33 H 2.963690 2.720357 4.198932 9.368086 2.164685 34 H 3.990833 3.305019 3.917096 10.997533 2.197733 35 H 2.808355 5.334561 7.110459 9.347101 2.829927 36 H 4.068571 5.512355 6.830459 11.091578 2.771296 37 H 3.275008 6.411633 7.883640 10.194390 3.500352 38 H 3.769344 1.992639 4.082479 9.652576 1.934929 39 H 5.246920 3.540009 4.826387 11.463801 2.713405 40 H 7.577866 5.922478 5.387645 15.027225 4.725769 41 H 7.554726 5.218265 5.569316 13.929764 4.711392 42 H 6.375037 3.227743 2.152823 12.896948 3.924947 43 H 3.356717 7.350356 8.732368 7.730781 5.807804 44 H 7.161892 2.101101 2.150388 12.001388 4.923964 45 H 4.091012 8.430796 10.131126 5.633760 7.126020 46 H 2.472399 5.646776 7.817676 5.650008 4.744200 47 H 5.836498 9.801935 11.669117 3.492052 8.899934 48 H 4.856334 7.560099 9.748513 3.492510 7.154024 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526743 2.528208 0.000000 14 C 1.532140 3.910888 3.075536 0.000000 15 C 1.507525 2.900568 3.870910 2.495294 0.000000 16 C 3.166980 3.088385 1.393891 3.837988 4.492077 17 C 3.567052 3.638482 1.394848 3.628283 4.912628 18 C 3.672783 4.411570 5.890144 4.293264 2.217670 19 C 4.447794 4.387817 2.448942 4.861049 5.831817 20 C 4.744624 4.798023 2.438513 4.689414 6.168579 21 C 4.829756 2.528396 3.456366 6.032833 5.414028 22 C 3.915461 4.551048 6.181976 4.770546 2.436318 23 C 5.075505 5.073326 2.792495 5.193688 6.529364 24 C 4.941009 5.523407 7.021052 5.352705 3.585949 25 C 5.612397 3.475147 4.082757 6.531269 6.171742 26 C 6.160050 6.702898 8.326526 6.588485 4.722508 27 C 5.225858 5.710123 7.008860 5.442125 4.126438 28 C 7.353919 7.816533 9.424266 7.674041 5.972485 29 C 6.587242 6.980485 8.277336 6.710002 5.511132 30 C 7.538293 7.938184 9.403704 7.727668 6.302803 31 C 8.918999 9.261813 10.705435 9.041666 7.719908 32 H 1.093369 2.820455 2.635089 2.149385 2.110278 33 H 2.842349 1.091645 3.462446 4.184157 2.624529 34 H 2.746420 1.088995 2.863239 4.224676 3.072369 35 H 2.167545 4.191457 3.541546 1.090542 2.755587 36 H 2.171109 4.245530 2.704395 1.092563 3.447502 37 H 2.163677 4.706014 4.018095 1.092474 2.726293 38 H 3.224469 2.424234 2.713683 3.780699 3.754817 39 H 3.754640 3.880235 2.130406 3.633781 4.938848 40 H 5.160701 5.067993 3.424296 5.641616 6.474518 41 H 5.625683 5.706027 3.422494 5.392172 7.024250 42 H 4.987931 2.864166 3.752731 6.272045 5.569108 43 H 4.950316 5.421658 7.181540 5.813800 3.495957 44 H 6.467534 4.458256 4.880747 7.254575 7.021139 45 H 6.338570 6.920604 8.607332 6.861689 4.845973 46 H 4.582862 5.062954 6.147765 4.727643 3.726415 47 H 8.289248 8.742261 10.415548 8.629917 6.866065 48 H 7.054405 7.380008 8.513128 7.064552 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630559 6.796689 0.000000 19 C 1.383865 2.783044 7.992301 0.000000 20 C 2.756213 1.390717 8.135554 2.424631 0.000000 21 C 3.512195 4.146547 6.839023 4.231626 4.779632 22 C 6.655556 7.280620 1.367524 8.010979 8.550802 23 C 2.364912 2.384077 8.635271 1.385968 1.384972 24 C 7.900544 7.769756 1.475712 9.254060 9.142596 25 C 4.684429 4.172354 7.311598 5.295898 4.835214 26 C 9.124113 9.134290 2.510021 10.489388 10.501537 27 C 8.073715 7.529171 2.484021 9.380177 8.907292 28 C 10.313395 10.123040 3.780482 11.671360 11.503151 29 C 9.392497 8.694700 3.763646 10.680738 10.061168 30 C 10.434978 9.928148 4.269691 11.759693 11.305380 31 C 11.782709 11.147521 5.704853 13.092407 12.514288 32 H 2.751629 3.851104 4.310077 3.981726 4.821330 33 H 4.138236 4.472323 3.619687 5.461277 5.724289 34 H 2.923682 4.160096 4.698775 4.202649 5.157680 35 H 4.564400 3.834086 4.110039 5.586281 4.990219 36 H 3.375732 3.006469 5.356513 4.162697 3.855273 37 H 4.557350 4.631763 4.321665 5.525806 5.585510 38 H 3.997478 2.872404 4.913022 5.045482 4.186760 39 H 3.350796 1.082976 6.587344 3.865984 2.145380 40 H 2.151582 3.865429 8.647426 1.082440 3.409952 41 H 3.839256 2.163306 8.902019 3.399864 1.083115 42 H 3.413393 4.633154 7.090557 4.059911 5.146621 43 H 7.572842 8.317687 2.212357 8.918004 9.575033 44 H 5.568912 4.711405 8.037512 6.063919 5.265466 45 H 9.262033 9.535372 2.740328 10.627921 10.875466 46 H 7.296760 6.558367 2.673252 8.561056 7.928129 47 H 11.252757 11.158048 4.654798 12.618379 12.535876 48 H 9.717828 8.765415 4.630817 10.952219 10.099566 21 22 23 24 25 21 C 0.000000 22 C 6.887818 0.000000 23 C 4.793380 8.844276 0.000000 24 C 7.842972 2.537897 9.783396 0.000000 25 C 2.091283 7.716004 5.337644 8.015675 0.000000 26 C 8.968628 3.031572 11.090636 1.400532 9.218886 27 C 7.911887 3.763490 9.721577 1.400280 7.722787 28 C 9.999084 4.411666 12.189174 2.421699 10.037886 29 C 9.059669 4.946481 10.951919 2.422017 8.678027 30 C 10.041042 5.207939 12.127676 2.794163 9.793586 31 C 11.273039 6.619145 13.399367 4.229348 10.874165 32 H 4.832716 4.221111 4.846590 5.693977 5.970471 33 H 3.238968 3.841524 6.110551 4.617414 3.884526 34 H 2.644536 4.519208 5.146439 5.957336 4.136239 35 H 6.343400 4.880611 5.735308 4.918545 6.513546 36 H 6.019867 5.791782 4.337543 6.413319 6.495724 37 H 6.910546 4.657040 5.955675 5.393427 7.551918 38 H 3.704663 5.656187 5.087396 5.588662 3.184509 39 H 4.595866 7.261559 3.369160 7.389732 4.182929 40 H 4.722140 8.516201 2.161388 9.973704 6.026467 41 H 5.584061 9.420606 2.144251 9.811944 5.309026 42 H 1.080325 6.935592 4.875444 8.213627 3.150642 43 H 7.626830 1.079885 9.814527 2.942679 8.520574 44 H 3.135541 8.553083 5.900983 8.605729 1.080410 45 H 9.184290 2.744567 11.344301 2.162199 9.659317 46 H 7.222124 4.025511 8.807293 2.146579 6.913887 47 H 10.899215 5.074820 13.184698 3.404353 11.000415 48 H 9.327064 5.884775 11.093166 3.404988 8.707492 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803844 6.149324 8.073747 7.527792 8.391040 33 H 5.757516 4.828347 6.832165 6.066938 6.965516 34 H 7.023481 6.362618 8.230754 7.672706 8.517429 35 H 6.212375 4.762212 7.163729 5.942779 7.048763 36 H 7.669819 6.423000 8.738873 7.661677 8.736494 37 H 6.492509 5.654592 7.606940 6.901219 7.786365 38 H 6.948127 5.177805 7.789798 6.254149 7.489406 39 H 8.782769 6.971135 9.663767 8.043998 9.336529 40 H 11.151018 10.207388 12.381723 11.535207 12.558752 41 H 11.193689 9.449201 12.122543 10.524453 11.819363 42 H 9.270955 8.448547 10.383601 9.653944 10.558252 43 H 2.929467 4.299341 4.257899 5.300042 5.282893 44 H 9.812690 8.162302 10.524407 8.998436 10.153237 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797726 0.000000 33 H 8.279904 3.311384 0.000000 34 H 9.881735 2.593483 1.778245 0.000000 35 H 8.298106 3.058454 4.283821 4.731126 0.000000 36 H 10.024190 2.492584 4.743932 4.530561 1.775881 37 H 9.105258 2.474359 4.898121 4.856639 1.774419 38 H 8.656418 4.034876 2.572677 3.479111 3.481544 39 H 10.486932 4.307025 4.508509 4.617238 3.520173 40 H 13.918179 4.511766 6.141406 4.678053 6.461790 41 H 12.964711 5.797334 6.571431 6.157489 5.546182 42 H 11.838489 4.756426 3.632069 2.540609 6.742283 43 H 6.622808 5.156440 4.671871 5.293447 5.938716 44 H 11.138642 6.907516 4.774793 5.187904 7.120412 45 H 4.583630 6.828222 6.012134 7.076337 6.644662 46 H 4.597356 5.589817 4.283398 5.827670 3.960617 47 H 2.675805 8.947590 7.746708 9.088757 8.163813 48 H 2.675811 8.059959 6.517726 8.175786 6.188071 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980100 4.815717 0.000000 39 H 3.152591 4.691501 2.393584 0.000000 40 H 4.970500 6.179363 6.022954 4.948347 0.000000 41 H 4.520263 6.286892 4.733705 2.493944 4.298062 42 H 6.245910 7.042904 4.522035 5.253962 4.318797 43 H 6.830366 5.623659 6.644664 8.319385 9.355953 44 H 7.183458 8.308062 3.708358 4.557537 6.825410 45 H 7.949742 6.655197 7.500052 9.294492 11.201785 46 H 5.631504 5.100132 4.219272 5.944278 9.440572 47 H 9.706807 8.492908 8.836052 10.724604 13.291482 48 H 7.932082 7.348915 6.309573 8.009259 11.863972 41 42 43 44 45 41 H 0.000000 42 H 6.041772 0.000000 43 H 10.463808 7.606644 0.000000 44 H 5.539636 4.166564 9.360635 0.000000 45 H 11.637213 9.364719 2.295260 10.334849 0.000000 46 H 8.426067 7.828028 4.765976 7.323327 4.294920 47 H 13.175563 11.237132 4.714670 11.497189 2.454834 48 H 10.460011 10.014908 6.315975 8.904694 4.956935 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627178 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291078729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869909637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2445 949. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000490 -0.000003573 -0.000002478 2 9 0.000000331 -0.000002225 -0.000000332 3 9 -0.000000430 0.000001980 0.000000447 4 8 -0.000000097 0.000001644 0.000000667 5 7 -0.000000001 -0.000000808 0.000003099 6 7 0.000000144 -0.000000356 -0.000001582 7 7 0.000000066 0.000000430 0.000003868 8 7 0.000000228 -0.000000796 0.000005849 9 7 -0.000000495 0.000001912 -0.000000422 10 6 -0.000000140 0.000000084 0.000000359 11 6 0.000000030 -0.000000327 -0.000001924 12 6 0.000000372 -0.000001476 0.000001408 13 6 -0.000000073 0.000000760 -0.000000001 14 6 -0.000000259 0.000001130 -0.000003112 15 6 0.000000131 -0.000001084 -0.000001520 16 6 0.000000037 -0.000000635 0.000000209 17 6 -0.000000401 0.000002469 0.000000574 18 6 0.000000166 -0.000001542 -0.000001881 19 6 -0.000000110 -0.000000160 -0.000000098 20 6 -0.000000660 0.000002824 0.000000755 21 6 0.000000488 -0.000001433 0.000004172 22 6 0.000000573 -0.000003247 -0.000002128 23 6 0.000000051 0.000001606 0.000000369 24 6 0.000000171 -0.000000822 -0.000001494 25 6 0.000000035 0.000000325 0.000005784 26 6 0.000000272 -0.000001741 -0.000002083 27 6 -0.000000172 0.000000947 -0.000000910 28 6 -0.000000044 -0.000001169 -0.000001707 29 6 -0.000000332 0.000001569 -0.000000475 30 6 -0.000000150 0.000000714 -0.000001048 31 6 -0.000000009 0.000001309 -0.000001017 32 1 0.000000229 -0.000001409 -0.000002125 33 1 0.000000332 -0.000001471 0.000001595 34 1 0.000000448 -0.000002521 0.000001113 35 1 -0.000000432 0.000002166 -0.000002727 36 1 -0.000000338 0.000001723 -0.000003029 37 1 -0.000000193 0.000000714 -0.000004470 38 1 -0.000000318 0.000001861 0.000001942 39 1 -0.000000602 0.000003362 0.000000789 40 1 0.000000226 -0.000001149 -0.000000167 41 1 -0.000000676 0.000004190 0.000000951 42 1 0.000000587 -0.000002695 0.000003749 43 1 0.000000727 -0.000004374 -0.000002320 44 1 -0.000000217 0.000001622 0.000006536 45 1 0.000000498 -0.000003093 -0.000002589 46 1 -0.000000280 0.000001659 -0.000000473 47 1 0.000000323 -0.000001851 -0.000002096 48 1 -0.000000530 0.000002954 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006536 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000105 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 138 139 142 DE= 5.18D-11 DEPred=-3.32D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00296 0.00398 0.00436 0.00474 0.00628 Eigenvalues --- 0.00792 0.01013 0.01186 0.01539 0.01611 Eigenvalues --- 0.01745 0.01860 0.01990 0.02101 0.02109 Eigenvalues --- 0.02151 0.02165 0.02198 0.02200 0.02212 Eigenvalues --- 0.02220 0.02244 0.02254 0.02269 0.02274 Eigenvalues --- 0.02282 0.02298 0.02319 0.02402 0.02504 Eigenvalues --- 0.02525 0.02707 0.03598 0.03954 0.04435 Eigenvalues --- 0.04981 0.05257 0.05488 0.05597 0.05611 Eigenvalues --- 0.05722 0.05901 0.06719 0.06862 0.07089 Eigenvalues --- 0.08030 0.08348 0.08600 0.09335 0.12483 Eigenvalues --- 0.14439 0.15103 0.15671 0.15925 0.15959 Eigenvalues --- 0.15994 0.15999 0.16003 0.16008 0.16018 Eigenvalues --- 0.16048 0.16092 0.16209 0.16506 0.17266 Eigenvalues --- 0.18325 0.19264 0.21401 0.21981 0.22099 Eigenvalues --- 0.22866 0.22923 0.23247 0.23919 0.24163 Eigenvalues --- 0.24503 0.24800 0.24932 0.25027 0.25258 Eigenvalues --- 0.25861 0.26122 0.26412 0.27295 0.27435 Eigenvalues --- 0.28937 0.29567 0.30047 0.31875 0.32110 Eigenvalues --- 0.32801 0.33470 0.34213 0.34519 0.34568 Eigenvalues --- 0.34646 0.34666 0.35036 0.35100 0.35406 Eigenvalues --- 0.35489 0.35542 0.35605 0.35654 0.35727 Eigenvalues --- 0.35756 0.35992 0.36044 0.36076 0.36968 Eigenvalues --- 0.38149 0.40561 0.42260 0.42593 0.43145 Eigenvalues --- 0.43624 0.43962 0.44341 0.45924 0.46200 Eigenvalues --- 0.46761 0.46984 0.47604 0.47721 0.47840 Eigenvalues --- 0.48589 0.49845 0.50249 0.51159 0.52476 Eigenvalues --- 0.52799 0.53829 0.55882 0.56393 0.61215 Eigenvalues --- 0.64704 0.68495 1.29452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.11736768D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95872251D-03 Quartic linear search produced a step of -0.79777. Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.446752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701290 2.596199 2 9 0 -3.549697 -0.999831 1.766520 3 9 0 -6.991851 -0.956875 -1.399007 4 8 0 -0.814828 0.236506 -1.265630 5 7 0 -2.119206 2.019124 0.700706 6 7 0 1.555776 -1.052686 0.249864 7 7 0 -1.848945 2.725775 -0.421553 8 7 0 -3.658795 3.572132 0.623536 9 7 0 8.633162 0.990263 -1.670507 10 6 0 -1.514150 -0.222360 -0.134579 11 6 0 -0.878712 -1.580847 0.288817 12 6 0 -1.367195 0.817516 1.004042 13 6 0 -2.998760 -0.433019 -0.467694 14 6 0 -0.818937 -2.561839 -0.886570 15 6 0 0.489502 -1.408390 0.897817 16 6 0 -3.943046 -0.806095 0.487330 17 6 0 -3.470904 -0.247482 -1.767023 18 6 0 2.659026 -0.984258 1.074837 19 6 0 -5.286137 -0.988415 0.208142 20 6 0 -4.810060 -0.419791 -2.100288 21 6 0 -3.203814 2.529739 1.300543 22 6 0 2.417583 -1.300352 2.383238 23 6 0 -5.695390 -0.787354 -1.100671 24 6 0 3.954078 -0.573985 0.498432 25 6 0 -2.799289 3.644591 -0.421934 26 6 0 5.152261 -0.726536 1.207356 27 6 0 3.990516 -0.017071 -0.785820 28 6 0 6.357692 -0.323851 0.655588 29 6 0 5.190550 0.387114 -1.349159 30 6 0 6.379758 0.236097 -0.627264 31 6 0 7.625958 0.652899 -1.204341 32 1 0 -1.530202 -1.997641 1.061669 33 1 0 -0.313046 1.081609 1.107545 34 1 0 -1.735218 0.429364 1.952624 35 1 0 -0.160311 -2.178841 -1.666829 36 1 0 -1.815089 -2.714629 -1.308509 37 1 0 -0.436378 -3.527056 -0.546712 38 1 0 -1.012711 1.183313 -1.366078 39 1 0 -2.758094 0.033344 -2.532449 40 1 0 -5.983044 -1.274884 0.985274 41 1 0 -5.163958 -0.273328 -3.113423 42 1 0 -3.613170 2.120606 2.212760 43 1 0 3.102496 -1.307168 3.218103 44 1 0 -2.866915 4.390570 -1.200541 45 1 0 5.152770 -1.174123 2.194922 46 1 0 3.064234 0.097041 -1.336154 47 1 0 7.280696 -0.446757 1.210505 48 1 0 5.210213 0.819972 -2.342862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599879 4.266376 6.292659 0.000000 5 N 5.073709 3.506615 6.083423 2.957297 0.000000 6 N 2.560114 5.326245 8.705738 3.094916 4.810901 7 N 5.960614 4.643313 6.400532 2.824593 1.353463 8 N 7.159207 4.713933 5.975939 4.773207 2.188179 9 N 9.348040 12.813886 15.748209 9.486654 11.058690 10 C 3.851054 2.891728 5.669524 1.406728 2.467396 11 C 2.834489 3.107305 6.372485 2.392313 3.829917 12 C 3.663038 2.940652 6.368662 2.407092 1.449619 13 C 5.014792 2.369919 4.133588 2.419612 2.855132 14 C 3.920882 4.115313 6.398700 2.823905 5.019498 15 C 1.745048 4.151709 7.838999 3.014542 4.311851 16 C 5.234239 1.352251 3.588345 3.734385 3.369537 17 C 6.251298 3.613608 3.610504 2.745975 3.613071 18 C 2.534346 6.247152 9.962936 4.362994 5.656128 19 C 6.542572 2.333216 2.343797 4.864673 4.395152 20 C 7.400016 4.108183 2.353820 4.133915 4.586346 21 C 5.942842 3.576958 5.813198 4.189440 1.340487 22 C 1.715562 6.006586 10.146960 5.111228 5.867903 23 C 7.497683 3.587469 1.341101 4.989528 4.889823 24 C 3.981617 7.622075 11.115766 5.148911 6.606808 25 C 7.097799 5.188747 6.301249 4.032983 2.089253 26 C 4.705642 8.724186 12.422788 6.530641 7.789068 27 C 4.968938 8.020914 11.039548 4.835892 6.609429 28 C 6.079628 9.992371 13.521553 7.446485 8.794849 29 C 6.287201 9.382057 12.256415 6.007848 7.765175 30 C 6.759447 10.288430 13.446884 7.222852 8.784935 31 C 8.190485 11.681301 14.707468 8.451273 10.023173 32 H 2.775285 2.360253 6.080109 3.304466 4.075735 33 H 3.334499 3.904170 7.419209 2.568647 2.075250 34 H 3.346023 2.317232 6.386492 3.352831 2.059631 35 H 4.387972 4.966476 6.945133 2.534414 5.202442 36 H 4.787595 3.924946 5.467793 3.116337 5.151490 37 H 3.827565 4.629326 7.092705 3.850256 5.928581 38 H 5.212903 4.584275 6.350716 0.972466 2.488877 39 H 6.458433 4.491683 4.493319 2.328602 3.847700 40 H 6.948988 2.570443 2.608375 5.836208 5.085343 41 H 8.352833 5.191097 2.597624 4.752809 5.391979 42 H 5.822916 3.152822 5.825053 4.845590 2.128035 43 H 2.452447 6.815660 11.105685 6.150790 6.683388 44 H 8.043853 6.190804 6.756453 4.633739 3.130106 45 H 4.439305 8.714748 12.667096 7.041131 8.081531 46 H 4.898188 7.387408 10.111357 3.882209 5.891626 47 H 6.780267 10.858750 14.518105 8.493269 9.731322 48 H 7.108248 9.845543 12.366828 6.148332 8.026311 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.979995 2.254793 0.000000 9 N 7.612546 10.697965 12.767964 0.000000 10 C 3.203386 2.980929 4.424072 10.334286 0.000000 11 C 2.491426 4.471350 5.864648 10.046159 1.558375 12 C 3.551085 2.430197 3.603350 10.353270 1.548997 13 C 4.652169 3.361872 4.203292 11.780242 1.536037 14 C 3.034516 5.407034 6.926097 10.127890 2.553816 15 C 1.297424 4.929542 6.487619 8.869556 2.546984 16 C 5.509468 4.205405 4.389559 12.885812 2.574307 17 C 5.475737 3.644352 4.509937 12.167570 2.548410 18 C 1.379284 6.027050 7.802515 6.864834 4.411187 19 C 6.842342 5.099610 4.859978 14.184195 3.864219 20 C 6.815250 4.634754 4.967905 13.523800 3.842657 21 C 6.049082 2.199935 1.323606 12.300858 3.533919 22 C 2.314159 6.502293 7.984988 7.766156 4.791659 23 C 7.380634 5.253420 5.111334 14.449638 4.328432 24 C 2.458210 6.738684 8.669589 5.389341 5.515964 25 C 6.440677 1.321884 1.355363 11.802768 4.085029 26 C 3.736024 7.974252 9.821106 4.831787 6.818799 27 C 2.841320 6.461826 8.566249 4.832345 5.546855 28 C 4.873830 8.820961 10.747546 3.509327 7.912052 29 C 4.223918 7.475579 9.609723 3.509790 6.841028 30 C 5.069627 8.599556 10.652051 2.595179 7.922544 31 C 6.470769 9.730537 11.798675 1.159993 9.244027 32 H 3.327947 4.961069 5.978733 10.940125 2.140769 33 H 2.963669 2.720369 4.198929 9.368061 2.164684 34 H 3.990803 3.305019 3.917093 10.997500 2.197733 35 H 2.808361 5.334553 7.110475 9.347106 2.829927 36 H 4.068575 5.512335 6.830477 11.091583 2.771296 37 H 3.275014 6.411623 7.883650 10.194393 3.500352 38 H 3.769362 1.992638 4.082497 9.652607 1.934928 39 H 5.246923 3.540003 4.826440 11.463828 2.713404 40 H 7.577863 5.922433 5.387630 15.027227 4.725769 41 H 7.554729 5.218246 5.569375 13.929795 4.711392 42 H 6.375010 3.227743 2.152822 12.896902 3.924968 43 H 3.356717 7.350407 8.732377 7.730780 5.807814 44 H 7.161906 2.101101 2.150388 12.001447 4.923958 45 H 4.091010 8.430845 10.131134 5.633759 7.126026 46 H 2.472402 5.646775 7.817658 5.650009 4.744196 47 H 5.836497 9.801985 11.669125 3.492051 8.899939 48 H 4.856335 7.560108 9.748498 3.492512 7.154022 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910887 3.075542 0.000000 15 C 1.507525 2.900563 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838006 4.492075 17 C 3.567044 3.638490 1.394848 3.628274 4.912626 18 C 3.672784 4.411560 5.890145 4.293263 2.217670 19 C 4.447795 4.387818 2.448942 4.861063 5.831813 20 C 4.744615 4.798032 2.438513 4.689407 6.168575 21 C 4.829762 2.528396 3.456391 6.032848 5.414021 22 C 3.915461 4.551054 6.181978 4.770540 2.436318 23 C 5.075500 5.073332 2.792495 5.193692 6.529359 24 C 4.941009 5.523393 7.021056 5.352707 3.585949 25 C 5.612396 3.475148 4.082743 6.531267 6.171750 26 C 6.160049 6.702891 8.326530 6.588480 4.722506 27 C 5.225861 5.710097 7.008865 5.442135 4.126439 28 C 7.353918 7.816523 9.424271 7.674037 5.972484 29 C 6.587244 6.980460 8.277343 6.710012 5.511134 30 C 7.538294 7.938167 9.403711 7.727671 6.302803 31 C 8.919000 9.261796 10.705443 9.041669 7.719909 32 H 1.093369 2.820461 2.635082 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184153 2.624532 34 H 2.746417 1.088995 2.863247 4.224676 3.072351 35 H 2.167545 4.191452 3.541555 1.090542 2.755587 36 H 2.171109 4.245532 2.704402 1.092563 3.447502 37 H 2.163677 4.706013 4.018098 1.092474 2.726291 38 H 3.224471 2.424239 2.713671 3.780693 3.754835 39 H 3.754628 3.880244 2.130405 3.633761 4.938846 40 H 5.160704 5.067992 3.424296 5.641636 6.474513 41 H 5.625672 5.706037 3.422494 5.392158 7.024245 42 H 4.987942 2.864166 3.752777 6.272071 5.569094 43 H 4.950316 5.421669 7.181543 5.813792 3.495956 44 H 6.467531 4.458257 4.880723 7.254569 7.021152 45 H 6.338567 6.920605 8.607334 6.861678 4.845970 46 H 4.582866 5.062921 6.147770 4.727662 3.726418 47 H 8.289247 8.742256 10.415553 8.629910 6.866064 48 H 7.054409 7.379978 8.513136 7.064566 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630555 6.796695 0.000000 19 C 1.383865 2.783043 7.992297 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512202 4.146595 6.839007 4.231645 4.779687 22 C 6.655551 7.280624 1.367524 8.010971 8.550802 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900542 7.769765 1.475712 9.254059 9.142606 25 C 4.684394 4.172358 7.311619 5.295862 4.835212 26 C 9.124110 9.134299 2.510020 10.489384 10.501545 27 C 8.073715 7.529186 2.484021 9.380180 8.907308 28 C 10.313393 10.123052 3.780481 11.671359 11.503162 29 C 9.392498 8.694718 3.763646 10.680742 10.061188 30 C 10.434978 9.928164 4.269690 11.759696 11.305398 31 C 11.782710 11.147540 5.704853 13.092411 12.514309 32 H 2.751628 3.851088 4.310076 3.981720 4.821312 33 H 4.138235 4.472326 3.619682 5.461278 5.724293 34 H 2.923687 4.160108 4.698747 4.202659 5.157695 35 H 4.564418 3.834086 4.110039 5.586299 4.990221 36 H 3.375758 3.006455 5.356512 4.162719 3.855262 37 H 4.557366 4.631751 4.321663 5.525819 5.585498 38 H 3.997465 2.872393 4.913053 5.045468 4.186748 39 H 3.350796 1.082977 6.587353 3.865984 2.145380 40 H 2.151582 3.865429 8.647420 1.082440 3.409952 41 H 3.839257 2.163306 8.902024 3.399864 1.083115 42 H 3.413430 4.633223 7.090522 4.059966 5.146703 43 H 7.572836 8.317692 2.212357 8.917995 9.575033 44 H 5.568868 4.711394 8.037546 6.063869 5.265447 45 H 9.262028 9.535378 2.740327 10.627914 10.875469 46 H 7.296761 6.558382 2.673253 8.561061 7.928147 47 H 11.252754 11.158060 4.654798 12.618377 12.535887 48 H 9.717831 8.765435 4.630817 10.952227 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793421 8.844271 0.000000 24 C 7.842952 2.537897 9.783399 0.000000 25 C 2.091282 7.716036 5.337624 8.015698 0.000000 26 C 8.968612 3.031572 11.090637 1.400532 9.218920 27 C 7.911860 3.763490 9.721587 1.400280 7.722800 28 C 9.999067 4.411665 12.189179 2.421699 10.037923 29 C 9.059642 4.946481 10.951933 2.422017 8.678043 30 C 10.041020 5.207939 12.127686 2.794163 9.793615 31 C 11.273018 6.619145 13.399381 4.229348 10.874197 32 H 4.832722 4.221109 4.846576 5.693976 5.970464 33 H 3.238960 3.841545 6.110554 4.617398 3.884531 34 H 2.644533 4.519193 5.146453 5.957305 4.136237 35 H 6.343416 4.880607 5.735318 4.918548 6.513550 36 H 6.019892 5.791777 4.337548 6.413320 6.495717 37 H 6.910558 4.657028 5.955674 5.393428 7.551917 38 H 3.704681 5.656225 5.087381 5.588693 3.184519 39 H 4.595920 7.261567 3.369160 7.389746 4.182951 40 H 4.722146 8.516190 2.161388 9.973699 6.026422 41 H 5.584124 9.420607 2.144251 9.811956 5.309036 42 H 1.080325 6.935561 4.875520 8.213585 3.150641 43 H 7.626823 1.079885 9.814521 2.942679 8.520613 44 H 3.135540 8.553127 5.900944 8.605768 1.080410 45 H 9.184280 2.744566 11.344298 2.162199 9.659357 46 H 7.222092 4.025511 8.807305 2.146580 6.913886 47 H 10.899201 5.074819 13.184702 3.404353 11.000458 48 H 9.327034 5.884775 11.093184 3.404988 8.707501 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803841 6.149326 8.073745 7.527793 8.391040 33 H 5.757512 4.828310 6.832155 6.066902 6.965492 34 H 7.023454 6.362579 8.230726 7.672668 8.517395 35 H 6.212371 4.762225 7.163726 5.942790 7.048767 36 H 7.669815 6.423011 8.738870 7.661687 8.736497 37 H 6.492500 5.654605 7.606934 6.901230 7.786368 38 H 6.948164 5.177828 7.789835 6.254173 7.489437 39 H 8.782784 6.971155 9.663785 8.044022 9.336551 40 H 11.151010 10.207388 12.381718 11.535208 12.558751 41 H 11.193700 9.449222 12.122559 10.524479 11.819386 42 H 9.270914 8.448502 10.383557 9.653898 10.558206 43 H 2.929466 4.299341 4.257899 5.300042 5.282893 44 H 9.812743 8.162331 10.524465 8.998471 10.153288 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797726 0.000000 33 H 8.279880 3.311398 0.000000 34 H 9.881702 2.593489 1.778245 0.000000 35 H 8.298110 3.058454 4.283809 4.731121 0.000000 36 H 10.024194 2.492584 4.743930 4.530569 1.775881 37 H 9.105261 2.474359 4.898120 4.856638 1.774419 38 H 8.656449 4.034876 2.572681 3.479115 3.481539 39 H 10.486957 4.307006 4.508512 4.617249 3.520162 40 H 13.918179 4.511764 6.141407 4.678060 6.461812 41 H 12.964739 5.797313 6.571436 6.157505 5.546179 42 H 11.838443 4.756440 3.632056 2.540605 6.742306 43 H 6.622808 5.156438 4.671899 5.293436 5.938710 44 H 11.138697 6.907505 4.774801 5.187903 7.120413 45 H 4.583630 6.828218 6.012143 7.076317 6.644652 46 H 4.597356 5.589821 4.283347 5.827628 3.960640 47 H 2.675805 8.947588 7.746704 9.088731 8.163807 48 H 2.675811 8.059962 6.517681 8.175745 6.188088 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980084 4.815714 0.000000 39 H 3.152561 4.691478 2.393577 0.000000 40 H 4.970529 6.179382 6.022939 4.948347 0.000000 41 H 4.520243 6.286873 4.733695 2.493944 4.298062 42 H 6.245953 7.042924 4.522055 5.254029 4.318840 43 H 6.830358 5.623643 6.644708 8.319395 9.355939 44 H 7.183442 8.308057 3.708365 4.557548 6.825351 45 H 7.949732 6.655180 7.500092 9.294503 11.201774 46 H 5.631522 5.100155 4.219285 5.944299 9.440574 47 H 9.706800 8.492896 8.836092 10.724622 13.291476 48 H 7.932097 7.348932 6.309589 8.009286 11.863976 41 42 43 44 45 41 H 0.000000 42 H 6.041861 0.000000 43 H 10.463810 7.606610 0.000000 44 H 5.539627 4.166563 9.360689 0.000000 45 H 11.637218 9.364681 2.295261 10.334908 0.000000 46 H 8.426091 7.827984 4.765975 7.323340 4.294920 47 H 13.175578 11.237090 4.714670 11.497255 2.454834 48 H 10.460043 10.014861 6.315974 8.904722 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627177 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9286555693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8865386901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.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= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3060 377. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000531 -0.000003496 -0.000002335 2 9 0.000000362 -0.000002268 -0.000000353 3 9 -0.000000375 0.000002018 0.000000462 4 8 -0.000000287 0.000001621 0.000000603 5 7 0.000000228 -0.000000825 0.000003378 6 7 0.000000072 -0.000000448 -0.000001612 7 7 0.000000072 0.000000655 0.000004140 8 7 0.000000260 -0.000000821 0.000005651 9 7 -0.000000442 0.000001936 -0.000000496 10 6 -0.000000066 0.000000134 0.000000257 11 6 0.000000026 -0.000000315 -0.000001819 12 6 0.000000238 -0.000001368 0.000001462 13 6 -0.000000130 0.000000600 0.000000156 14 6 -0.000000291 0.000001157 -0.000003086 15 6 0.000000189 -0.000001150 -0.000001798 16 6 0.000000148 -0.000000614 -0.000000025 17 6 -0.000000430 0.000002460 0.000000592 18 6 0.000000207 -0.000001469 -0.000001780 19 6 -0.000000052 -0.000000152 -0.000000025 20 6 -0.000000484 0.000002872 0.000000684 21 6 0.000000354 -0.000001699 0.000004089 22 6 0.000000547 -0.000003309 -0.000002174 23 6 -0.000000191 0.000001567 0.000000423 24 6 0.000000110 -0.000000826 -0.000001577 25 6 -0.000000018 0.000000590 0.000005567 26 6 0.000000260 -0.000001745 -0.000002053 27 6 -0.000000184 0.000000867 -0.000000841 28 6 0.000000083 -0.000001111 -0.000001725 29 6 -0.000000351 0.000001594 -0.000000533 30 6 -0.000000168 0.000000626 -0.000000995 31 6 -0.000000037 0.000001384 -0.000000904 32 1 0.000000237 -0.000001395 -0.000002127 33 1 0.000000307 -0.000001505 0.000001566 34 1 0.000000486 -0.000002511 0.000001101 35 1 -0.000000430 0.000002171 -0.000002720 36 1 -0.000000362 0.000001735 -0.000003038 37 1 -0.000000206 0.000000697 -0.000004444 38 1 -0.000000228 0.000001810 0.000001983 39 1 -0.000000588 0.000003359 0.000000794 40 1 0.000000215 -0.000001164 -0.000000176 41 1 -0.000000717 0.000004215 0.000000947 42 1 0.000000559 -0.000002818 0.000003741 43 1 0.000000716 -0.000004372 -0.000002324 44 1 -0.000000161 0.000001632 0.000006565 45 1 0.000000487 -0.000003074 -0.000002602 46 1 -0.000000288 0.000001642 -0.000000456 47 1 0.000000296 -0.000001821 -0.000002133 48 1 -0.000000505 0.000002933 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001810 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 0.000000039 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 138 139 143 DE= -5.91D-12 DEPred=-5.45D-11 R= 1.09D-01 Trust test= 1.09D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00295 0.00356 0.00426 0.00487 0.00608 Eigenvalues --- 0.00791 0.01018 0.01186 0.01539 0.01605 Eigenvalues --- 0.01723 0.01860 0.01990 0.02101 0.02109 Eigenvalues --- 0.02151 0.02165 0.02198 0.02200 0.02212 Eigenvalues --- 0.02219 0.02245 0.02254 0.02268 0.02274 Eigenvalues --- 0.02282 0.02298 0.02318 0.02402 0.02497 Eigenvalues --- 0.02524 0.02706 0.03601 0.03955 0.04437 Eigenvalues --- 0.04975 0.05256 0.05489 0.05596 0.05611 Eigenvalues --- 0.05722 0.05901 0.06715 0.06844 0.07085 Eigenvalues --- 0.08024 0.08355 0.08599 0.09335 0.12444 Eigenvalues --- 0.14438 0.15104 0.15682 0.15926 0.15960 Eigenvalues --- 0.15995 0.15999 0.16003 0.16008 0.16018 Eigenvalues --- 0.16048 0.16093 0.16210 0.16514 0.17281 Eigenvalues --- 0.18340 0.19248 0.21393 0.21981 0.22089 Eigenvalues --- 0.22867 0.22925 0.23247 0.23917 0.24166 Eigenvalues --- 0.24502 0.24797 0.24925 0.25024 0.25254 Eigenvalues --- 0.25861 0.26118 0.26412 0.27303 0.27431 Eigenvalues --- 0.28937 0.29567 0.30043 0.31878 0.32123 Eigenvalues --- 0.32813 0.33466 0.34219 0.34519 0.34568 Eigenvalues --- 0.34646 0.34665 0.35034 0.35102 0.35406 Eigenvalues --- 0.35489 0.35542 0.35606 0.35654 0.35726 Eigenvalues --- 0.35757 0.35997 0.36045 0.36080 0.36959 Eigenvalues --- 0.38288 0.40557 0.42259 0.42593 0.43139 Eigenvalues --- 0.43644 0.43961 0.44396 0.45922 0.46203 Eigenvalues --- 0.46763 0.46990 0.47604 0.47724 0.47842 Eigenvalues --- 0.48586 0.49846 0.50269 0.51179 0.52472 Eigenvalues --- 0.52797 0.53831 0.55887 0.56395 0.61215 Eigenvalues --- 0.64730 0.68482 1.29476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.77516732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95246411D-03 Quartic linear search produced a step of -0.57451. Iteration 1 RMS(Cart)= 0.00001465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 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-0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 -0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 -0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.903353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701293 2.596201 2 9 0 -3.549695 -0.999853 1.766521 3 9 0 -6.991855 -0.956863 -1.399000 4 8 0 -0.814830 0.236499 -1.265626 5 7 0 -2.119196 2.019124 0.700705 6 7 0 1.555775 -1.052695 0.249864 7 7 0 -1.848911 2.725781 -0.421545 8 7 0 -3.658792 3.572125 0.623501 9 7 0 8.633154 0.990287 -1.670504 10 6 0 -1.514151 -0.222365 -0.134574 11 6 0 -0.878714 -1.580852 0.288822 12 6 0 -1.367196 0.817512 1.004046 13 6 0 -2.998761 -0.433022 -0.467689 14 6 0 -0.818942 -2.561844 -0.886565 15 6 0 0.489502 -1.408396 0.897818 16 6 0 -3.943046 -0.806107 0.487333 17 6 0 -3.470908 -0.247471 -1.767015 18 6 0 2.659027 -0.984265 1.074836 19 6 0 -5.286139 -0.988421 0.208146 20 6 0 -4.810064 -0.419775 -2.100280 21 6 0 -3.203823 2.529730 1.300514 22 6 0 2.417585 -1.300357 2.383237 23 6 0 -5.695393 -0.787347 -1.100664 24 6 0 3.954077 -0.573988 0.498430 25 6 0 -2.799260 3.644593 -0.421947 26 6 0 5.152261 -0.726536 1.207353 27 6 0 3.990512 -0.017073 -0.785822 28 6 0 6.357690 -0.323845 0.655585 29 6 0 5.190545 0.387119 -1.349159 30 6 0 6.379753 0.236106 -0.627264 31 6 0 7.625952 0.652917 -1.204341 32 1 0 -1.530202 -1.997646 1.061676 33 1 0 -0.313045 1.081599 1.107552 34 1 0 -1.735224 0.429365 1.952628 35 1 0 -0.160320 -2.178845 -1.666827 36 1 0 -1.815095 -2.714635 -1.308501 37 1 0 -0.436381 -3.527061 -0.546709 38 1 0 -1.012694 1.183311 -1.366064 39 1 0 -2.758099 0.033361 -2.532439 40 1 0 -5.983044 -1.274896 0.985277 41 1 0 -5.163964 -0.273301 -3.113412 42 1 0 -3.613200 2.120593 2.212720 43 1 0 3.102498 -1.307172 3.218101 44 1 0 -2.866870 4.390574 -1.200552 45 1 0 5.152771 -1.174125 2.194919 46 1 0 3.064230 0.097037 -1.336155 47 1 0 7.280694 -0.446748 1.210503 48 1 0 5.210206 0.819980 -2.342862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755364 4.676626 0.000000 4 O 4.599876 4.266377 6.292658 0.000000 5 N 5.073708 3.506639 6.083426 2.957293 0.000000 6 N 2.560114 5.326244 8.705741 3.094915 4.810899 7 N 5.960604 4.643345 6.400560 2.824593 1.353464 8 N 7.159213 4.713956 5.975914 4.773188 2.188179 9 N 9.348040 12.813884 15.748207 9.486650 11.058670 10 C 3.851052 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107297 6.372488 2.392312 3.829919 12 C 3.663037 2.940661 6.368660 2.407092 1.449619 13 C 5.014793 2.369919 4.133588 2.419611 2.855136 14 C 3.920884 4.115300 6.398703 2.823903 5.019498 15 C 1.745048 4.151706 7.839002 3.014540 4.311850 16 C 5.234239 1.352251 3.588345 3.734384 3.369553 17 C 6.251301 3.613608 3.610504 2.745974 3.613063 18 C 2.534346 6.247151 9.962938 4.362992 5.656124 19 C 6.542573 2.333216 2.343797 4.864673 4.395164 20 C 7.400019 4.108183 2.353820 4.133914 4.586340 21 C 5.942852 3.576975 5.813166 4.189424 1.340487 22 C 1.715562 6.006586 10.146963 5.111226 5.867900 23 C 7.497686 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622074 11.115766 5.148908 6.606799 25 C 7.097795 5.188779 6.301261 4.032972 2.089253 26 C 4.705642 8.724185 12.422789 6.530638 7.789059 27 C 4.968937 8.020913 11.039546 4.835889 6.609418 28 C 6.079628 9.992370 13.521553 7.446481 8.794836 29 C 6.287200 9.382055 12.256412 6.007844 7.765160 30 C 6.759447 10.288428 13.446883 7.222848 8.784919 31 C 8.190484 11.681299 14.707466 8.451269 10.023155 32 H 2.775284 2.360244 6.080116 3.304466 4.075741 33 H 3.334490 3.904176 7.419207 2.568649 2.075249 34 H 3.346030 2.317241 6.386486 3.352832 2.059632 35 H 4.387975 4.966464 6.945131 2.534410 5.202437 36 H 4.787595 3.924929 5.467796 3.116338 5.151491 37 H 3.827567 4.629313 7.092712 3.850253 5.928582 38 H 5.212889 4.584285 6.350732 0.972466 2.488868 39 H 6.458436 4.491683 4.493319 2.328600 3.847684 40 H 6.948989 2.570443 2.608375 5.836207 5.085359 41 H 8.352838 5.191097 2.597624 4.752808 5.391968 42 H 5.822936 3.152826 5.824996 4.845573 2.128035 43 H 2.452447 6.815659 11.105688 6.150788 6.683384 44 H 8.043845 6.190839 6.756477 4.633729 3.130107 45 H 4.439305 8.714747 12.667099 7.041128 8.081524 46 H 4.898187 7.387406 10.111355 3.882206 5.891615 47 H 6.780267 10.858748 14.518105 8.493265 9.731308 48 H 7.108247 9.845541 12.366824 6.148328 8.026293 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979991 2.254792 0.000000 9 N 7.612547 10.697922 12.767940 0.000000 10 C 3.203387 2.980936 4.424061 10.334283 0.000000 11 C 2.491426 4.471353 5.864642 10.046161 1.558375 12 C 3.551087 2.430196 3.603349 10.353263 1.548997 13 C 4.652169 3.361893 4.203277 11.780239 1.536037 14 C 3.034516 5.407038 6.926083 10.127898 2.553815 15 C 1.297424 4.929535 6.487617 8.869557 2.546984 16 C 5.509467 4.205436 4.389562 12.885810 2.574306 17 C 5.475740 3.644365 4.509898 12.167567 2.548410 18 C 1.379284 6.027031 7.802514 6.864834 4.411187 19 C 6.842343 5.099642 4.859976 14.184193 3.864220 20 C 6.815253 4.634771 4.967864 13.523798 3.842657 21 C 6.049084 2.199935 1.323606 12.300848 3.533907 22 C 2.314160 6.502275 7.984993 7.766155 4.791658 23 C 7.380636 5.253447 5.111310 14.449636 4.328432 24 C 2.458210 6.738657 8.669583 5.389341 5.515963 25 C 6.440665 1.321884 1.355363 11.802725 4.085027 26 C 3.736024 7.974222 9.821101 4.831787 6.818798 27 C 2.841320 6.461796 8.566236 4.832345 5.546854 28 C 4.873830 8.820926 10.747536 3.509326 7.912050 29 C 4.223919 7.475543 9.609704 3.509791 6.841026 30 C 5.069628 8.599519 10.652034 2.595179 7.922541 31 C 6.470770 9.730496 11.798653 1.159993 9.244025 32 H 3.327946 4.961077 5.978733 10.940126 2.140770 33 H 2.963668 2.720360 4.198934 9.368053 2.164683 34 H 3.990812 3.305019 3.917096 10.997499 2.197734 35 H 2.808362 5.334550 7.110455 9.347117 2.829925 36 H 4.068576 5.512346 6.830461 11.091592 2.771296 37 H 3.275012 6.411626 7.883640 10.194401 3.500352 38 H 3.769347 1.992634 4.082479 9.652581 1.934929 39 H 5.246927 3.540003 4.826391 11.463825 2.713404 40 H 7.577863 5.922468 5.387638 15.027224 4.725769 41 H 7.554732 5.218258 5.569323 13.929793 4.711392 42 H 6.375019 3.227743 2.152822 12.896907 3.924952 43 H 3.356717 7.350387 8.732385 7.730778 5.807813 44 H 7.161890 2.101102 2.150388 12.001390 4.923958 45 H 4.091010 8.430819 10.131135 5.633759 7.126025 46 H 2.472402 5.646748 7.817641 5.650009 4.744195 47 H 5.836497 9.801949 11.669116 3.492051 8.899937 48 H 4.856336 7.560071 9.748474 3.492512 7.154019 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528210 0.000000 14 C 1.532140 3.910887 3.075541 0.000000 15 C 1.507525 2.900564 3.870910 2.495295 0.000000 16 C 3.166981 3.088387 1.393891 3.837999 4.492074 17 C 3.567050 3.638485 1.394848 3.628283 4.912629 18 C 3.672784 4.411562 5.890146 4.293264 2.217670 19 C 4.447795 4.387820 2.448942 4.861059 5.831813 20 C 4.744621 4.798026 2.438513 4.689415 6.168578 21 C 4.829756 2.528396 3.456370 6.032836 5.414023 22 C 3.915461 4.551055 6.181978 4.770541 2.436318 23 C 5.075503 5.073329 2.792495 5.193694 6.529362 24 C 4.941009 5.523392 7.021055 5.352709 3.585949 25 C 5.612394 3.475147 4.082749 6.531262 6.171744 26 C 6.160049 6.702890 8.326529 6.588484 4.722507 27 C 5.225861 5.710096 7.008864 5.442138 4.126439 28 C 7.353919 7.816520 9.424269 7.674042 5.972484 29 C 6.587245 6.980457 8.277340 6.710016 5.511133 30 C 7.538295 7.938163 9.403709 7.727676 6.302803 31 C 8.919002 9.261790 10.705440 9.041676 7.719909 32 H 1.093370 2.820462 2.635085 2.149385 2.110277 33 H 2.842349 1.091645 3.462446 4.184151 2.624527 34 H 2.746422 1.088996 2.863245 4.224680 3.072359 35 H 2.167545 4.191451 3.541551 1.090542 2.755588 36 H 2.171109 4.245532 2.704401 1.092563 3.447502 37 H 2.163678 4.706014 4.018099 1.092474 2.726291 38 H 3.224468 2.424232 2.713683 3.780693 3.754823 39 H 3.754636 3.880236 2.130405 3.633775 4.938850 40 H 5.160702 5.067995 3.424296 5.641629 6.474513 41 H 5.625679 5.706030 3.422494 5.392169 7.024250 42 H 4.987935 2.864167 3.752743 6.272054 5.569101 43 H 4.950316 5.421668 7.181543 5.813793 3.495956 44 H 6.467530 4.458257 4.880735 7.254565 7.021142 45 H 6.338568 6.920604 8.607334 6.861681 4.845971 46 H 4.582867 5.062920 6.147769 4.727664 3.726418 47 H 8.289248 8.742252 10.415552 8.629915 6.866064 48 H 7.054410 7.379974 8.513133 7.064571 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630555 6.796696 0.000000 19 C 1.383865 2.783044 7.992298 0.000000 20 C 2.756213 1.390717 8.135559 2.424631 0.000000 21 C 3.512196 4.146555 6.839013 4.231631 4.779644 22 C 6.655551 7.280625 1.367524 8.010972 8.550804 23 C 2.364912 2.384077 8.635271 1.385967 1.384972 24 C 7.900541 7.769765 1.475712 9.254059 9.142606 25 C 4.684417 4.172348 7.311605 5.295886 4.835207 26 C 9.124109 9.134299 2.510020 10.489384 10.501546 27 C 8.073713 7.529184 2.484021 9.380178 8.907307 28 C 10.313392 10.123051 3.780481 11.671359 11.503162 29 C 9.392496 8.694716 3.763646 10.680740 10.061185 30 C 10.434976 9.928162 4.269690 11.759695 11.305396 31 C 11.782708 11.147538 5.704853 13.092409 12.514306 32 H 2.751627 3.851097 4.310075 3.981722 4.821321 33 H 4.138237 4.472322 3.619679 5.461280 5.724289 34 H 2.923689 4.160102 4.698756 4.202657 5.157688 35 H 4.564410 3.834089 4.110043 5.586292 4.990224 36 H 3.375748 3.006468 5.356514 4.162712 3.855274 37 H 4.557361 4.631761 4.321663 5.525817 5.585509 38 H 3.997477 2.872406 4.913034 5.045482 4.186762 39 H 3.350796 1.082976 6.587355 3.865984 2.145380 40 H 2.151582 3.865429 8.647420 1.082440 3.409952 41 H 3.839256 2.163306 8.902027 3.399864 1.083115 42 H 3.413405 4.633171 7.090539 4.059928 5.146642 43 H 7.572837 8.317693 2.212357 8.917997 9.575035 44 H 5.568896 4.711392 8.037525 6.063901 5.265451 45 H 9.262028 9.535379 2.740327 10.627915 10.875470 46 H 7.296759 6.558380 2.673253 8.561060 7.928145 47 H 11.252753 11.158059 4.654798 12.618376 12.535886 48 H 9.717828 8.765432 4.630817 10.952224 10.099587 21 22 23 24 25 21 C 0.000000 22 C 6.887822 0.000000 23 C 4.793390 8.844273 0.000000 24 C 7.842955 2.537896 9.783399 0.000000 25 C 2.091282 7.716026 5.337634 8.015677 0.000000 26 C 8.968617 3.031572 11.090638 1.400532 9.218897 27 C 7.911856 3.763489 9.721585 1.400280 7.722772 28 C 9.999068 4.411665 12.189179 2.421699 10.037893 29 C 9.059634 4.946480 10.951930 2.422017 8.678009 30 C 10.041015 5.207938 12.127685 2.794163 9.793580 31 C 11.273010 6.619145 13.399378 4.229348 10.874157 32 H 4.832721 4.221108 4.846583 5.693976 5.970469 33 H 3.238968 3.841540 6.110552 4.617394 3.884529 34 H 2.644536 4.519201 5.146448 5.957311 4.136239 35 H 6.343399 4.880610 5.735316 4.918553 6.513537 36 H 6.019875 5.791778 4.337551 6.413323 6.495717 37 H 6.910550 4.657029 5.955679 5.393429 7.551913 38 H 3.704664 5.656207 5.087396 5.588671 3.184507 39 H 4.595875 7.261569 3.369160 7.389746 4.182925 40 H 4.722142 8.516191 2.161388 9.973699 6.026453 41 H 5.584074 9.420609 2.144251 9.811956 5.309021 42 H 1.080325 6.935585 4.875466 8.213601 3.150642 43 H 7.626837 1.079885 9.814523 2.942679 8.520603 44 H 3.135540 8.553111 5.900966 8.605738 1.080410 45 H 9.184289 2.744566 11.344300 2.162199 9.659338 46 H 7.222085 4.025511 8.807303 2.146580 6.913859 47 H 10.899203 5.074819 13.184701 3.404353 11.000428 48 H 9.327021 5.884774 11.093181 3.404988 8.707462 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803841 6.149325 8.073745 7.527793 8.391040 33 H 5.757507 4.828308 6.832149 6.066897 6.965486 34 H 7.023460 6.362584 8.230729 7.672670 8.517397 35 H 6.212377 4.762230 7.163733 5.942797 7.048775 36 H 7.669818 6.423014 8.738875 7.661692 8.736504 37 H 6.492503 5.654607 7.606938 6.901234 7.786373 38 H 6.948141 5.177806 7.789810 6.254149 7.489412 39 H 8.782784 6.971153 9.663784 8.044019 9.336549 40 H 11.151010 10.207386 12.381717 11.535206 12.558749 41 H 11.193701 9.449221 12.122558 10.524477 11.819384 42 H 9.270934 8.448509 10.383573 9.653903 10.558216 43 H 2.929466 4.299340 4.257898 5.300041 5.282891 44 H 9.812710 8.162294 10.524424 8.998426 10.153241 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279872 3.311393 0.000000 34 H 9.881702 2.593494 1.778245 0.000000 35 H 8.298119 3.058454 4.283807 4.731124 0.000000 36 H 10.024202 2.492584 4.743929 4.530571 1.775881 37 H 9.105268 2.474360 4.898116 4.856644 1.774419 38 H 8.656424 4.034876 2.572670 3.479109 3.481536 39 H 10.486954 4.307016 4.508506 4.617242 3.520170 40 H 13.918177 4.511763 6.141409 4.678060 6.461803 41 H 12.964736 5.797323 6.571431 6.157496 5.546185 42 H 11.838450 4.756436 3.632069 2.540609 6.742288 43 H 6.622807 5.156436 4.671893 5.293443 5.938714 44 H 11.138644 6.907512 4.774797 5.187904 7.120400 45 H 4.583630 6.828217 6.012138 7.076324 6.644658 46 H 4.597356 5.589820 4.283346 5.827632 3.960644 47 H 2.675805 8.947587 7.746697 9.088735 8.163815 48 H 2.675811 8.059962 6.517676 8.175745 6.188095 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980093 4.815712 0.000000 39 H 3.152581 4.691493 2.393586 0.000000 40 H 4.970519 6.179377 6.022953 4.948347 0.000000 41 H 4.520259 6.286888 4.733708 2.493944 4.298062 42 H 6.245927 7.042914 4.522038 5.253977 4.318811 43 H 6.830359 5.623644 6.644688 8.319396 9.355941 44 H 7.183445 8.308053 3.708356 4.557528 6.825390 45 H 7.949735 6.655182 7.500070 9.294504 11.201775 46 H 5.631525 5.100155 4.219265 5.944297 9.440573 47 H 9.706806 8.492901 8.836067 10.724621 13.291475 48 H 7.932103 7.348937 6.309566 8.009282 11.863973 41 42 43 44 45 41 H 0.000000 42 H 6.041795 0.000000 43 H 10.463812 7.606640 0.000000 44 H 5.539622 4.166564 9.360671 0.000000 45 H 11.637220 9.364707 2.295261 10.334880 0.000000 46 H 8.426089 7.827986 4.765975 7.323305 4.294920 47 H 13.175578 11.237108 4.714669 11.497214 2.454834 48 H 10.460039 10.014860 6.315973 8.904671 4.956935 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290591807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869422746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1994 882. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000564 -0.000003524 -0.000002387 2 9 0.000000410 -0.000002209 -0.000000431 3 9 -0.000000273 0.000001993 0.000000496 4 8 -0.000000064 0.000001665 0.000000717 5 7 0.000000038 -0.000001164 0.000003047 6 7 0.000000064 -0.000000239 -0.000001596 7 7 0.000000067 0.000000448 0.000003649 8 7 0.000000448 -0.000000837 0.000005774 9 7 -0.000000285 0.000001911 -0.000000639 10 6 0.000000010 0.000000171 0.000000097 11 6 -0.000000011 -0.000000429 -0.000001721 12 6 0.000000452 -0.000001382 0.000001551 13 6 -0.000000113 0.000000871 0.000000113 14 6 -0.000000217 0.000001101 -0.000003121 15 6 0.000000142 -0.000001342 -0.000001759 16 6 -0.000000074 -0.000000533 0.000000189 17 6 -0.000000370 0.000002320 0.000000580 18 6 0.000000132 -0.000001610 -0.000001855 19 6 0.000000168 -0.000000155 0.000000104 20 6 -0.000000562 0.000002822 0.000000710 21 6 0.000000320 -0.000001111 0.000004364 22 6 0.000000548 -0.000003187 -0.000002058 23 6 -0.000000322 0.000001589 0.000000244 24 6 0.000000139 -0.000000781 -0.000001489 25 6 -0.000000229 0.000000466 0.000005898 26 6 0.000000358 -0.000001789 -0.000001983 27 6 -0.000000186 0.000001000 -0.000000956 28 6 0.000000139 -0.000001099 -0.000001759 29 6 -0.000000230 0.000001572 -0.000000495 30 6 -0.000000031 0.000000681 -0.000001213 31 6 -0.000000473 0.000001279 -0.000000587 32 1 0.000000161 -0.000001334 -0.000002199 33 1 0.000000296 -0.000001412 0.000001703 34 1 0.000000396 -0.000002615 0.000001035 35 1 -0.000000435 0.000002166 -0.000002706 36 1 -0.000000356 0.000001753 -0.000003024 37 1 -0.000000227 0.000000711 -0.000004421 38 1 -0.000000419 0.000001825 0.000001821 39 1 -0.000000565 0.000003368 0.000000794 40 1 0.000000178 -0.000001159 -0.000000191 41 1 -0.000000715 0.000004193 0.000000930 42 1 0.000000603 -0.000002826 0.000003750 43 1 0.000000713 -0.000004349 -0.000002325 44 1 -0.000000109 0.000001550 0.000006572 45 1 0.000000476 -0.000003064 -0.000002621 46 1 -0.000000289 0.000001637 -0.000000444 47 1 0.000000264 -0.000001848 -0.000002142 48 1 -0.000000530 0.000002905 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000089 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 138 139 144 DE= -2.73D-11 DEPred=-4.90D-12 R= 5.56D+00 Trust test= 5.56D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00296 0.00399 0.00453 0.00512 0.00662 Eigenvalues --- 0.00793 0.01013 0.01186 0.01539 0.01609 Eigenvalues --- 0.01755 0.01861 0.01990 0.02101 0.02110 Eigenvalues --- 0.02151 0.02165 0.02198 0.02200 0.02212 Eigenvalues --- 0.02220 0.02245 0.02254 0.02271 0.02274 Eigenvalues --- 0.02282 0.02298 0.02319 0.02402 0.02504 Eigenvalues --- 0.02525 0.02708 0.03600 0.03957 0.04434 Eigenvalues --- 0.04980 0.05256 0.05488 0.05596 0.05611 Eigenvalues --- 0.05722 0.05902 0.06716 0.06849 0.07101 Eigenvalues --- 0.08034 0.08347 0.08598 0.09335 0.12490 Eigenvalues --- 0.14431 0.15103 0.15677 0.15921 0.15960 Eigenvalues --- 0.15994 0.15999 0.16003 0.16008 0.16018 Eigenvalues --- 0.16048 0.16091 0.16206 0.16508 0.17263 Eigenvalues --- 0.18329 0.19264 0.21404 0.21981 0.22111 Eigenvalues --- 0.22867 0.22931 0.23248 0.23921 0.24169 Eigenvalues --- 0.24502 0.24801 0.24934 0.25030 0.25267 Eigenvalues --- 0.25865 0.26115 0.26411 0.27297 0.27444 Eigenvalues --- 0.28932 0.29566 0.30061 0.31873 0.32113 Eigenvalues --- 0.32802 0.33499 0.34214 0.34519 0.34568 Eigenvalues --- 0.34646 0.34667 0.35037 0.35104 0.35406 Eigenvalues --- 0.35489 0.35542 0.35606 0.35653 0.35726 Eigenvalues --- 0.35755 0.35981 0.36045 0.36078 0.36976 Eigenvalues --- 0.38157 0.40573 0.42269 0.42594 0.43140 Eigenvalues --- 0.43623 0.43961 0.44368 0.45925 0.46197 Eigenvalues --- 0.46762 0.46985 0.47604 0.47721 0.47839 Eigenvalues --- 0.48589 0.49860 0.50241 0.51137 0.52452 Eigenvalues --- 0.52791 0.53837 0.55866 0.56385 0.61215 Eigenvalues --- 0.64687 0.68497 1.29412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.06775397D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96143329D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84313 -0.00000 0.00000 -0.00004 -0.00004 -2.84316 D6 -0.75738 -0.00000 0.00000 -0.00004 -0.00004 -0.75742 D7 1.35581 -0.00000 0.00000 -0.00003 -0.00003 1.35578 D8 3.03742 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02798 0.00000 0.00000 0.00004 0.00004 -1.02794 D11 1.05837 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0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92635 0.00000 0.00000 0.00002 0.00002 -2.92633 D90 0.21688 0.00000 0.00000 0.00001 0.00001 0.21689 D91 0.22992 0.00000 0.00000 0.00001 0.00001 0.22993 D92 -2.91005 0.00000 0.00000 0.00001 0.00001 -2.91004 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00001 -0.00001 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 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-0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.710784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701315 2.596185 2 9 0 -3.549688 -0.999787 1.766532 3 9 0 -6.991860 -0.956886 -1.398977 4 8 0 -0.814837 0.236498 -1.265653 5 7 0 -2.119196 2.019128 0.700689 6 7 0 1.555774 -1.052679 0.249860 7 7 0 -1.848969 2.725762 -0.421590 8 7 0 -3.658784 3.572140 0.623545 9 7 0 8.633170 0.990276 -1.670474 10 6 0 -1.514150 -0.222359 -0.134593 11 6 0 -0.878713 -1.580846 0.288805 12 6 0 -1.367179 0.817522 1.004019 13 6 0 -2.998763 -0.433017 -0.467695 14 6 0 -0.818938 -2.561840 -0.886581 15 6 0 0.489500 -1.408392 0.897807 16 6 0 -3.943044 -0.806074 0.487341 17 6 0 -3.470914 -0.247503 -1.767024 18 6 0 2.659024 -0.984263 1.074835 19 6 0 -5.286138 -0.988397 0.208164 20 6 0 -4.810072 -0.419816 -2.100280 21 6 0 -3.203783 2.529755 1.300553 22 6 0 2.417580 -1.300374 2.383231 23 6 0 -5.695397 -0.787360 -1.100651 24 6 0 3.954077 -0.573983 0.498437 25 6 0 -2.799312 3.644580 -0.421953 26 6 0 5.152261 -0.726563 1.207354 27 6 0 3.990516 -0.017037 -0.785801 28 6 0 6.357694 -0.323875 0.655593 29 6 0 5.190552 0.387153 -1.349132 30 6 0 6.379761 0.236106 -0.627244 31 6 0 7.625964 0.652910 -1.204315 32 1 0 -1.530205 -1.997638 1.061657 33 1 0 -0.313028 1.081616 1.107502 34 1 0 -1.735185 0.429378 1.952611 35 1 0 -0.160310 -2.178843 -1.666840 36 1 0 -1.815089 -2.714629 -1.308521 37 1 0 -0.436380 -3.527057 -0.546721 38 1 0 -1.012729 1.183302 -1.366110 39 1 0 -2.758108 0.033308 -2.532459 40 1 0 -5.983041 -1.274850 0.985305 41 1 0 -5.163975 -0.273371 -3.113415 42 1 0 -3.613110 2.120638 2.212790 43 1 0 3.102492 -1.307201 3.218096 44 1 0 -2.866961 4.390547 -1.200569 45 1 0 5.152768 -1.174177 2.194908 46 1 0 3.064234 0.097097 -1.336130 47 1 0 7.280698 -0.446803 1.210505 48 1 0 5.210216 0.820036 -2.342825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755346 4.676626 0.000000 4 O 4.599896 4.266376 6.292659 0.000000 5 N 5.073724 3.506591 6.083429 2.957300 0.000000 6 N 2.560114 5.326241 8.705739 3.094924 4.810889 7 N 5.960644 4.643279 6.400508 2.824590 1.353463 8 N 7.159216 4.713898 5.975957 4.773218 2.188179 9 N 9.348039 12.813875 15.748229 9.486669 11.058677 10 C 3.851062 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107316 6.372479 2.392313 3.829916 12 C 3.663052 2.940644 6.368669 2.407090 1.449619 13 C 5.014791 2.369920 4.133587 2.419612 2.855131 14 C 3.920874 4.115339 6.398702 2.823899 5.019498 15 C 1.745048 4.151708 7.838993 3.014551 4.311850 16 C 5.234233 1.352251 3.588345 3.734385 3.369526 17 C 6.251296 3.613608 3.610504 2.745975 3.613083 18 C 2.534346 6.247143 9.962934 4.363009 5.656124 19 C 6.542561 2.333216 2.343797 4.864673 4.395146 20 C 7.400008 4.108183 2.353820 4.133915 4.586359 21 C 5.942843 3.576934 5.813231 4.189452 1.340487 22 C 1.715562 6.006576 10.146952 5.111247 5.867911 23 C 7.497672 3.587469 1.341101 4.989527 4.889828 24 C 3.981617 7.622064 11.115769 5.148925 6.606798 25 C 7.097822 5.188707 6.301232 4.032988 2.089253 26 C 4.705641 8.724176 12.422788 6.530659 7.789070 27 C 4.968938 8.020903 11.039560 4.835902 6.609403 28 C 6.079627 9.992360 13.521558 7.446502 8.794848 29 C 6.287200 9.382045 12.256431 6.007859 7.765149 30 C 6.759446 10.288418 13.446897 7.222866 8.784921 31 C 8.190484 11.681290 14.707484 8.451288 10.023160 32 H 2.775281 2.360269 6.080095 3.304465 4.075736 33 H 3.334531 3.904169 7.419213 2.568639 2.075252 34 H 3.346020 2.317231 6.386508 3.352830 2.059631 35 H 4.387966 4.966498 6.945142 2.534409 5.202441 36 H 4.787587 3.924980 5.467797 3.116327 5.151492 37 H 3.827549 4.629354 7.092702 3.850252 5.928581 38 H 5.212930 4.584266 6.350708 0.972466 2.488882 39 H 6.458433 4.491683 4.493319 2.328602 3.847718 40 H 6.948975 2.570444 2.608374 5.836208 5.085331 41 H 8.352825 5.191097 2.597624 4.752809 5.391996 42 H 5.822903 3.152812 5.825115 4.845605 2.128035 43 H 2.452447 6.815647 11.105675 6.150812 6.683400 44 H 8.043881 6.190760 6.756418 4.633743 3.130106 45 H 4.439303 8.714738 12.667091 7.041150 8.081543 46 H 4.898188 7.387396 10.111372 3.882214 5.891586 47 H 6.780265 10.858739 14.518108 8.493288 9.731327 48 H 7.108248 9.845532 12.366849 6.148340 8.026275 6 7 8 9 10 6 N 0.000000 7 N 5.130277 0.000000 8 N 6.979987 2.254793 0.000000 9 N 7.612547 10.697985 12.767955 0.000000 10 C 3.203384 2.980921 4.424076 10.334288 0.000000 11 C 2.491427 4.471345 5.864649 10.046162 1.558375 12 C 3.551066 2.430197 3.603350 10.353248 1.548997 13 C 4.652169 3.361850 4.203298 11.780251 1.536037 14 C 3.034521 5.407024 6.926104 10.127900 2.553816 15 C 1.297424 4.929552 6.487617 8.869557 2.546986 16 C 5.509466 4.205374 4.389546 12.885814 2.574307 17 C 5.475740 3.644338 4.509965 12.167591 2.548410 18 C 1.379284 6.027070 7.802511 6.864834 4.411190 19 C 6.842341 5.099578 4.859971 14.184201 3.864219 20 C 6.815253 4.634737 4.967937 13.523825 3.842657 21 C 6.049064 2.199935 1.323605 12.300831 3.533927 22 C 2.314160 6.502325 7.984991 7.766155 4.791665 23 C 7.380634 5.253395 5.111348 14.449655 4.328432 24 C 2.458210 6.738703 8.669581 5.389340 5.515965 25 C 6.440679 1.321884 1.355362 11.802787 4.085025 26 C 3.736022 7.974286 9.821110 4.831786 6.818803 27 C 2.841323 6.461825 8.566227 4.832345 5.546852 28 C 4.873829 8.820994 10.747548 3.509326 7.912055 29 C 4.223921 7.475580 9.609701 3.509791 6.841026 30 C 5.069628 8.599575 10.652041 2.595179 7.922545 31 C 6.470769 9.730557 11.798665 1.159993 9.244029 32 H 3.327947 4.961063 5.978731 10.940126 2.140769 33 H 2.963645 2.720377 4.198929 9.368028 2.164682 34 H 3.990773 3.305019 3.917091 10.997461 2.197735 35 H 2.808367 5.334545 7.110485 9.347118 2.829928 36 H 4.068580 5.512318 6.830487 11.091593 2.771296 37 H 3.275021 6.411615 7.883654 10.194403 3.500352 38 H 3.769374 1.992636 4.082509 9.652630 1.934926 39 H 5.246928 3.540001 4.826480 11.463857 2.713404 40 H 7.577861 5.922398 5.387611 15.027228 4.725770 41 H 7.554732 5.218236 5.569419 13.929828 4.711392 42 H 6.374983 3.227742 2.152822 12.896853 3.924981 43 H 3.356717 7.350447 8.732383 7.730777 5.807821 44 H 7.161916 2.101101 2.150388 12.001487 4.923952 45 H 4.091007 8.430890 10.131147 5.633758 7.126031 46 H 2.472407 5.646754 7.817622 5.650010 4.744190 47 H 5.836495 9.802027 11.669134 3.492050 8.899944 48 H 4.856338 7.560095 9.748466 3.492513 7.154018 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166988 3.088382 1.393891 3.838022 4.492073 17 C 3.567036 3.638497 1.394848 3.628266 4.912624 18 C 3.672784 4.411548 5.890147 4.293264 2.217670 19 C 4.447796 4.387820 2.448942 4.861076 5.831809 20 C 4.744607 4.798040 2.438513 4.689401 6.168571 21 C 4.829764 2.528396 3.456407 6.032858 5.414014 22 C 3.915461 4.551056 6.181979 4.770536 2.436318 23 C 5.075495 5.073338 2.792495 5.193694 6.529354 24 C 4.941010 5.523375 7.021059 5.352711 3.585949 25 C 5.612393 3.475148 4.082728 6.531264 6.171756 26 C 6.160047 6.702883 8.326533 6.588476 4.722505 27 C 5.225866 5.710065 7.008870 5.442153 4.126442 28 C 7.353917 7.816511 9.424276 7.674036 5.972482 29 C 6.587249 6.980428 8.277349 6.710029 5.511136 30 C 7.538296 7.938145 9.403717 7.727679 6.302803 31 C 8.919003 9.261774 10.705450 9.041678 7.719909 32 H 1.093370 2.820466 2.635075 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184147 2.624532 34 H 2.746414 1.088995 2.863255 4.224677 3.072334 35 H 2.167545 4.191447 3.541564 1.090542 2.755587 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163677 4.706012 4.018101 1.092474 2.726290 38 H 3.224472 2.424241 2.713664 3.780687 3.754849 39 H 3.754618 3.880252 2.130405 3.633743 4.938845 40 H 5.160708 5.067993 3.424296 5.641654 6.474509 41 H 5.625661 5.706047 3.422494 5.392145 7.024241 42 H 4.987948 2.864165 3.752809 6.272089 5.569079 43 H 4.950316 5.421674 7.181544 5.813786 3.495956 44 H 6.467526 4.458257 4.880701 7.254562 7.021162 45 H 6.338562 6.920606 8.607336 6.861665 4.845967 46 H 4.582874 5.062877 6.147774 4.727691 3.726423 47 H 8.289244 8.742250 10.415559 8.629904 6.866062 48 H 7.054416 7.379939 8.513143 7.064590 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796700 0.000000 19 C 1.383865 2.783043 7.992292 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512204 4.146632 6.838990 4.231656 4.779728 22 C 6.655544 7.280627 1.367524 8.010962 8.550801 23 C 2.364913 2.384077 8.635269 1.385968 1.384972 24 C 7.900539 7.769775 1.475712 9.254057 9.142615 25 C 4.684364 4.172359 7.311634 5.295831 4.835210 26 C 9.124106 9.134308 2.510020 10.489380 10.501553 27 C 8.073713 7.529200 2.484022 9.380182 8.907325 28 C 10.313391 10.123065 3.780481 11.671358 11.503175 29 C 9.392498 8.694736 3.763646 10.680747 10.061208 30 C 10.434977 9.928181 4.269690 11.759698 11.305416 31 C 11.782711 11.147560 5.704853 13.092416 12.514331 32 H 2.751628 3.851074 4.310074 3.981715 4.821296 33 H 4.138236 4.472327 3.619671 5.461281 5.724297 34 H 2.923696 4.160121 4.698718 4.202671 5.157710 35 H 4.564435 3.834086 4.110042 5.586315 4.990224 36 H 3.375781 3.006443 5.356514 4.162739 3.855253 37 H 4.557381 4.631740 4.321663 5.525830 5.585487 38 H 3.997455 2.872388 4.913077 5.045458 4.186742 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413455 4.633275 7.090488 4.060006 5.146766 43 H 7.572829 8.317696 2.212357 8.917984 9.575032 44 H 5.568830 4.711383 8.037572 6.063825 5.265429 45 H 9.262023 9.535383 2.740326 10.627907 10.875471 46 H 7.296760 6.558398 2.673253 8.561065 7.928166 47 H 11.252752 11.158072 4.654797 12.618374 12.535898 48 H 9.717832 8.765456 4.630818 10.952234 10.099616 21 22 23 24 25 21 C 0.000000 22 C 6.887801 0.000000 23 C 4.793451 8.844264 0.000000 24 C 7.842929 2.537896 9.783403 0.000000 25 C 2.091282 7.716060 5.337606 8.015713 0.000000 26 C 8.968599 3.031571 11.090639 1.400532 9.218950 27 C 7.911824 3.763489 9.721597 1.400280 7.722796 28 C 9.999051 4.411665 12.189184 2.421699 10.037952 29 C 9.059605 4.946480 10.951946 2.422017 8.678042 30 C 10.040993 5.207937 12.127697 2.794163 9.793631 31 C 11.272991 6.619144 13.399395 4.229348 10.874215 32 H 4.832725 4.221106 4.846564 5.693976 5.970457 33 H 3.238957 3.841560 6.110558 4.617375 3.884536 34 H 2.644531 4.519174 5.146468 5.957269 4.136235 35 H 6.343425 4.880604 5.735328 4.918555 6.513550 36 H 6.019909 5.791773 4.337554 6.413325 6.495709 37 H 6.910565 4.657019 5.955673 5.393433 7.551913 38 H 3.704693 5.656255 5.087373 5.588716 3.184525 39 H 4.595961 7.261575 3.369160 7.389761 4.182967 40 H 4.722148 8.516177 2.161388 9.973694 6.026384 41 H 5.584173 9.420607 2.144251 9.811968 5.309044 42 H 1.080325 6.935531 4.875579 8.213544 3.150641 43 H 7.626815 1.079885 9.814513 2.942678 8.520644 44 H 3.135539 8.553162 5.900911 8.605797 1.080410 45 H 9.184276 2.744566 11.344295 2.162199 9.659397 46 H 7.222046 4.025510 8.807318 2.146580 6.913864 47 H 10.899190 5.074819 13.184706 3.404353 11.000496 48 H 9.326989 5.884774 11.093202 3.404988 8.707487 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073742 7.527796 8.391040 33 H 5.757505 4.828263 6.832141 6.066855 6.965461 34 H 7.023427 6.362534 8.230695 7.672622 8.517356 35 H 6.212368 4.762247 7.163726 5.942811 7.048777 36 H 7.669811 6.423028 8.738869 7.661704 8.736506 37 H 6.492492 5.654628 7.606930 6.901252 7.786377 38 H 6.948194 5.177840 7.789865 6.254186 7.489460 39 H 8.782798 6.971175 9.663804 8.044046 9.336574 40 H 11.151003 10.207387 12.381712 11.535209 12.558749 41 H 11.193711 9.449244 12.122575 10.524506 11.819410 42 H 9.270878 8.448451 10.383517 9.653845 10.558159 43 H 2.929467 4.299338 4.257898 5.300039 5.282890 44 H 9.812789 8.162342 10.524513 8.998487 10.153322 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279847 3.311409 0.000000 34 H 9.881663 2.593496 1.778245 0.000000 35 H 8.298121 3.058454 4.283794 4.731117 0.000000 36 H 10.024203 2.492585 4.743926 4.530579 1.775881 37 H 9.105270 2.474359 4.898116 4.856638 1.774419 38 H 8.656471 4.034875 2.572680 3.479117 3.481534 39 H 10.486983 4.306990 4.508513 4.617260 3.520152 40 H 13.918179 4.511762 6.141410 4.678071 6.461832 41 H 12.964768 5.797294 6.571440 6.157522 5.546176 42 H 11.838395 4.756449 3.632047 2.540601 6.742321 43 H 6.622805 5.156434 4.671919 5.293419 5.938707 44 H 11.138735 6.907496 4.774808 5.187901 7.120411 45 H 4.583630 6.828211 6.012152 7.076298 6.644640 46 H 4.597356 5.589827 4.283283 5.827576 3.960676 47 H 2.675805 8.947583 7.746699 9.088705 8.163802 48 H 2.675812 8.059967 6.517623 8.175695 6.188117 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980071 4.815710 0.000000 39 H 3.152534 4.691458 2.393576 0.000000 40 H 4.970556 6.179400 6.022928 4.948347 0.000000 41 H 4.520224 6.286855 4.733690 2.493945 4.298062 42 H 6.245985 7.042938 4.522069 5.254081 4.318870 43 H 6.830353 5.623631 6.644742 8.319404 9.355924 44 H 7.183426 8.308050 3.708369 4.557555 6.825300 45 H 7.949719 6.655160 7.500127 9.294513 11.201763 46 H 5.631550 5.100192 4.219285 5.944320 9.440576 47 H 9.706794 8.492885 8.836125 10.724640 13.291469 48 H 7.932122 7.348964 6.309594 8.009313 11.863979 41 42 43 44 45 41 H 0.000000 42 H 6.041931 0.000000 43 H 10.463810 7.606578 0.000000 44 H 5.539619 4.166563 9.360732 0.000000 45 H 11.637222 9.364653 2.295265 10.334963 0.000000 46 H 8.426115 7.827929 4.765972 7.323330 4.294920 47 H 13.175593 11.237054 4.714670 11.497314 2.454834 48 H 10.460077 10.014803 6.315970 8.904723 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627177 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9285733365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8864564650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000002 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000522 -0.000003407 -0.000002202 2 9 0.000000368 -0.000002287 -0.000000392 3 9 -0.000000390 0.000002028 0.000000439 4 8 -0.000000382 0.000001653 0.000000523 5 7 0.000000303 -0.000000968 0.000003354 6 7 -0.000000085 -0.000000655 -0.000001571 7 7 -0.000000140 0.000000678 0.000004434 8 7 0.000000330 -0.000000621 0.000005357 9 7 -0.000000347 0.000001924 -0.000000607 10 6 0.000000049 0.000000203 0.000000237 11 6 0.000000102 -0.000000454 -0.000001726 12 6 0.000000222 -0.000001118 0.000001511 13 6 -0.000000225 0.000000544 0.000000349 14 6 -0.000000299 0.000001179 -0.000003041 15 6 0.000000270 -0.000001065 -0.000002066 16 6 0.000000343 -0.000000519 -0.000000224 17 6 -0.000000439 0.000002371 0.000000592 18 6 0.000000245 -0.000001336 -0.000001683 19 6 -0.000000090 -0.000000154 -0.000000038 20 6 -0.000000338 0.000002889 0.000000601 21 6 0.000000571 -0.000001988 0.000004252 22 6 0.000000556 -0.000003338 -0.000002196 23 6 -0.000000287 0.000001536 0.000000586 24 6 0.000000055 -0.000000830 -0.000001653 25 6 -0.000000058 0.000000840 0.000005386 26 6 0.000000275 -0.000001747 -0.000002059 27 6 -0.000000199 0.000000840 -0.000000755 28 6 0.000000196 -0.000001004 -0.000001882 29 6 -0.000000236 0.000001571 -0.000000518 30 6 -0.000000092 0.000000558 -0.000000997 31 6 -0.000000288 0.000001403 -0.000000685 32 1 0.000000191 -0.000001413 -0.000002185 33 1 0.000000233 -0.000001468 0.000001641 34 1 0.000000476 -0.000002587 0.000001039 35 1 -0.000000440 0.000002176 -0.000002698 36 1 -0.000000414 0.000001739 -0.000003067 37 1 -0.000000218 0.000000679 -0.000004424 38 1 -0.000000211 0.000001738 0.000001926 39 1 -0.000000558 0.000003376 0.000000810 40 1 0.000000218 -0.000001181 -0.000000175 41 1 -0.000000756 0.000004235 0.000000956 42 1 0.000000463 -0.000002947 0.000003801 43 1 0.000000726 -0.000004356 -0.000002329 44 1 -0.000000129 0.000001639 0.000006574 45 1 0.000000463 -0.000003080 -0.000002585 46 1 -0.000000308 0.000001634 -0.000000444 47 1 0.000000248 -0.000001813 -0.000002173 48 1 -0.000000496 0.000002907 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000073 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 100 138 139 145 DE= 2.09D-11 DEPred=-7.71D-11 R=-2.71D-01 Trust test=-2.71D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00296 0.00386 0.00448 0.00472 0.00627 Eigenvalues --- 0.00785 0.01017 0.01187 0.01538 0.01602 Eigenvalues --- 0.01726 0.01862 0.01993 0.02101 0.02110 Eigenvalues --- 0.02151 0.02165 0.02198 0.02200 0.02213 Eigenvalues --- 0.02221 0.02245 0.02254 0.02267 0.02273 Eigenvalues --- 0.02282 0.02295 0.02317 0.02407 0.02498 Eigenvalues --- 0.02523 0.02706 0.03622 0.03956 0.04445 Eigenvalues --- 0.04976 0.05255 0.05490 0.05597 0.05611 Eigenvalues --- 0.05723 0.05899 0.06714 0.06843 0.07094 Eigenvalues --- 0.08034 0.08361 0.08604 0.09337 0.12448 Eigenvalues --- 0.14453 0.15120 0.15688 0.15932 0.15960 Eigenvalues --- 0.15994 0.16000 0.16003 0.16008 0.16018 Eigenvalues --- 0.16048 0.16096 0.16221 0.16510 0.17291 Eigenvalues --- 0.18373 0.19255 0.21380 0.21986 0.22080 Eigenvalues --- 0.22870 0.22919 0.23252 0.23935 0.24154 Eigenvalues --- 0.24507 0.24798 0.24928 0.25027 0.25266 Eigenvalues --- 0.25862 0.26115 0.26434 0.27291 0.27448 Eigenvalues --- 0.28948 0.29586 0.30072 0.31879 0.32133 Eigenvalues --- 0.32826 0.33503 0.34252 0.34519 0.34568 Eigenvalues --- 0.34648 0.34665 0.35035 0.35101 0.35406 Eigenvalues --- 0.35488 0.35542 0.35604 0.35653 0.35726 Eigenvalues --- 0.35751 0.35984 0.36050 0.36091 0.36965 Eigenvalues --- 0.38218 0.40569 0.42263 0.42593 0.43133 Eigenvalues --- 0.43639 0.43965 0.44476 0.45927 0.46164 Eigenvalues --- 0.46761 0.46988 0.47607 0.47726 0.47846 Eigenvalues --- 0.48612 0.49875 0.50222 0.51114 0.52451 Eigenvalues --- 0.52833 0.53848 0.55931 0.56434 0.61241 Eigenvalues --- 0.64771 0.68311 1.29511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.94499956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66575 0.33425 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 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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=-2.232002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701301 2.596192 2 9 0 -3.549691 -0.999813 1.766526 3 9 0 -6.991857 -0.956877 -1.398988 4 8 0 -0.814833 0.236499 -1.265642 5 7 0 -2.119199 2.019126 0.700696 6 7 0 1.555775 -1.052687 0.249861 7 7 0 -1.848951 2.725769 -0.421571 8 7 0 -3.658787 3.572136 0.623534 9 7 0 8.633164 0.990277 -1.670488 10 6 0 -1.514150 -0.222361 -0.134586 11 6 0 -0.878713 -1.580848 0.288812 12 6 0 -1.367187 0.817518 1.004030 13 6 0 -2.998762 -0.433019 -0.467694 14 6 0 -0.818939 -2.561841 -0.886575 15 6 0 0.489501 -1.408393 0.897812 16 6 0 -3.943045 -0.806087 0.487337 17 6 0 -3.470911 -0.247492 -1.767022 18 6 0 2.659025 -0.984263 1.074835 19 6 0 -5.286138 -0.988407 0.208155 20 6 0 -4.810068 -0.419801 -2.100282 21 6 0 -3.203799 2.529746 1.300543 22 6 0 2.417581 -1.300364 2.383234 23 6 0 -5.695395 -0.787355 -1.100658 24 6 0 3.954077 -0.573986 0.498434 25 6 0 -2.799294 3.644586 -0.421946 26 6 0 5.152261 -0.726551 1.207354 27 6 0 3.990516 -0.017054 -0.785811 28 6 0 6.357693 -0.323862 0.655590 29 6 0 5.190551 0.387136 -1.349145 30 6 0 6.379759 0.236104 -0.627253 31 6 0 7.625960 0.652911 -1.204326 32 1 0 -1.530203 -1.997641 1.061664 33 1 0 -0.313037 1.081611 1.107524 34 1 0 -1.735203 0.429371 1.952617 35 1 0 -0.160312 -2.178844 -1.666834 36 1 0 -1.815090 -2.714630 -1.308514 37 1 0 -0.436381 -3.527059 -0.546717 38 1 0 -1.012717 1.183306 -1.366093 39 1 0 -2.758103 0.033328 -2.532453 40 1 0 -5.983042 -1.274868 0.985292 41 1 0 -5.163970 -0.273345 -3.113416 42 1 0 -3.613144 2.120621 2.212768 43 1 0 3.102494 -1.307183 3.218099 44 1 0 -2.866928 4.390560 -1.200558 45 1 0 5.152769 -1.174153 2.194914 46 1 0 3.064233 0.097068 -1.336142 47 1 0 7.280696 -0.446779 1.210505 48 1 0 5.210214 0.820008 -2.342842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599887 4.266376 6.292659 0.000000 5 N 5.073715 3.506607 6.083425 2.957298 0.000000 6 N 2.560114 5.326243 8.705740 3.094921 4.810896 7 N 5.960626 4.643302 6.400524 2.824592 1.353463 8 N 7.159211 4.713922 5.975944 4.773210 2.188179 9 N 9.348039 12.813879 15.748219 9.486661 11.058678 10 C 3.851057 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107309 6.372483 2.392313 3.829917 12 C 3.663043 2.940649 6.368664 2.407091 1.449619 13 C 5.014791 2.369919 4.133587 2.419612 2.855132 14 C 3.920879 4.115324 6.398703 2.823901 5.019498 15 C 1.745048 4.151708 7.838997 3.014546 4.311850 16 C 5.234235 1.352251 3.588345 3.734385 3.369534 17 C 6.251297 3.613608 3.610504 2.745975 3.613075 18 C 2.534346 6.247147 9.962936 4.363002 5.656125 19 C 6.542565 2.333216 2.343797 4.864673 4.395150 20 C 7.400012 4.108183 2.353820 4.133915 4.586351 21 C 5.942842 3.576950 5.813209 4.189444 1.340487 22 C 1.715562 6.006580 10.146956 5.111238 5.867906 23 C 7.497678 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622069 11.115768 5.148918 6.606801 25 C 7.097808 5.188734 6.301243 4.032985 2.089253 26 C 4.705641 8.724180 12.422789 6.530650 7.789068 27 C 4.968938 8.020908 11.039555 4.835897 6.609413 28 C 6.079628 9.992365 13.521556 7.446494 8.794846 29 C 6.287200 9.382050 12.256424 6.007853 7.765158 30 C 6.759447 10.288423 13.446891 7.222859 8.784925 31 C 8.190484 11.681294 14.707477 8.451280 10.023162 32 H 2.775282 2.360259 6.080104 3.304466 4.075737 33 H 3.334512 3.904170 7.419210 2.568644 2.075251 34 H 3.346021 2.317232 6.386497 3.352830 2.059631 35 H 4.387970 4.966485 6.945139 2.534410 5.202441 36 H 4.787592 3.924961 5.467797 3.116331 5.151491 37 H 3.827559 4.629338 7.092706 3.850253 5.928581 38 H 5.212913 4.584272 6.350715 0.972466 2.488878 39 H 6.458433 4.491683 4.493319 2.328602 3.847706 40 H 6.948980 2.570443 2.608375 5.836208 5.085339 41 H 8.352830 5.191097 2.597624 4.752810 5.391985 42 H 5.822911 3.152819 5.825073 4.845595 2.128035 43 H 2.452447 6.815652 11.105680 6.150800 6.683392 44 H 8.043864 6.190790 6.756441 4.633740 3.130106 45 H 4.439304 8.714742 12.667095 7.041141 8.081536 46 H 4.898188 7.387401 10.111365 3.882212 5.891603 47 H 6.780266 10.858743 14.518107 8.493278 9.731322 48 H 7.108248 9.845537 12.366839 6.148336 8.026288 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.979992 2.254793 0.000000 9 N 7.612547 10.697965 12.767952 0.000000 10 C 3.203386 2.980927 4.424073 10.334286 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551077 2.430197 3.603350 10.353256 1.548997 13 C 4.652170 3.361865 4.203294 11.780246 1.536037 14 C 3.034518 5.407030 6.926099 10.127898 2.553815 15 C 1.297424 4.929546 6.487618 8.869557 2.546985 16 C 5.509467 4.205395 4.389555 12.885812 2.574306 17 C 5.475740 3.644348 4.509946 12.167581 2.548410 18 C 1.379284 6.027057 7.802512 6.864834 4.411189 19 C 6.842342 5.099599 4.859976 14.184198 3.864219 20 C 6.815253 4.634748 4.967915 13.523813 3.842657 21 C 6.049075 2.199935 1.323606 12.300840 3.533922 22 C 2.314160 6.502305 7.984989 7.766155 4.791661 23 C 7.380635 5.253412 5.111338 14.449647 4.328432 24 C 2.458210 6.738689 8.669584 5.389341 5.515964 25 C 6.440678 1.321884 1.355362 11.802767 4.085028 26 C 3.736023 7.974264 9.821106 4.831787 6.818801 27 C 2.841322 6.461820 8.566234 4.832345 5.546854 28 C 4.873829 8.820971 10.747544 3.509326 7.912053 29 C 4.223920 7.475572 9.609707 3.509790 6.841027 30 C 5.069628 8.599558 10.652041 2.595179 7.922544 31 C 6.470769 9.730538 11.798663 1.159993 9.244028 32 H 3.327947 4.961068 5.978733 10.940126 2.140769 33 H 2.963659 2.720372 4.198929 9.368042 2.164683 34 H 3.990791 3.305019 3.917092 10.997479 2.197734 35 H 2.808363 5.334549 7.110477 9.347115 2.829927 36 H 4.068578 5.512328 6.830481 11.091591 2.771296 37 H 3.275017 6.411620 7.883652 10.194402 3.500352 38 H 3.769366 1.992637 4.082501 9.652613 1.934927 39 H 5.246927 3.540003 4.826453 11.463844 2.713404 40 H 7.577862 5.922421 5.387623 15.027226 4.725769 41 H 7.554732 5.218243 5.569389 13.929813 4.711392 42 H 6.374999 3.227743 2.152822 12.896876 3.924973 43 H 3.356717 7.350423 8.732379 7.730778 5.807817 44 H 7.161910 2.101101 2.150388 12.001453 4.923956 45 H 4.091008 8.430864 10.131141 5.633759 7.126028 46 H 2.472405 5.646759 7.817636 5.650009 4.744193 47 H 5.836496 9.802000 11.669127 3.492051 8.899941 48 H 4.856337 7.560094 9.748476 3.492512 7.154020 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838013 4.492073 17 C 3.567041 3.638493 1.394848 3.628272 4.912626 18 C 3.672784 4.411555 5.890146 4.293264 2.217670 19 C 4.447796 4.387819 2.448942 4.861070 5.831811 20 C 4.744613 4.798034 2.438513 4.689406 6.168574 21 C 4.829763 2.528396 3.456397 6.032852 5.414018 22 C 3.915461 4.551055 6.181978 4.770539 2.436318 23 C 5.075498 5.073334 2.792495 5.193694 6.529357 24 C 4.941010 5.523384 7.021058 5.352710 3.585949 25 C 5.612395 3.475148 4.082738 6.531266 6.171753 26 C 6.160048 6.702887 8.326531 6.588479 4.722505 27 C 5.225864 5.710080 7.008868 5.442145 4.126441 28 C 7.353918 7.816516 9.424273 7.674038 5.972483 29 C 6.587247 6.980443 8.277346 6.710022 5.511135 30 C 7.538296 7.938154 9.403714 7.727677 6.302803 31 C 8.919002 9.261783 10.705446 9.041676 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184150 2.624531 34 H 2.746416 1.088995 2.863250 4.224677 3.072344 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424238 2.713670 3.780689 3.754840 39 H 3.754625 3.880246 2.130405 3.633755 4.938846 40 H 5.160706 5.067992 3.424296 5.641644 6.474511 41 H 5.625668 5.706041 3.422494 5.392155 7.024245 42 H 4.987945 2.864166 3.752788 6.272078 5.569088 43 H 4.950316 5.421670 7.181543 5.813790 3.495956 44 H 6.467529 4.458257 4.880716 7.254566 7.021155 45 H 6.338565 6.920606 8.607335 6.861672 4.845969 46 H 4.582871 5.062898 6.147773 4.727677 3.726420 47 H 8.289246 8.742252 10.415556 8.629909 6.866063 48 H 7.054413 7.379957 8.513139 7.064580 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796698 0.000000 19 C 1.383865 2.783043 7.992294 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512203 4.146607 6.838999 4.231648 4.779700 22 C 6.655547 7.280626 1.367524 8.010966 8.550802 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900540 7.769771 1.475712 9.254058 9.142611 25 C 4.684384 4.172358 7.311624 5.295852 4.835211 26 C 9.124108 9.134304 2.510020 10.489382 10.501550 27 C 8.073714 7.529194 2.484021 9.380181 8.907318 28 C 10.313391 10.123060 3.780481 11.671359 11.503170 29 C 9.392498 8.694728 3.763646 10.680745 10.061199 30 C 10.434977 9.928174 4.269690 11.759697 11.305408 31 C 11.782710 11.147551 5.704853 13.092413 12.514321 32 H 2.751628 3.851082 4.310075 3.981718 4.821306 33 H 4.138235 4.472326 3.619676 5.461279 5.724294 34 H 2.923690 4.160113 4.698734 4.202663 5.157700 35 H 4.564426 3.834087 4.110041 5.586307 4.990224 36 H 3.375768 3.006451 5.356513 4.162729 3.855260 37 H 4.557373 4.631747 4.321664 5.525824 5.585495 38 H 3.997462 2.872393 4.913062 5.045465 4.186748 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413439 4.633240 7.090508 4.059979 5.146724 43 H 7.572831 8.317694 2.212357 8.917989 9.575033 44 H 5.568856 4.711390 8.037555 6.063854 5.265441 45 H 9.262025 9.535381 2.740327 10.627911 10.875471 46 H 7.296760 6.558391 2.673253 8.561064 7.928158 47 H 11.252753 11.158066 4.654797 12.618375 12.535893 48 H 9.717831 8.765446 4.630818 10.952230 10.099604 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793431 8.844268 0.000000 24 C 7.842941 2.537896 9.783401 0.000000 25 C 2.091282 7.716045 5.337617 8.015702 0.000000 26 C 8.968606 3.031572 11.090639 1.400532 9.218931 27 C 7.911840 3.763489 9.721592 1.400280 7.722792 28 C 9.999058 4.411665 12.189182 2.421699 10.037932 29 C 9.059620 4.946480 10.951940 2.422017 8.678035 30 C 10.041004 5.207938 12.127692 2.794163 9.793616 31 C 11.273000 6.619144 13.399388 4.229348 10.874197 32 H 4.832724 4.221108 4.846571 5.693976 5.970463 33 H 3.238959 3.841551 6.110555 4.617386 3.884533 34 H 2.644532 4.519185 5.146458 5.957288 4.136236 35 H 6.343419 4.880606 5.735324 4.918552 6.513548 36 H 6.019898 5.791776 4.337553 6.413323 6.495714 37 H 6.910561 4.657025 5.955675 5.393431 7.551915 38 H 3.704684 5.656237 5.087380 5.588701 3.184521 39 H 4.595933 7.261572 3.369160 7.389755 4.182956 40 H 4.722147 8.516183 2.161388 9.973696 6.026409 41 H 5.584140 9.420608 2.144251 9.811964 5.309038 42 H 1.080325 6.935549 4.875540 8.213567 3.150641 43 H 7.626820 1.079885 9.814517 2.942678 8.520625 44 H 3.135540 8.553141 5.900933 8.605777 1.080410 45 H 9.184279 2.744566 11.344297 2.162199 9.659374 46 H 7.222067 4.025510 8.807312 2.146580 6.913869 47 H 10.899195 5.074819 13.184704 3.404353 11.000471 48 H 9.327007 5.884774 11.093194 3.404988 8.707485 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149327 8.073744 7.527795 8.391040 33 H 5.757508 4.828286 6.832147 6.066877 6.965475 34 H 7.023442 6.362557 8.230711 7.672645 8.517375 35 H 6.212370 4.762237 7.163728 5.942803 7.048775 36 H 7.669813 6.423021 8.738871 7.661697 8.736504 37 H 6.492497 5.654618 7.606934 6.901244 7.786375 38 H 6.948175 5.177830 7.789846 6.254175 7.489444 39 H 8.782792 6.971166 9.663795 8.044035 9.336564 40 H 11.151006 10.207387 12.381714 11.535208 12.558749 41 H 11.193707 9.449235 12.122569 10.524495 11.819400 42 H 9.270899 8.448477 10.383539 9.653871 10.558183 43 H 2.929467 4.299339 4.257898 5.300039 5.282891 44 H 9.812760 8.162329 10.524481 8.998470 10.153295 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279861 3.311403 0.000000 34 H 9.881681 2.593494 1.778245 0.000000 35 H 8.298118 3.058454 4.283801 4.731120 0.000000 36 H 10.024201 2.492585 4.743928 4.530574 1.775881 37 H 9.105269 2.474359 4.898118 4.856639 1.774419 38 H 8.656455 4.034875 2.572678 3.479114 3.481535 39 H 10.486971 4.307000 4.508512 4.617253 3.520159 40 H 13.918178 4.511763 6.141408 4.678064 6.461821 41 H 12.964755 5.797305 6.571437 6.157511 5.546181 42 H 11.838418 4.756445 3.632053 2.540604 6.742311 43 H 6.622806 5.156436 4.671907 5.293428 5.938710 44 H 11.138704 6.907503 4.774803 5.187902 7.120411 45 H 4.583630 6.828214 6.012147 7.076309 6.644647 46 H 4.597356 5.589824 4.283314 5.827602 3.960660 47 H 2.675805 8.947585 7.746700 9.088719 8.163806 48 H 2.675811 8.059965 6.517650 8.175719 6.188105 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152550 4.691471 2.393579 0.000000 40 H 4.970542 6.179390 6.022936 4.948347 0.000000 41 H 4.520237 6.286868 4.733695 2.493945 4.298062 42 H 6.245965 7.042930 4.522060 5.254046 4.318850 43 H 6.830357 5.623639 6.644721 8.319400 9.355931 44 H 7.183436 8.308054 3.708366 4.557550 6.825333 45 H 7.949726 6.655171 7.500106 9.294509 11.201768 46 H 5.631537 5.100175 4.219281 5.944310 9.440575 47 H 9.706799 8.492893 8.836104 10.724632 13.291471 48 H 7.932112 7.348951 6.309587 8.009301 11.863977 41 42 43 44 45 41 H 0.000000 42 H 6.041884 0.000000 43 H 10.463811 7.606597 0.000000 44 H 5.539624 4.166563 9.360705 0.000000 45 H 11.637221 9.364672 2.295263 10.334931 0.000000 46 H 8.426104 7.827956 4.765973 7.323328 4.294920 47 H 13.175587 11.237074 4.714669 11.497276 2.454834 48 H 10.460062 10.014830 6.315971 8.904711 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627177 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9286617970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8865449210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000559 -0.000003531 -0.000002282 2 9 0.000000394 -0.000002239 -0.000000359 3 9 -0.000000331 0.000001992 0.000000464 4 8 -0.000000278 0.000001673 0.000000580 5 7 0.000000177 -0.000000784 0.000003344 6 7 0.000000073 -0.000000231 -0.000001613 7 7 -0.000000146 0.000000481 0.000003937 8 7 0.000000351 -0.000000750 0.000005768 9 7 -0.000000429 0.000001894 -0.000000492 10 6 0.000000022 0.000000182 0.000000132 11 6 0.000000031 -0.000000402 -0.000001784 12 6 0.000000267 -0.000001362 0.000001532 13 6 -0.000000091 0.000000682 0.000000295 14 6 -0.000000275 0.000001159 -0.000003060 15 6 0.000000148 -0.000001281 -0.000001825 16 6 0.000000091 -0.000000564 -0.000000011 17 6 -0.000000458 0.000002367 0.000000508 18 6 0.000000298 -0.000001560 -0.000001779 19 6 -0.000000038 -0.000000125 0.000000002 20 6 -0.000000454 0.000002840 0.000000672 21 6 0.000000344 -0.000001625 0.000004292 22 6 0.000000514 -0.000003247 -0.000002220 23 6 -0.000000254 0.000001586 0.000000400 24 6 0.000000110 -0.000000792 -0.000001541 25 6 0.000000053 0.000000582 0.000005495 26 6 0.000000165 -0.000001797 -0.000002063 27 6 -0.000000179 0.000000880 -0.000000723 28 6 0.000000141 -0.000001180 -0.000001613 29 6 -0.000000480 0.000001671 -0.000000647 30 6 -0.000000279 0.000000567 -0.000000966 31 6 0.000000122 0.000001478 -0.000000988 32 1 0.000000190 -0.000001404 -0.000002150 33 1 0.000000318 -0.000001484 0.000001606 34 1 0.000000468 -0.000002574 0.000001119 35 1 -0.000000437 0.000002170 -0.000002712 36 1 -0.000000374 0.000001742 -0.000003040 37 1 -0.000000217 0.000000703 -0.000004421 38 1 -0.000000282 0.000001792 0.000001907 39 1 -0.000000556 0.000003346 0.000000795 40 1 0.000000206 -0.000001139 -0.000000176 41 1 -0.000000704 0.000004175 0.000000954 42 1 0.000000640 -0.000002799 0.000003735 43 1 0.000000709 -0.000004374 -0.000002323 44 1 -0.000000176 0.000001610 0.000006525 45 1 0.000000500 -0.000003105 -0.000002660 46 1 -0.000000286 0.000001683 -0.000000450 47 1 0.000000321 -0.000001869 -0.000002168 48 1 -0.000000487 0.000002961 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006525 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000108 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 138 139 146 DE= -5.91D-11 DEPred=-2.23D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00296 0.00338 0.00447 0.00538 0.00694 Eigenvalues --- 0.00880 0.01002 0.01187 0.01548 0.01639 Eigenvalues --- 0.01774 0.01866 0.01992 0.02102 0.02111 Eigenvalues --- 0.02151 0.02165 0.02198 0.02199 0.02213 Eigenvalues --- 0.02221 0.02244 0.02254 0.02270 0.02282 Eigenvalues --- 0.02283 0.02295 0.02322 0.02409 0.02496 Eigenvalues --- 0.02535 0.02713 0.03613 0.03964 0.04435 Eigenvalues --- 0.04969 0.05263 0.05488 0.05593 0.05611 Eigenvalues --- 0.05723 0.05897 0.06712 0.06854 0.07151 Eigenvalues --- 0.07958 0.08355 0.08600 0.09336 0.12474 Eigenvalues --- 0.14454 0.15124 0.15705 0.15922 0.15961 Eigenvalues --- 0.15995 0.15999 0.16003 0.16008 0.16018 Eigenvalues --- 0.16048 0.16094 0.16212 0.16514 0.17275 Eigenvalues --- 0.18382 0.19319 0.21520 0.21986 0.22181 Eigenvalues --- 0.22877 0.22958 0.23237 0.23921 0.24187 Eigenvalues --- 0.24510 0.24806 0.24944 0.25031 0.25275 Eigenvalues --- 0.25874 0.26129 0.26423 0.27298 0.27446 Eigenvalues --- 0.28933 0.29588 0.30078 0.31873 0.32160 Eigenvalues --- 0.32815 0.33514 0.34246 0.34519 0.34568 Eigenvalues --- 0.34648 0.34666 0.35044 0.35106 0.35406 Eigenvalues --- 0.35489 0.35542 0.35608 0.35652 0.35725 Eigenvalues --- 0.35754 0.35972 0.36049 0.36087 0.36993 Eigenvalues --- 0.38136 0.40564 0.42254 0.42593 0.43149 Eigenvalues --- 0.43648 0.43964 0.44409 0.45926 0.46173 Eigenvalues --- 0.46760 0.46990 0.47605 0.47724 0.47843 Eigenvalues --- 0.48621 0.49900 0.50201 0.51049 0.52405 Eigenvalues --- 0.52807 0.53844 0.55886 0.56393 0.61236 Eigenvalues --- 0.64694 0.67877 1.29398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.97572593D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95926725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 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0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-8.265643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701364 2.596177 2 9 0 -3.549682 -0.999729 1.766553 3 9 0 -6.991868 -0.956885 -1.398942 4 8 0 -0.814842 0.236473 -1.265677 5 7 0 -2.119166 2.019136 0.700663 6 7 0 1.555767 -1.052681 0.249860 7 7 0 -1.848948 2.725756 -0.421626 8 7 0 -3.658761 3.572140 0.623507 9 7 0 8.633155 0.990343 -1.670435 10 6 0 -1.514146 -0.222365 -0.134603 11 6 0 -0.878720 -1.580853 0.288805 12 6 0 -1.367152 0.817528 1.003995 13 6 0 -2.998764 -0.433015 -0.467690 14 6 0 -0.818952 -2.561857 -0.886572 15 6 0 0.489495 -1.408407 0.897805 16 6 0 -3.943043 -0.806044 0.487359 17 6 0 -3.470920 -0.247531 -1.767022 18 6 0 2.659020 -0.984281 1.074834 19 6 0 -5.286139 -0.988365 0.208193 20 6 0 -4.810080 -0.419845 -2.100267 21 6 0 -3.203753 2.529765 1.300525 22 6 0 2.417580 -1.300420 2.383224 23 6 0 -5.695403 -0.787358 -1.100625 24 6 0 3.954069 -0.573985 0.498442 25 6 0 -2.799293 3.644571 -0.421997 26 6 0 5.152261 -0.726623 1.207334 27 6 0 3.990498 -0.016963 -0.785763 28 6 0 6.357691 -0.323917 0.655579 29 6 0 5.190531 0.387245 -1.349088 30 6 0 6.379748 0.236140 -0.627224 31 6 0 7.625949 0.652962 -1.204287 32 1 0 -1.530214 -1.997635 1.061661 33 1 0 -0.312997 1.081616 1.107457 34 1 0 -1.735145 0.429397 1.952598 35 1 0 -0.160324 -2.178871 -1.666836 36 1 0 -1.815105 -2.714646 -1.308510 37 1 0 -0.436399 -3.527074 -0.546704 38 1 0 -1.012729 1.183277 -1.366143 39 1 0 -2.758115 0.033258 -2.532466 40 1 0 -5.983040 -1.274793 0.985344 41 1 0 -5.163986 -0.273424 -3.113405 42 1 0 -3.613073 2.120656 2.212768 43 1 0 3.102495 -1.307259 3.218087 44 1 0 -2.866950 4.390529 -1.200622 45 1 0 5.152775 -1.174297 2.194860 46 1 0 3.064209 0.097215 -1.336072 47 1 0 7.280702 -0.446890 1.210471 48 1 0 5.210187 0.820187 -2.342754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755338 4.676627 0.000000 4 O 4.599920 4.266376 6.292655 0.000000 5 N 5.073755 3.506571 6.083442 2.957303 0.000000 6 N 2.560115 5.326234 8.705733 3.094925 4.810864 7 N 5.960682 4.643260 6.400516 2.824594 1.353463 8 N 7.159247 4.713856 5.975949 4.773213 2.188179 9 N 9.348038 12.813852 15.748230 9.486664 11.058613 10 C 3.851078 2.891729 5.669524 1.406729 2.467396 11 C 2.834487 3.107327 6.372472 2.392314 3.829915 12 C 3.663081 2.940639 6.368679 2.407090 1.449619 13 C 5.014797 2.369919 4.133588 2.419610 2.855133 14 C 3.920858 4.115362 6.398698 2.823896 5.019499 15 C 1.745048 4.151709 7.838986 3.014561 4.311847 16 C 5.234236 1.352251 3.588344 3.734383 3.369520 17 C 6.251297 3.613607 3.610504 2.745971 3.613100 18 C 2.534346 6.247134 9.962928 4.363020 5.656109 19 C 6.542558 2.333217 2.343797 4.864671 4.395146 20 C 7.400005 4.108183 2.353820 4.133911 4.586377 21 C 5.942870 3.576895 5.813231 4.189448 1.340487 22 C 1.715562 6.006572 10.146945 5.111268 5.867923 23 C 7.497668 3.587469 1.341101 4.989524 4.889839 24 C 3.981616 7.622050 11.115764 5.148929 6.606766 25 C 7.097858 5.188676 6.301230 4.032986 2.089253 26 C 4.705641 8.724169 12.422783 6.530670 7.789066 27 C 4.968935 8.020876 11.039556 4.835890 6.609323 28 C 6.079627 9.992349 13.521554 7.446509 8.794830 29 C 6.287198 9.382017 12.256427 6.007844 7.765064 30 C 6.759445 10.288397 13.446894 7.222862 8.784867 31 C 8.190483 11.681267 14.707483 8.451283 10.023100 32 H 2.775277 2.360283 6.080081 3.304466 4.075736 33 H 3.334579 3.904168 7.419220 2.568633 2.075252 34 H 3.346035 2.317231 6.386527 3.352830 2.059631 35 H 4.387954 4.966516 6.945143 2.534405 5.202440 36 H 4.787573 3.925011 5.467795 3.116322 5.151497 37 H 3.827519 4.629380 7.092697 3.850250 5.928581 38 H 5.212962 4.584259 6.350706 0.972466 2.488886 39 H 6.458436 4.491682 4.493320 2.328597 3.847739 40 H 6.948971 2.570444 2.608374 5.836206 5.085326 41 H 8.352820 5.191097 2.597625 4.752805 5.392020 42 H 5.822921 3.152766 5.825115 4.845599 2.128034 43 H 2.452447 6.815643 11.105669 6.150835 6.683417 44 H 8.043921 6.190729 6.756412 4.633741 3.130107 45 H 4.439304 8.714739 12.667084 7.041167 8.081569 46 H 4.898184 7.387362 10.111367 3.882188 5.891472 47 H 6.780266 10.858732 14.518105 8.493298 9.731325 48 H 7.108245 9.845497 12.366847 6.148316 8.026163 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979963 2.254793 0.000000 9 N 7.612549 10.697929 12.767891 0.000000 10 C 3.203375 2.980921 4.424067 10.334272 0.000000 11 C 2.491427 4.471346 5.864639 10.046166 1.558375 12 C 3.551037 2.430197 3.603350 10.353192 1.548997 13 C 4.652163 3.361850 4.203282 11.780242 1.536037 14 C 3.034532 5.407025 6.926094 10.127927 2.553816 15 C 1.297424 4.929556 6.487613 8.869558 2.546987 16 C 5.509460 4.205365 4.389515 12.885800 2.574307 17 C 5.475734 3.644354 4.509966 12.167592 2.548409 18 C 1.379284 6.027068 7.802501 6.864833 4.411187 19 C 6.842336 5.099573 4.859943 14.184191 3.864220 20 C 6.815247 4.634753 4.967939 13.523829 3.842656 21 C 6.049037 2.199934 1.323606 12.300765 3.533918 22 C 2.314160 6.502349 7.985009 7.766152 4.791673 23 C 7.380629 5.253402 5.111337 14.449654 4.328432 24 C 2.458210 6.738682 8.669555 5.389341 5.515956 25 C 6.440662 1.321884 1.355363 11.802729 4.085020 26 C 3.736018 7.974294 9.821116 4.831786 6.818802 27 C 2.841327 6.461752 8.566146 4.832347 5.546828 28 C 4.873826 8.820987 10.747539 3.509324 7.912050 29 C 4.223924 7.475499 9.609613 3.509794 6.841001 30 C 5.069628 8.599529 10.651989 2.595180 7.922529 31 C 6.470770 9.730504 11.798606 1.159993 9.244012 32 H 3.327948 4.961063 5.978719 10.940130 2.140769 33 H 2.963608 2.720375 4.198935 9.367959 2.164680 34 H 3.990736 3.305019 3.917093 10.997394 2.197736 35 H 2.808380 5.334545 7.110476 9.347150 2.829928 36 H 4.068590 5.512321 6.830478 11.091622 2.771299 37 H 3.275036 6.411616 7.883644 10.194442 3.500353 38 H 3.769370 1.992641 4.082507 9.652611 1.934926 39 H 5.246922 3.540025 4.826491 11.463863 2.713401 40 H 7.577855 5.922388 5.387575 15.027215 4.725770 41 H 7.554726 5.218259 5.569432 13.929838 4.711390 42 H 6.374950 3.227742 2.152823 12.896782 3.924971 43 H 3.356717 7.350477 8.732409 7.730771 5.807832 44 H 7.161903 2.101102 2.150388 12.001433 4.923947 45 H 4.091000 8.430928 10.131189 5.633757 7.126038 46 H 2.472416 5.646641 7.817505 5.650013 4.744154 47 H 5.836491 9.802037 11.669146 3.492046 8.899943 48 H 4.856344 7.559982 9.748343 3.492517 7.153985 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526737 2.528215 0.000000 14 C 1.532140 3.910884 3.075550 0.000000 15 C 1.507525 2.900552 3.870906 2.495293 0.000000 16 C 3.166990 3.088384 1.393891 3.838035 4.492071 17 C 3.567026 3.638506 1.394848 3.628255 4.912619 18 C 3.672784 4.411530 5.890143 4.293268 2.217670 19 C 4.447796 4.387825 2.448942 4.861085 5.831805 20 C 4.744596 4.798050 2.438513 4.689389 6.168564 21 C 4.829755 2.528396 3.456395 6.032850 5.414006 22 C 3.915460 4.551063 6.181980 4.770528 2.436317 23 C 5.075489 5.073347 2.792495 5.193692 6.529349 24 C 4.941011 5.523341 7.021052 5.352723 3.585948 25 C 5.612388 3.475148 4.082718 6.531258 6.171758 26 C 6.160043 6.702872 8.326531 6.588468 4.722501 27 C 5.225871 5.709993 7.008855 5.442192 4.126444 28 C 7.353915 7.816489 9.424271 7.674036 5.972480 29 C 6.587254 6.980355 8.277333 6.710068 5.511137 30 C 7.538297 7.938095 9.403707 7.727699 6.302803 31 C 8.919005 9.261720 10.705440 9.041702 7.719910 32 H 1.093370 2.820471 2.635068 2.149384 2.110276 33 H 2.842353 1.091645 3.462447 4.184141 2.624530 34 H 2.746411 1.088995 2.863264 4.224677 3.072317 35 H 2.167545 4.191442 3.541568 1.090542 2.755588 36 H 2.171110 4.245538 2.704416 1.092563 3.447501 37 H 2.163677 4.706011 4.018103 1.092474 2.726286 38 H 3.224473 2.424241 2.713661 3.780684 3.754859 39 H 3.754604 3.880260 2.130405 3.633723 4.938839 40 H 5.160710 5.067996 3.424296 5.641667 6.474506 41 H 5.625648 5.706059 3.422494 5.392127 7.024233 42 H 4.987935 2.864164 3.752795 6.272078 5.569065 43 H 4.950315 5.421685 7.181547 5.813776 3.495956 44 H 6.467522 4.458258 4.880691 7.254557 7.021166 45 H 6.338554 6.920620 8.607337 6.861638 4.845961 46 H 4.582884 5.062779 6.147753 4.727754 3.726427 47 H 8.289240 8.742240 10.415557 8.629894 6.866059 48 H 7.054423 7.379846 8.513123 7.064646 6.144330 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630545 6.796698 0.000000 19 C 1.383865 2.783043 7.992286 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512180 4.146636 6.838974 4.231637 4.779735 22 C 6.655542 7.280628 1.367524 8.010957 8.550799 23 C 2.364912 2.384077 8.635264 1.385968 1.384972 24 C 7.900529 7.769773 1.475711 9.254048 9.142612 25 C 4.684343 4.172366 7.311632 5.295813 4.835218 26 C 9.124101 9.134307 2.510019 10.489375 10.501550 27 C 8.073695 7.529195 2.484021 9.380168 8.907322 28 C 10.313383 10.123065 3.780480 11.671351 11.503174 29 C 9.392479 8.694731 3.763646 10.680733 10.061207 30 C 10.434963 9.928178 4.269689 11.759687 11.305415 31 C 11.782697 11.147558 5.704853 13.092405 12.514332 32 H 2.751628 3.851058 4.310074 3.981709 4.821279 33 H 4.138238 4.472330 3.619652 5.461285 5.724302 34 H 2.923705 4.160134 4.698684 4.202685 5.157727 35 H 4.564447 3.834079 4.110048 5.586325 4.990217 36 H 3.375801 3.006429 5.356517 4.162753 3.855239 37 H 4.557394 4.631727 4.321666 5.525839 5.585473 38 H 3.997451 2.872389 4.913086 5.045453 4.186742 39 H 3.350795 1.082977 6.587363 3.865984 2.145380 40 H 2.151582 3.865428 8.647405 1.082440 3.409952 41 H 3.839256 2.163305 8.902027 3.399864 1.083115 42 H 3.413428 4.633276 7.090464 4.059986 5.146770 43 H 7.572826 8.317699 2.212356 8.917979 9.575032 44 H 5.568808 4.711389 8.037575 6.063805 5.265435 45 H 9.262023 9.535383 2.740325 10.627904 10.875467 46 H 7.296736 6.558390 2.673253 8.561048 7.928163 47 H 11.252747 11.158072 4.654797 12.618369 12.535897 48 H 9.717808 8.765450 4.630817 10.952217 10.099615 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793448 8.844260 0.000000 24 C 7.842896 2.537895 9.783398 0.000000 25 C 2.091282 7.716085 5.337601 8.015693 0.000000 26 C 8.968596 3.031574 11.090635 1.400531 9.218963 27 C 7.911742 3.763484 9.721590 1.400280 7.722721 28 C 9.999034 4.411665 12.189181 2.421699 10.037950 29 C 9.059517 4.946476 10.951940 2.422017 8.677959 30 C 10.040937 5.207935 12.127692 2.794162 9.793585 31 C 11.272928 6.619142 13.399391 4.229348 10.874161 32 H 4.832715 4.221104 4.846550 5.693976 5.970451 33 H 3.238963 3.841578 6.110563 4.617334 3.884538 34 H 2.644533 4.519162 5.146486 5.957223 4.136237 35 H 6.343417 4.880599 5.735330 4.918569 6.513545 36 H 6.019904 5.791766 4.337553 6.413336 6.495704 37 H 6.910557 4.657002 5.955669 5.393448 7.551908 38 H 3.704691 5.656282 5.087371 5.588715 3.184525 39 H 4.595972 7.261579 3.369160 7.389761 4.182984 40 H 4.722122 8.516170 2.161388 9.973683 6.026359 41 H 5.584188 9.420605 2.144252 9.811968 5.309062 42 H 1.080325 6.935531 4.875574 8.213505 3.150642 43 H 7.626832 1.079885 9.814509 2.942675 8.520677 44 H 3.135540 8.553192 5.900903 8.605784 1.080410 45 H 9.184306 2.744573 11.344290 2.162199 9.659442 46 H 7.221931 4.025503 8.807310 2.146580 6.913749 47 H 10.899191 5.074822 13.184703 3.404353 11.000514 48 H 9.326871 5.884768 11.093196 3.404988 8.707367 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454146 1.435186 32 H 6.803834 6.149333 8.073741 7.527800 8.391041 33 H 5.757495 4.828170 6.832115 6.066761 6.965399 34 H 7.023400 6.362455 8.230658 7.672541 8.517294 35 H 6.212361 4.762295 7.163728 5.942858 7.048802 36 H 7.669803 6.423066 8.738869 7.661743 8.736526 37 H 6.492480 5.654683 7.606929 6.901308 7.786406 38 H 6.948208 5.177807 7.789871 6.254150 7.489444 39 H 8.782800 6.971174 9.663805 8.044045 9.336575 40 H 11.150996 10.207371 12.381703 11.535192 12.558735 41 H 11.193709 9.449246 12.122576 10.524511 11.819413 42 H 9.270867 8.448367 10.383493 9.653755 10.558098 43 H 2.929472 4.299329 4.257900 5.300031 5.282886 44 H 9.812809 8.162272 10.524518 8.998407 10.153282 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279781 3.311419 0.000000 34 H 9.881598 2.593501 1.778245 0.000000 35 H 8.298149 3.058454 4.283782 4.731112 0.000000 36 H 10.024228 2.492584 4.743925 4.530587 1.775880 37 H 9.105305 2.474359 4.898111 4.856636 1.774419 38 H 8.656453 4.034876 2.572675 3.479118 3.481530 39 H 10.486986 4.306973 4.508514 4.617271 3.520135 40 H 13.918165 4.511761 6.141414 4.678083 6.461845 41 H 12.964774 5.797273 6.571446 6.157540 5.546163 42 H 11.838328 4.756435 3.632055 2.540603 6.742310 43 H 6.622801 5.156432 4.671945 5.293411 5.938701 44 H 11.138686 6.907490 4.774810 5.187903 7.120407 45 H 4.583631 6.828204 6.012175 7.076296 6.644613 46 H 4.597357 5.589834 4.283153 5.827477 3.960755 47 H 2.675804 8.947580 7.746690 9.088681 8.163793 48 H 2.675813 8.059974 6.517505 8.175598 6.188183 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980067 4.815708 0.000000 39 H 3.152509 4.691437 2.393580 0.000000 40 H 4.970576 6.179415 6.022923 4.948346 0.000000 41 H 4.520201 6.286833 4.733692 2.493944 4.298062 42 H 6.245978 7.042926 4.522066 5.254088 4.318842 43 H 6.830344 5.623611 6.644773 8.319411 9.355915 44 H 7.183420 8.308045 3.708369 4.557572 6.825272 45 H 7.949693 6.655119 7.500156 9.294514 11.201759 46 H 5.631609 5.100277 4.219224 5.944317 9.440556 47 H 9.706785 8.492870 8.836140 10.724643 13.291462 48 H 7.932177 7.349042 6.309539 8.009313 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041943 0.000000 43 H 10.463810 7.606585 0.000000 44 H 5.539636 4.166564 9.360772 0.000000 45 H 11.637217 9.364675 2.295282 10.335017 0.000000 46 H 8.426119 7.827815 4.765960 7.323219 4.294920 47 H 13.175593 11.237047 4.714676 11.497340 2.454835 48 H 10.460084 10.014686 6.315960 8.904603 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627180 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295757357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874588044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000002 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3593 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3340 2932. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000332 -0.000003329 -0.000002437 2 9 0.000000328 -0.000002235 -0.000000518 3 9 -0.000000383 0.000002061 0.000000457 4 8 -0.000000150 0.000001522 0.000000587 5 7 -0.000000177 -0.000001071 0.000002886 6 7 0.000000029 -0.000000516 -0.000001379 7 7 0.000000438 0.000000661 0.000003874 8 7 0.000000489 -0.000000874 0.000005540 9 7 -0.000000347 0.000001912 -0.000000768 10 6 0.000000074 0.000000046 0.000000281 11 6 0.000000171 -0.000000543 -0.000001651 12 6 0.000000381 -0.000001003 0.000001404 13 6 -0.000000337 0.000000655 -0.000000213 14 6 -0.000000302 0.000001022 -0.000003284 15 6 0.000000270 -0.000001218 -0.000001815 16 6 0.000000267 -0.000000637 0.000000339 17 6 -0.000000458 0.000002521 0.000000678 18 6 -0.000000016 -0.000001399 -0.000001860 19 6 0.000000016 -0.000000133 0.000000027 20 6 -0.000000446 0.000002858 0.000000673 21 6 0.000000536 -0.000001531 0.000004356 22 6 0.000000739 -0.000003318 -0.000002012 23 6 -0.000000216 0.000001570 0.000000351 24 6 0.000000149 -0.000000884 -0.000001567 25 6 -0.000000337 0.000000508 0.000006053 26 6 0.000000513 -0.000001645 -0.000002034 27 6 -0.000000239 0.000001017 -0.000001186 28 6 0.000000013 -0.000001111 -0.000001722 29 6 -0.000000107 0.000001459 -0.000000225 30 6 0.000000087 0.000000722 -0.000001491 31 6 -0.000000608 0.000001332 -0.000000220 32 1 0.000000241 -0.000001298 -0.000002219 33 1 0.000000227 -0.000001398 0.000001750 34 1 0.000000311 -0.000002649 0.000001059 35 1 -0.000000435 0.000002193 -0.000002654 36 1 -0.000000408 0.000001790 -0.000003013 37 1 -0.000000255 0.000000720 -0.000004418 38 1 -0.000000242 0.000001938 0.000001951 39 1 -0.000000553 0.000003290 0.000000802 40 1 0.000000204 -0.000001217 -0.000000155 41 1 -0.000000802 0.000004243 0.000000957 42 1 0.000000350 -0.000002806 0.000003768 43 1 0.000000772 -0.000004363 -0.000002355 44 1 -0.000000061 0.000001559 0.000006594 45 1 0.000000460 -0.000003093 -0.000002591 46 1 -0.000000254 0.000001600 -0.000000395 47 1 0.000000271 -0.000001836 -0.000002163 48 1 -0.000000536 0.000002912 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000113 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 138 139 147 DE= 7.87D-11 DEPred=-8.27D-11 R=-9.52D-01 Trust test=-9.52D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00296 0.00372 0.00442 0.00531 0.00684 Eigenvalues --- 0.00871 0.01014 0.01187 0.01548 0.01628 Eigenvalues --- 0.01732 0.01865 0.01993 0.02101 0.02111 Eigenvalues --- 0.02151 0.02165 0.02198 0.02200 0.02213 Eigenvalues --- 0.02222 0.02244 0.02254 0.02269 0.02280 Eigenvalues --- 0.02282 0.02295 0.02319 0.02410 0.02489 Eigenvalues --- 0.02531 0.02711 0.03649 0.03964 0.04448 Eigenvalues --- 0.04971 0.05265 0.05492 0.05598 0.05611 Eigenvalues --- 0.05723 0.05905 0.06707 0.06833 0.07151 Eigenvalues --- 0.08053 0.08363 0.08602 0.09336 0.12433 Eigenvalues --- 0.14442 0.15128 0.15727 0.15939 0.15960 Eigenvalues --- 0.15995 0.16000 0.16004 0.16008 0.16018 Eigenvalues --- 0.16050 0.16098 0.16220 0.16521 0.17317 Eigenvalues --- 0.18411 0.19348 0.21491 0.21989 0.22145 Eigenvalues --- 0.22878 0.22950 0.23246 0.23934 0.24182 Eigenvalues --- 0.24520 0.24804 0.24936 0.25028 0.25263 Eigenvalues --- 0.25874 0.26107 0.26441 0.27299 0.27451 Eigenvalues --- 0.28943 0.29590 0.30097 0.31879 0.32167 Eigenvalues --- 0.32870 0.33553 0.34267 0.34519 0.34568 Eigenvalues --- 0.34649 0.34665 0.35042 0.35114 0.35404 Eigenvalues --- 0.35489 0.35542 0.35609 0.35650 0.35723 Eigenvalues --- 0.35753 0.35965 0.36051 0.36097 0.36980 Eigenvalues --- 0.38399 0.40576 0.42275 0.42594 0.43136 Eigenvalues --- 0.43657 0.43964 0.44582 0.45898 0.46153 Eigenvalues --- 0.46763 0.46993 0.47604 0.47726 0.47845 Eigenvalues --- 0.48606 0.49904 0.50221 0.51135 0.52410 Eigenvalues --- 0.52840 0.53857 0.55903 0.56440 0.61243 Eigenvalues --- 0.64768 0.68453 1.29434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.67896038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95936805D-03 Quartic linear search produced a step of -0.79788. Iteration 1 RMS(Cart)= 0.00005323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92110 -0.00000 -0.00000 -0.00000 -0.00001 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90044 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06017 0.00000 0.00000 -0.00000 0.00000 2.06018 A44 2.09042 0.00000 -0.00000 0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 -0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A73 2.07772 0.00000 -0.00000 0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 -0.00000 0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14100 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 0.00000 0.00000 -0.00001 -0.00000 3.13894 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84317 0.00000 0.00001 0.00000 0.00001 -2.84315 D6 -0.75742 0.00000 0.00001 0.00000 0.00002 -0.75740 D7 1.35578 -0.00000 0.00001 0.00000 0.00001 1.35579 D8 3.03742 0.00000 0.00001 0.00001 0.00002 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 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3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 -0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.050831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701309 2.596186 2 9 0 -3.549691 -0.999809 1.766530 3 9 0 -6.991862 -0.956892 -1.398980 4 8 0 -0.814841 0.236500 -1.265649 5 7 0 -2.119202 2.019130 0.700688 6 7 0 1.555776 -1.052681 0.249859 7 7 0 -1.848968 2.725761 -0.421590 8 7 0 -3.658774 3.572157 0.623544 9 7 0 8.633171 0.990282 -1.670473 10 6 0 -1.514154 -0.222359 -0.134589 11 6 0 -0.878713 -1.580845 0.288807 12 6 0 -1.367190 0.817522 1.004023 13 6 0 -2.998766 -0.433022 -0.467693 14 6 0 -0.818937 -2.561836 -0.886581 15 6 0 0.489501 -1.408389 0.897808 16 6 0 -3.943046 -0.806088 0.487340 17 6 0 -3.470918 -0.247500 -1.767022 18 6 0 2.659026 -0.984266 1.074833 19 6 0 -5.286140 -0.988411 0.208162 20 6 0 -4.810074 -0.419814 -2.100278 21 6 0 -3.203783 2.529768 1.300552 22 6 0 2.417583 -1.300377 2.383229 23 6 0 -5.695399 -0.787366 -1.100652 24 6 0 3.954079 -0.573988 0.498434 25 6 0 -2.799300 3.644589 -0.421954 26 6 0 5.152262 -0.726559 1.207355 27 6 0 3.990519 -0.017049 -0.785807 28 6 0 6.357695 -0.323870 0.655594 29 6 0 5.190555 0.387143 -1.349137 30 6 0 6.379763 0.236105 -0.627246 31 6 0 7.625965 0.652913 -1.204316 32 1 0 -1.530201 -1.997641 1.061659 33 1 0 -0.313039 1.081614 1.107517 34 1 0 -1.735206 0.429378 1.952611 35 1 0 -0.160308 -2.178837 -1.666838 36 1 0 -1.815087 -2.714624 -1.308522 37 1 0 -0.436379 -3.527054 -0.546723 38 1 0 -1.012728 1.183306 -1.366101 39 1 0 -2.758111 0.033317 -2.532454 40 1 0 -5.983042 -1.274871 0.985301 41 1 0 -5.163978 -0.273364 -3.113413 42 1 0 -3.613115 2.120655 2.212788 43 1 0 3.102496 -1.307205 3.218094 44 1 0 -2.866943 4.390556 -1.200571 45 1 0 5.152769 -1.174166 2.194912 46 1 0 3.064238 0.097079 -1.336138 47 1 0 7.280698 -0.446792 1.210508 48 1 0 5.210220 0.820023 -2.342831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755349 4.676626 0.000000 4 O 4.599893 4.266377 6.292658 0.000000 5 N 5.073726 3.506609 6.083430 2.957297 0.000000 6 N 2.560114 5.326244 8.705742 3.094927 4.810897 7 N 5.960640 4.643296 6.400515 2.824584 1.353463 8 N 7.159219 4.713936 5.975982 4.773218 2.188179 9 N 9.348039 12.813882 15.748233 9.486675 11.058682 10 C 3.851060 2.891729 5.669524 1.406729 2.467396 11 C 2.834487 3.107312 6.372482 2.392312 3.829918 12 C 3.663053 2.940649 6.368666 2.407091 1.449619 13 C 5.014791 2.369920 4.133588 2.419612 2.855135 14 C 3.920875 4.115331 6.398703 2.823896 5.019497 15 C 1.745048 4.151709 7.838996 3.014550 4.311852 16 C 5.234233 1.352251 3.588345 3.734385 3.369537 17 C 6.251297 3.613608 3.610504 2.745974 3.613078 18 C 2.534346 6.247148 9.962938 4.363012 5.656133 19 C 6.542563 2.333216 2.343797 4.864673 4.395154 20 C 7.400010 4.108183 2.353820 4.133914 4.586355 21 C 5.942849 3.576968 5.813244 4.189452 1.340487 22 C 1.715562 6.006581 10.146957 5.111249 5.867920 23 C 7.497675 3.587469 1.341101 4.989527 4.889829 24 C 3.981616 7.622070 11.115774 5.148930 6.606808 25 C 7.097820 5.188736 6.301252 4.032986 2.089253 26 C 4.705640 8.724181 12.422793 6.530662 7.789076 27 C 4.968938 8.020911 11.039564 4.835909 6.609416 28 C 6.079627 9.992366 13.521563 7.446506 8.794854 29 C 6.287200 9.382053 12.256435 6.007865 7.765160 30 C 6.759446 10.288425 13.446901 7.222872 8.784930 31 C 8.190484 11.681297 14.707489 8.451294 10.023167 32 H 2.775279 2.360265 6.080102 3.304465 4.075742 33 H 3.334522 3.904169 7.419212 2.568646 2.075252 34 H 3.346033 2.317230 6.386496 3.352831 2.059630 35 H 4.387965 4.966492 6.945144 2.534407 5.202439 36 H 4.787589 3.924970 5.467796 3.116322 5.151488 37 H 3.827553 4.629343 7.092702 3.850250 5.928582 38 H 5.212923 4.584272 6.350714 0.972466 2.488876 39 H 6.458433 4.491683 4.493320 2.328601 3.847709 40 H 6.948977 2.570443 2.608375 5.836208 5.085342 41 H 8.352828 5.191097 2.597624 4.752809 5.391990 42 H 5.822915 3.152850 5.825126 4.845607 2.128035 43 H 2.452447 6.815652 11.105680 6.150813 6.683409 44 H 8.043877 6.190789 6.756443 4.633740 3.130106 45 H 4.439303 8.714741 12.667095 7.041152 8.081547 46 H 4.898188 7.387405 10.111377 3.882223 5.891603 47 H 6.780265 10.858744 14.518113 8.493291 9.731331 48 H 7.108248 9.845541 12.366854 6.148347 8.026287 6 7 8 9 10 6 N 0.000000 7 N 5.130278 0.000000 8 N 6.979992 2.254792 0.000000 9 N 7.612548 10.697983 12.767948 0.000000 10 C 3.203389 2.980920 4.424084 10.334294 0.000000 11 C 2.491427 4.471344 5.864658 10.046164 1.558375 12 C 3.551077 2.430198 3.603351 10.353260 1.548997 13 C 4.652173 3.361856 4.203316 11.780256 1.536038 14 C 3.034519 5.407020 6.926112 10.127900 2.553814 15 C 1.297424 4.929548 6.487622 8.869558 2.546987 16 C 5.509469 4.205387 4.389578 12.885820 2.574307 17 C 5.475744 3.644337 4.509975 12.167596 2.548410 18 C 1.379284 6.027072 7.802516 6.864834 4.411194 19 C 6.842345 5.099590 4.860005 14.184207 3.864220 20 C 6.815256 4.634738 4.967951 13.523829 3.842657 21 C 6.049074 2.199934 1.323606 12.300833 3.533933 22 C 2.314160 6.502327 7.984998 7.766155 4.791668 23 C 7.380638 5.253401 5.111374 14.449660 4.328432 24 C 2.458210 6.738705 8.669585 5.389341 5.515971 25 C 6.440681 1.321884 1.355362 11.802777 4.085030 26 C 3.736023 7.974284 9.821107 4.831787 6.818807 27 C 2.841322 6.461832 8.566233 4.832346 5.546860 28 C 4.873830 8.820991 10.747544 3.509326 7.912060 29 C 4.223920 7.475584 9.609704 3.509792 6.841034 30 C 5.069628 8.599575 10.652039 2.595179 7.922551 31 C 6.470771 9.730555 11.798660 1.159993 9.244035 32 H 3.327946 4.961066 5.978748 10.940127 2.140770 33 H 2.963657 2.720380 4.198926 9.368044 2.164683 34 H 3.990793 3.305019 3.917090 10.997481 2.197733 35 H 2.808362 5.334538 7.110489 9.347118 2.829928 36 H 4.068578 5.512312 6.830496 11.091593 2.771293 37 H 3.275019 6.411612 7.883664 10.194405 3.500351 38 H 3.769373 1.992629 4.082506 9.652630 1.934927 39 H 5.246931 3.539992 4.826480 11.463861 2.713403 40 H 7.577864 5.922413 5.387650 15.027233 4.725770 41 H 7.554736 5.218233 5.569427 13.929832 4.711392 42 H 6.374997 3.227742 2.152822 12.896860 3.924989 43 H 3.356717 7.350449 8.732390 7.730776 5.807825 44 H 7.161914 2.101101 2.150388 12.001470 4.923956 45 H 4.091008 8.430885 10.131143 5.633759 7.126034 46 H 2.472405 5.646765 7.817634 5.650010 4.744199 47 H 5.836496 9.802022 11.669127 3.492050 8.899948 48 H 4.856338 7.560101 9.748470 3.492514 7.154026 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900562 3.870909 2.495294 0.000000 16 C 3.166987 3.088383 1.393891 3.838017 4.492074 17 C 3.567039 3.638494 1.394848 3.628268 4.912626 18 C 3.672784 4.411561 5.890151 4.293262 2.217670 19 C 4.447797 4.387820 2.448942 4.861073 5.831811 20 C 4.744610 4.798036 2.438513 4.689403 6.168573 21 C 4.829774 2.528397 3.456421 6.032866 5.414021 22 C 3.915460 4.551066 6.181982 4.770534 2.436318 23 C 5.075498 5.073335 2.792495 5.193694 6.529357 24 C 4.941011 5.523389 7.021064 5.352708 3.585949 25 C 5.612397 3.475149 4.082743 6.531266 6.171756 26 C 6.160048 6.702894 8.326537 6.588476 4.722505 27 C 5.225866 5.710083 7.008876 5.442147 4.126441 28 C 7.353919 7.816522 9.424280 7.674036 5.972483 29 C 6.587250 6.980445 8.277355 6.710024 5.511135 30 C 7.538297 7.938158 9.403722 7.727677 6.302804 31 C 8.919004 9.261787 10.705456 9.041677 7.719910 32 H 1.093370 2.820468 2.635078 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184147 2.624531 34 H 2.746419 1.088995 2.863248 4.224680 3.072347 35 H 2.167545 4.191448 3.541562 1.090542 2.755585 36 H 2.171109 4.245531 2.704403 1.092563 3.447502 37 H 2.163678 4.706014 4.018097 1.092474 2.726292 38 H 3.224470 2.424238 2.713669 3.780685 3.754844 39 H 3.754621 3.880247 2.130405 3.633747 4.938846 40 H 5.160707 5.067993 3.424296 5.641649 6.474511 41 H 5.625665 5.706042 3.422494 5.392149 7.024244 42 H 4.987961 2.864166 3.752822 6.272100 5.569092 43 H 4.950315 5.421684 7.181547 5.813784 3.495956 44 H 6.467529 4.458259 4.880717 7.254562 7.021159 45 H 6.338564 6.920614 8.607339 6.861668 4.845968 46 H 4.582874 5.062898 6.147781 4.727681 3.726421 47 H 8.289246 8.742259 10.415562 8.629906 6.866062 48 H 7.054416 7.379956 8.513149 7.064585 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630555 6.796703 0.000000 19 C 1.383865 2.783043 7.992297 0.000000 20 C 2.756214 1.390717 8.135564 2.424631 0.000000 21 C 3.512230 4.146636 6.839000 4.231679 4.779734 22 C 6.655548 7.280630 1.367524 8.010967 8.550805 23 C 2.364912 2.384077 8.635273 1.385967 1.384972 24 C 7.900544 7.769779 1.475712 9.254062 9.142618 25 C 4.684389 4.172366 7.311635 5.295858 4.835221 26 C 9.124110 9.134311 2.510020 10.489385 10.501556 27 C 8.073720 7.529205 2.484021 9.380188 8.907329 28 C 10.313395 10.123069 3.780481 11.671363 11.503178 29 C 9.392504 8.694741 3.763646 10.680753 10.061212 30 C 10.434982 9.928186 4.269690 11.759704 11.305420 31 C 11.782717 11.147564 5.704853 13.092421 12.514335 32 H 2.751629 3.851079 4.310073 3.981718 4.821302 33 H 4.138235 4.472328 3.619682 5.461280 5.724296 34 H 2.923688 4.160112 4.698740 4.202661 5.157699 35 H 4.564432 3.834089 4.110038 5.586313 4.990226 36 H 3.375773 3.006443 5.356511 4.162733 3.855253 37 H 4.557374 4.631741 4.321661 5.525825 5.585488 38 H 3.997461 2.872393 4.913075 5.045464 4.186747 39 H 3.350796 1.082977 6.587365 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902033 3.399864 1.083115 42 H 3.413480 4.633278 7.090503 4.060028 5.146770 43 H 7.572833 8.317699 2.212357 8.917989 9.575036 44 H 5.568856 4.711392 8.037569 6.063855 5.265444 45 H 9.262026 9.535386 2.740326 10.627911 10.875475 46 H 7.296767 6.558403 2.673253 8.561072 7.928170 47 H 11.252756 11.158076 4.654797 12.618378 12.535901 48 H 9.717839 8.765461 4.630818 10.952240 10.099620 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793466 8.844269 0.000000 24 C 7.842939 2.537896 9.783407 0.000000 25 C 2.091282 7.716062 5.337626 8.015713 0.000000 26 C 8.968603 3.031570 11.090643 1.400532 9.218944 27 C 7.911836 3.763489 9.721602 1.400280 7.722800 28 C 9.999054 4.411664 12.189188 2.421699 10.037945 29 C 9.059614 4.946480 10.951951 2.422017 8.678042 30 C 10.040998 5.207937 12.127702 2.794163 9.793626 31 C 11.272994 6.619144 13.399399 4.229348 10.874207 32 H 4.832741 4.221105 4.846569 5.693975 5.970468 33 H 3.238953 3.841564 6.110557 4.617391 3.884536 34 H 2.644530 4.519196 5.146457 5.957293 4.136236 35 H 6.343430 4.880601 5.735329 4.918550 6.513548 36 H 6.019916 5.791772 4.337552 6.413322 6.495712 37 H 6.910575 4.657018 5.955671 5.393429 7.551916 38 H 3.704689 5.656252 5.087379 5.588716 3.184521 39 H 4.595958 7.261577 3.369160 7.389764 4.182965 40 H 4.722176 8.516182 2.161388 9.973698 6.026414 41 H 5.584174 9.420610 2.144251 9.811972 5.309050 42 H 1.080325 6.935548 4.875590 8.213559 3.150641 43 H 7.626826 1.079885 9.814518 2.942678 8.520646 44 H 3.135540 8.553160 5.900935 8.605792 1.080410 45 H 9.184278 2.744564 11.344298 2.162199 9.659389 46 H 7.222063 4.025511 8.807323 2.146580 6.913873 47 H 10.899191 5.074818 13.184710 3.404353 11.000487 48 H 9.326999 5.884774 11.093207 3.404988 8.707489 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803837 6.149328 8.073742 7.527796 8.391040 33 H 5.757514 4.828286 6.832153 6.066877 6.965478 34 H 7.023448 6.362559 8.230716 7.672646 8.517379 35 H 6.212367 4.762238 7.163725 5.942805 7.048775 36 H 7.669811 6.423022 8.738869 7.661699 8.736504 37 H 6.492494 5.654620 7.606931 6.901246 7.786375 38 H 6.948191 5.177844 7.789863 6.254189 7.489460 39 H 8.782801 6.971178 9.663807 8.044050 9.336578 40 H 11.151007 10.207393 12.381716 11.535214 12.558754 41 H 11.193714 9.449247 12.122579 10.524510 11.819414 42 H 9.270888 8.448468 10.383526 9.653859 10.558169 43 H 2.929465 4.299338 4.257896 5.300039 5.282890 44 H 9.812779 8.162340 10.524500 8.998481 10.153311 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279864 3.311405 0.000000 34 H 9.881684 2.593500 1.778245 0.000000 35 H 8.298120 3.058454 4.283797 4.731121 0.000000 36 H 10.024203 2.492586 4.743924 4.530576 1.775881 37 H 9.105271 2.474357 4.898116 4.856642 1.774419 38 H 8.656472 4.034876 2.572682 3.479114 3.481532 39 H 10.486987 4.306996 4.508514 4.617252 3.520156 40 H 13.918184 4.511764 6.141408 4.678062 6.461828 41 H 12.964771 5.797301 6.571440 6.157510 5.546181 42 H 11.838403 4.756468 3.632043 2.540601 6.742330 43 H 6.622805 5.156432 4.671923 5.293441 5.938703 44 H 11.138721 6.907506 4.774809 5.187902 7.120408 45 H 4.583630 6.828211 6.012156 7.076317 6.644642 46 H 4.597357 5.589826 4.283311 5.827603 3.960663 47 H 2.675805 8.947583 7.746707 9.088725 8.163803 48 H 2.675812 8.059967 6.517647 8.175718 6.188109 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980069 4.815708 0.000000 39 H 3.152536 4.691461 2.393578 0.000000 40 H 4.970549 6.179393 6.022935 4.948347 0.000000 41 H 4.520227 6.286859 4.733695 2.493945 4.298062 42 H 6.245995 7.042952 4.522067 5.254078 4.318897 43 H 6.830352 5.623630 6.644738 8.319406 9.355929 44 H 7.183428 8.308051 3.708365 4.557553 6.825333 45 H 7.949722 6.655165 7.500122 9.294516 11.201767 46 H 5.631540 5.100180 4.219293 5.944324 9.440582 47 H 9.706796 8.492889 8.836122 10.724643 13.291472 48 H 7.932116 7.348956 6.309600 8.009317 11.863985 41 42 43 44 45 41 H 0.000000 42 H 6.041930 0.000000 43 H 10.463814 7.606595 0.000000 44 H 5.539629 4.166563 9.360731 0.000000 45 H 11.637226 9.364661 2.295260 10.334951 0.000000 46 H 8.426118 7.827948 4.765974 7.323334 4.294920 47 H 13.175597 11.237060 4.714667 11.497298 2.454834 48 H 10.460080 10.014817 6.315971 8.904719 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627177 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9273726570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8852558602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 -0.000003 -0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3124 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000627 -0.000003598 -0.000002295 2 9 0.000000432 -0.000002303 -0.000000387 3 9 -0.000000284 0.000002021 0.000000484 4 8 -0.000000243 0.000001738 0.000000712 5 7 0.000000438 -0.000000774 0.000003278 6 7 -0.000000103 -0.000000395 -0.000001576 7 7 0.000000054 0.000000655 0.000004378 8 7 0.000000207 -0.000000792 0.000005633 9 7 -0.000000295 0.000001946 -0.000000639 10 6 -0.000000034 0.000000140 -0.000000018 11 6 -0.000000021 -0.000000382 -0.000001717 12 6 0.000000117 -0.000001328 0.000001472 13 6 -0.000000185 0.000000827 0.000000388 14 6 -0.000000229 0.000001062 -0.000003048 15 6 0.000000246 -0.000001333 -0.000001917 16 6 0.000000080 -0.000000427 -0.000000190 17 6 -0.000000289 0.000002204 0.000000654 18 6 0.000000237 -0.000001640 -0.000001812 19 6 0.000000194 -0.000000206 0.000000130 20 6 -0.000000501 0.000002917 0.000000636 21 6 0.000000266 -0.000001850 0.000004127 22 6 0.000000455 -0.000003044 -0.000002059 23 6 -0.000000427 0.000001548 0.000000368 24 6 0.000000094 -0.000000718 -0.000001526 25 6 0.000000049 0.000000604 0.000005429 26 6 0.000000376 -0.000001923 -0.000002074 27 6 -0.000000161 0.000001068 -0.000000828 28 6 0.000000213 -0.000000928 -0.000001891 29 6 -0.000000172 0.000001554 -0.000000535 30 6 -0.000000103 0.000000597 -0.000001072 31 6 -0.000000507 0.000001271 -0.000000570 32 1 0.000000133 -0.000001296 -0.000002222 33 1 0.000000239 -0.000001429 0.000001557 34 1 0.000000549 -0.000002599 0.000001087 35 1 -0.000000463 0.000002161 -0.000002698 36 1 -0.000000374 0.000001721 -0.000003041 37 1 -0.000000207 0.000000693 -0.000004422 38 1 -0.000000316 0.000001747 0.000001839 39 1 -0.000000590 0.000003430 0.000000789 40 1 0.000000167 -0.000001161 -0.000000198 41 1 -0.000000724 0.000004229 0.000000923 42 1 0.000000546 -0.000002892 0.000003788 43 1 0.000000718 -0.000004330 -0.000002302 44 1 -0.000000117 0.000001639 0.000006593 45 1 0.000000478 -0.000003079 -0.000002605 46 1 -0.000000296 0.000001597 -0.000000474 47 1 0.000000237 -0.000001820 -0.000002155 48 1 -0.000000510 0.000002879 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000001810 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 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 100 138 139 148 DE= -3.41D-11 DEPred=-6.05D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00296 0.00386 0.00455 0.00525 0.00641 Eigenvalues --- 0.00813 0.01020 0.01186 0.01539 0.01611 Eigenvalues --- 0.01719 0.01862 0.01994 0.02102 0.02108 Eigenvalues --- 0.02151 0.02165 0.02198 0.02201 0.02213 Eigenvalues --- 0.02222 0.02246 0.02255 0.02271 0.02276 Eigenvalues --- 0.02282 0.02296 0.02319 0.02389 0.02484 Eigenvalues --- 0.02526 0.02710 0.03532 0.03954 0.04474 Eigenvalues --- 0.04974 0.05265 0.05487 0.05601 0.05611 Eigenvalues --- 0.05722 0.05903 0.06719 0.06836 0.07089 Eigenvalues --- 0.08066 0.08362 0.08589 0.09337 0.12447 Eigenvalues --- 0.14468 0.15121 0.15679 0.15935 0.15958 Eigenvalues --- 0.15994 0.16000 0.16003 0.16008 0.16018 Eigenvalues --- 0.16049 0.16095 0.16218 0.16512 0.17276 Eigenvalues --- 0.18304 0.19351 0.21461 0.21985 0.22105 Eigenvalues --- 0.22869 0.22932 0.23246 0.23934 0.24176 Eigenvalues --- 0.24521 0.24807 0.24939 0.25032 0.25258 Eigenvalues --- 0.25866 0.26094 0.26446 0.27298 0.27470 Eigenvalues --- 0.28932 0.29586 0.30073 0.31875 0.32143 Eigenvalues --- 0.32831 0.33563 0.34249 0.34518 0.34566 Eigenvalues --- 0.34649 0.34660 0.35041 0.35121 0.35400 Eigenvalues --- 0.35489 0.35542 0.35608 0.35650 0.35724 Eigenvalues --- 0.35752 0.35980 0.36048 0.36092 0.36982 Eigenvalues --- 0.38268 0.40616 0.42315 0.42596 0.43125 Eigenvalues --- 0.43636 0.43966 0.44524 0.45886 0.46137 Eigenvalues --- 0.46761 0.46986 0.47606 0.47722 0.47845 Eigenvalues --- 0.48593 0.49963 0.50220 0.51173 0.52451 Eigenvalues --- 0.52861 0.53866 0.55980 0.56465 0.61244 Eigenvalues --- 0.64785 0.68538 1.29546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.03374352D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95671417D-03 Quartic linear search produced a step of -0.20582. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 -0.00000 0.00000 0.00000 2.10706 A29 2.03144 0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 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3.13897 0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 0.00000 0.00000 -0.00166 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 0.000017 0.000004 NO Predicted change in Energy=-2.506875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701313 2.596194 2 9 0 -3.549691 -0.999810 1.766529 3 9 0 -6.991859 -0.956870 -1.398983 4 8 0 -0.814832 0.236489 -1.265644 5 7 0 -2.119190 2.019125 0.700689 6 7 0 1.555773 -1.052691 0.249863 7 7 0 -1.848934 2.725767 -0.421578 8 7 0 -3.658773 3.572141 0.623517 9 7 0 8.633153 0.990305 -1.670483 10 6 0 -1.514149 -0.222366 -0.134586 11 6 0 -0.878716 -1.580854 0.288816 12 6 0 -1.367184 0.817516 1.004027 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818945 -2.561851 -0.886567 15 6 0 0.489499 -1.408400 0.897814 16 6 0 -3.943045 -0.806085 0.487339 17 6 0 -3.470911 -0.247496 -1.767021 18 6 0 2.659024 -0.984269 1.074836 19 6 0 -5.286139 -0.988401 0.208159 20 6 0 -4.810068 -0.419803 -2.100279 21 6 0 -3.203791 2.529750 1.300529 22 6 0 2.417582 -1.300373 2.383234 23 6 0 -5.695396 -0.787351 -1.100654 24 6 0 3.954074 -0.573987 0.498434 25 6 0 -2.799274 3.644587 -0.421959 26 6 0 5.152261 -0.726567 1.207346 27 6 0 3.990507 -0.017034 -0.785801 28 6 0 6.357691 -0.323871 0.655583 29 6 0 5.190540 0.387163 -1.349134 30 6 0 6.379751 0.236117 -0.627251 31 6 0 7.625950 0.652932 -1.204322 32 1 0 -1.530206 -1.997643 1.061670 33 1 0 -0.313033 1.081604 1.107523 34 1 0 -1.735203 0.429372 1.952614 35 1 0 -0.160316 -2.178859 -1.666828 36 1 0 -1.815097 -2.714638 -1.308507 37 1 0 -0.436391 -3.527069 -0.546705 38 1 0 -1.012711 1.183296 -1.366096 39 1 0 -2.758102 0.033319 -2.532453 40 1 0 -5.983043 -1.274859 0.985297 41 1 0 -5.163970 -0.273348 -3.113414 42 1 0 -3.613143 2.120626 2.212752 43 1 0 3.102496 -1.307194 3.218098 44 1 0 -2.866901 4.390561 -1.200571 45 1 0 5.152773 -1.174186 2.194898 46 1 0 3.064222 0.097099 -1.336126 47 1 0 7.280697 -0.446799 1.210491 48 1 0 5.210199 0.820052 -2.342824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599890 4.266376 6.292658 0.000000 5 N 5.073722 3.506611 6.083426 2.957297 0.000000 6 N 2.560114 5.326240 8.705738 3.094917 4.810889 7 N 5.960630 4.643308 6.400533 2.824592 1.353463 8 N 7.159219 4.713927 5.975944 4.773206 2.188179 9 N 9.348039 12.813871 15.748213 9.486651 11.058653 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372483 2.392313 3.829917 12 C 3.663050 2.940649 6.368663 2.407092 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855133 14 C 3.920876 4.115321 6.398703 2.823902 5.019498 15 C 1.745048 4.151707 7.838997 3.014546 4.311850 16 C 5.234238 1.352251 3.588345 3.734384 3.369536 17 C 6.251299 3.613608 3.610504 2.745975 3.613075 18 C 2.534346 6.247145 9.962935 4.363000 5.656120 19 C 6.542568 2.333216 2.343797 4.864672 4.395152 20 C 7.400015 4.108183 2.353820 4.133914 4.586351 21 C 5.942852 3.576953 5.813204 4.189441 1.340487 22 C 1.715562 6.006581 10.146957 5.111238 5.867907 23 C 7.497680 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622066 11.115766 5.148913 6.606790 25 C 7.097814 5.188741 6.301250 4.032982 2.089253 26 C 4.705642 8.724180 12.422787 6.530647 7.789065 27 C 4.968937 8.020899 11.039549 4.835887 6.609387 28 C 6.079628 9.992363 13.521554 7.446489 8.794838 29 C 6.287199 9.382041 12.256417 6.007842 7.765129 30 C 6.759446 10.288417 13.446886 7.222851 8.784905 31 C 8.190483 11.681287 14.707471 8.451271 10.023139 32 H 2.775282 2.360257 6.080105 3.304466 4.075737 33 H 3.334516 3.904168 7.419209 2.568646 2.075251 34 H 3.346032 2.317230 6.386493 3.352830 2.059631 35 H 4.387966 4.966484 6.945141 2.534413 5.202441 36 H 4.787590 3.924958 5.467797 3.116331 5.151490 37 H 3.827554 4.629333 7.092705 3.850255 5.928581 38 H 5.212916 4.584273 6.350717 0.972466 2.488876 39 H 6.458435 4.491683 4.493320 2.328601 3.847705 40 H 6.948983 2.570443 2.608375 5.836207 5.085341 41 H 8.352832 5.191097 2.597624 4.752809 5.391984 42 H 5.822924 3.152818 5.825060 4.845591 2.128035 43 H 2.452447 6.815653 11.105682 6.150801 6.683394 44 H 8.043869 6.190798 6.756453 4.633738 3.130106 45 H 4.439305 8.714745 12.667095 7.041140 8.081543 46 H 4.898186 7.387390 10.111359 3.882198 5.891567 47 H 6.780267 10.858743 14.518105 8.493275 9.731319 48 H 7.108247 9.845525 12.366831 6.148322 8.026251 6 7 8 9 10 6 N 0.000000 7 N 5.130264 0.000000 8 N 6.979984 2.254792 0.000000 9 N 7.612547 10.697931 12.767919 0.000000 10 C 3.203383 2.980928 4.424072 10.334278 0.000000 11 C 2.491427 4.471349 5.864648 10.046161 1.558375 12 C 3.551072 2.430197 3.603349 10.353241 1.548997 13 C 4.652167 3.361871 4.203294 11.780238 1.536037 14 C 3.034521 5.407032 6.926098 10.127907 2.553816 15 C 1.297424 4.929544 6.487618 8.869556 2.546985 16 C 5.509465 4.205402 4.389557 12.885805 2.574306 17 C 5.475738 3.644355 4.509943 12.167573 2.548410 18 C 1.379284 6.027047 7.802507 6.864834 4.411187 19 C 6.842341 5.099607 4.859978 14.184191 3.864219 20 C 6.815251 4.634756 4.967913 13.523806 3.842657 21 C 6.049069 2.199935 1.323606 12.300815 3.533919 22 C 2.314160 6.502302 7.984991 7.766154 4.791662 23 C 7.380634 5.253420 5.111338 14.449640 4.328432 24 C 2.458210 6.738672 8.669571 5.389340 5.515960 25 C 6.440668 1.321884 1.355363 11.802729 4.085029 26 C 3.736022 7.974254 9.821103 4.831787 6.818799 27 C 2.841323 6.461786 8.566203 4.832345 5.546844 28 C 4.873829 8.820955 10.747534 3.509326 7.912050 29 C 4.223921 7.475535 9.609671 3.509791 6.841017 30 C 5.069628 8.599530 10.652016 2.595179 7.922537 31 C 6.470770 9.730506 11.798633 1.159993 9.244019 32 H 3.327947 4.961070 5.978734 10.940127 2.140769 33 H 2.963652 2.720370 4.198929 9.368025 2.164683 34 H 3.990789 3.305019 3.917092 10.997468 2.197733 35 H 2.808365 5.334551 7.110477 9.347123 2.829928 36 H 4.068580 5.512331 6.830479 11.091598 2.771295 37 H 3.275024 6.411622 7.883650 10.194419 3.500352 38 H 3.769359 1.992636 4.082497 9.652595 1.934927 39 H 5.246924 3.540008 4.826449 11.463835 2.713404 40 H 7.577860 5.922429 5.387627 15.027220 4.725769 41 H 7.554731 5.218251 5.569385 13.929806 4.711392 42 H 6.374995 3.227743 2.152822 12.896857 3.924969 43 H 3.356717 7.350420 8.732383 7.730776 5.807818 44 H 7.161899 2.101101 2.150388 12.001408 4.923957 45 H 4.091006 8.430864 10.131149 5.633759 7.126030 46 H 2.472407 5.646715 7.817594 5.650009 4.744180 47 H 5.836495 9.801989 11.669122 3.492050 8.899939 48 H 4.856339 7.560046 9.748427 3.492512 7.154007 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838012 4.492073 17 C 3.567041 3.638492 1.394848 3.628272 4.912626 18 C 3.672784 4.411552 5.890145 4.293266 2.217670 19 C 4.447796 4.387818 2.448942 4.861069 5.831811 20 C 4.744613 4.798034 2.438513 4.689407 6.168574 21 C 4.829762 2.528396 3.456394 6.032850 5.414019 22 C 3.915461 4.551057 6.181979 4.770538 2.436318 23 C 5.075499 5.073333 2.792495 5.193694 6.529358 24 C 4.941010 5.523377 7.021054 5.352714 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160047 6.702887 8.326530 6.588478 4.722505 27 C 5.225865 5.710062 7.008860 5.442157 4.126441 28 C 7.353917 7.816513 9.424270 7.674040 5.972483 29 C 6.587248 6.980424 8.277337 6.710035 5.511135 30 C 7.538296 7.938142 9.403707 7.727684 6.302803 31 C 8.919002 9.261769 10.705439 9.041684 7.719909 32 H 1.093370 2.820463 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184150 2.624530 34 H 2.746416 1.088995 2.863247 4.224677 3.072347 35 H 2.167545 4.191450 3.541560 1.090542 2.755586 36 H 2.171109 4.245532 2.704404 1.092563 3.447502 37 H 2.163677 4.706013 4.018098 1.092474 2.726292 38 H 3.224471 2.424238 2.713671 3.780691 3.754839 39 H 3.754625 3.880246 2.130405 3.633756 4.938846 40 H 5.160705 5.067991 3.424296 5.641643 6.474511 41 H 5.625669 5.706040 3.422494 5.392155 7.024245 42 H 4.987943 2.864166 3.752780 6.272074 5.569090 43 H 4.950316 5.421673 7.181544 5.813789 3.495957 44 H 6.467530 4.458257 4.880722 7.254568 7.021153 45 H 6.338563 6.920613 8.607335 6.861665 4.845967 46 H 4.582873 5.062872 6.147762 4.727696 3.726421 47 H 8.289245 8.742252 10.415554 8.629907 6.866062 48 H 7.054415 7.379932 8.513129 7.064597 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630551 6.796696 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146602 6.838996 4.231646 4.779694 22 C 6.655548 7.280626 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769767 1.475712 9.254055 9.142608 25 C 4.684391 4.172362 7.311615 5.295860 4.835217 26 C 9.124107 9.134301 2.510020 10.489381 10.501547 27 C 8.073706 7.529187 2.484021 9.380174 8.907312 28 C 10.313389 10.123055 3.780481 11.671356 11.503166 29 C 9.392489 8.694720 3.763646 10.680737 10.061192 30 C 10.434971 9.928167 4.269690 11.759692 11.305402 31 C 11.782703 11.147543 5.704853 13.092407 12.514314 32 H 2.751628 3.851083 4.310075 3.981718 4.821307 33 H 4.138234 4.472327 3.619672 5.461278 5.724294 34 H 2.923687 4.160110 4.698735 4.202659 5.157697 35 H 4.564426 3.834089 4.110041 5.586307 4.990226 36 H 3.375767 3.006450 5.356515 4.162728 3.855260 37 H 4.557370 4.631747 4.321669 5.525822 5.585495 38 H 3.997464 2.872396 4.913056 5.045467 4.186750 39 H 3.350795 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413432 4.633230 7.090508 4.059970 5.146712 43 H 7.572833 8.317695 2.212357 8.917990 9.575034 44 H 5.568864 4.711397 8.037544 6.063865 5.265450 45 H 9.262027 9.535380 2.740327 10.627912 10.875470 46 H 7.296750 6.558382 2.673252 8.561055 7.928150 47 H 11.252752 11.158063 4.654798 12.618374 12.535890 48 H 9.717820 8.765437 4.630817 10.952221 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793426 8.844269 0.000000 24 C 7.842932 2.537896 9.783399 0.000000 25 C 2.091282 7.716044 5.337625 8.015684 0.000000 26 C 8.968606 3.031573 11.090637 1.400532 9.218922 27 C 7.911815 3.763487 9.721587 1.400280 7.722757 28 C 9.999053 4.411665 12.189179 2.421699 10.037916 29 C 9.059591 4.946479 10.951933 2.422017 8.677994 30 C 10.040985 5.207937 12.127687 2.794162 9.793585 31 C 11.272978 6.619144 13.399382 4.229348 10.874161 32 H 4.832724 4.221108 4.846572 5.693976 5.970465 33 H 3.238960 3.841551 6.110555 4.617377 3.884532 34 H 2.644533 4.519190 5.146454 5.957285 4.136237 35 H 6.343418 4.880604 5.735326 4.918555 6.513549 36 H 6.019895 5.791775 4.337552 6.413326 6.495715 37 H 6.910559 4.657025 5.955674 5.393440 7.551916 38 H 3.704680 5.656235 5.087382 5.588691 3.184518 39 H 4.595927 7.261572 3.369160 7.389750 4.182958 40 H 4.722145 8.516184 2.161388 9.973694 6.026418 41 H 5.584133 9.420608 2.144251 9.811961 5.309043 42 H 1.080325 6.935557 4.875528 8.213562 3.150642 43 H 7.626826 1.079885 9.814518 2.942677 8.520624 44 H 3.135540 8.553137 5.900944 8.605757 1.080410 45 H 9.184291 2.744569 11.344297 2.162199 9.659377 46 H 7.222031 4.025508 8.807305 2.146580 6.913823 47 H 10.899195 5.074821 13.184702 3.404353 11.000461 48 H 9.326968 5.884772 11.093185 3.404988 8.707432 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757507 4.828265 6.832142 6.066855 6.965461 34 H 7.023446 6.362543 8.230711 7.672630 8.517367 35 H 6.212367 4.762250 7.163727 5.942816 7.048781 36 H 7.669812 6.423031 8.738871 7.661708 8.736509 37 H 6.492499 5.654639 7.606939 6.901265 7.786389 38 H 6.948169 5.177810 7.789837 6.254153 7.489428 39 H 8.782789 6.971159 9.663790 8.044027 9.336557 40 H 11.151006 10.207381 12.381713 11.535201 12.558744 41 H 11.193704 9.449229 12.122564 10.524488 11.819394 42 H 9.270904 8.448456 10.383538 9.653847 10.558169 43 H 2.929469 4.299336 4.257899 5.300037 5.282889 44 H 9.812748 8.162290 10.524461 8.998423 10.153259 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279845 3.311401 0.000000 34 H 9.881671 2.593493 1.778245 0.000000 35 H 8.298126 3.058454 4.283803 4.731120 0.000000 36 H 10.024208 2.492586 4.743928 4.530573 1.775881 37 H 9.105285 2.474358 4.898118 4.856638 1.774419 38 H 8.656438 4.034876 2.572680 3.479114 3.481538 39 H 10.486963 4.307001 4.508513 4.617251 3.520161 40 H 13.918172 4.511763 6.141407 4.678060 6.461821 41 H 12.964748 5.797306 6.571438 6.157507 5.546183 42 H 11.838401 4.756443 3.632055 2.540604 6.742308 43 H 6.622804 5.156436 4.671908 5.293434 5.938707 44 H 11.138663 6.907505 4.774802 5.187903 7.120413 45 H 4.583630 6.828213 6.012155 7.076321 6.644637 46 H 4.597356 5.589825 4.283284 5.827581 3.960682 47 H 2.675805 8.947585 7.746700 9.088723 8.163802 48 H 2.675811 8.059966 6.517622 8.175698 6.188124 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815713 0.000000 39 H 3.152550 4.691471 2.393581 0.000000 40 H 4.970541 6.179388 6.022938 4.948347 0.000000 41 H 4.520237 6.286867 4.733697 2.493945 4.298062 42 H 6.245959 7.042926 4.522055 5.254037 4.318841 43 H 6.830356 5.623639 6.644720 8.319400 9.355932 44 H 7.183438 8.308055 3.708364 4.557554 6.825345 45 H 7.949719 6.655163 7.500105 9.294507 11.201771 46 H 5.631552 5.100204 4.219254 5.944302 9.440566 47 H 9.706797 8.492894 8.836098 10.724628 13.291471 48 H 7.932127 7.348979 6.309561 8.009291 11.863968 41 42 43 44 45 41 H 0.000000 42 H 6.041872 0.000000 43 H 10.463811 7.606607 0.000000 44 H 5.539633 4.166564 9.360702 0.000000 45 H 11.637219 9.364688 2.295270 10.334930 0.000000 46 H 8.426099 7.827924 4.765969 7.323279 4.294920 47 H 13.175583 11.237080 4.714672 11.497262 2.454834 48 H 10.460054 10.014796 6.315968 8.904652 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289853229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868684418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000480 -0.000003500 -0.000002352 2 9 0.000000349 -0.000002237 -0.000000348 3 9 -0.000000371 0.000001974 0.000000456 4 8 -0.000000225 0.000001541 0.000000585 5 7 0.000000231 -0.000000799 0.000003298 6 7 0.000000146 -0.000000364 -0.000001603 7 7 -0.000000168 0.000000390 0.000003774 8 7 0.000000305 -0.000000636 0.000005760 9 7 -0.000000430 0.000001899 -0.000000472 10 6 0.000000088 0.000000096 0.000000274 11 6 0.000000091 -0.000000450 -0.000001875 12 6 0.000000334 -0.000001463 0.000001507 13 6 -0.000000010 0.000000757 0.000000035 14 6 -0.000000265 0.000001157 -0.000003060 15 6 0.000000133 -0.000001101 -0.000001680 16 6 0.000000030 -0.000000695 0.000000232 17 6 -0.000000517 0.000002452 0.000000461 18 6 0.000000198 -0.000001493 -0.000001864 19 6 -0.000000157 -0.000000158 -0.000000103 20 6 -0.000000541 0.000002825 0.000000755 21 6 0.000000349 -0.000001498 0.000004180 22 6 0.000000576 -0.000003279 -0.000002188 23 6 -0.000000053 0.000001623 0.000000369 24 6 0.000000131 -0.000000821 -0.000001520 25 6 0.000000035 0.000000478 0.000005804 26 6 0.000000183 -0.000001710 -0.000002029 27 6 -0.000000209 0.000000844 -0.000000808 28 6 0.000000047 -0.000001174 -0.000001577 29 6 -0.000000411 0.000001579 -0.000000614 30 6 -0.000000179 0.000000637 -0.000001055 31 6 0.000000048 0.000001410 -0.000000999 32 1 0.000000159 -0.000001356 -0.000002152 33 1 0.000000325 -0.000001464 0.000001598 34 1 0.000000470 -0.000002546 0.000001134 35 1 -0.000000428 0.000002187 -0.000002740 36 1 -0.000000379 0.000001742 -0.000003034 37 1 -0.000000208 0.000000721 -0.000004443 38 1 -0.000000301 0.000001860 0.000001937 39 1 -0.000000576 0.000003378 0.000000808 40 1 0.000000233 -0.000001176 -0.000000174 41 1 -0.000000691 0.000004200 0.000000979 42 1 0.000000626 -0.000002745 0.000003757 43 1 0.000000723 -0.000004388 -0.000002327 44 1 -0.000000192 0.000001609 0.000006535 45 1 0.000000479 -0.000003029 -0.000002605 46 1 -0.000000275 0.000001630 -0.000000470 47 1 0.000000317 -0.000001798 -0.000002107 48 1 -0.000000502 0.000002892 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006535 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000104 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 100 138 139 149 DE= -4.00D-11 DEPred=-2.51D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00295 0.00412 0.00471 0.00543 0.00694 Eigenvalues --- 0.00819 0.01030 0.01191 0.01543 0.01608 Eigenvalues --- 0.01740 0.01865 0.01994 0.02101 0.02102 Eigenvalues --- 0.02152 0.02165 0.02198 0.02201 0.02215 Eigenvalues --- 0.02226 0.02246 0.02256 0.02273 0.02275 Eigenvalues --- 0.02283 0.02295 0.02320 0.02403 0.02479 Eigenvalues --- 0.02529 0.02708 0.03318 0.03963 0.04486 Eigenvalues --- 0.04986 0.05269 0.05507 0.05611 0.05614 Eigenvalues --- 0.05732 0.05911 0.06732 0.06866 0.07084 Eigenvalues --- 0.08110 0.08448 0.08622 0.09346 0.12547 Eigenvalues --- 0.14517 0.15157 0.15740 0.15945 0.15976 Eigenvalues --- 0.15992 0.16000 0.16005 0.16007 0.16020 Eigenvalues --- 0.16051 0.16101 0.16277 0.16492 0.17273 Eigenvalues --- 0.18395 0.19487 0.21515 0.21980 0.22092 Eigenvalues --- 0.22897 0.22926 0.23266 0.23970 0.24179 Eigenvalues --- 0.24521 0.24820 0.24945 0.25041 0.25316 Eigenvalues --- 0.25865 0.26019 0.26576 0.27378 0.27504 Eigenvalues --- 0.28864 0.29622 0.30076 0.31869 0.32246 Eigenvalues --- 0.32877 0.33653 0.34500 0.34541 0.34562 Eigenvalues --- 0.34657 0.34734 0.35076 0.35147 0.35386 Eigenvalues --- 0.35490 0.35542 0.35610 0.35648 0.35720 Eigenvalues --- 0.35742 0.35989 0.36062 0.36193 0.36988 Eigenvalues --- 0.39258 0.40624 0.42427 0.42597 0.43133 Eigenvalues --- 0.43596 0.43979 0.45503 0.46026 0.46459 Eigenvalues --- 0.46768 0.47014 0.47621 0.47721 0.47882 Eigenvalues --- 0.48716 0.50019 0.50306 0.51886 0.52461 Eigenvalues --- 0.53423 0.54220 0.56184 0.58078 0.61257 Eigenvalues --- 0.65304 0.72285 1.30375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.81566852D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94561582D-03 Quartic linear search produced a step of -0.17826. Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 -0.00000 0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 -0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 -0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84315 0.00000 -0.00000 -0.00000 -0.00000 -2.84315 D6 -0.75740 -0.00000 -0.00000 -0.00000 -0.00000 -0.75740 D7 1.35579 0.00000 -0.00000 -0.00000 -0.00000 1.35579 D8 3.03743 0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00000 0.00000 -1.02795 D11 1.05839 0.00000 0.00000 -0.00000 0.00000 1.05839 D12 3.12152 0.00000 0.00000 -0.00000 0.00000 3.12152 D13 1.97335 0.00000 0.00001 -0.00001 -0.00001 1.97334 D14 -2.22349 0.00000 0.00001 -0.00001 -0.00001 -2.22350 D15 -0.16036 0.00000 0.00001 -0.00001 -0.00001 -0.16036 D16 -0.01600 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02901 -0.00000 -0.00000 0.00001 0.00001 -3.02901 D19 0.11911 0.00000 -0.00000 0.00001 0.00001 0.11912 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 0.00000 3.13552 D26 0.01437 0.00000 -0.00000 0.00000 0.00000 0.01437 D27 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92113 0.00000 0.00000 0.00001 0.00001 -0.92113 D31 1.25054 0.00000 0.00000 0.00001 0.00001 1.25055 D32 -2.98699 0.00000 0.00000 0.00001 0.00001 -2.98698 D33 -2.99194 0.00000 0.00000 0.00001 0.00001 -2.99193 D34 -0.82027 0.00000 0.00000 0.00001 0.00001 -0.82026 D35 1.22539 0.00000 0.00000 0.00001 0.00001 1.22540 D36 1.17489 -0.00000 0.00000 0.00001 0.00001 1.17490 D37 -2.93662 0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89096 -0.00000 0.00000 0.00001 0.00001 -0.89096 D39 1.23017 0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85398 0.00000 -0.00000 0.00001 0.00001 -0.85397 D41 -2.96117 0.00000 -0.00000 0.00001 0.00001 -2.96116 D42 -2.99822 -0.00000 -0.00000 0.00001 0.00001 -2.99821 D43 1.20082 0.00000 -0.00000 0.00001 0.00001 1.20083 D44 -0.90638 0.00000 -0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 0.00000 0.00000 0.00001 0.00001 -0.88801 D46 -2.97217 0.00000 -0.00000 0.00001 0.00001 -2.97216 D47 1.20383 0.00000 -0.00000 0.00001 0.00001 1.20383 D48 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06364 0.00000 0.00000 0.00000 0.00000 0.06365 D50 1.14881 -0.00000 0.00000 0.00000 0.00000 1.14882 D51 -1.99922 -0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 -0.00000 0.00000 -0.00000 -0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 -0.00000 0.00000 -0.00001 -0.00001 1.11855 D55 -0.98382 -0.00000 0.00000 -0.00001 -0.00001 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00001 -0.00001 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00001 -0.00001 -1.07253 D58 3.10829 0.00000 0.00000 -0.00001 -0.00001 3.10828 D59 1.02060 0.00000 0.00000 -0.00001 -0.00001 1.02059 D60 -3.12414 -0.00000 0.00000 -0.00001 -0.00001 -3.12414 D61 1.05667 -0.00000 0.00000 -0.00001 -0.00001 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00001 -0.00001 -1.03102 D63 1.92999 -0.00000 -0.00000 0.00001 0.00001 1.93000 D64 -1.22226 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0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 -0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 -0.00000 -0.00000 0.00000 -0.00000 -2.92632 D90 0.21690 -0.00000 -0.00000 0.00000 -0.00000 0.21690 D91 0.22994 -0.00000 -0.00000 0.00000 -0.00000 0.22994 D92 -2.91002 -0.00000 -0.00000 0.00000 -0.00000 -2.91003 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 -0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 -0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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 0.000014 0.000004 NO Predicted change in Energy=-8.713464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701332 2.596184 2 9 0 -3.549681 -0.999793 1.766536 3 9 0 -6.991866 -0.956867 -1.398959 4 8 0 -0.814836 0.236481 -1.265659 5 7 0 -2.119178 2.019126 0.700680 6 7 0 1.555771 -1.052691 0.249859 7 7 0 -1.848936 2.725762 -0.421594 8 7 0 -3.658766 3.572137 0.623515 9 7 0 8.633155 0.990320 -1.670461 10 6 0 -1.514148 -0.222368 -0.134595 11 6 0 -0.878717 -1.580857 0.288806 12 6 0 -1.367169 0.817517 1.004013 13 6 0 -2.998763 -0.433019 -0.467692 14 6 0 -0.818948 -2.561854 -0.886577 15 6 0 0.489497 -1.408407 0.897806 16 6 0 -3.943042 -0.806075 0.487347 17 6 0 -3.470919 -0.247499 -1.767019 18 6 0 2.659021 -0.984274 1.074834 19 6 0 -5.286138 -0.988391 0.208175 20 6 0 -4.810079 -0.419805 -2.100269 21 6 0 -3.203775 2.529751 1.300528 22 6 0 2.417578 -1.300388 2.383230 23 6 0 -5.695402 -0.787348 -1.100637 24 6 0 3.954072 -0.573986 0.498437 25 6 0 -2.799278 3.644579 -0.421971 26 6 0 5.152257 -0.726569 1.207351 27 6 0 3.990507 -0.017027 -0.785795 28 6 0 6.357687 -0.323868 0.655593 29 6 0 5.190541 0.387174 -1.349124 30 6 0 6.379751 0.236126 -0.627238 31 6 0 7.625951 0.652944 -1.204305 32 1 0 -1.530209 -1.997644 1.061661 33 1 0 -0.313016 1.081605 1.107492 34 1 0 -1.735175 0.429378 1.952607 35 1 0 -0.160323 -2.178861 -1.666840 36 1 0 -1.815101 -2.714643 -1.308513 37 1 0 -0.436391 -3.527072 -0.546717 38 1 0 -1.012713 1.183289 -1.366112 39 1 0 -2.758115 0.033311 -2.532456 40 1 0 -5.983038 -1.274844 0.985318 41 1 0 -5.163986 -0.273355 -3.113402 42 1 0 -3.613114 2.120633 2.212759 43 1 0 3.102491 -1.307214 3.218095 44 1 0 -2.866918 4.390548 -1.200587 45 1 0 5.152767 -1.174192 2.194901 46 1 0 3.064223 0.097108 -1.336122 47 1 0 7.280693 -0.446798 1.210503 48 1 0 5.210202 0.820067 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755345 4.676627 0.000000 4 O 4.599899 4.266376 6.292658 0.000000 5 N 5.073727 3.506603 6.083429 2.957299 0.000000 6 N 2.560114 5.326233 8.705738 3.094921 4.810879 7 N 5.960643 4.643297 6.400525 2.824593 1.353463 8 N 7.159222 4.713909 5.975938 4.773208 2.188179 9 N 9.348039 12.813860 15.748223 9.486658 11.058635 10 C 3.851063 2.891727 5.669524 1.406729 2.467396 11 C 2.834487 3.107309 6.372480 2.392313 3.829917 12 C 3.663055 2.940649 6.368668 2.407090 1.449619 13 C 5.014791 2.369919 4.133587 2.419612 2.855133 14 C 3.920873 4.115331 6.398705 2.823898 5.019499 15 C 1.745048 4.151701 7.838993 3.014552 4.311848 16 C 5.234229 1.352251 3.588345 3.734384 3.369533 17 C 6.251298 3.613608 3.610504 2.745975 3.613078 18 C 2.534346 6.247134 9.962932 4.363007 5.656111 19 C 6.542557 2.333216 2.343797 4.864672 4.395152 20 C 7.400010 4.108183 2.353820 4.133915 4.586354 21 C 5.942851 3.576939 5.813206 4.189443 1.340487 22 C 1.715562 6.006568 10.146950 5.111248 5.867905 23 C 7.497671 3.587469 1.341101 4.989527 4.889828 24 C 3.981616 7.622053 11.115766 5.148919 6.606776 25 C 7.097823 5.188725 6.301238 4.032983 2.089253 26 C 4.705641 8.724166 12.422786 6.530654 7.789051 27 C 4.968937 8.020889 11.039555 4.835892 6.609370 28 C 6.079627 9.992348 13.521555 7.446495 8.794822 29 C 6.287199 9.382031 12.256425 6.007847 7.765111 30 C 6.759446 10.288405 13.446892 7.222856 8.784887 31 C 8.190484 11.681276 14.707479 8.451277 10.023121 32 H 2.775279 2.360260 6.080096 3.304466 4.075738 33 H 3.334536 3.904172 7.419211 2.568638 2.075250 34 H 3.346023 2.317237 6.386507 3.352830 2.059631 35 H 4.387967 4.966490 6.945143 2.534405 5.202438 36 H 4.787585 3.924972 5.467801 3.116328 5.151494 37 H 3.827547 4.629347 7.092709 3.850250 5.928582 38 H 5.212927 4.584271 6.350718 0.972466 2.488879 39 H 6.458438 4.491683 4.493319 2.328601 3.847709 40 H 6.948970 2.570443 2.608375 5.836207 5.085339 41 H 8.352828 5.191097 2.597624 4.752809 5.391989 42 H 5.822915 3.152808 5.825073 4.845594 2.128035 43 H 2.452447 6.815638 11.105673 6.150812 6.683393 44 H 8.043882 6.190780 6.756433 4.633739 3.130106 45 H 4.439304 8.714730 12.667090 7.041147 8.081532 46 H 4.898187 7.387382 10.111367 3.882202 5.891550 47 H 6.780265 10.858728 14.518105 8.493281 9.731303 48 H 7.108247 9.845516 12.366843 6.148326 8.026232 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612548 10.697928 12.767906 0.000000 10 C 3.203380 2.980926 4.424069 10.334276 0.000000 11 C 2.491427 4.471349 5.864644 10.046163 1.558375 12 C 3.551057 2.430196 3.603349 10.353219 1.548997 13 C 4.652167 3.361863 4.203286 11.780241 1.536037 14 C 3.034527 5.407029 6.926095 10.127916 2.553815 15 C 1.297424 4.929547 6.487614 8.869557 2.546985 16 C 5.509461 4.205392 4.389544 12.885802 2.574306 17 C 5.475742 3.644348 4.509940 12.167585 2.548410 18 C 1.379284 6.027050 7.802499 6.864834 4.411185 19 C 6.842338 5.099598 4.859965 14.184191 3.864219 20 C 6.815254 4.634749 4.967909 13.523820 3.842657 21 C 6.049055 2.199935 1.323605 12.300794 3.533918 22 C 2.314160 6.502312 7.984989 7.766154 4.791663 23 C 7.380634 5.253412 5.111330 14.449648 4.328432 24 C 2.458210 6.738671 8.669560 5.389341 5.515958 25 C 6.440665 1.321884 1.355362 11.802727 4.085025 26 C 3.736022 7.974256 9.821092 4.831787 6.818797 27 C 2.841323 6.461782 8.566191 4.832346 5.546841 28 C 4.873828 8.820955 10.747521 3.509326 7.912047 29 C 4.223921 7.475529 9.609658 3.509792 6.841014 30 C 5.069628 8.599527 10.652003 2.595179 7.922534 31 C 6.470770 9.730503 11.798621 1.159993 9.244017 32 H 3.327947 4.961068 5.978728 10.940128 2.140769 33 H 2.963633 2.720369 4.198931 9.367995 2.164681 34 H 3.990765 3.305019 3.917093 10.997434 2.197735 35 H 2.808375 5.334545 7.110471 9.347137 2.829925 36 H 4.068585 5.512329 6.830478 11.091610 2.771297 37 H 3.275027 6.411619 7.883647 10.194425 3.500352 38 H 3.769361 1.992638 4.082500 9.652597 1.934927 39 H 5.246931 3.540004 4.826449 11.463853 2.713404 40 H 7.577856 5.922419 5.387612 15.027217 4.725769 41 H 7.554735 5.218245 5.569385 13.929826 4.711392 42 H 6.374978 3.227743 2.152822 12.896826 3.924970 43 H 3.356716 7.350432 8.732382 7.730775 5.807820 44 H 7.161900 2.101101 2.150388 12.001417 4.923953 45 H 4.091006 8.430868 10.131140 5.633759 7.126028 46 H 2.472408 5.646708 7.817582 5.650010 4.744177 47 H 5.836495 9.801989 11.669110 3.492050 8.899937 48 H 4.856339 7.560038 9.748414 3.492514 7.154004 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532141 3.910885 3.075548 0.000000 15 C 1.507525 2.900556 3.870908 2.495295 0.000000 16 C 3.166984 3.088384 1.393891 3.838019 4.492069 17 C 3.567040 3.638494 1.394848 3.628273 4.912627 18 C 3.672784 4.411538 5.890143 4.293270 2.217670 19 C 4.447794 4.387821 2.448942 4.861075 5.831806 20 C 4.744610 4.798037 2.438513 4.689408 6.168573 21 C 4.829759 2.528396 3.456391 6.032849 5.414012 22 C 3.915461 4.551052 6.181976 4.770538 2.436318 23 C 5.075496 5.073336 2.792495 5.193697 6.529354 24 C 4.941010 5.523358 7.021053 5.352719 3.585949 25 C 5.612392 3.475147 4.082732 6.531262 6.171752 26 C 6.160047 6.702870 8.326528 6.588483 4.722504 27 C 5.225866 5.710041 7.008861 5.442165 4.126441 28 C 7.353918 7.816493 9.424269 7.674045 5.972482 29 C 6.587249 6.980401 8.277339 6.710043 5.511135 30 C 7.538297 7.938121 9.403708 7.727691 6.302803 31 C 8.919004 9.261747 10.705441 9.041692 7.719910 32 H 1.093370 2.820468 2.635075 2.149385 2.110276 33 H 2.842353 1.091645 3.462445 4.184145 2.624529 34 H 2.746416 1.088996 2.863256 4.224679 3.072332 35 H 2.167545 4.191445 3.541562 1.090542 2.755590 36 H 2.171109 4.245536 2.704411 1.092564 3.447503 37 H 2.163678 4.706013 4.018103 1.092474 2.726290 38 H 3.224471 2.424236 2.713670 3.780687 3.754843 39 H 3.754623 3.880247 2.130405 3.633754 4.938849 40 H 5.160704 5.067995 3.424296 5.641650 6.474505 41 H 5.625666 5.706043 3.422494 5.392154 7.024245 42 H 4.987941 2.864167 3.752784 6.272076 5.569080 43 H 4.950316 5.421669 7.181541 5.813789 3.495956 44 H 6.467527 4.458257 4.880709 7.254562 7.021157 45 H 6.338562 6.920598 8.607333 6.861668 4.845966 46 H 4.582874 5.062851 6.147765 4.727705 3.726422 47 H 8.289245 8.742233 10.415553 8.629913 6.866062 48 H 7.054416 7.379909 8.513132 7.064606 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796700 0.000000 19 C 1.383865 2.783044 7.992288 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512195 4.146604 6.838982 4.231642 4.779698 22 C 6.655539 7.280628 1.367524 8.010957 8.550801 23 C 2.364912 2.384077 8.635267 1.385967 1.384972 24 C 7.900531 7.769773 1.475712 9.254051 9.142613 25 C 4.684376 4.172353 7.311617 5.295845 4.835206 26 C 9.124099 9.134306 2.510020 10.489375 10.501551 27 C 8.073703 7.529196 2.484021 9.380174 8.907321 28 C 10.313382 10.123062 3.780480 11.671351 11.503172 29 C 9.392486 8.694730 3.763646 10.680737 10.061204 30 C 10.434966 9.928176 4.269690 11.759690 11.305412 31 C 11.782700 11.147554 5.704853 13.092407 12.514327 32 H 2.751624 3.851077 4.310074 3.981712 4.821299 33 H 4.138237 4.472324 3.619658 5.461281 5.724293 34 H 2.923698 4.160119 4.698708 4.202672 5.157708 35 H 4.564430 3.834089 4.110050 5.586311 4.990227 36 H 3.375778 3.006453 5.356519 4.162737 3.855262 37 H 4.557379 4.631749 4.321669 5.525830 5.585497 38 H 3.997463 2.872396 4.913062 5.045467 4.186751 39 H 3.350796 1.082977 6.587365 3.865984 2.145380 40 H 2.151582 3.865429 8.647406 1.082440 3.409952 41 H 3.839257 2.163306 8.902032 3.399864 1.083115 42 H 3.413432 4.633239 7.090487 4.059975 5.146723 43 H 7.572823 8.317696 2.212357 8.917979 9.575032 44 H 5.568846 4.711384 8.037552 6.063845 5.265434 45 H 9.262018 9.535383 2.740326 10.627903 10.875471 46 H 7.296749 6.558392 2.673253 8.561056 7.928162 47 H 11.252744 11.158069 4.654797 12.618368 12.535896 48 H 9.717819 8.765449 4.630818 10.952223 10.099610 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793427 8.844262 0.000000 24 C 7.842914 2.537896 9.783399 0.000000 25 C 2.091282 7.716051 5.337612 8.015683 0.000000 26 C 8.968588 3.031572 11.090636 1.400531 9.218923 27 C 7.911795 3.763488 9.721591 1.400280 7.722753 28 C 9.999032 4.411664 12.189180 2.421699 10.037915 29 C 9.059571 4.946479 10.951940 2.422017 8.677990 30 C 10.040964 5.207937 12.127692 2.794163 9.793583 31 C 11.272957 6.619144 13.399389 4.229348 10.874159 32 H 4.832720 4.221106 4.846564 5.693976 5.970460 33 H 3.238962 3.841555 6.110556 4.617355 3.884533 34 H 2.644534 4.519169 5.146467 5.957254 4.136237 35 H 6.343413 4.880609 5.735328 4.918566 6.513543 36 H 6.019898 5.791775 4.337558 6.413333 6.495712 37 H 6.910559 4.657021 5.955678 5.393443 7.551912 38 H 3.704684 5.656245 5.087382 5.588695 3.184521 39 H 4.595932 7.261578 3.369160 7.389761 4.182953 40 H 4.722140 8.516171 2.161388 9.973686 6.026401 41 H 5.584139 9.420609 2.144251 9.811969 5.309035 42 H 1.080325 6.935539 4.875538 8.213536 3.150641 43 H 7.626817 1.079885 9.814510 2.942677 8.520634 44 H 3.135540 8.553150 5.900925 8.605764 1.080410 45 H 9.184274 2.744568 11.344293 2.162199 9.659379 46 H 7.222013 4.025509 8.807312 2.146580 6.913818 47 H 10.899174 5.074819 13.184702 3.404353 11.000461 48 H 9.326947 5.884772 11.093195 3.404988 8.707426 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527796 8.391041 33 H 5.757488 4.828233 6.832119 6.066822 6.965432 34 H 7.023413 6.362512 8.230677 7.672597 8.517333 35 H 6.212377 4.762263 7.163738 5.942829 7.048793 36 H 7.669817 6.423041 8.738878 7.661719 8.736519 37 H 6.492500 5.654644 7.606942 6.901271 7.786394 38 H 6.948174 5.177811 7.789840 6.254154 7.489430 39 H 8.782799 6.971172 9.663802 8.044042 9.336571 40 H 11.150996 10.207377 12.381703 11.535198 12.558738 41 H 11.193712 9.449243 12.122575 10.524505 11.819409 42 H 9.270876 8.448430 10.383508 9.653820 10.558139 43 H 2.929467 4.299336 4.257897 5.300037 5.282889 44 H 9.812757 8.162293 10.524469 8.998428 10.153267 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279816 3.311410 0.000000 34 H 9.881637 2.593499 1.778245 0.000000 35 H 8.298139 3.058454 4.283791 4.731117 0.000000 36 H 10.024219 2.492584 4.743926 4.530581 1.775881 37 H 9.105290 2.474361 4.898115 4.856640 1.774419 38 H 8.656440 4.034875 2.572670 3.479114 3.481530 39 H 10.486980 4.306995 4.508508 4.617257 3.520159 40 H 13.918168 4.511758 6.141411 4.678072 6.461827 41 H 12.964766 5.797298 6.571436 6.157518 5.546183 42 H 11.838371 4.756441 3.632058 2.540606 6.742307 43 H 6.622804 5.156434 4.671915 5.293413 5.938712 44 H 11.138671 6.907499 4.774803 5.187903 7.120405 45 H 4.583631 6.828212 6.012143 7.076290 6.644646 46 H 4.597357 5.589826 4.283250 5.827552 3.960695 47 H 2.675805 8.947584 7.746679 9.088689 8.163813 48 H 2.675812 8.059967 6.517586 8.175666 6.188137 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815709 0.000000 39 H 3.152548 4.691469 2.393581 0.000000 40 H 4.970552 6.179398 6.022937 4.948347 0.000000 41 H 4.520237 6.286867 4.733698 2.493945 4.298062 42 H 6.245967 7.042929 4.522060 5.254046 4.318844 43 H 6.830355 5.623634 6.644732 8.319407 9.355917 44 H 7.183432 8.308050 3.708367 4.557545 6.825324 45 H 7.949722 6.655163 7.500111 9.294515 11.201758 46 H 5.631564 5.100210 4.219253 5.944317 9.440565 47 H 9.706803 8.492896 8.836102 10.724639 13.291460 48 H 7.932139 7.348985 6.309559 8.009308 11.863967 41 42 43 44 45 41 H 0.000000 42 H 6.041885 0.000000 43 H 10.463812 7.606589 0.000000 44 H 5.539618 4.166563 9.360719 0.000000 45 H 11.637224 9.364661 2.295267 10.334941 0.000000 46 H 8.426114 7.827902 4.765970 7.323280 4.294920 47 H 13.175593 11.237048 4.714670 11.497271 2.454834 48 H 10.460074 10.014770 6.315968 8.904654 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295717762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874548669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3448 3212. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2713 42. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000567 -0.000003392 -0.000002235 2 9 0.000000371 -0.000002276 -0.000000525 3 9 -0.000000322 0.000002025 0.000000465 4 8 -0.000000291 0.000001679 0.000000540 5 7 0.000000029 -0.000001221 0.000003050 6 7 0.000000087 -0.000000558 -0.000001771 7 7 0.000000115 0.000000641 0.000004291 8 7 0.000000125 -0.000000673 0.000005601 9 7 -0.000000135 0.000001993 -0.000000740 10 6 0.000000041 0.000000286 0.000000145 11 6 0.000000134 -0.000000603 -0.000001715 12 6 0.000000404 -0.000001071 0.000001651 13 6 -0.000000116 0.000000643 0.000000211 14 6 -0.000000239 0.000001184 -0.000003047 15 6 0.000000052 -0.000001070 -0.000001850 16 6 0.000000037 -0.000000589 0.000000024 17 6 -0.000000386 0.000002359 0.000000654 18 6 0.000000119 -0.000001459 -0.000001825 19 6 0.000000182 -0.000000161 0.000000175 20 6 -0.000000462 0.000002879 0.000000652 21 6 0.000000531 -0.000001604 0.000004283 22 6 0.000000536 -0.000003297 -0.000002091 23 6 -0.000000376 0.000001562 0.000000294 24 6 0.000000116 -0.000000825 -0.000001540 25 6 -0.000000047 0.000000701 0.000005595 26 6 0.000000296 -0.000001703 -0.000001879 27 6 -0.000000163 0.000000792 -0.000000898 28 6 0.000000300 -0.000001080 -0.000001852 29 6 -0.000000166 0.000001661 -0.000000584 30 6 0.000000013 0.000000654 -0.000001144 31 6 -0.000000744 0.000001191 -0.000000452 32 1 0.000000181 -0.000001402 -0.000002227 33 1 0.000000260 -0.000001509 0.000001786 34 1 0.000000370 -0.000002632 0.000000992 35 1 -0.000000422 0.000002166 -0.000002711 36 1 -0.000000365 0.000001780 -0.000003027 37 1 -0.000000252 0.000000704 -0.000004390 38 1 -0.000000304 0.000001763 0.000001870 39 1 -0.000000531 0.000003405 0.000000814 40 1 0.000000177 -0.000001188 -0.000000200 41 1 -0.000000748 0.000004232 0.000000948 42 1 0.000000533 -0.000002953 0.000003644 43 1 0.000000710 -0.000004351 -0.000002314 44 1 -0.000000066 0.000001646 0.000006568 45 1 0.000000459 -0.000003046 -0.000002663 46 1 -0.000000318 0.000001669 -0.000000427 47 1 0.000000229 -0.000001831 -0.000002179 48 1 -0.000000523 0.000002880 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000110 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 100 138 139 150 DE= 4.23D-11 DEPred=-8.71D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00296 0.00348 0.00449 0.00475 0.00622 Eigenvalues --- 0.00832 0.01020 0.01181 0.01508 0.01576 Eigenvalues --- 0.01706 0.01867 0.01994 0.02102 0.02108 Eigenvalues --- 0.02151 0.02165 0.02198 0.02201 0.02214 Eigenvalues --- 0.02225 0.02246 0.02255 0.02269 0.02272 Eigenvalues --- 0.02283 0.02296 0.02317 0.02414 0.02488 Eigenvalues --- 0.02534 0.02704 0.03338 0.03970 0.04543 Eigenvalues --- 0.04985 0.05270 0.05513 0.05608 0.05623 Eigenvalues --- 0.05736 0.05896 0.06729 0.06856 0.07102 Eigenvalues --- 0.08130 0.08437 0.08650 0.09345 0.12485 Eigenvalues --- 0.14519 0.15236 0.15750 0.15938 0.15964 Eigenvalues --- 0.15991 0.15999 0.16004 0.16007 0.16020 Eigenvalues --- 0.16050 0.16097 0.16254 0.16485 0.17224 Eigenvalues --- 0.18461 0.19545 0.21564 0.21972 0.22071 Eigenvalues --- 0.22896 0.22915 0.23250 0.23942 0.24157 Eigenvalues --- 0.24492 0.24811 0.24912 0.25029 0.25278 Eigenvalues --- 0.25881 0.26022 0.26556 0.27385 0.27503 Eigenvalues --- 0.28995 0.29678 0.30109 0.31880 0.32257 Eigenvalues --- 0.32834 0.33646 0.34502 0.34556 0.34571 Eigenvalues --- 0.34655 0.34756 0.35063 0.35160 0.35416 Eigenvalues --- 0.35490 0.35542 0.35607 0.35649 0.35722 Eigenvalues --- 0.35744 0.36003 0.36062 0.36194 0.37021 Eigenvalues --- 0.39219 0.40634 0.42440 0.42602 0.43108 Eigenvalues --- 0.43588 0.44021 0.45454 0.46056 0.46559 Eigenvalues --- 0.46765 0.46994 0.47627 0.47720 0.47882 Eigenvalues --- 0.48767 0.49996 0.50306 0.51834 0.52477 Eigenvalues --- 0.53383 0.54247 0.56185 0.58011 0.61346 Eigenvalues --- 0.65294 0.72215 1.30253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.42394320D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53326 0.46674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10707 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 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-3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.261561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701297 2.596195 2 9 0 -3.549692 -0.999831 1.766522 3 9 0 -6.991857 -0.956877 -1.398994 4 8 0 -0.814832 0.236496 -1.265640 5 7 0 -2.119199 2.019123 0.700696 6 7 0 1.555774 -1.052691 0.249861 7 7 0 -1.848944 2.725766 -0.421570 8 7 0 -3.658769 3.572151 0.623540 9 7 0 8.633158 0.990285 -1.670492 10 6 0 -1.514151 -0.222365 -0.134585 11 6 0 -0.878714 -1.580852 0.288813 12 6 0 -1.367192 0.817513 1.004032 13 6 0 -2.998763 -0.433023 -0.467695 14 6 0 -0.818941 -2.561845 -0.886573 15 6 0 0.489500 -1.408396 0.897812 16 6 0 -3.943045 -0.806097 0.487333 17 6 0 -3.470911 -0.247488 -1.767023 18 6 0 2.659024 -0.984263 1.074835 19 6 0 -5.286139 -0.988416 0.208150 20 6 0 -4.810068 -0.419796 -2.100283 21 6 0 -3.203791 2.529755 1.300545 22 6 0 2.417580 -1.300360 2.383235 23 6 0 -5.695396 -0.787357 -1.100662 24 6 0 3.954076 -0.573986 0.498433 25 6 0 -2.799277 3.644595 -0.421942 26 6 0 5.152259 -0.726543 1.207356 27 6 0 3.990513 -0.017062 -0.785815 28 6 0 6.357690 -0.323852 0.655591 29 6 0 5.190548 0.387129 -1.349150 30 6 0 6.379755 0.236107 -0.627255 31 6 0 7.625955 0.652916 -1.204329 32 1 0 -1.530204 -1.997644 1.061666 33 1 0 -0.313042 1.081604 1.107534 34 1 0 -1.735215 0.429366 1.952616 35 1 0 -0.160313 -2.178849 -1.666832 36 1 0 -1.815093 -2.714633 -1.308513 37 1 0 -0.436385 -3.527064 -0.546714 38 1 0 -1.012712 1.183303 -1.366089 39 1 0 -2.758103 0.033335 -2.532451 40 1 0 -5.983042 -1.274883 0.985285 41 1 0 -5.163970 -0.273334 -3.113417 42 1 0 -3.613141 2.120632 2.212770 43 1 0 3.102493 -1.307177 3.218101 44 1 0 -2.866904 4.390570 -1.200552 45 1 0 5.152767 -1.174138 2.194918 46 1 0 3.064231 0.097054 -1.336148 47 1 0 7.280694 -0.446762 1.210508 48 1 0 5.210211 0.819996 -2.342849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599883 4.266376 6.292659 0.000000 5 N 5.073710 3.506620 6.083426 2.957297 0.000000 6 N 2.560114 5.326241 8.705740 3.094919 4.810896 7 N 5.960619 4.643314 6.400529 2.824590 1.353463 8 N 7.159206 4.713950 5.975970 4.773214 2.188179 9 N 9.348040 12.813878 15.748215 9.486655 11.058672 10 C 3.851054 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107303 6.372485 2.392313 3.829918 12 C 3.663040 2.940653 6.368662 2.407092 1.449619 13 C 5.014791 2.369920 4.133587 2.419612 2.855134 14 C 3.920882 4.115314 6.398703 2.823902 5.019499 15 C 1.745048 4.151705 7.838998 3.014544 4.311850 16 C 5.234234 1.352251 3.588345 3.734385 3.369541 17 C 6.251298 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247146 9.962936 4.362998 5.656123 19 C 6.542566 2.333216 2.343797 4.864673 4.395156 20 C 7.400014 4.108183 2.353820 4.133915 4.586348 21 C 5.942840 3.576976 5.813222 4.189447 1.340487 22 C 1.715562 6.006579 10.146958 5.111233 5.867902 23 C 7.497679 3.587469 1.341101 4.989528 4.889826 24 C 3.981617 7.622069 11.115767 5.148914 6.606799 25 C 7.097801 5.188756 6.301262 4.032987 2.089253 26 C 4.705642 8.724180 12.422789 6.530646 7.789062 27 C 4.968938 8.020908 11.039552 4.835894 6.609414 28 C 6.079628 9.992364 13.521555 7.446489 8.794840 29 C 6.287200 9.382050 12.256420 6.007849 7.765157 30 C 6.759447 10.288423 13.446889 7.222855 8.784921 31 C 8.190484 11.681294 14.707474 8.451276 10.023157 32 H 2.775283 2.360251 6.080107 3.304466 4.075738 33 H 3.334501 3.904170 7.419209 2.568648 2.075250 34 H 3.346024 2.317232 6.386489 3.352831 2.059631 35 H 4.387971 4.966477 6.945139 2.534412 5.202441 36 H 4.787594 3.924948 5.467795 3.116331 5.151490 37 H 3.827564 4.629325 7.092705 3.850254 5.928582 38 H 5.212906 4.584276 6.350719 0.972466 2.488876 39 H 6.458434 4.491683 4.493320 2.328602 3.847700 40 H 6.948981 2.570443 2.608375 5.836208 5.085347 41 H 8.352833 5.191097 2.597624 4.752810 5.391980 42 H 5.822913 3.152848 5.825086 4.845599 2.128035 43 H 2.452447 6.815652 11.105682 6.150796 6.683387 44 H 8.043856 6.190812 6.756464 4.633742 3.130106 45 H 4.439305 8.714741 12.667096 7.041136 8.081529 46 H 4.898187 7.387402 10.111362 3.882210 5.891607 47 H 6.780266 10.858743 14.518107 8.493273 9.731314 48 H 7.108248 9.845537 12.366835 6.148333 8.026289 6 7 8 9 10 6 N 0.000000 7 N 5.130270 0.000000 8 N 6.979990 2.254792 0.000000 9 N 7.612547 10.697952 12.767933 0.000000 10 C 3.203386 2.980927 4.424081 10.334284 0.000000 11 C 2.491427 4.471348 5.864656 10.046161 1.558375 12 C 3.551080 2.430197 3.603350 10.353258 1.548997 13 C 4.652170 3.361869 4.203311 11.780243 1.536038 14 C 3.034519 5.407030 6.926109 10.127899 2.553815 15 C 1.297424 4.929542 6.487620 8.869556 2.546985 16 C 5.509467 4.205404 4.389581 12.885810 2.574306 17 C 5.475741 3.644347 4.509959 12.167576 2.548410 18 C 1.379284 6.027050 7.802506 6.864834 4.411188 19 C 6.842342 5.099608 4.860005 14.184195 3.864219 20 C 6.815254 4.634749 4.967932 13.523808 3.842658 21 C 6.049076 2.199935 1.323606 12.300830 3.533928 22 C 2.314160 6.502297 7.984981 7.766156 4.791660 23 C 7.380636 5.253417 5.111363 14.449643 4.328432 24 C 2.458210 6.738680 8.669574 5.389341 5.515963 25 C 6.440674 1.321884 1.355362 11.802746 4.085033 26 C 3.736023 7.974252 9.821091 4.831787 6.818799 27 C 2.841321 6.461815 8.566228 4.832345 5.546853 28 C 4.873830 8.820958 10.747527 3.509327 7.912051 29 C 4.223919 7.475565 9.609697 3.509790 6.841026 30 C 5.069628 8.599547 10.652026 2.595179 7.922543 31 C 6.470770 9.730526 11.798646 1.159993 9.244026 32 H 3.327947 4.961068 5.978743 10.940126 2.140769 33 H 2.963661 2.720372 4.198925 9.368045 2.164684 34 H 3.990799 3.305019 3.917092 10.997487 2.197733 35 H 2.808363 5.334548 7.110486 9.347115 2.829927 36 H 4.068578 5.512328 6.830492 11.091591 2.771294 37 H 3.275019 6.411620 7.883661 10.194407 3.500352 38 H 3.769362 1.992634 4.082503 9.652603 1.934928 39 H 5.246928 3.539997 4.826458 11.463837 2.713404 40 H 7.577861 5.922432 5.387657 15.027224 4.725769 41 H 7.554734 5.218241 5.569401 13.929807 4.711392 42 H 6.375004 3.227743 2.152822 12.896870 3.924980 43 H 3.356717 7.350413 8.732368 7.730778 5.807815 44 H 7.161904 2.101101 2.150388 12.001426 4.923961 45 H 4.091009 8.430850 10.131124 5.633760 7.126027 46 H 2.472404 5.646758 7.817635 5.650008 4.744193 47 H 5.836496 9.801985 11.669106 3.492052 8.899939 48 H 4.856337 7.560089 9.748468 3.492511 7.154019 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075543 0.000000 15 C 1.507525 2.900562 3.870909 2.495295 0.000000 16 C 3.166983 3.088383 1.393891 3.838007 4.492073 17 C 3.567045 3.638490 1.394848 3.628276 4.912628 18 C 3.672784 4.411556 5.890146 4.293266 2.217670 19 C 4.447795 4.387818 2.448942 4.861065 5.831811 20 C 4.744616 4.798031 2.438513 4.689409 6.168576 21 C 4.829770 2.528397 3.456409 6.032859 5.414021 22 C 3.915461 4.551054 6.181978 4.770541 2.436318 23 C 5.075500 5.073331 2.792495 5.193694 6.529359 24 C 4.941010 5.523386 7.021057 5.352711 3.585949 25 C 5.612399 3.475149 4.082751 6.531272 6.171751 26 C 6.160049 6.702887 8.326530 6.588483 4.722506 27 C 5.225863 5.710086 7.008866 5.442143 4.126440 28 C 7.353919 7.816517 9.424272 7.674042 5.972483 29 C 6.587246 6.980447 8.277344 6.710021 5.511134 30 C 7.538296 7.938157 9.403712 7.727678 6.302803 31 C 8.919002 9.261784 10.705444 9.041678 7.719909 32 H 1.093369 2.820462 2.635081 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184150 2.624529 34 H 2.746417 1.088995 2.863245 4.224677 3.072350 35 H 2.167545 4.191451 3.541558 1.090542 2.755587 36 H 2.171109 4.245531 2.704402 1.092563 3.447502 37 H 2.163678 4.706014 4.018098 1.092474 2.726293 38 H 3.224471 2.424238 2.713672 3.780690 3.754836 39 H 3.754629 3.880243 2.130405 3.633762 4.938848 40 H 5.160703 5.067992 3.424296 5.641637 6.474510 41 H 5.625673 5.706037 3.422494 5.392160 7.024247 42 H 4.987954 2.864167 3.752800 6.272087 5.569094 43 H 4.950316 5.421669 7.181542 5.813792 3.495957 44 H 6.467534 4.458258 4.880729 7.254572 7.021153 45 H 6.338566 6.920604 8.607334 6.861677 4.845970 46 H 4.582869 5.062906 6.147771 4.727673 3.726419 47 H 8.289247 8.742251 10.415554 8.629913 6.866063 48 H 7.054412 7.379963 8.513137 7.064578 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796698 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512224 4.146614 6.838997 4.231669 4.779708 22 C 6.655547 7.280626 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900539 7.769770 1.475712 9.254057 9.142610 25 C 4.684404 4.172367 7.311615 5.295874 4.835223 26 C 9.124107 9.134303 2.510020 10.489382 10.501549 27 C 8.073713 7.529191 2.484021 9.380179 8.907315 28 C 10.313390 10.123057 3.780481 11.671358 11.503168 29 C 9.392496 8.694724 3.763646 10.680743 10.061195 30 C 10.434975 9.928171 4.269691 11.759696 11.305404 31 C 11.782708 11.147547 5.704853 13.092411 12.514317 32 H 2.751626 3.851087 4.310075 3.981718 4.821311 33 H 4.138235 4.472326 3.619676 5.461278 5.724293 34 H 2.923686 4.160106 4.698743 4.202657 5.157692 35 H 4.564421 3.834091 4.110041 5.586303 4.990227 36 H 3.375760 3.006454 5.356514 4.162721 3.855263 37 H 4.557366 4.631751 4.321668 5.525818 5.585498 38 H 3.997466 2.872395 4.913054 5.045469 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413461 4.633246 7.090509 4.060000 5.146731 43 H 7.572832 8.317694 2.212357 8.917990 9.575034 44 H 5.568876 4.711401 8.037543 6.063879 5.265456 45 H 9.262025 9.535381 2.740327 10.627911 10.875471 46 H 7.296759 6.558388 2.673253 8.561062 7.928154 47 H 11.252752 11.158065 4.654798 12.618375 12.535892 48 H 9.717829 8.765442 4.630818 10.952228 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793445 8.844269 0.000000 24 C 7.842937 2.537896 9.783401 0.000000 25 C 2.091282 7.716035 5.337636 8.015690 0.000000 26 C 8.968597 3.031572 11.090638 1.400532 9.218914 27 C 7.911839 3.763489 9.721590 1.400280 7.722783 28 C 9.999048 4.411665 12.189181 2.421699 10.037913 29 C 9.059617 4.946480 10.951937 2.422017 8.678023 30 C 10.040996 5.207938 12.127690 2.794163 9.793599 31 C 11.272991 6.619145 13.399385 4.229348 10.874177 32 H 4.832733 4.221108 4.846574 5.693976 5.970469 33 H 3.238955 3.841544 6.110554 4.617388 3.884531 34 H 2.644532 4.519192 5.146450 5.957297 4.136236 35 H 6.343425 4.880607 5.735324 4.918552 6.513553 36 H 6.019906 5.791778 4.337551 6.413324 6.495721 37 H 6.910569 4.657030 5.955673 5.393435 7.551921 38 H 3.704686 5.656229 5.087384 5.588693 3.184522 39 H 4.595934 7.261571 3.369160 7.389753 4.182958 40 H 4.722170 8.516183 2.161388 9.973695 6.026434 41 H 5.584144 9.420609 2.144251 9.811963 5.309047 42 H 1.080325 6.935549 4.875553 8.213567 3.150641 43 H 7.626814 1.079885 9.814518 2.942678 8.520612 44 H 3.135540 8.553128 5.900955 8.605762 1.080410 45 H 9.184269 2.744566 11.344297 2.162199 9.659355 46 H 7.222070 4.025510 8.807309 2.146579 6.913866 47 H 10.899183 5.074819 13.184703 3.404353 11.000450 48 H 9.327005 5.884774 11.093190 3.404988 8.707476 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149326 8.073744 7.527794 8.391040 33 H 5.757506 4.828294 6.832146 6.066884 6.965479 34 H 7.023449 6.362568 8.230718 7.672655 8.517384 35 H 6.212373 4.762234 7.163730 5.942801 7.048775 36 H 7.669817 6.423018 8.738873 7.661695 8.736504 37 H 6.492505 5.654618 7.606941 6.901245 7.786380 38 H 6.948165 5.177824 7.789836 6.254168 7.489435 39 H 8.782790 6.971162 9.663792 8.044030 9.336560 40 H 11.151006 10.207386 12.381714 11.535206 12.558748 41 H 11.193706 9.449232 12.122567 10.524490 11.819396 42 H 9.270895 8.448479 10.383534 9.653871 10.558179 43 H 2.929466 4.299339 4.257898 5.300040 5.282891 44 H 9.812739 8.162316 10.524457 8.998453 10.153273 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279865 3.311398 0.000000 34 H 9.881689 2.593492 1.778245 0.000000 35 H 8.298119 3.058454 4.283805 4.731121 0.000000 36 H 10.024202 2.492585 4.743927 4.530570 1.775881 37 H 9.105274 2.474359 4.898118 4.856639 1.774419 38 H 8.656446 4.034875 2.572681 3.479114 3.481537 39 H 10.486966 4.307005 4.508512 4.617247 3.520166 40 H 13.918177 4.511761 6.141407 4.678058 6.461815 41 H 12.964750 5.797312 6.571437 6.157503 5.546186 42 H 11.838413 4.756455 3.632049 2.540604 6.742319 43 H 6.622806 5.156436 4.671899 5.293434 5.938710 44 H 11.138679 6.907509 4.774802 5.187902 7.120416 45 H 4.583630 6.828215 6.012142 7.076315 6.644650 46 H 4.597356 5.589822 4.283327 5.827614 3.960653 47 H 2.675805 8.947587 7.746698 9.088726 8.163810 48 H 2.675811 8.059964 6.517661 8.175729 6.188101 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152558 4.691478 2.393578 0.000000 40 H 4.970532 6.179381 6.022941 4.948347 0.000000 41 H 4.520243 6.286874 4.733697 2.493945 4.298062 42 H 6.245974 7.042940 4.522061 5.254048 4.318874 43 H 6.830359 5.623645 6.644712 8.319399 9.355932 44 H 7.183444 8.308059 3.708368 4.557553 6.825361 45 H 7.949731 6.655180 7.500096 9.294508 11.201769 46 H 5.631532 5.100171 4.219278 5.944307 9.440573 47 H 9.706803 8.492902 8.836093 10.724629 13.291471 48 H 7.932108 7.348950 6.309582 8.009295 11.863975 41 42 43 44 45 41 H 0.000000 42 H 6.041888 0.000000 43 H 10.463812 7.606596 0.000000 44 H 5.539636 4.166563 9.360690 0.000000 45 H 11.637222 9.364666 2.295262 10.334908 0.000000 46 H 8.426101 7.827962 4.765974 7.323322 4.294920 47 H 13.175586 11.237067 4.714669 11.497249 2.454834 48 H 10.460056 10.014831 6.315972 8.904697 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9282381992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8861213741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1381 814. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000662 -0.000003654 -0.000002301 2 9 0.000000403 -0.000002231 -0.000000358 3 9 -0.000000347 0.000001996 0.000000480 4 8 -0.000000287 0.000001699 0.000000648 5 7 0.000000373 -0.000000807 0.000003345 6 7 0.000000154 -0.000000261 -0.000001738 7 7 0.000000008 0.000000652 0.000004192 8 7 0.000000074 -0.000000801 0.000005687 9 7 -0.000000447 0.000001969 -0.000000391 10 6 -0.000000087 0.000000244 0.000000090 11 6 0.000000016 -0.000000342 -0.000001865 12 6 0.000000274 -0.000001419 0.000001535 13 6 -0.000000015 0.000000684 0.000000381 14 6 -0.000000243 0.000001189 -0.000002995 15 6 0.000000063 -0.000001207 -0.000001686 16 6 -0.000000025 -0.000000571 -0.000000053 17 6 -0.000000384 0.000002321 0.000000528 18 6 0.000000309 -0.000001593 -0.000001773 19 6 0.000000037 -0.000000118 0.000000030 20 6 -0.000000564 0.000002844 0.000000679 21 6 0.000000273 -0.000001578 0.000004130 22 6 0.000000447 -0.000003198 -0.000002260 23 6 -0.000000198 0.000001607 0.000000372 24 6 0.000000105 -0.000000786 -0.000001537 25 6 0.000000080 0.000000462 0.000005456 26 6 0.000000111 -0.000001877 -0.000002094 27 6 -0.000000144 0.000000855 -0.000000628 28 6 0.000000174 -0.000001177 -0.000001649 29 6 -0.000000521 0.000001749 -0.000000730 30 6 -0.000000339 0.000000594 -0.000000785 31 6 0.000000193 0.000001364 -0.000001195 32 1 0.000000157 -0.000001430 -0.000002121 33 1 0.000000339 -0.000001511 0.000001568 34 1 0.000000515 -0.000002542 0.000001108 35 1 -0.000000433 0.000002160 -0.000002746 36 1 -0.000000350 0.000001721 -0.000003044 37 1 -0.000000199 0.000000700 -0.000004432 38 1 -0.000000312 0.000001734 0.000001931 39 1 -0.000000588 0.000003370 0.000000767 40 1 0.000000190 -0.000001113 -0.000000193 41 1 -0.000000669 0.000004182 0.000000944 42 1 0.000000654 -0.000002846 0.000003733 43 1 0.000000682 -0.000004365 -0.000002305 44 1 -0.000000188 0.000001625 0.000006547 45 1 0.000000513 -0.000003125 -0.000002661 46 1 -0.000000294 0.000001712 -0.000000473 47 1 0.000000317 -0.000001873 -0.000002159 48 1 -0.000000487 0.000002990 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006547 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000783 RMS 0.000000143 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 72 119 131 138 139 151 DE= 1.18D-11 DEPred=-3.26D-11 R=-3.63D-01 Trust test=-3.63D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00297 0.00348 0.00457 0.00625 0.00667 Eigenvalues --- 0.00837 0.01001 0.01199 0.01529 0.01671 Eigenvalues --- 0.01857 0.01941 0.02007 0.02101 0.02110 Eigenvalues --- 0.02151 0.02163 0.02195 0.02201 0.02214 Eigenvalues --- 0.02222 0.02246 0.02255 0.02270 0.02276 Eigenvalues --- 0.02286 0.02292 0.02328 0.02367 0.02467 Eigenvalues --- 0.02547 0.02709 0.03945 0.03989 0.04758 Eigenvalues --- 0.04980 0.05336 0.05536 0.05611 0.05685 Eigenvalues --- 0.05827 0.06682 0.06806 0.06964 0.07050 Eigenvalues --- 0.08346 0.08482 0.08801 0.09343 0.12390 Eigenvalues --- 0.14521 0.15217 0.15696 0.15945 0.15959 Eigenvalues --- 0.15998 0.16000 0.16007 0.16010 0.16015 Eigenvalues --- 0.16049 0.16098 0.16221 0.16518 0.17490 Eigenvalues --- 0.18626 0.19889 0.21836 0.22009 0.22569 Eigenvalues --- 0.22896 0.23172 0.23470 0.23957 0.24267 Eigenvalues --- 0.24668 0.24836 0.25008 0.25270 0.25468 Eigenvalues --- 0.25907 0.26398 0.26612 0.27465 0.28948 Eigenvalues --- 0.29403 0.29816 0.30725 0.31880 0.32271 Eigenvalues --- 0.32957 0.34015 0.34509 0.34549 0.34559 Eigenvalues --- 0.34663 0.34832 0.35087 0.35168 0.35401 Eigenvalues --- 0.35490 0.35548 0.35612 0.35649 0.35722 Eigenvalues --- 0.35836 0.36043 0.36112 0.36408 0.37124 Eigenvalues --- 0.39363 0.40582 0.42256 0.42596 0.43144 Eigenvalues --- 0.43575 0.44050 0.45741 0.46065 0.46328 Eigenvalues --- 0.46802 0.47012 0.47625 0.47724 0.47873 Eigenvalues --- 0.48669 0.50069 0.50325 0.51811 0.52467 Eigenvalues --- 0.53125 0.54140 0.56154 0.56890 0.61307 Eigenvalues --- 0.65070 0.68543 1.29540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.45831448D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97403978D-03 Quartic linear search produced a step of -0.55013. Iteration 1 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 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-3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00165 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 0.000024 0.000004 NO Predicted change in Energy=-3.849755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701316 2.596198 2 9 0 -3.549695 -0.999821 1.766528 3 9 0 -6.991859 -0.956856 -1.398988 4 8 0 -0.814828 0.236479 -1.265640 5 7 0 -2.119183 2.019122 0.700687 6 7 0 1.555770 -1.052700 0.249864 7 7 0 -1.848912 2.725766 -0.421575 8 7 0 -3.658755 3.572147 0.623505 9 7 0 8.633139 0.990333 -1.670486 10 6 0 -1.514148 -0.222374 -0.134582 11 6 0 -0.878718 -1.580862 0.288823 12 6 0 -1.367184 0.817509 1.004030 13 6 0 -2.998761 -0.433027 -0.467691 14 6 0 -0.818950 -2.561862 -0.886559 15 6 0 0.489498 -1.408408 0.897818 16 6 0 -3.943046 -0.806090 0.487338 17 6 0 -3.470908 -0.247495 -1.767020 18 6 0 2.659022 -0.984274 1.074836 19 6 0 -5.286141 -0.988400 0.208156 20 6 0 -4.810066 -0.419795 -2.100280 21 6 0 -3.203787 2.529752 1.300518 22 6 0 2.417583 -1.300377 2.383235 23 6 0 -5.695396 -0.787344 -1.100657 24 6 0 3.954071 -0.573988 0.498433 25 6 0 -2.799246 3.644592 -0.421963 26 6 0 5.152259 -0.726568 1.207342 27 6 0 3.990499 -0.017031 -0.785801 28 6 0 6.357687 -0.323865 0.655577 29 6 0 5.190529 0.387173 -1.349135 30 6 0 6.379742 0.236128 -0.627254 31 6 0 7.625938 0.652952 -1.204326 32 1 0 -1.530209 -1.997647 1.061678 33 1 0 -0.313033 1.081593 1.107532 34 1 0 -1.735211 0.429368 1.952616 35 1 0 -0.160320 -2.178874 -1.666820 36 1 0 -1.815103 -2.714646 -1.308497 37 1 0 -0.436400 -3.527080 -0.546694 38 1 0 -1.012700 1.183288 -1.366091 39 1 0 -2.758098 0.033321 -2.532450 40 1 0 -5.983047 -1.274858 0.985292 41 1 0 -5.163967 -0.273335 -3.113414 42 1 0 -3.613149 2.120628 2.212736 43 1 0 3.102498 -1.307194 3.218099 44 1 0 -2.866862 4.390567 -1.200574 45 1 0 5.152774 -1.174191 2.194891 46 1 0 3.064212 0.097102 -1.336123 47 1 0 7.280695 -0.446792 1.210483 48 1 0 5.210185 0.820066 -2.342823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755363 4.676626 0.000000 4 O 4.599886 4.266377 6.292658 0.000000 5 N 5.073721 3.506622 6.083425 2.957296 0.000000 6 N 2.560114 5.326241 8.705738 3.094911 4.810885 7 N 5.960624 4.643323 6.400543 2.824592 1.353463 8 N 7.159222 4.713946 5.975946 4.773204 2.188179 9 N 9.348038 12.813868 15.748201 9.486637 11.058630 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372487 2.392313 3.829918 12 C 3.663050 2.940653 6.368661 2.407093 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855136 14 C 3.920876 4.115313 6.398706 2.823903 5.019499 15 C 1.745048 4.151708 7.839000 3.014543 4.311849 16 C 5.234242 1.352251 3.588345 3.734385 3.369543 17 C 6.251302 3.613608 3.610504 2.745974 3.613072 18 C 2.534346 6.247147 9.962935 4.362993 5.656114 19 C 6.542575 2.333216 2.343797 4.864672 4.395157 20 C 7.400019 4.108183 2.353820 4.133914 4.586348 21 C 5.942857 3.576968 5.813197 4.189438 1.340487 22 C 1.715562 6.006585 10.146961 5.111232 5.867903 23 C 7.497686 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622066 11.115763 5.148904 6.606780 25 C 7.097811 5.188760 6.301262 4.032981 2.089253 26 C 4.705643 8.724183 12.422786 6.530638 7.789055 27 C 4.968936 8.020896 11.039541 4.835875 6.609370 28 C 6.079629 9.992364 13.521549 7.446478 8.794825 29 C 6.287198 9.382037 12.256406 6.007828 7.765109 30 C 6.759446 10.288415 13.446878 7.222838 8.784886 31 C 8.190483 11.681284 14.707460 8.451258 10.023117 32 H 2.775283 2.360253 6.080111 3.304466 4.075738 33 H 3.334508 3.904170 7.419208 2.568650 2.075250 34 H 3.346038 2.317231 6.386487 3.352831 2.059631 35 H 4.387965 4.966478 6.945142 2.534414 5.202442 36 H 4.787591 3.924947 5.467799 3.116331 5.151490 37 H 3.827555 4.629324 7.092708 3.850256 5.928582 38 H 5.212909 4.584278 6.350720 0.972466 2.488874 39 H 6.458436 4.491683 4.493320 2.328600 3.847699 40 H 6.948991 2.570443 2.608375 5.836207 5.085347 41 H 8.352837 5.191097 2.597624 4.752808 5.391979 42 H 5.822934 3.152829 5.825044 4.845587 2.128035 43 H 2.452447 6.815659 11.105686 6.150795 6.683389 44 H 8.043863 6.190819 6.756471 4.633738 3.130107 45 H 4.439307 8.714750 12.667096 7.041132 8.081538 46 H 4.898184 7.387384 10.111348 3.882184 5.891548 47 H 6.780268 10.858746 14.518103 8.493264 9.731306 48 H 7.108245 9.845519 12.366817 6.148308 8.026227 6 7 8 9 10 6 N 0.000000 7 N 5.130253 0.000000 8 N 6.979979 2.254792 0.000000 9 N 7.612547 10.697892 12.767882 0.000000 10 C 3.203380 2.980932 4.424073 10.334268 0.000000 11 C 2.491426 4.471351 5.864650 10.046161 1.558375 12 C 3.551072 2.430197 3.603350 10.353230 1.548997 13 C 4.652165 3.361881 4.203299 11.780228 1.536037 14 C 3.034522 5.407035 6.926099 10.127913 2.553815 15 C 1.297424 4.929538 6.487618 8.869556 2.546984 16 C 5.509464 4.205416 4.389570 12.885797 2.574307 17 C 5.475735 3.644361 4.509940 12.167559 2.548410 18 C 1.379284 6.027032 7.802499 6.864833 4.411183 19 C 6.842340 5.099621 4.859989 14.184182 3.864220 20 C 6.815249 4.634764 4.967910 13.523791 3.842657 21 C 6.049068 2.199935 1.323606 12.300792 3.533919 22 C 2.314160 6.502289 7.984988 7.766154 4.791660 23 C 7.380633 5.253431 5.111341 14.449628 4.328433 24 C 2.458210 6.738649 8.669556 5.389341 5.515955 25 C 6.440658 1.321884 1.355362 11.802683 4.085032 26 C 3.736022 7.974232 9.821089 4.831787 6.818795 27 C 2.841323 6.461757 8.566180 4.832345 5.546836 28 C 4.873828 8.820928 10.747514 3.509327 7.912044 29 C 4.223921 7.475501 9.609641 3.509790 6.841008 30 C 5.069627 8.599497 10.651988 2.595179 7.922529 31 C 6.470770 9.730470 11.798601 1.159993 9.244011 32 H 3.327947 4.961072 5.978739 10.940127 2.140769 33 H 2.963651 2.720368 4.198929 9.368015 2.164684 34 H 3.990795 3.305019 3.917094 10.997465 2.197733 35 H 2.808364 5.334554 7.110477 9.347128 2.829929 36 H 4.068580 5.512336 6.830480 11.091603 2.771294 37 H 3.275028 6.411624 7.883652 10.194433 3.500352 38 H 3.769349 1.992636 4.082493 9.652569 1.934928 39 H 5.246921 3.540009 4.826440 11.463818 2.713403 40 H 7.577861 5.922444 5.387642 15.027213 4.725770 41 H 7.554728 5.218256 5.569377 13.929789 4.711392 42 H 6.374998 3.227742 2.152822 12.896843 3.924967 43 H 3.356717 7.350404 8.732378 7.730775 5.807816 44 H 7.161886 2.101101 2.150388 12.001351 4.923961 45 H 4.091005 8.430846 10.131142 5.633760 7.126027 46 H 2.472407 5.646686 7.817568 5.650009 4.744170 47 H 5.836495 9.801962 11.669104 3.492051 8.899934 48 H 4.856339 7.560009 9.748392 3.492512 7.153997 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075543 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838008 4.492074 17 C 3.567045 3.638490 1.394848 3.628276 4.912626 18 C 3.672783 4.411550 5.890142 4.293267 2.217670 19 C 4.447797 4.387818 2.448942 4.861067 5.831813 20 C 4.744616 4.798031 2.438513 4.689411 6.168576 21 C 4.829764 2.528396 3.456393 6.032850 5.414021 22 C 3.915461 4.551056 6.181978 4.770539 2.436318 23 C 5.075502 5.073331 2.792495 5.193696 6.529360 24 C 4.941009 5.523373 7.021049 5.352716 3.585949 25 C 5.612398 3.475148 4.082752 6.531270 6.171747 26 C 6.160047 6.702884 8.326526 6.588480 4.722505 27 C 5.225864 5.710055 7.008851 5.442161 4.126440 28 C 7.353917 7.816507 9.424265 7.674043 5.972483 29 C 6.587247 6.980414 8.277327 6.710039 5.511134 30 C 7.538295 7.938134 9.403699 7.727688 6.302803 31 C 8.919002 9.261759 10.705429 9.041690 7.719909 32 H 1.093369 2.820461 2.635082 2.149385 2.110277 33 H 2.842349 1.091645 3.462447 4.184150 2.624526 34 H 2.746418 1.088995 2.863244 4.224677 3.072352 35 H 2.167545 4.191452 3.541559 1.090542 2.755585 36 H 2.171109 4.245531 2.704401 1.092563 3.447502 37 H 2.163677 4.706013 4.018097 1.092474 2.726293 38 H 3.224470 2.424237 2.713675 3.780692 3.754832 39 H 3.754628 3.880243 2.130405 3.633762 4.938846 40 H 5.160706 5.067992 3.424296 5.641640 6.474514 41 H 5.625673 5.706036 3.422494 5.392162 7.024246 42 H 4.987944 2.864166 3.752774 6.272071 5.569095 43 H 4.950316 5.421671 7.181544 5.813790 3.495957 44 H 6.467533 4.458257 4.880735 7.254572 7.021147 45 H 6.338562 6.920612 8.607334 6.861666 4.845967 46 H 4.582871 5.062863 6.147752 4.727700 3.726420 47 H 8.289245 8.742248 10.415549 8.629910 6.866062 48 H 7.054413 7.379920 8.513117 7.064603 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630552 6.796693 0.000000 19 C 1.383865 2.783043 7.992294 0.000000 20 C 2.756214 1.390717 8.135556 2.424631 0.000000 21 C 3.512208 4.146594 6.838994 4.231648 4.779685 22 C 6.655550 7.280625 1.367524 8.010971 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900535 7.769761 1.475712 9.254053 9.142602 25 C 4.684408 4.172367 7.311601 5.295877 4.835223 26 C 9.124106 9.134296 2.510020 10.489382 10.501542 27 C 8.073700 7.529176 2.484021 9.380168 8.907301 28 C 10.313387 10.123047 3.780481 11.671354 11.503158 29 C 9.392482 8.694707 3.763646 10.680729 10.061179 30 C 10.434965 9.928156 4.269690 11.759686 11.305390 31 C 11.782697 11.147530 5.704853 13.092400 12.514301 32 H 2.751629 3.851088 4.310076 3.981721 4.821313 33 H 4.138235 4.472326 3.619667 5.461278 5.724293 34 H 2.923685 4.160105 4.698741 4.202655 5.157691 35 H 4.564422 3.834092 4.110041 5.586305 4.990229 36 H 3.375760 3.006454 5.356515 4.162723 3.855264 37 H 4.557365 4.631751 4.321673 5.525819 5.585499 38 H 3.997468 2.872398 4.913043 5.045471 4.186752 39 H 3.350795 1.082977 6.587352 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902024 3.399864 1.083115 42 H 3.413430 4.633216 7.090513 4.059963 5.146695 43 H 7.572836 8.317694 2.212357 8.917995 9.575035 44 H 5.568884 4.711406 8.037525 6.063887 5.265463 45 H 9.262029 9.535376 2.740327 10.627915 10.875467 46 H 7.296742 6.558370 2.673252 8.561046 7.928138 47 H 11.252751 11.158056 4.654798 12.618374 12.535883 48 H 9.717810 8.765422 4.630817 10.952210 10.099580 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793421 8.844272 0.000000 24 C 7.842924 2.537896 9.783395 0.000000 25 C 2.091282 7.716032 5.337637 8.015662 0.000000 26 C 8.968601 3.031574 11.090635 1.400532 9.218900 27 C 7.911800 3.763486 9.721578 1.400280 7.722726 28 C 9.999042 4.411666 12.189175 2.421699 10.037886 29 C 9.059572 4.946478 10.951923 2.422017 8.677957 30 C 10.040968 5.207936 12.127678 2.794162 9.793549 31 C 11.272957 6.619143 13.399372 4.229348 10.874119 32 H 4.832727 4.221108 4.846578 5.693977 5.970470 33 H 3.238961 3.841544 6.110554 4.617372 3.884531 34 H 2.644534 4.519198 5.146448 5.957289 4.136237 35 H 6.343417 4.880603 5.735326 4.918555 6.513551 36 H 6.019893 5.791776 4.337553 6.413328 6.495720 37 H 6.910560 4.657028 5.955675 5.393447 7.551919 38 H 3.704676 5.656224 5.087385 5.588674 3.184516 39 H 4.595916 7.261569 3.369160 7.389742 4.182956 40 H 4.722151 8.516189 2.161388 9.973693 6.026437 41 H 5.584121 9.420608 2.144251 9.811954 5.309046 42 H 1.080325 6.935566 4.875513 8.213562 3.150642 43 H 7.626827 1.079885 9.814522 2.942677 8.520611 44 H 3.135540 8.553122 5.900962 8.605728 1.080410 45 H 9.184291 2.744571 11.344298 2.162199 9.659359 46 H 7.222013 4.025506 8.807294 2.146579 6.913792 47 H 10.899187 5.074821 13.184699 3.404353 11.000432 48 H 9.326944 5.884771 11.093171 3.404988 8.707390 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391041 33 H 5.757501 4.828257 6.832135 6.066847 6.965453 34 H 7.023451 6.362543 8.230715 7.672628 8.517367 35 H 6.212366 4.762253 7.163728 5.942820 7.048783 36 H 7.669813 6.423032 8.738873 7.661711 8.736512 37 H 6.492505 5.654649 7.606948 6.901277 7.786400 38 H 6.948153 5.177789 7.789817 6.254130 7.489406 39 H 8.782780 6.971146 9.663779 8.044012 9.336543 40 H 11.151008 10.207376 12.381713 11.535194 12.558740 41 H 11.193698 9.449218 12.122555 10.524473 11.819381 42 H 9.270908 8.448448 10.383538 9.653836 10.558161 43 H 2.929470 4.299334 4.257899 5.300035 5.282889 44 H 9.812718 8.162252 10.524423 8.998377 10.153214 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279836 3.311395 0.000000 34 H 9.881669 2.593491 1.778245 0.000000 35 H 8.298130 3.058454 4.283806 4.731122 0.000000 36 H 10.024212 2.492586 4.743927 4.530570 1.775881 37 H 9.105298 2.474357 4.898117 4.856639 1.774419 38 H 8.656414 4.034876 2.572681 3.479113 3.481540 39 H 10.486948 4.307006 4.508513 4.617246 3.520167 40 H 13.918167 4.511766 6.141406 4.678056 6.461818 41 H 12.964733 5.797314 6.571437 6.157501 5.546187 42 H 11.838390 4.756444 3.632057 2.540605 6.742306 43 H 6.622803 5.156437 4.671899 5.293441 5.938706 44 H 11.138610 6.907511 4.774800 5.187903 7.120415 45 H 4.583631 6.828214 6.012150 7.076329 6.644635 46 H 4.597356 5.589824 4.283276 5.827578 3.960686 47 H 2.675805 8.947587 7.746693 9.088728 8.163803 48 H 2.675811 8.059965 6.517613 8.175694 6.188129 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815714 0.000000 39 H 3.152558 4.691478 2.393581 0.000000 40 H 4.970535 6.179383 6.022942 4.948347 0.000000 41 H 4.520244 6.286875 4.733699 2.493945 4.298061 42 H 6.245953 7.042925 4.522050 5.254022 4.318838 43 H 6.830358 5.623643 6.644708 8.319397 9.355939 44 H 7.183446 8.308059 3.708363 4.557556 6.825369 45 H 7.949720 6.655167 7.500091 9.294500 11.201776 46 H 5.631554 5.100214 4.219231 5.944288 9.440558 47 H 9.706799 8.492903 8.836079 10.724617 13.291473 48 H 7.932130 7.348992 6.309535 8.009274 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041852 0.000000 43 H 10.463812 7.606618 0.000000 44 H 5.539642 4.166564 9.360684 0.000000 45 H 11.637216 9.364697 2.295272 10.334906 0.000000 46 H 8.426086 7.827912 4.765967 7.323241 4.294920 47 H 13.175575 11.237081 4.714673 11.497223 2.454835 48 H 10.460037 10.014779 6.315966 8.904600 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833762 0.0627180 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292090625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870921898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 0.000002 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3362 453. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000517 -0.000003488 -0.000002450 2 9 0.000000372 -0.000002253 -0.000000335 3 9 -0.000000451 0.000001947 0.000000428 4 8 -0.000000208 0.000001674 0.000000740 5 7 0.000000016 -0.000000581 0.000003187 6 7 -0.000000105 -0.000000318 -0.000001506 7 7 0.000000017 0.000000249 0.000004289 8 7 -0.000000039 -0.000000740 0.000005801 9 7 -0.000000464 0.000001845 -0.000000485 10 6 -0.000000222 0.000000089 0.000000306 11 6 -0.000000009 -0.000000261 -0.000001850 12 6 0.000000207 -0.000001282 0.000001352 13 6 -0.000000216 0.000000715 0.000000120 14 6 -0.000000250 0.000001130 -0.000003100 15 6 0.000000285 -0.000001293 -0.000001720 16 6 0.000000217 -0.000000506 -0.000000160 17 6 -0.000000244 0.000002474 0.000000816 18 6 0.000000201 -0.000001572 -0.000001859 19 6 0.000000009 -0.000000214 -0.000000001 20 6 -0.000000581 0.000002867 0.000000644 21 6 0.000000823 -0.000001914 0.000004066 22 6 0.000000543 -0.000003248 -0.000002053 23 6 -0.000000099 0.000001591 0.000000468 24 6 0.000000158 -0.000000785 -0.000001518 25 6 0.000000210 0.000000499 0.000005553 26 6 0.000000380 -0.000001690 -0.000002041 27 6 -0.000000166 0.000000948 -0.000000963 28 6 -0.000000015 -0.000001015 -0.000001809 29 6 -0.000000191 0.000001467 -0.000000478 30 6 -0.000000135 0.000000658 -0.000001054 31 6 -0.000000167 0.000001340 -0.000000873 32 1 0.000000210 -0.000001379 -0.000002161 33 1 0.000000264 -0.000001461 0.000001579 34 1 0.000000514 -0.000002520 0.000001055 35 1 -0.000000453 0.000002160 -0.000002722 36 1 -0.000000342 0.000001714 -0.000003036 37 1 -0.000000182 0.000000698 -0.000004471 38 1 -0.000000257 0.000001816 0.000001901 39 1 -0.000000651 0.000003381 0.000000774 40 1 0.000000207 -0.000001189 -0.000000183 41 1 -0.000000707 0.000004215 0.000000916 42 1 0.000000549 -0.000002701 0.000003746 43 1 0.000000737 -0.000004357 -0.000002304 44 1 -0.000000221 0.000001668 0.000006538 45 1 0.000000472 -0.000003014 -0.000002523 46 1 -0.000000290 0.000001576 -0.000000499 47 1 0.000000277 -0.000001785 -0.000002078 48 1 -0.000000522 0.000002845 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000098 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 138 139 152 DE= -1.82D-11 DEPred=-3.85D-11 R= 4.72D-01 Trust test= 4.72D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00298 0.00395 0.00442 0.00600 0.00677 Eigenvalues --- 0.00911 0.01058 0.01210 0.01529 0.01695 Eigenvalues --- 0.01859 0.01942 0.02004 0.02098 0.02110 Eigenvalues --- 0.02151 0.02164 0.02196 0.02202 0.02214 Eigenvalues --- 0.02224 0.02245 0.02256 0.02259 0.02282 Eigenvalues --- 0.02285 0.02308 0.02327 0.02370 0.02476 Eigenvalues --- 0.02539 0.02709 0.03942 0.04009 0.04757 Eigenvalues --- 0.04993 0.05335 0.05536 0.05611 0.05688 Eigenvalues --- 0.05831 0.06683 0.06852 0.06929 0.06993 Eigenvalues --- 0.08356 0.08529 0.08734 0.09343 0.12485 Eigenvalues --- 0.14523 0.15228 0.15628 0.15940 0.15958 Eigenvalues --- 0.15999 0.16000 0.16007 0.16009 0.16014 Eigenvalues --- 0.16050 0.16099 0.16227 0.16499 0.17415 Eigenvalues --- 0.18370 0.19790 0.21838 0.21996 0.22569 Eigenvalues --- 0.22891 0.23174 0.23463 0.23956 0.24249 Eigenvalues --- 0.24670 0.24836 0.25010 0.25287 0.25477 Eigenvalues --- 0.25902 0.26443 0.26613 0.27462 0.28965 Eigenvalues --- 0.29383 0.29805 0.30578 0.31870 0.32230 Eigenvalues --- 0.32878 0.33905 0.34508 0.34551 0.34561 Eigenvalues --- 0.34656 0.34826 0.35087 0.35146 0.35410 Eigenvalues --- 0.35490 0.35548 0.35610 0.35650 0.35723 Eigenvalues --- 0.35836 0.36041 0.36093 0.36362 0.37133 Eigenvalues --- 0.39334 0.40568 0.42261 0.42598 0.43136 Eigenvalues --- 0.43455 0.44053 0.45738 0.46111 0.46268 Eigenvalues --- 0.46804 0.47007 0.47622 0.47725 0.47864 Eigenvalues --- 0.48678 0.49984 0.50323 0.51808 0.52497 Eigenvalues --- 0.53218 0.54230 0.56170 0.57131 0.61318 Eigenvalues --- 0.65088 0.69713 1.29738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.38466806D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.98293166D-03 Quartic linear search produced a step of -0.32226. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 -0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 -0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 0.00000 1.89804 A20 1.87428 0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 -0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 -0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 -0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 -0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 -0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 -0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13895 0.00000 -0.00000 0.00000 0.00000 3.13895 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84314 0.00000 -0.00000 0.00000 -0.00000 -2.84314 D6 -0.75739 -0.00000 -0.00000 0.00000 -0.00000 -0.75739 D7 1.35580 0.00000 -0.00000 0.00000 -0.00000 1.35580 D8 3.03744 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 -0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 -0.00000 0.00000 -1.02796 D11 1.05838 0.00000 0.00000 -0.00000 -0.00000 1.05838 D12 3.12152 0.00000 0.00000 -0.00000 -0.00000 3.12152 D13 1.97335 0.00000 0.00001 -0.00002 -0.00001 1.97333 D14 -2.22349 0.00000 0.00001 -0.00002 -0.00001 -2.22351 D15 -0.16036 0.00000 0.00001 -0.00002 -0.00001 -0.16037 D16 -0.01600 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02902 0.00000 -0.00000 0.00001 0.00001 -3.02901 D19 0.11911 0.00000 -0.00000 0.00002 0.00001 0.11912 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 0.00000 0.00000 -3.13799 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 0.00000 0.00000 0.01437 D27 -3.13409 -0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92114 -0.00000 0.00000 0.00000 0.00000 -0.92113 D31 1.25054 -0.00000 0.00000 0.00001 0.00001 1.25054 D32 -2.98699 -0.00000 0.00000 0.00000 0.00000 -2.98699 D33 -2.99195 0.00000 0.00000 0.00001 0.00001 -2.99194 D34 -0.82027 0.00000 0.00000 0.00001 0.00001 -0.82026 D35 1.22538 0.00000 0.00000 0.00001 0.00001 1.22539 D36 1.17489 -0.00000 0.00000 0.00000 0.00000 1.17489 D37 -2.93662 0.00000 0.00000 0.00001 0.00001 -2.93662 D38 -0.89097 -0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 0.00000 0.00000 0.00000 0.00001 1.23017 D40 -0.85398 0.00000 0.00000 0.00001 0.00001 -0.85397 D41 -2.96118 0.00000 0.00000 0.00001 0.00001 -2.96117 D42 -2.99822 0.00000 0.00000 0.00000 0.00000 -2.99822 D43 1.20081 0.00000 0.00000 0.00001 0.00001 1.20082 D44 -0.90638 0.00000 0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 0.00000 0.00000 0.00000 0.00001 -0.88802 D46 -2.97217 0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20382 0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07151 -0.00000 -0.00000 0.00000 0.00000 -3.07151 D49 0.06364 -0.00000 0.00000 0.00000 0.00000 0.06364 D50 1.14881 -0.00000 -0.00000 0.00000 0.00000 1.14881 D51 -1.99923 -0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 -0.00000 -0.00000 0.00000 -0.00000 -0.96988 D53 2.16526 -0.00000 -0.00000 0.00000 0.00000 2.16527 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98381 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 -0.00000 -0.00000 -0.00000 -3.07150 D57 -1.07252 -0.00000 -0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 -0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 -0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 -0.00000 -0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 -0.00000 0.00000 0.00000 1.92999 D64 -1.22226 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0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 0.00000 -0.00000 0.00000 0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92632 -0.00000 -0.00001 -0.00001 -0.00001 -2.92633 D90 0.21690 -0.00000 -0.00001 -0.00001 -0.00002 0.21689 D91 0.22995 -0.00000 -0.00001 -0.00001 -0.00002 0.22993 D92 -2.91002 -0.00000 -0.00001 -0.00001 -0.00002 -2.91004 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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 0.000012 0.000004 NO Predicted change in Energy=-2.146085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701323 2.596191 2 9 0 -3.549687 -0.999814 1.766530 3 9 0 -6.991862 -0.956857 -1.398974 4 8 0 -0.814832 0.236485 -1.265647 5 7 0 -2.119183 2.019124 0.700688 6 7 0 1.555772 -1.052694 0.249862 7 7 0 -1.848923 2.725767 -0.421576 8 7 0 -3.658772 3.572132 0.623508 9 7 0 8.633150 0.990316 -1.670479 10 6 0 -1.514148 -0.222369 -0.134587 11 6 0 -0.878716 -1.580858 0.288813 12 6 0 -1.367178 0.817513 1.004025 13 6 0 -2.998761 -0.433021 -0.467691 14 6 0 -0.818947 -2.561854 -0.886571 15 6 0 0.489499 -1.408406 0.897812 16 6 0 -3.943043 -0.806085 0.487342 17 6 0 -3.470913 -0.247490 -1.767018 18 6 0 2.659022 -0.984272 1.074835 19 6 0 -5.286138 -0.988397 0.208165 20 6 0 -4.810072 -0.419792 -2.100273 21 6 0 -3.203790 2.529742 1.300521 22 6 0 2.417581 -1.300380 2.383233 23 6 0 -5.695398 -0.787342 -1.100648 24 6 0 3.954072 -0.573986 0.498435 25 6 0 -2.799266 3.644583 -0.421963 26 6 0 5.152258 -0.726555 1.207352 27 6 0 3.990506 -0.017042 -0.785804 28 6 0 6.357687 -0.323856 0.655589 29 6 0 5.190539 0.387157 -1.349137 30 6 0 6.379749 0.236123 -0.627249 31 6 0 7.625947 0.652940 -1.204319 32 1 0 -1.530208 -1.997646 1.061667 33 1 0 -0.313026 1.081599 1.107517 34 1 0 -1.735195 0.429371 1.952614 35 1 0 -0.160318 -2.178862 -1.666831 36 1 0 -1.815099 -2.714639 -1.308510 37 1 0 -0.436395 -3.527073 -0.546710 38 1 0 -1.012705 1.183294 -1.366096 39 1 0 -2.758106 0.033327 -2.532450 40 1 0 -5.983041 -1.274856 0.985303 41 1 0 -5.163976 -0.273333 -3.113406 42 1 0 -3.613145 2.120617 2.212742 43 1 0 3.102494 -1.307203 3.218097 44 1 0 -2.866893 4.390556 -1.200575 45 1 0 5.152769 -1.174167 2.194907 46 1 0 3.064222 0.097082 -1.336133 47 1 0 7.280692 -0.446774 1.210501 48 1 0 5.210199 0.820038 -2.342830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599892 4.266376 6.292658 0.000000 5 N 5.073723 3.506615 6.083424 2.957297 0.000000 6 N 2.560114 5.326235 8.705739 3.094917 4.810883 7 N 5.960631 4.643314 6.400535 2.824592 1.353463 8 N 7.159221 4.713925 5.975924 4.773200 2.188179 9 N 9.348039 12.813866 15.748213 9.486649 11.058641 10 C 3.851061 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372484 2.392313 3.829917 12 C 3.663051 2.940652 6.368663 2.407092 1.449619 13 C 5.014793 2.369919 4.133587 2.419611 2.855133 14 C 3.920875 4.115319 6.398707 2.823901 5.019498 15 C 1.745048 4.151703 7.838998 3.014548 4.311848 16 C 5.234235 1.352251 3.588345 3.734384 3.369538 17 C 6.251300 3.613608 3.610504 2.745974 3.613072 18 C 2.534346 6.247140 9.962934 4.363000 5.656113 19 C 6.542566 2.333216 2.343797 4.864672 4.395153 20 C 7.400015 4.108183 2.353820 4.133914 4.586347 21 C 5.942854 3.576951 5.813187 4.189435 1.340487 22 C 1.715562 6.006575 10.146956 5.111239 5.867903 23 C 7.497679 3.587469 1.341101 4.989526 4.889824 24 C 3.981617 7.622060 11.115765 5.148912 6.606781 25 C 7.097815 5.188744 6.301243 4.032979 2.089253 26 C 4.705642 8.724173 12.422786 6.530645 7.789050 27 C 4.968937 8.020895 11.039549 4.835887 6.609382 28 C 6.079628 9.992355 13.521553 7.446486 8.794823 29 C 6.287200 9.382037 12.256417 6.007841 7.765123 30 C 6.759447 10.288411 13.446886 7.222849 8.784893 31 C 8.190484 11.681281 14.707471 8.451269 10.023127 32 H 2.775282 2.360254 6.080105 3.304466 4.075738 33 H 3.334520 3.904171 7.419209 2.568644 2.075250 34 H 3.346030 2.317235 6.386495 3.352831 2.059631 35 H 4.387966 4.966482 6.945146 2.534411 5.202441 36 H 4.787590 3.924958 5.467802 3.116328 5.151491 37 H 3.827553 4.629331 7.092709 3.850254 5.928582 38 H 5.212916 4.584275 6.350721 0.972466 2.488876 39 H 6.458438 4.491683 4.493320 2.328600 3.847701 40 H 6.948980 2.570443 2.608375 5.836207 5.085343 41 H 8.352833 5.191097 2.597624 4.752808 5.391980 42 H 5.822926 3.152812 5.825038 4.845586 2.128035 43 H 2.452447 6.815647 11.105680 6.150803 6.683390 44 H 8.043870 6.190801 6.756446 4.633735 3.130107 45 H 4.439305 8.714737 12.667094 7.041138 8.081526 46 H 4.898187 7.387387 10.111359 3.882199 5.891568 47 H 6.780266 10.858735 14.518104 8.493272 9.731301 48 H 7.108247 9.845522 12.366831 6.148322 8.026247 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979977 2.254792 0.000000 9 N 7.612547 10.697915 12.767909 0.000000 10 C 3.203380 2.980930 4.424066 10.334274 0.000000 11 C 2.491427 4.471350 5.864643 10.046161 1.558375 12 C 3.551066 2.430196 3.603349 10.353231 1.548997 13 C 4.652166 3.361874 4.203282 11.780236 1.536037 14 C 3.034524 5.407033 6.926090 10.127910 2.553816 15 C 1.297424 4.929542 6.487615 8.869557 2.546985 16 C 5.509462 4.205407 4.389548 12.885801 2.574306 17 C 5.475739 3.644355 4.509924 12.167573 2.548410 18 C 1.379284 6.027039 7.802502 6.864834 4.411185 19 C 6.842339 5.099612 4.859965 14.184188 3.864219 20 C 6.815252 4.634757 4.967890 13.523807 3.842657 21 C 6.049063 2.199935 1.323606 12.300806 3.533914 22 C 2.314160 6.502297 7.984990 7.766155 4.791661 23 C 7.380634 5.253423 5.111318 14.449639 4.328432 24 C 2.458210 6.738660 8.669564 5.389341 5.515957 25 C 6.440661 1.321884 1.355363 11.802715 4.085026 26 C 3.736023 7.974237 9.821091 4.831787 6.818795 27 C 2.841322 6.461779 8.566200 4.832345 5.546842 28 C 4.873829 8.820937 10.747520 3.509326 7.912045 29 C 4.223920 7.475526 9.609667 3.509791 6.841014 30 C 5.069628 8.599515 10.652006 2.595179 7.922533 31 C 6.470770 9.730491 11.798623 1.159993 9.244016 32 H 3.327947 4.961071 5.978729 10.940127 2.140769 33 H 2.963644 2.720366 4.198932 9.368012 2.164683 34 H 3.990782 3.305019 3.917093 10.997456 2.197734 35 H 2.808368 5.334551 7.110469 9.347127 2.829928 36 H 4.068582 5.512333 6.830469 11.091601 2.771295 37 H 3.275028 6.411622 7.883644 10.194425 3.500352 38 H 3.769354 1.992637 4.082492 9.652585 1.934928 39 H 5.246927 3.540005 4.826428 11.463836 2.713404 40 H 7.577858 5.922434 5.387617 15.027216 4.725769 41 H 7.554733 5.218250 5.569360 13.929808 4.711392 42 H 6.374990 3.227743 2.152822 12.896850 3.924962 43 H 3.356717 7.350415 8.732384 7.730777 5.807817 44 H 7.161892 2.101102 2.150388 12.001393 4.923955 45 H 4.091008 8.430845 10.131135 5.633759 7.126025 46 H 2.472405 5.646715 7.817597 5.650010 4.744179 47 H 5.836496 9.801967 11.669106 3.492050 8.899934 48 H 4.856337 7.560041 9.748427 3.492513 7.154005 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495295 0.000000 16 C 3.166984 3.088383 1.393891 3.838012 4.492071 17 C 3.567043 3.638491 1.394848 3.628277 4.912627 18 C 3.672784 4.411545 5.890143 4.293268 2.217670 19 C 4.447795 4.387819 2.448942 4.861071 5.831810 20 C 4.744615 4.798032 2.438513 4.689412 6.168575 21 C 4.829758 2.528396 3.456383 6.032844 5.414016 22 C 3.915461 4.551053 6.181977 4.770539 2.436318 23 C 5.075500 5.073332 2.792495 5.193698 6.529358 24 C 4.941010 5.523368 7.021052 5.352716 3.585949 25 C 5.612393 3.475147 4.082738 6.531263 6.171749 26 C 6.160048 6.702875 8.326527 6.588484 4.722505 27 C 5.225863 5.710057 7.008858 5.442156 4.126440 28 C 7.353918 7.816500 9.424267 7.674045 5.972483 29 C 6.587247 6.980417 8.277335 6.710034 5.511134 30 C 7.538296 7.938132 9.403705 7.727687 6.302803 31 C 8.919002 9.261759 10.705436 9.041687 7.719909 32 H 1.093370 2.820465 2.635079 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184148 2.624528 34 H 2.746417 1.088995 2.863250 4.224678 3.072343 35 H 2.167545 4.191449 3.541562 1.090542 2.755586 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726293 38 H 3.224471 2.424236 2.713674 3.780690 3.754837 39 H 3.754628 3.880243 2.130405 3.633761 4.938849 40 H 5.160704 5.067993 3.424296 5.641644 6.474509 41 H 5.625671 5.706038 3.422494 5.392161 7.024247 42 H 4.987938 2.864166 3.752767 6.272067 5.569087 43 H 4.950316 5.421670 7.181542 5.813790 3.495957 44 H 6.467528 4.458257 4.880718 7.254564 7.021151 45 H 6.338565 6.920599 8.607332 6.861674 4.845969 46 H 4.582870 5.062872 6.147762 4.727690 3.726420 47 H 8.289246 8.742237 10.415550 8.629915 6.866063 48 H 7.054413 7.379928 8.513127 7.064594 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630548 6.796697 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512193 4.146586 6.838991 4.231634 4.779676 22 C 6.655544 7.280626 1.367524 8.010964 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769768 1.475712 9.254052 9.142608 25 C 4.684390 4.172351 7.311609 5.295857 4.835205 26 C 9.124102 9.134301 2.510020 10.489378 10.501548 27 C 8.073704 7.529188 2.484021 9.380172 8.907312 28 C 10.313384 10.123055 3.780481 11.671353 11.503166 29 C 9.392486 8.694720 3.763646 10.680735 10.061192 30 C 10.434967 9.928167 4.269690 11.759689 11.305402 31 C 11.782700 11.147543 5.704853 13.092404 12.514314 32 H 2.751626 3.851084 4.310075 3.981717 4.821307 33 H 4.138236 4.472324 3.619664 5.461279 5.724292 34 H 2.923691 4.160111 4.698726 4.202662 5.157698 35 H 4.564427 3.834095 4.110043 5.586309 4.990232 36 H 3.375768 3.006455 5.356517 4.162730 3.855266 37 H 4.557370 4.631751 4.321673 5.525823 5.585500 38 H 3.997467 2.872398 4.913050 5.045470 4.186753 39 H 3.350795 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839256 2.163306 8.902029 3.399864 1.083115 42 H 3.413418 4.633212 7.090505 4.059952 5.146690 43 H 7.572829 8.317695 2.212357 8.917987 9.575034 44 H 5.568864 4.711388 8.037538 6.063863 5.265440 45 H 9.262022 9.535380 2.740327 10.627908 10.875470 46 H 7.296749 6.558383 2.673253 8.561054 7.928151 47 H 11.252746 11.158062 4.654797 12.618370 12.535890 48 H 9.717818 8.765437 4.630818 10.952219 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793410 8.844267 0.000000 24 C 7.842925 2.537896 9.783398 0.000000 25 C 2.091282 7.716041 5.337617 8.015675 0.000000 26 C 8.968595 3.031572 11.090636 1.400532 9.218907 27 C 7.911812 3.763489 9.721586 1.400280 7.722752 28 C 9.999040 4.411665 12.189178 2.421699 10.037899 29 C 9.059587 4.946480 10.951932 2.422017 8.677987 30 C 10.040976 5.207937 12.127686 2.794163 9.793572 31 C 11.272969 6.619144 13.399381 4.229348 10.874148 32 H 4.832720 4.221107 4.846572 5.693976 5.970463 33 H 3.238964 3.841548 6.110554 4.617366 3.884532 34 H 2.644534 4.519183 5.146456 5.957275 4.136237 35 H 6.343411 4.880605 5.735330 4.918557 6.513545 36 H 6.019887 5.791776 4.337557 6.413329 6.495711 37 H 6.910554 4.657027 5.955677 5.393445 7.551912 38 H 3.704676 5.656232 5.087385 5.588683 3.184515 39 H 4.595911 7.261574 3.369160 7.389752 4.182945 40 H 4.722136 8.516180 2.161388 9.973690 6.026417 41 H 5.584113 9.420609 2.144251 9.811962 5.309029 42 H 1.080325 6.935557 4.875506 8.213557 3.150642 43 H 7.626826 1.079885 9.814516 2.942678 8.520622 44 H 3.135540 8.553134 5.900938 8.605747 1.080410 45 H 9.184277 2.744567 11.344296 2.162199 9.659359 46 H 7.222033 4.025509 8.807305 2.146580 6.913825 47 H 10.899180 5.074820 13.184700 3.404353 11.000441 48 H 9.326967 5.884773 11.093184 3.404988 8.707429 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757492 4.828257 6.832127 6.066846 6.965449 34 H 7.023431 6.362536 8.230696 7.672622 8.517355 35 H 6.212373 4.762248 7.163733 5.942815 7.048784 36 H 7.669818 6.423029 8.738877 7.661707 8.736512 37 H 6.492509 5.654638 7.606949 6.901266 7.786394 38 H 6.948159 5.177805 7.789826 6.254147 7.489419 39 H 8.782790 6.971161 9.663791 8.044028 9.336558 40 H 11.151001 10.207378 12.381708 11.535198 12.558740 41 H 11.193706 9.449231 12.122566 10.524490 11.819396 42 H 9.270895 8.448455 10.383529 9.653845 10.558163 43 H 2.929467 4.299338 4.257898 5.300039 5.282890 44 H 9.812733 8.162284 10.524443 8.998416 10.153246 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279833 3.311403 0.000000 34 H 9.881659 2.593495 1.778245 0.000000 35 H 8.298129 3.058454 4.283799 4.731120 0.000000 36 H 10.024211 2.492586 4.743926 4.530575 1.775881 37 H 9.105291 2.474359 4.898117 4.856640 1.774419 38 H 8.656428 4.034876 2.572674 3.479113 3.481537 39 H 10.486964 4.307002 4.508509 4.617250 3.520168 40 H 13.918169 4.511761 6.141408 4.678064 6.461823 41 H 12.964750 5.797308 6.571435 6.157508 5.546190 42 H 11.838395 4.756438 3.632061 2.540606 6.742302 43 H 6.622806 5.156436 4.671906 5.293427 5.938708 44 H 11.138648 6.907504 4.774801 5.187903 7.120408 45 H 4.583630 6.828215 6.012138 7.076304 6.644646 46 H 4.597356 5.589823 4.283282 5.827579 3.960674 47 H 2.675805 8.947587 7.746682 9.088706 8.163810 48 H 2.675812 8.059964 6.517616 8.175693 6.188120 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815712 0.000000 39 H 3.152555 4.691477 2.393582 0.000000 40 H 4.970543 6.179388 6.022941 4.948347 0.000000 41 H 4.520244 6.286874 4.733700 2.493945 4.298062 42 H 6.245950 7.042920 4.522051 5.254020 4.318825 43 H 6.830357 5.623640 6.644717 8.319402 9.355927 44 H 7.183434 8.308052 3.708362 4.557541 6.825345 45 H 7.949728 6.655177 7.500095 9.294509 11.201765 46 H 5.631546 5.100197 4.219252 5.944304 9.440565 47 H 9.706804 8.492906 8.836085 10.724629 13.291466 48 H 7.932123 7.348976 6.309556 8.009292 11.863966 41 42 43 44 45 41 H 0.000000 42 H 6.041849 0.000000 43 H 10.463812 7.606610 0.000000 44 H 5.539619 4.166564 9.360701 0.000000 45 H 11.637221 9.364677 2.295265 10.334913 0.000000 46 H 8.426100 7.827928 4.765972 7.323280 4.294920 47 H 13.175585 11.237067 4.714670 11.497241 2.454834 48 H 10.460056 10.014797 6.315970 8.904649 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296525985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875356832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2679. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 3340 2932. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000543 -0.000003395 -0.000002269 2 9 0.000000364 -0.000002252 -0.000000387 3 9 -0.000000285 0.000002014 0.000000475 4 8 -0.000000152 0.000001539 0.000000640 5 7 0.000000227 -0.000001148 0.000003051 6 7 0.000000148 -0.000000503 -0.000001691 7 7 0.000000082 0.000000629 0.000003836 8 7 0.000000370 -0.000000672 0.000005683 9 7 -0.000000302 0.000002010 -0.000000622 10 6 0.000000087 0.000000196 0.000000123 11 6 0.000000047 -0.000000440 -0.000001759 12 6 0.000000395 -0.000001364 0.000001567 13 6 -0.000000053 0.000000739 0.000000158 14 6 -0.000000238 0.000001180 -0.000003087 15 6 0.000000116 -0.000001165 -0.000001788 16 6 -0.000000029 -0.000000649 0.000000154 17 6 -0.000000496 0.000002417 0.000000483 18 6 0.000000143 -0.000001482 -0.000001811 19 6 0.000000044 -0.000000160 0.000000053 20 6 -0.000000500 0.000002850 0.000000712 21 6 0.000000153 -0.000001312 0.000004191 22 6 0.000000543 -0.000003299 -0.000002157 23 6 -0.000000287 0.000001597 0.000000299 24 6 0.000000118 -0.000000853 -0.000001544 25 6 -0.000000139 0.000000519 0.000005911 26 6 0.000000268 -0.000001773 -0.000001973 27 6 -0.000000183 0.000000876 -0.000000878 28 6 0.000000189 -0.000001177 -0.000001777 29 6 -0.000000292 0.000001682 -0.000000539 30 6 -0.000000056 0.000000676 -0.000001099 31 6 -0.000000379 0.000001228 -0.000000668 32 1 0.000000186 -0.000001379 -0.000002185 33 1 0.000000285 -0.000001456 0.000001680 34 1 0.000000409 -0.000002614 0.000001088 35 1 -0.000000435 0.000002176 -0.000002732 36 1 -0.000000372 0.000001744 -0.000003025 37 1 -0.000000217 0.000000714 -0.000004412 38 1 -0.000000341 0.000001829 0.000001923 39 1 -0.000000558 0.000003362 0.000000798 40 1 0.000000199 -0.000001170 -0.000000186 41 1 -0.000000714 0.000004210 0.000000960 42 1 0.000000566 -0.000002877 0.000003738 43 1 0.000000698 -0.000004343 -0.000002324 44 1 -0.000000085 0.000001593 0.000006607 45 1 0.000000484 -0.000003098 -0.000002657 46 1 -0.000000296 0.000001703 -0.000000420 47 1 0.000000273 -0.000001876 -0.000002163 48 1 -0.000000529 0.000002976 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006607 RMS 0.000001812 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 0.000000075 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 138 139 153 DE= -1.73D-11 DEPred=-2.15D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00297 0.00366 0.00437 0.00614 0.00671 Eigenvalues --- 0.00894 0.00982 0.01204 0.01527 0.01689 Eigenvalues --- 0.01858 0.01956 0.02005 0.02099 0.02110 Eigenvalues --- 0.02151 0.02164 0.02196 0.02201 0.02214 Eigenvalues --- 0.02225 0.02245 0.02256 0.02266 0.02279 Eigenvalues --- 0.02286 0.02299 0.02324 0.02372 0.02484 Eigenvalues --- 0.02545 0.02712 0.03941 0.03989 0.04758 Eigenvalues --- 0.04978 0.05344 0.05536 0.05611 0.05685 Eigenvalues --- 0.05829 0.06651 0.06907 0.06926 0.07026 Eigenvalues --- 0.08355 0.08503 0.08639 0.09343 0.12450 Eigenvalues --- 0.14516 0.15221 0.15654 0.15935 0.15959 Eigenvalues --- 0.15998 0.16000 0.16007 0.16011 0.16014 Eigenvalues --- 0.16050 0.16097 0.16225 0.16514 0.17420 Eigenvalues --- 0.18395 0.19780 0.21833 0.21999 0.22575 Eigenvalues --- 0.22895 0.23187 0.23471 0.23946 0.24264 Eigenvalues --- 0.24661 0.24838 0.25008 0.25270 0.25474 Eigenvalues --- 0.25901 0.26442 0.26613 0.27467 0.28969 Eigenvalues --- 0.29386 0.29793 0.30534 0.31872 0.32249 Eigenvalues --- 0.32892 0.33937 0.34508 0.34549 0.34559 Eigenvalues --- 0.34659 0.34834 0.35087 0.35161 0.35409 Eigenvalues --- 0.35490 0.35548 0.35612 0.35650 0.35723 Eigenvalues --- 0.35830 0.36042 0.36096 0.36362 0.37216 Eigenvalues --- 0.39444 0.40569 0.42255 0.42599 0.43137 Eigenvalues --- 0.43508 0.44053 0.45746 0.46107 0.46500 Eigenvalues --- 0.46829 0.47077 0.47622 0.47732 0.47874 Eigenvalues --- 0.48695 0.50067 0.50324 0.51866 0.52518 Eigenvalues --- 0.53228 0.54173 0.56162 0.56987 0.61324 Eigenvalues --- 0.65081 0.69911 1.29661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.25150116D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.96592637D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.672779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701329 2.596199 2 9 0 -3.549694 -0.999814 1.766531 3 9 0 -6.991864 -0.956847 -1.398978 4 8 0 -0.814827 0.236461 -1.265646 5 7 0 -2.119165 2.019120 0.700677 6 7 0 1.555766 -1.052712 0.249864 7 7 0 -1.848887 2.725761 -0.421584 8 7 0 -3.658725 3.572158 0.623494 9 7 0 8.633122 0.990373 -1.670476 10 6 0 -1.514147 -0.222384 -0.134586 11 6 0 -0.878722 -1.580873 0.288823 12 6 0 -1.367175 0.817502 1.004023 13 6 0 -2.998762 -0.433030 -0.467691 14 6 0 -0.818958 -2.561877 -0.886555 15 6 0 0.489494 -1.408421 0.897818 16 6 0 -3.943047 -0.806086 0.487341 17 6 0 -3.470911 -0.247501 -1.767019 18 6 0 2.659017 -0.984282 1.074836 19 6 0 -5.286143 -0.988392 0.208163 20 6 0 -4.810070 -0.419796 -2.100276 21 6 0 -3.203766 2.529758 1.300507 22 6 0 2.417578 -1.300384 2.383236 23 6 0 -5.695400 -0.787339 -1.100651 24 6 0 3.954064 -0.573989 0.498434 25 6 0 -2.799214 3.644595 -0.421972 26 6 0 5.152255 -0.726578 1.207337 27 6 0 3.990487 -0.017013 -0.785792 28 6 0 6.357680 -0.323866 0.655574 29 6 0 5.190515 0.387200 -1.349124 30 6 0 6.379731 0.236147 -0.627249 31 6 0 7.625924 0.652981 -1.204318 32 1 0 -1.530215 -1.997653 1.061680 33 1 0 -0.313021 1.081579 1.107521 34 1 0 -1.735201 0.429366 1.952610 35 1 0 -0.160327 -2.178893 -1.666818 36 1 0 -1.815110 -2.714661 -1.308492 37 1 0 -0.436409 -3.527095 -0.546687 38 1 0 -1.012693 1.183271 -1.366100 39 1 0 -2.758101 0.033310 -2.532452 40 1 0 -5.983049 -1.274845 0.985301 41 1 0 -5.163972 -0.273339 -3.113410 42 1 0 -3.613132 2.120637 2.212725 43 1 0 3.102493 -1.307197 3.218099 44 1 0 -2.866823 4.390572 -1.200583 45 1 0 5.152773 -1.174215 2.194880 46 1 0 3.064198 0.097127 -1.336109 47 1 0 7.280690 -0.446799 1.210475 48 1 0 5.210167 0.820108 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755361 4.676626 0.000000 4 O 4.599888 4.266377 6.292658 0.000000 5 N 5.073720 3.506626 6.083431 2.957296 0.000000 6 N 2.560114 5.326236 8.705737 3.094907 4.810873 7 N 5.960622 4.643329 6.400555 2.824595 1.353463 8 N 7.159220 4.713952 5.975959 4.773205 2.188179 9 N 9.348038 12.813854 15.748193 9.486623 11.058588 10 C 3.851061 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107304 6.372487 2.392312 3.829918 12 C 3.663049 2.940654 6.368662 2.407092 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855139 14 C 3.920875 4.115316 6.398709 2.823902 5.019500 15 C 1.745048 4.151705 7.838999 3.014543 4.311845 16 C 5.234241 1.352251 3.588345 3.734384 3.369547 17 C 6.251302 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247141 9.962932 4.362988 5.656098 19 C 6.542573 2.333216 2.343797 4.864672 4.395162 20 C 7.400019 4.108183 2.353820 4.133914 4.586352 21 C 5.942856 3.576971 5.813202 4.189437 1.340487 22 C 1.715562 6.006580 10.146958 5.111231 5.867891 23 C 7.497685 3.587469 1.341101 4.989527 4.889831 24 C 3.981616 7.622058 11.115758 5.148896 6.606756 25 C 7.097809 5.188768 6.301280 4.032984 2.089253 26 C 4.705644 8.724177 12.422782 6.530632 7.789037 27 C 4.968934 8.020883 11.039534 4.835861 6.609332 28 C 6.079629 9.992356 13.521545 7.446470 8.794800 29 C 6.287197 9.382023 12.256399 6.007814 7.765067 30 C 6.759445 10.288403 13.446871 7.222826 8.784851 31 C 8.190482 11.681272 14.707453 8.451245 10.023078 32 H 2.775284 2.360252 6.080109 3.304466 4.075739 33 H 3.334507 3.904170 7.419209 2.568649 2.075249 34 H 3.346036 2.317232 6.386489 3.352831 2.059631 35 H 4.387965 4.966479 6.945145 2.534412 5.202441 36 H 4.787590 3.924952 5.467804 3.116331 5.151494 37 H 3.827552 4.629327 7.092713 3.850254 5.928583 38 H 5.212910 4.584278 6.350722 0.972466 2.488874 39 H 6.458438 4.491683 4.493319 2.328600 3.847701 40 H 6.948988 2.570443 2.608375 5.836207 5.085353 41 H 8.352837 5.191097 2.597624 4.752808 5.391983 42 H 5.822933 3.152829 5.825044 4.845585 2.128034 43 H 2.452448 6.815652 11.105683 6.150793 6.683375 44 H 8.043861 6.190827 6.756495 4.633742 3.130106 45 H 4.439309 8.714747 12.667094 7.041129 8.081529 46 H 4.898182 7.387369 10.111340 3.882167 5.891503 47 H 6.780269 10.858740 14.518099 8.493257 9.731286 48 H 7.108244 9.845503 12.366808 6.148290 8.026177 6 7 8 9 10 6 N 0.000000 7 N 5.130240 0.000000 8 N 6.979967 2.254793 0.000000 9 N 7.612547 10.697842 12.767828 0.000000 10 C 3.203375 2.980936 4.424075 10.334254 0.000000 11 C 2.491426 4.471353 5.864652 10.046160 1.558375 12 C 3.551061 2.430197 3.603350 10.353201 1.548997 13 C 4.652162 3.361889 4.203304 11.780216 1.536037 14 C 3.034524 5.407039 6.926104 10.127923 2.553816 15 C 1.297424 4.929535 6.487614 8.869556 2.546983 16 C 5.509461 4.205425 4.389578 12.885785 2.574307 17 C 5.475734 3.644371 4.509947 12.167549 2.548410 18 C 1.379284 6.027014 7.802482 6.864833 4.411178 19 C 6.842338 5.099631 4.860000 14.184171 3.864220 20 C 6.815248 4.634775 4.967919 13.523783 3.842657 21 C 6.049056 2.199934 1.323606 12.300746 3.533919 22 C 2.314160 6.502276 7.984974 7.766153 4.791657 23 C 7.380631 5.253443 5.111353 14.449619 4.328432 24 C 2.458210 6.738622 8.669529 5.389340 5.515947 25 C 6.440645 1.321884 1.355363 11.802626 4.085035 26 C 3.736021 7.974210 9.821067 4.831787 6.818789 27 C 2.841324 6.461714 8.566136 4.832345 5.546823 28 C 4.873828 8.820898 10.747483 3.509326 7.912036 29 C 4.223921 7.475452 9.609591 3.509790 6.840994 30 C 5.069627 8.599455 10.651945 2.595179 7.922517 31 C 6.470769 9.730423 11.798551 1.159993 9.243998 32 H 3.327948 4.961075 5.978742 10.940128 2.140769 33 H 2.963636 2.720364 4.198928 9.367981 2.164683 34 H 3.990785 3.305019 3.917094 10.997437 2.197733 35 H 2.808368 5.334555 7.110479 9.347139 2.829928 36 H 4.068582 5.512344 6.830489 11.091613 2.771296 37 H 3.275031 6.411627 7.883656 10.194450 3.500352 38 H 3.769341 1.992638 4.082494 9.652544 1.934928 39 H 5.246920 3.540018 4.826444 11.463810 2.713404 40 H 7.577858 5.922454 5.387654 15.027202 4.725770 41 H 7.554728 5.218267 5.569387 13.929782 4.711392 42 H 6.374987 3.227742 2.152822 12.896801 3.924965 43 H 3.356717 7.350388 8.732362 7.730774 5.807812 44 H 7.161873 2.101101 2.150388 12.001287 4.923966 45 H 4.091004 8.430833 10.131131 5.633760 7.126024 46 H 2.472409 5.646635 7.817518 5.650009 4.744154 47 H 5.836494 9.801935 11.669077 3.492051 8.899928 48 H 4.856340 7.559951 9.748331 3.492512 7.153980 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526742 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166984 3.088384 1.393891 3.838011 4.492073 17 C 3.567045 3.638490 1.394848 3.628280 4.912627 18 C 3.672783 4.411537 5.890138 4.293270 2.217670 19 C 4.447796 4.387819 2.448942 4.861070 5.831812 20 C 4.744617 4.798031 2.438513 4.689414 6.168576 21 C 4.829763 2.528396 3.456394 6.032851 5.414017 22 C 3.915461 4.551046 6.181976 4.770540 2.436318 23 C 5.075502 5.073332 2.792495 5.193699 6.529359 24 C 4.941009 5.523354 7.021043 5.352721 3.585948 25 C 5.612400 3.475148 4.082761 6.531275 6.171744 26 C 6.160046 6.702871 8.326521 6.588481 4.722505 27 C 5.225864 5.710025 7.008841 5.442172 4.126440 28 C 7.353916 7.816490 9.424258 7.674046 5.972482 29 C 6.587247 6.980384 8.277316 6.710051 5.511134 30 C 7.538295 7.938108 9.403689 7.727696 6.302802 31 C 8.919001 9.261731 10.705419 9.041699 7.719908 32 H 1.093369 2.820462 2.635081 2.149385 2.110277 33 H 2.842347 1.091645 3.462447 4.184147 2.624520 34 H 2.746417 1.088995 2.863245 4.224677 3.072347 35 H 2.167545 4.191450 3.541561 1.090542 2.755586 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163677 4.706012 4.018101 1.092474 2.726293 38 H 3.224470 2.424237 2.713676 3.780692 3.754831 39 H 3.754629 3.880243 2.130405 3.633765 4.938847 40 H 5.160706 5.067993 3.424296 5.641643 6.474512 41 H 5.625673 5.706037 3.422494 5.392165 7.024247 42 H 4.987942 2.864165 3.752772 6.272071 5.569090 43 H 4.950316 5.421661 7.181540 5.813792 3.495957 44 H 6.467537 4.458258 4.880746 7.254579 7.021145 45 H 6.338561 6.920607 8.607332 6.861662 4.845967 46 H 4.582871 5.062828 6.147739 4.727716 3.726420 47 H 8.289244 8.742233 10.415544 8.629911 6.866062 48 H 7.054414 7.379884 8.513103 7.064618 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630547 6.796691 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756213 1.390717 8.135554 2.424631 0.000000 21 C 3.512212 4.146595 6.838978 4.231653 4.779687 22 C 6.655546 7.280624 1.367524 8.010967 8.550802 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900528 7.769757 1.475712 9.254047 9.142598 25 C 4.684418 4.172378 7.311582 5.295891 4.835238 26 C 9.124101 9.134292 2.510020 10.489377 10.501539 27 C 8.073690 7.529169 2.484021 9.380159 8.907295 28 C 10.313380 10.123042 3.780481 11.671348 11.503154 29 C 9.392470 8.694698 3.763646 10.680719 10.061172 30 C 10.434955 9.928148 4.269690 11.759677 11.305384 31 C 11.782685 11.147522 5.704852 13.092390 12.514293 32 H 2.751628 3.851087 4.310076 3.981720 4.821312 33 H 4.138235 4.472326 3.619650 5.461278 5.724294 34 H 2.923686 4.160106 4.698728 4.202656 5.157692 35 H 4.564424 3.834095 4.110044 5.586307 4.990232 36 H 3.375765 3.006460 5.356518 4.162729 3.855270 37 H 4.557369 4.631755 4.321677 5.525824 5.585504 38 H 3.997469 2.872399 4.913034 5.045473 4.186754 39 H 3.350795 1.082977 6.587351 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839256 2.163306 8.902023 3.399864 1.083115 42 H 3.413430 4.633213 7.090498 4.059963 5.146692 43 H 7.572832 8.317692 2.212356 8.917990 9.575032 44 H 5.568896 4.711422 8.037506 6.063904 5.265482 45 H 9.262027 9.535374 2.740327 10.627913 10.875466 46 H 7.296729 6.558361 2.673251 8.561035 7.928131 47 H 11.252745 11.158051 4.654798 12.618368 12.535879 48 H 9.717796 8.765411 4.630817 10.952197 10.099571 21 22 23 24 25 21 C 0.000000 22 C 6.887800 0.000000 23 C 4.793426 8.844269 0.000000 24 C 7.842900 2.537896 9.783391 0.000000 25 C 2.091282 7.716018 5.337653 8.015632 0.000000 26 C 8.968583 3.031575 11.090632 1.400532 9.218875 27 C 7.911760 3.763485 9.721571 1.400280 7.722680 28 C 9.999017 4.411667 12.189170 2.421699 10.037853 29 C 9.059528 4.946476 10.951914 2.422017 8.677903 30 C 10.040931 5.207936 12.127671 2.794162 9.793502 31 C 11.272915 6.619142 13.399363 4.229347 10.874067 32 H 4.832728 4.221109 4.846576 5.693977 5.970473 33 H 3.238961 3.841532 6.110555 4.617348 3.884528 34 H 2.644534 4.519187 5.146450 5.957272 4.136238 35 H 6.343416 4.880605 5.735329 4.918561 6.513554 36 H 6.019898 5.791778 4.337559 6.413332 6.495731 37 H 6.910561 4.657030 5.955680 5.393455 7.551924 38 H 3.704675 5.656219 5.087387 5.588659 3.184518 39 H 4.595916 7.261568 3.369160 7.389738 4.182965 40 H 4.722157 8.516185 2.161388 9.973687 6.026451 41 H 5.584123 9.420607 2.144251 9.811951 5.309061 42 H 1.080325 6.935555 4.875512 8.213540 3.150641 43 H 7.626813 1.079885 9.814518 2.942677 8.520593 44 H 3.135540 8.553106 5.900983 8.605697 1.080410 45 H 9.184283 2.744574 11.344296 2.162199 9.659345 46 H 7.221967 4.025503 8.807286 2.146579 6.913739 47 H 10.899165 5.074823 13.184695 3.404353 11.000403 48 H 9.326891 5.884769 11.093161 3.404988 8.707325 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803841 6.149328 8.073746 7.527796 8.391042 33 H 5.757485 4.828221 6.832114 6.066809 6.965422 34 H 7.023439 6.362516 8.230698 7.672599 8.517343 35 H 6.212367 4.762267 7.163731 5.942834 7.048793 36 H 7.669814 6.423043 8.738876 7.661722 8.736520 37 H 6.492508 5.654666 7.606954 6.901296 7.786414 38 H 6.948142 5.177765 7.789802 6.254103 7.489384 39 H 8.782777 6.971140 9.663775 8.044004 9.336536 40 H 11.151003 10.207366 12.381706 11.535183 12.558731 41 H 11.193695 9.449213 12.122552 10.524468 11.819376 42 H 9.270892 8.448412 10.383515 9.653795 10.558127 43 H 2.929473 4.299332 4.257901 5.300033 5.282888 44 H 9.812691 8.162203 10.524386 8.998319 10.153163 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279803 3.311394 0.000000 34 H 9.881643 2.593492 1.778245 0.000000 35 H 8.298140 3.058454 4.283801 4.731121 0.000000 36 H 10.024221 2.492586 4.743926 4.530572 1.775881 37 H 9.105313 2.474359 4.898113 4.856638 1.774419 38 H 8.656389 4.034875 2.572679 3.479113 3.481538 39 H 10.486940 4.307006 4.508512 4.617246 3.520170 40 H 13.918156 4.511764 6.141407 4.678058 6.461820 41 H 12.964727 5.797312 6.571437 6.157502 5.546191 42 H 11.838351 4.756444 3.632058 2.540606 6.742305 43 H 6.622802 5.156438 4.671887 5.293429 5.938709 44 H 11.138552 6.907516 4.774796 5.187904 7.120420 45 H 4.583631 6.828215 6.012143 7.076324 6.644631 46 H 4.597356 5.589824 4.283233 5.827546 3.960707 47 H 2.675805 8.947588 7.746676 9.088714 8.163804 48 H 2.675811 8.059966 6.517571 8.175660 6.188148 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980083 4.815713 0.000000 39 H 3.152562 4.691482 2.393583 0.000000 40 H 4.970540 6.179388 6.022944 4.948347 0.000000 41 H 4.520250 6.286880 4.733701 2.493945 4.298062 42 H 6.245955 7.042925 4.522048 5.254019 4.318839 43 H 6.830359 5.623645 6.644701 8.319396 9.355934 44 H 7.183459 8.308066 3.708366 4.557569 6.825386 45 H 7.949716 6.655162 7.500085 9.294499 11.201773 46 H 5.631569 5.100238 4.219200 5.944281 9.440547 47 H 9.706800 8.492906 8.836066 10.724613 13.291468 48 H 7.932145 7.349016 6.309503 8.009265 11.863945 41 42 43 44 45 41 H 0.000000 42 H 6.041849 0.000000 43 H 10.463810 7.606604 0.000000 44 H 5.539663 4.166564 9.360665 0.000000 45 H 11.637214 9.364692 2.295280 10.334889 0.000000 46 H 8.426080 7.827870 4.765963 7.323186 4.294920 47 H 13.175571 11.237063 4.714676 11.497190 2.454835 48 H 10.460030 10.014731 6.315962 8.904530 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833756 0.0627183 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9298427872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8877259162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2820 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3274 2854. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003473 -0.000002456 2 9 0.000000395 -0.000002233 -0.000000439 3 9 -0.000000454 0.000001971 0.000000438 4 8 -0.000000270 0.000001790 0.000000555 5 7 -0.000000284 -0.000000690 0.000003198 6 7 0.000000024 -0.000000219 -0.000001458 7 7 0.000000133 0.000000584 0.000004094 8 7 0.000000103 -0.000001046 0.000005784 9 7 -0.000000456 0.000001789 -0.000000501 10 6 -0.000000122 0.000000132 0.000000407 11 6 0.000000114 -0.000000453 -0.000001834 12 6 0.000000294 -0.000001235 0.000001405 13 6 -0.000000108 0.000000726 0.000000020 14 6 -0.000000302 0.000001134 -0.000003144 15 6 0.000000210 -0.000001253 -0.000001639 16 6 0.000000190 -0.000000577 0.000000234 17 6 -0.000000405 0.000002465 0.000000576 18 6 0.000000225 -0.000001499 -0.000001882 19 6 -0.000000129 -0.000000167 -0.000000142 20 6 -0.000000591 0.000002825 0.000000721 21 6 0.000000705 -0.000001792 0.000004442 22 6 0.000000621 -0.000003293 -0.000002139 23 6 0.000000033 0.000001604 0.000000431 24 6 0.000000194 -0.000000821 -0.000001470 25 6 0.000000290 0.000000423 0.000005389 26 6 0.000000248 -0.000001683 -0.000002099 27 6 -0.000000187 0.000000941 -0.000000891 28 6 -0.000000062 -0.000001070 -0.000001704 29 6 -0.000000242 0.000001484 -0.000000463 30 6 -0.000000117 0.000000657 -0.000001157 31 6 -0.000000119 0.000001452 -0.000000841 32 1 0.000000172 -0.000001446 -0.000002119 33 1 0.000000337 -0.000001453 0.000001626 34 1 0.000000414 -0.000002551 0.000001081 35 1 -0.000000454 0.000002172 -0.000002684 36 1 -0.000000384 0.000001735 -0.000003044 37 1 -0.000000208 0.000000716 -0.000004462 38 1 -0.000000226 0.000001859 0.000001898 39 1 -0.000000585 0.000003375 0.000000800 40 1 0.000000231 -0.000001178 -0.000000169 41 1 -0.000000700 0.000004219 0.000000964 42 1 0.000000521 -0.000002736 0.000003699 43 1 0.000000763 -0.000004410 -0.000002328 44 1 -0.000000242 0.000001646 0.000006484 45 1 0.000000472 -0.000003057 -0.000002557 46 1 -0.000000283 0.000001592 -0.000000488 47 1 0.000000317 -0.000001822 -0.000002098 48 1 -0.000000512 0.000002868 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006484 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000748 RMS 0.000000115 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 131 138 139 154 DE= -4.55D-12 DEPred=-2.67D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00295 0.00369 0.00448 0.00627 0.00681 Eigenvalues --- 0.00987 0.01137 0.01207 0.01554 0.01771 Eigenvalues --- 0.01867 0.01957 0.01999 0.02101 0.02114 Eigenvalues --- 0.02151 0.02166 0.02193 0.02202 0.02214 Eigenvalues --- 0.02223 0.02245 0.02256 0.02273 0.02283 Eigenvalues --- 0.02290 0.02324 0.02357 0.02453 0.02472 Eigenvalues --- 0.02553 0.02727 0.03980 0.04353 0.04750 Eigenvalues --- 0.04979 0.05328 0.05545 0.05609 0.05686 Eigenvalues --- 0.05833 0.06655 0.06854 0.06954 0.07241 Eigenvalues --- 0.08247 0.08513 0.08737 0.09343 0.12553 Eigenvalues --- 0.14521 0.15222 0.15737 0.15939 0.15960 Eigenvalues --- 0.15999 0.16000 0.16008 0.16014 0.16015 Eigenvalues --- 0.16049 0.16097 0.16223 0.16535 0.17489 Eigenvalues --- 0.19185 0.19937 0.21837 0.22026 0.22573 Eigenvalues --- 0.22897 0.23189 0.23472 0.23953 0.24277 Eigenvalues --- 0.24665 0.24845 0.25008 0.25273 0.25538 Eigenvalues --- 0.25896 0.26503 0.26635 0.27478 0.28878 Eigenvalues --- 0.29453 0.29708 0.30612 0.31870 0.32254 Eigenvalues --- 0.33032 0.34039 0.34423 0.34516 0.34579 Eigenvalues --- 0.34659 0.34723 0.35090 0.35149 0.35427 Eigenvalues --- 0.35491 0.35546 0.35615 0.35654 0.35726 Eigenvalues --- 0.35825 0.36045 0.36110 0.36415 0.37100 Eigenvalues --- 0.39181 0.40609 0.42319 0.42603 0.43145 Eigenvalues --- 0.43668 0.44094 0.45435 0.46147 0.46442 Eigenvalues --- 0.46813 0.47025 0.47624 0.47759 0.47865 Eigenvalues --- 0.48679 0.50159 0.50344 0.51886 0.52523 Eigenvalues --- 0.53352 0.55131 0.56233 0.59362 0.61322 Eigenvalues --- 0.65002 0.73769 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.90886686D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94619025D-03 Quartic linear search produced a step of -0.42001. Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92928 0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87429 -0.00000 -0.00000 -0.00000 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3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 -0.00000 0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.385746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701311 2.596197 2 9 0 -3.549691 -0.999823 1.766527 3 9 0 -6.991861 -0.956862 -1.398984 4 8 0 -0.814830 0.236479 -1.265644 5 7 0 -2.119184 2.019122 0.700684 6 7 0 1.555771 -1.052700 0.249863 7 7 0 -1.848920 2.725762 -0.421581 8 7 0 -3.658752 3.572152 0.623513 9 7 0 8.633143 0.990325 -1.670483 10 6 0 -1.514149 -0.222373 -0.134586 11 6 0 -0.878717 -1.580861 0.288819 12 6 0 -1.367184 0.817509 1.004027 13 6 0 -2.998762 -0.433027 -0.467693 14 6 0 -0.818949 -2.561861 -0.886562 15 6 0 0.489498 -1.408407 0.897816 16 6 0 -3.943045 -0.806092 0.487338 17 6 0 -3.470911 -0.247494 -1.767021 18 6 0 2.659021 -0.984272 1.074836 19 6 0 -5.286140 -0.988405 0.208158 20 6 0 -4.810069 -0.419796 -2.100279 21 6 0 -3.203780 2.529756 1.300524 22 6 0 2.417580 -1.300370 2.383236 23 6 0 -5.695397 -0.787348 -1.100655 24 6 0 3.954071 -0.573987 0.498434 25 6 0 -2.799251 3.644591 -0.421962 26 6 0 5.152259 -0.726569 1.207343 27 6 0 3.990501 -0.017029 -0.785800 28 6 0 6.357687 -0.323868 0.655580 29 6 0 5.190532 0.387173 -1.349133 30 6 0 6.379745 0.236126 -0.627251 31 6 0 7.625942 0.652946 -1.204322 32 1 0 -1.530209 -1.997647 1.061675 33 1 0 -0.313032 1.081594 1.107527 34 1 0 -1.735208 0.429368 1.952613 35 1 0 -0.160320 -2.178872 -1.666824 36 1 0 -1.815102 -2.714646 -1.308500 37 1 0 -0.436397 -3.527079 -0.546698 38 1 0 -1.012703 1.183287 -1.366095 39 1 0 -2.758103 0.033323 -2.532451 40 1 0 -5.983044 -1.274864 0.985294 41 1 0 -5.163972 -0.273336 -3.113412 42 1 0 -3.613136 2.120636 2.212747 43 1 0 3.102494 -1.307184 3.218100 44 1 0 -2.866872 4.390565 -1.200574 45 1 0 5.152772 -1.174192 2.194893 46 1 0 3.064215 0.097106 -1.336122 47 1 0 7.280694 -0.446797 1.210486 48 1 0 5.210190 0.820065 -2.342821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599886 4.266376 6.292659 0.000000 5 N 5.073717 3.506623 6.083426 2.957296 0.000000 6 N 2.560114 5.326238 8.705739 3.094913 4.810886 7 N 5.960622 4.643321 6.400537 2.824591 1.353463 8 N 7.159215 4.713950 5.975958 4.773208 2.188179 9 N 9.348038 12.813867 15.748206 9.486642 11.058634 10 C 3.851058 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107302 6.372486 2.392313 3.829918 12 C 3.663046 2.940653 6.368661 2.407093 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855135 14 C 3.920878 4.115312 6.398706 2.823903 5.019499 15 C 1.745048 4.151704 7.838999 3.014544 4.311848 16 C 5.234237 1.352251 3.588345 3.734385 3.369543 17 C 6.251301 3.613608 3.610504 2.745975 3.613071 18 C 2.534346 6.247143 9.962934 4.362994 5.656112 19 C 6.542569 2.333216 2.343797 4.864673 4.395157 20 C 7.400017 4.108183 2.353820 4.133915 4.586347 21 C 5.942849 3.576974 5.813209 4.189442 1.340487 22 C 1.715562 6.006579 10.146958 5.111233 5.867899 23 C 7.497682 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622063 11.115764 5.148906 6.606780 25 C 7.097807 5.188760 6.301263 4.032984 2.089253 26 C 4.705642 8.724178 12.422786 6.530641 7.789056 27 C 4.968936 8.020895 11.039545 4.835878 6.609371 28 C 6.079628 9.992360 13.521551 7.446482 8.794827 29 C 6.287198 9.382036 12.256411 6.007833 7.765112 30 C 6.759446 10.288413 13.446882 7.222842 8.784889 31 C 8.190483 11.681283 14.707465 8.451262 10.023121 32 H 2.775283 2.360250 6.080108 3.304466 4.075738 33 H 3.334506 3.904170 7.419208 2.568649 2.075250 34 H 3.346032 2.317232 6.386488 3.352831 2.059631 35 H 4.387967 4.966477 6.945142 2.534413 5.202441 36 H 4.787592 3.924947 5.467799 3.116331 5.151491 37 H 3.827558 4.629323 7.092708 3.850255 5.928582 38 H 5.212909 4.584277 6.350720 0.972466 2.488874 39 H 6.458437 4.491683 4.493320 2.328601 3.847698 40 H 6.948984 2.570443 2.608375 5.836208 5.085348 41 H 8.352835 5.191097 2.597624 4.752809 5.391978 42 H 5.822923 3.152840 5.825064 4.845592 2.128035 43 H 2.452448 6.815651 11.105682 6.150795 6.683383 44 H 8.043860 6.190817 6.756469 4.633740 3.130106 45 H 4.439306 8.714744 12.667094 7.041135 8.081538 46 H 4.898185 7.387384 10.111353 3.882188 5.891549 47 H 6.780267 10.858742 14.518103 8.493268 9.731308 48 H 7.108246 9.845519 12.366824 6.148312 8.026231 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979979 2.254793 0.000000 9 N 7.612547 10.697903 12.767887 0.000000 10 C 3.203381 2.980930 4.424077 10.334271 0.000000 11 C 2.491426 4.471350 5.864653 10.046161 1.558375 12 C 3.551071 2.430197 3.603350 10.353232 1.548997 13 C 4.652166 3.361876 4.203305 11.780231 1.536037 14 C 3.034522 5.407033 6.926104 10.127912 2.553815 15 C 1.297424 4.929539 6.487618 8.869556 2.546984 16 C 5.509463 4.205412 4.389577 12.885799 2.574307 17 C 5.475738 3.644354 4.509948 12.167565 2.548410 18 C 1.379284 6.027035 7.802496 6.864833 4.411183 19 C 6.842340 5.099616 4.859998 14.184185 3.864219 20 C 6.815251 4.634757 4.967919 13.523798 3.842658 21 C 6.049067 2.199935 1.323606 12.300792 3.533923 22 C 2.314160 6.502289 7.984980 7.766154 4.791659 23 C 7.380633 5.253425 5.111352 14.449633 4.328432 24 C 2.458210 6.738655 8.669555 5.389340 5.515956 25 C 6.440661 1.321884 1.355363 11.802694 4.085032 26 C 3.736021 7.974239 9.821088 4.831787 6.818796 27 C 2.841324 6.461764 8.566180 4.832345 5.546838 28 C 4.873828 8.820936 10.747513 3.509326 7.912045 29 C 4.223921 7.475509 9.609644 3.509790 6.841010 30 C 5.069628 8.599506 10.651990 2.595179 7.922531 31 C 6.470770 9.730480 11.798604 1.159993 9.244013 32 H 3.327947 4.961070 5.978740 10.940127 2.140769 33 H 2.963650 2.720370 4.198927 9.368015 2.164683 34 H 3.990793 3.305019 3.917093 10.997464 2.197733 35 H 2.808366 5.334551 7.110481 9.347129 2.829928 36 H 4.068580 5.512333 6.830487 11.091603 2.771295 37 H 3.275026 6.411622 7.883657 10.194429 3.500352 38 H 3.769352 1.992635 4.082498 9.652577 1.934928 39 H 5.246925 3.540002 4.826447 11.463827 2.713404 40 H 7.577859 5.922440 5.387651 15.027214 4.725769 41 H 7.554731 5.218248 5.569387 13.929798 4.711392 42 H 6.374996 3.227742 2.152822 12.896838 3.924973 43 H 3.356717 7.350404 8.732368 7.730774 5.807814 44 H 7.161890 2.101101 2.150388 12.001366 4.923961 45 H 4.091005 8.430852 10.131138 5.633760 7.126027 46 H 2.472409 5.646690 7.817570 5.650009 4.744172 47 H 5.836494 9.801970 11.669103 3.492051 8.899935 48 H 4.856340 7.560018 9.748397 3.492512 7.154000 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900560 3.870909 2.495295 0.000000 16 C 3.166983 3.088383 1.393891 3.838008 4.492072 17 C 3.567045 3.638489 1.394848 3.628278 4.912628 18 C 3.672783 4.411548 5.890142 4.293268 2.217670 19 C 4.447795 4.387818 2.448942 4.861067 5.831811 20 C 4.744617 4.798031 2.438513 4.689412 6.168576 21 C 4.829766 2.528396 3.456401 6.032854 5.414019 22 C 3.915461 4.551051 6.181977 4.770541 2.436318 23 C 5.075501 5.073331 2.792495 5.193696 6.529359 24 C 4.941010 5.523372 7.021050 5.352717 3.585949 25 C 5.612398 3.475148 4.082752 6.531271 6.171748 26 C 6.160047 6.702883 8.326527 6.588479 4.722504 27 C 5.225865 5.710054 7.008854 5.442162 4.126441 28 C 7.353917 7.816507 9.424266 7.674042 5.972482 29 C 6.587248 6.980415 8.277331 6.710040 5.511135 30 C 7.538296 7.938134 9.403702 7.727688 6.302803 31 C 8.919002 9.261760 10.705433 9.041689 7.719909 32 H 1.093369 2.820462 2.635080 2.149385 2.110277 33 H 2.842349 1.091645 3.462447 4.184149 2.624526 34 H 2.746417 1.088995 2.863245 4.224677 3.072349 35 H 2.167545 4.191451 3.541559 1.090542 2.755586 36 H 2.171109 4.245531 2.704403 1.092563 3.447502 37 H 2.163677 4.706013 4.018098 1.092474 2.726293 38 H 3.224471 2.424237 2.713674 3.780691 3.754834 39 H 3.754630 3.880242 2.130405 3.633765 4.938849 40 H 5.160704 5.067993 3.424296 5.641639 6.474511 41 H 5.625674 5.706036 3.422494 5.392164 7.024248 42 H 4.987948 2.864166 3.752786 6.272079 5.569093 43 H 4.950316 5.421666 7.181542 5.813792 3.495957 44 H 6.467533 4.458257 4.880732 7.254572 7.021149 45 H 6.338561 6.920611 8.607333 6.861665 4.845966 46 H 4.582873 5.062862 6.147755 4.727702 3.726421 47 H 8.289244 8.742247 10.415550 8.629909 6.866062 48 H 7.054415 7.379921 8.513121 7.064604 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796695 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512217 4.146602 6.838989 4.231659 4.779695 22 C 6.655546 7.280625 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900534 7.769764 1.475712 9.254053 9.142605 25 C 4.684407 4.172366 7.311601 5.295877 4.835223 26 C 9.124105 9.134299 2.510020 10.489380 10.501545 27 C 8.073701 7.529182 2.484021 9.380169 8.907306 28 C 10.313386 10.123051 3.780481 11.671354 11.503162 29 C 9.392484 8.694713 3.763646 10.680732 10.061185 30 C 10.434966 9.928161 4.269690 11.759687 11.305396 31 C 11.782698 11.147536 5.704853 13.092402 12.514307 32 H 2.751626 3.851088 4.310075 3.981718 4.821312 33 H 4.138235 4.472326 3.619664 5.461278 5.724293 34 H 2.923685 4.160106 4.698736 4.202656 5.157691 35 H 4.564422 3.834093 4.110043 5.586304 4.990230 36 H 3.375761 3.006457 5.356516 4.162724 3.855267 37 H 4.557366 4.631753 4.321673 5.525819 5.585502 38 H 3.997468 2.872397 4.913045 5.045471 4.186752 39 H 3.350796 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413446 4.633230 7.090504 4.059982 5.146711 43 H 7.572831 8.317693 2.212357 8.917990 9.575033 44 H 5.568882 4.711403 8.037528 6.063885 5.265459 45 H 9.262026 9.535378 2.740326 10.627912 10.875468 46 H 7.296744 6.558376 2.673252 8.561049 7.928144 47 H 11.252749 11.158059 4.654798 12.618372 12.535887 48 H 9.717813 8.765429 4.630817 10.952214 10.099588 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793433 8.844269 0.000000 24 C 7.842920 2.537896 9.783396 0.000000 25 C 2.091282 7.716029 5.337637 8.015665 0.000000 26 C 8.968596 3.031573 11.090635 1.400532 9.218904 27 C 7.911798 3.763486 9.721582 1.400280 7.722731 28 C 9.999039 4.411666 12.189176 2.421699 10.037892 29 C 9.059571 4.946478 10.951927 2.422017 8.677964 30 C 10.040967 5.207936 12.127682 2.794162 9.793557 31 C 11.272957 6.619143 13.399376 4.229347 10.874129 32 H 4.832729 4.221108 4.846575 5.693976 5.970469 33 H 3.238958 3.841540 6.110554 4.617370 3.884531 34 H 2.644533 4.519190 5.146449 5.957286 4.136237 35 H 6.343420 4.880606 5.735326 4.918557 6.513552 36 H 6.019900 5.791778 4.337554 6.413329 6.495722 37 H 6.910564 4.657030 5.955676 5.393446 7.551920 38 H 3.704680 5.656225 5.087385 5.588678 3.184518 39 H 4.595923 7.261570 3.369160 7.389747 4.182955 40 H 4.722162 8.516184 2.161388 9.973691 6.026438 41 H 5.584130 9.420609 2.144251 9.811958 5.309045 42 H 1.080325 6.935552 4.875532 8.213555 3.150641 43 H 7.626815 1.079885 9.814518 2.942677 8.520606 44 H 3.135540 8.553121 5.900960 8.605734 1.080410 45 H 9.184285 2.744571 11.344296 2.162199 9.659362 46 H 7.222012 4.025506 8.807299 2.146580 6.913796 47 H 10.899183 5.074821 13.184700 3.404353 11.000439 48 H 9.326945 5.884771 11.093177 3.404988 8.707399 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149329 8.073744 7.527796 8.391041 33 H 5.757501 4.828255 6.832135 6.066846 6.965453 34 H 7.023448 6.362540 8.230712 7.672626 8.517365 35 H 6.212368 4.762256 7.163729 5.942822 7.048785 36 H 7.669813 6.423035 8.738873 7.661713 8.736513 37 H 6.492503 5.654648 7.606945 6.901276 7.786398 38 H 6.948157 5.177794 7.789823 6.254136 7.489412 39 H 8.782785 6.971153 9.663785 8.044020 9.336550 40 H 11.151005 10.207376 12.381711 11.535196 12.558740 41 H 11.193702 9.449224 12.122561 10.524482 11.819388 42 H 9.270898 8.448443 10.383529 9.653831 10.558155 43 H 2.929470 4.299334 4.257899 5.300035 5.282888 44 H 9.812725 8.162260 10.524432 8.998388 10.153225 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279836 3.311396 0.000000 34 H 9.881668 2.593491 1.778245 0.000000 35 H 8.298131 3.058454 4.283804 4.731121 0.000000 36 H 10.024213 2.492585 4.743927 4.530571 1.775881 37 H 9.105295 2.474358 4.898116 4.856639 1.774419 38 H 8.656421 4.034875 2.572681 3.479113 3.481538 39 H 10.486956 4.307006 4.508512 4.617246 3.520169 40 H 13.918167 4.511762 6.141407 4.678058 6.461817 41 H 12.964741 5.797313 6.571436 6.157501 5.546189 42 H 11.838385 4.756449 3.632053 2.540604 6.742312 43 H 6.622803 5.156437 4.671894 5.293433 5.938710 44 H 11.138624 6.907510 4.774801 5.187903 7.120415 45 H 4.583630 6.828213 6.012150 7.076325 6.644636 46 H 4.597356 5.589825 4.283274 5.827576 3.960690 47 H 2.675805 8.947586 7.746693 9.088725 8.163804 48 H 2.675811 8.059967 6.517612 8.175693 6.188132 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815713 0.000000 39 H 3.152561 4.691481 2.393580 0.000000 40 H 4.970534 6.179382 6.022942 4.948347 0.000000 41 H 4.520247 6.286878 4.733698 2.493945 4.298062 42 H 6.245964 7.042932 4.522055 5.254033 4.318857 43 H 6.830359 5.623645 6.644708 8.319398 9.355932 44 H 7.183446 8.308059 3.708365 4.557552 6.825368 45 H 7.949719 6.655164 7.500095 9.294504 11.201771 46 H 5.631558 5.100215 4.219236 5.944296 9.440560 47 H 9.706799 8.492899 8.836084 10.724623 13.291470 48 H 7.932132 7.348991 6.309542 8.009283 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041867 0.000000 43 H 10.463811 7.606601 0.000000 44 H 5.539638 4.166563 9.360682 0.000000 45 H 11.637218 9.364687 2.295273 10.334912 0.000000 46 H 8.426093 7.827909 4.765967 7.323248 4.294920 47 H 13.175580 11.237072 4.714673 11.497234 2.454835 48 H 10.460046 10.014777 6.315965 8.904612 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627180 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291207858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870039283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3439 2642. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003496 -0.000002351 2 9 0.000000387 -0.000002250 -0.000000321 3 9 -0.000000369 0.000002014 0.000000464 4 8 -0.000000264 0.000001662 0.000000693 5 7 0.000000356 -0.000000967 0.000003398 6 7 0.000000050 -0.000000364 -0.000001570 7 7 0.000000027 0.000000672 0.000004058 8 7 0.000000381 -0.000000881 0.000005517 9 7 -0.000000500 0.000001963 -0.000000462 10 6 -0.000000062 0.000000118 0.000000197 11 6 0.000000021 -0.000000367 -0.000001831 12 6 0.000000283 -0.000001448 0.000001398 13 6 -0.000000093 0.000000703 0.000000219 14 6 -0.000000274 0.000001175 -0.000003062 15 6 0.000000105 -0.000001172 -0.000001780 16 6 0.000000144 -0.000000536 -0.000000038 17 6 -0.000000380 0.000002393 0.000000577 18 6 0.000000290 -0.000001484 -0.000001716 19 6 -0.000000067 -0.000000128 -0.000000031 20 6 -0.000000506 0.000002844 0.000000674 21 6 0.000000187 -0.000001525 0.000004065 22 6 0.000000558 -0.000003302 -0.000002239 23 6 -0.000000207 0.000001585 0.000000434 24 6 0.000000093 -0.000000857 -0.000001588 25 6 -0.000000075 0.000000656 0.000005713 26 6 0.000000221 -0.000001755 -0.000002099 27 6 -0.000000174 0.000000850 -0.000000763 28 6 0.000000090 -0.000001128 -0.000001778 29 6 -0.000000381 0.000001645 -0.000000531 30 6 -0.000000200 0.000000609 -0.000000913 31 6 0.000000077 0.000001368 -0.000000981 32 1 0.000000181 -0.000001439 -0.000002140 33 1 0.000000307 -0.000001436 0.000001584 34 1 0.000000470 -0.000002548 0.000001097 35 1 -0.000000435 0.000002163 -0.000002721 36 1 -0.000000366 0.000001721 -0.000003053 37 1 -0.000000193 0.000000686 -0.000004452 38 1 -0.000000278 0.000001795 0.000001913 39 1 -0.000000588 0.000003341 0.000000781 40 1 0.000000207 -0.000001133 -0.000000175 41 1 -0.000000697 0.000004198 0.000000944 42 1 0.000000547 -0.000002876 0.000003797 43 1 0.000000708 -0.000004360 -0.000002329 44 1 -0.000000141 0.000001617 0.000006594 45 1 0.000000492 -0.000003140 -0.000002589 46 1 -0.000000294 0.000001681 -0.000000457 47 1 0.000000296 -0.000001862 -0.000002150 48 1 -0.000000504 0.000002993 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006594 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000087 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 138 139 155 DE= -6.82D-12 DEPred=-2.39D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00294 0.00321 0.00422 0.00600 0.00676 Eigenvalues --- 0.00970 0.01104 0.01199 0.01555 0.01756 Eigenvalues --- 0.01864 0.01964 0.02003 0.02102 0.02114 Eigenvalues --- 0.02151 0.02166 0.02193 0.02201 0.02214 Eigenvalues --- 0.02223 0.02244 0.02255 0.02271 0.02283 Eigenvalues --- 0.02290 0.02321 0.02360 0.02452 0.02459 Eigenvalues --- 0.02570 0.02738 0.03973 0.04334 0.04736 Eigenvalues --- 0.04959 0.05329 0.05545 0.05609 0.05683 Eigenvalues --- 0.05828 0.06617 0.06842 0.07014 0.07261 Eigenvalues --- 0.08210 0.08444 0.08756 0.09344 0.12508 Eigenvalues --- 0.14520 0.15217 0.15760 0.15937 0.15962 Eigenvalues --- 0.15999 0.16000 0.16008 0.16014 0.16018 Eigenvalues --- 0.16048 0.16096 0.16227 0.16550 0.17494 Eigenvalues --- 0.19274 0.20006 0.21834 0.22040 0.22578 Eigenvalues --- 0.22903 0.23201 0.23486 0.23940 0.24300 Eigenvalues --- 0.24657 0.24848 0.25007 0.25256 0.25531 Eigenvalues --- 0.25894 0.26498 0.26628 0.27488 0.28871 Eigenvalues --- 0.29463 0.29713 0.30590 0.31869 0.32277 Eigenvalues --- 0.33051 0.34069 0.34405 0.34515 0.34579 Eigenvalues --- 0.34662 0.34718 0.35086 0.35163 0.35430 Eigenvalues --- 0.35491 0.35546 0.35617 0.35654 0.35726 Eigenvalues --- 0.35823 0.36047 0.36125 0.36420 0.37126 Eigenvalues --- 0.39382 0.40602 0.42318 0.42604 0.43147 Eigenvalues --- 0.43748 0.44099 0.45490 0.46147 0.46605 Eigenvalues --- 0.46846 0.47150 0.47624 0.47768 0.47889 Eigenvalues --- 0.48691 0.50283 0.50356 0.51993 0.52554 Eigenvalues --- 0.53394 0.55128 0.56233 0.59279 0.61320 Eigenvalues --- 0.65017 0.73600 1.29977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.58881250D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94305245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55539 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 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-1.02799 D11 1.05839 -0.00000 0.00000 -0.00003 -0.00003 1.05836 D12 3.12152 -0.00000 0.00000 -0.00003 -0.00003 3.12149 D13 1.97336 -0.00000 0.00000 -0.00005 -0.00005 1.97331 D14 -2.22348 -0.00000 0.00000 -0.00005 -0.00005 -2.22353 D15 -0.16035 -0.00000 0.00000 -0.00005 -0.00005 -0.16040 D16 -0.01600 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02902 0.00000 0.00000 0.00002 0.00002 -3.02900 D19 0.11910 0.00000 0.00000 0.00002 0.00002 0.11912 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00000 -0.00000 -3.13800 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12640 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13409 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92114 0.00000 0.00000 0.00001 0.00001 -0.92113 D31 1.25054 -0.00000 0.00000 0.00001 0.00001 1.25055 D32 -2.98699 0.00000 0.00000 0.00001 0.00001 -2.98698 D33 -2.99194 0.00000 0.00000 0.00001 0.00001 -2.99194 D34 -0.82027 -0.00000 0.00000 0.00001 0.00001 -0.82026 D35 1.22539 0.00000 0.00000 0.00001 0.00001 1.22539 D36 1.17489 0.00000 0.00000 0.00001 0.00001 1.17490 D37 -2.93662 0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89096 0.00000 0.00000 0.00001 0.00001 -0.89096 D39 1.23017 -0.00000 0.00000 -0.00000 -0.00000 1.23017 D40 -0.85398 0.00000 0.00000 0.00000 0.00000 -0.85398 D41 -2.96117 -0.00000 0.00000 -0.00000 -0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90638 -0.00000 0.00000 0.00000 0.00000 -0.90638 D45 -0.88802 -0.00000 0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97217 0.00000 0.00000 0.00000 0.00000 -2.97217 D47 1.20382 -0.00000 0.00000 0.00000 0.00000 1.20382 D48 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D49 0.06364 0.00000 0.00000 0.00001 0.00001 0.06364 D50 1.14881 0.00000 0.00000 0.00001 0.00001 1.14882 D51 -1.99923 0.00000 0.00000 0.00001 0.00001 -1.99922 D52 -0.96989 0.00000 0.00000 0.00001 0.00001 -0.96988 D53 2.16526 -0.00000 0.00000 0.00001 0.00001 2.16527 D54 1.11856 -0.00000 0.00000 -0.00001 -0.00001 1.11855 D55 -0.98382 -0.00000 0.00000 -0.00001 -0.00001 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00001 -0.00001 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10828 D59 1.02060 -0.00000 0.00000 -0.00001 -0.00001 1.02060 D60 -3.12414 0.00000 0.00000 -0.00001 -0.00001 -3.12414 D61 1.05667 0.00000 0.00000 -0.00001 -0.00001 1.05666 D62 -1.03102 0.00000 0.00000 -0.00001 -0.00001 -1.03102 D63 1.92999 0.00000 0.00000 0.00003 0.00003 1.93002 D64 -1.22226 0.00000 0.00000 0.00003 0.00003 -1.22223 D65 -2.17098 0.00000 0.00000 0.00003 0.00003 -2.17095 D66 0.95996 0.00000 0.00000 0.00003 0.00003 0.95999 D67 -0.10476 0.00000 0.00000 0.00003 0.00003 -0.10473 D68 3.02618 0.00000 0.00000 0.00003 0.00003 3.02621 D69 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00001 0.00001 -2.92630 D90 0.21691 0.00000 0.00000 0.00002 0.00002 0.21692 D91 0.22995 0.00000 0.00000 0.00002 0.00002 0.22997 D92 -2.91001 0.00000 0.00000 0.00002 0.00002 -2.90999 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00001 0.00001 -3.13064 D102 0.02403 0.00000 0.00000 0.00001 0.00001 0.02404 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00001 -0.00001 3.13281 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.421159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701373 2.596193 2 9 0 -3.549687 -0.999786 1.766545 3 9 0 -6.991872 -0.956814 -1.398949 4 8 0 -0.814827 0.236441 -1.265656 5 7 0 -2.119141 2.019119 0.700663 6 7 0 1.555760 -1.052720 0.249866 7 7 0 -1.848851 2.725759 -0.421597 8 7 0 -3.658713 3.572142 0.623450 9 7 0 8.633101 0.990440 -1.670454 10 6 0 -1.514143 -0.222393 -0.134589 11 6 0 -0.878727 -1.580885 0.288824 12 6 0 -1.367156 0.817498 1.004013 13 6 0 -2.998760 -0.433030 -0.467685 14 6 0 -0.818969 -2.561893 -0.886551 15 6 0 0.489491 -1.408441 0.897818 16 6 0 -3.943045 -0.806066 0.487355 17 6 0 -3.470912 -0.247509 -1.767014 18 6 0 2.659014 -0.984302 1.074836 19 6 0 -5.286144 -0.988361 0.208184 20 6 0 -4.810075 -0.419796 -2.100263 21 6 0 -3.203756 2.529747 1.300473 22 6 0 2.417580 -1.300424 2.383231 23 6 0 -5.695404 -0.787318 -1.100629 24 6 0 3.954057 -0.573994 0.498436 25 6 0 -2.799185 3.644585 -0.422003 26 6 0 5.152252 -0.726594 1.207330 27 6 0 3.990473 -0.016990 -0.785777 28 6 0 6.357673 -0.323864 0.655572 29 6 0 5.190497 0.387241 -1.349105 30 6 0 6.379716 0.236177 -0.627238 31 6 0 7.625906 0.653032 -1.204303 32 1 0 -1.530222 -1.997660 1.061683 33 1 0 -0.313000 1.081570 1.107502 34 1 0 -1.735179 0.429372 1.952605 35 1 0 -0.160340 -2.178913 -1.666817 36 1 0 -1.815123 -2.714676 -1.308485 37 1 0 -0.436420 -3.527111 -0.546682 38 1 0 -1.012681 1.183253 -1.366111 39 1 0 -2.758104 0.033287 -2.532451 40 1 0 -5.983049 -1.274797 0.985329 41 1 0 -5.163979 -0.273345 -3.113397 42 1 0 -3.613134 2.120625 2.212684 43 1 0 3.102497 -1.307248 3.218092 44 1 0 -2.866787 4.390560 -1.200616 45 1 0 5.152776 -1.174254 2.194863 46 1 0 3.064182 0.097159 -1.336088 47 1 0 7.280685 -0.446806 1.210467 48 1 0 5.210143 0.820172 -2.342777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755361 4.676626 0.000000 4 O 4.599903 4.266375 6.292656 0.000000 5 N 5.073743 3.506615 6.083425 2.957293 0.000000 6 N 2.560114 5.326229 8.705734 3.094903 4.810853 7 N 5.960642 4.643327 6.400565 2.824596 1.353463 8 N 7.159247 4.713923 5.975909 4.773186 2.188179 9 N 9.348037 12.813832 15.748184 9.486607 11.058530 10 C 3.851071 2.891728 5.669524 1.406728 2.467395 11 C 2.834489 3.107308 6.372487 2.392314 3.829917 12 C 3.663070 2.940649 6.368661 2.407092 1.449618 13 C 5.014801 2.369919 4.133588 2.419610 2.855135 14 C 3.920866 4.115327 6.398716 2.823900 5.019498 15 C 1.745048 4.151704 7.838998 3.014548 4.311843 16 C 5.234245 1.352252 3.588344 3.734383 3.369539 17 C 6.251306 3.613607 3.610504 2.745971 3.613076 18 C 2.534346 6.247133 9.962930 4.362990 5.656085 19 C 6.542575 2.333216 2.343797 4.864670 4.395154 20 C 7.400020 4.108183 2.353820 4.133911 4.586351 21 C 5.942882 3.576939 5.813159 4.189422 1.340487 22 C 1.715562 6.006576 10.146957 5.111241 5.867898 23 C 7.497686 3.587469 1.341101 4.989525 4.889826 24 C 3.981616 7.622045 11.115754 5.148891 6.606728 25 C 7.097832 5.188755 6.301264 4.032973 2.089254 26 C 4.705644 8.724167 12.422779 6.530629 7.789017 27 C 4.968933 8.020863 11.039527 4.835847 6.609283 28 C 6.079630 9.992342 13.521539 7.446463 8.794769 29 C 6.287196 9.382001 12.256389 6.007796 7.765009 30 C 6.759445 10.288384 13.446863 7.222813 8.784803 31 C 8.190482 11.681251 14.707444 8.451229 10.023024 32 H 2.775283 2.360259 6.080106 3.304467 4.075741 33 H 3.334537 3.904167 7.419207 2.568647 2.075249 34 H 3.346053 2.317229 6.386490 3.352831 2.059632 35 H 4.387960 4.966487 6.945150 2.534407 5.202435 36 H 4.787582 3.924968 5.467814 3.116331 5.151497 37 H 3.827535 4.629344 7.092724 3.850252 5.928582 38 H 5.212926 4.584276 6.350724 0.972466 2.488871 39 H 6.458442 4.491682 4.493320 2.328598 3.847704 40 H 6.948989 2.570443 2.608375 5.836205 5.085342 41 H 8.352837 5.191097 2.597624 4.752805 5.391983 42 H 5.822961 3.152781 5.824981 4.845567 2.128034 43 H 2.452448 6.815649 11.105681 6.150804 6.683387 44 H 8.043884 6.190818 6.756484 4.633733 3.130107 45 H 4.439310 8.714743 12.667093 7.041131 8.081524 46 H 4.898180 7.387346 10.111331 3.882147 5.891444 47 H 6.780270 10.858728 14.518094 8.493251 9.731259 48 H 7.108242 9.845476 12.366797 6.148268 8.026107 6 7 8 9 10 6 N 0.000000 7 N 5.130219 0.000000 8 N 6.979946 2.254792 0.000000 9 N 7.612548 10.697771 12.767767 0.000000 10 C 3.203366 2.980939 4.424059 10.334235 0.000000 11 C 2.491426 4.471355 5.864638 10.046161 1.558375 12 C 3.551041 2.430196 3.603349 10.353155 1.548997 13 C 4.652156 3.361898 4.203274 11.780200 1.536037 14 C 3.034532 5.407042 6.926083 10.127941 2.553816 15 C 1.297424 4.929533 6.487609 8.869557 2.546983 16 C 5.509455 4.205428 4.389541 12.885768 2.574306 17 C 5.475729 3.644387 4.509913 12.167538 2.548409 18 C 1.379284 6.026998 7.802474 6.864833 4.411174 19 C 6.842334 5.099636 4.859955 14.184157 3.864219 20 C 6.815244 4.634790 4.967877 13.523774 3.842656 21 C 6.049037 2.199934 1.323606 12.300694 3.533903 22 C 2.314160 6.502279 7.984990 7.766153 4.791661 23 C 7.380628 5.253453 5.111306 14.449609 4.328432 24 C 2.458209 6.738588 8.669506 5.389341 5.515936 25 C 6.440624 1.321884 1.355363 11.802554 4.085029 26 C 3.736020 7.974182 9.821056 4.831787 6.818781 27 C 2.841324 6.461656 8.566086 4.832346 5.546804 28 C 4.873827 8.820857 10.747459 3.509326 7.912024 29 C 4.223921 7.475383 9.609531 3.509792 6.840972 30 C 5.069627 8.599396 10.651898 2.595179 7.922500 31 C 6.470770 9.730356 11.798496 1.159993 9.243979 32 H 3.327949 4.961081 5.978730 10.940130 2.140770 33 H 2.963612 2.720356 4.198934 9.367928 2.164683 34 H 3.990764 3.305019 3.917096 10.997390 2.197734 35 H 2.808378 5.334552 7.110454 9.347161 2.829925 36 H 4.068589 5.512354 6.830467 11.091632 2.771299 37 H 3.275039 6.411629 7.883639 10.194476 3.500353 38 H 3.769330 1.992639 4.082478 9.652508 1.934929 39 H 5.246916 3.540036 4.826417 11.463801 2.713403 40 H 7.577854 5.922455 5.387607 15.027186 4.725769 41 H 7.554725 5.218284 5.569346 13.929776 4.711390 42 H 6.374970 3.227742 2.152823 12.896758 3.924944 43 H 3.356716 7.350396 8.732386 7.730772 5.807817 44 H 7.161852 2.101102 2.150389 12.001208 4.923961 45 H 4.091003 8.430820 10.131137 5.633760 7.126022 46 H 2.472409 5.646567 7.817455 5.650010 4.744130 47 H 5.836493 9.801899 11.669060 3.492049 8.899918 48 H 4.856340 7.559867 9.748254 3.492514 7.153954 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900555 3.870907 2.495294 0.000000 16 C 3.166986 3.088382 1.393890 3.838019 4.492071 17 C 3.567041 3.638492 1.394848 3.628277 4.912625 18 C 3.672784 4.411524 5.890134 4.293274 2.217670 19 C 4.447798 4.387817 2.448942 4.861080 5.831811 20 C 4.744614 4.798032 2.438513 4.689414 6.168574 21 C 4.829751 2.528396 3.456364 6.032834 5.414012 22 C 3.915461 4.551051 6.181976 4.770537 2.436318 23 C 5.075501 5.073331 2.792495 5.193705 6.529358 24 C 4.941009 5.523329 7.021034 5.352729 3.585948 25 C 5.612395 3.475147 4.082752 6.531266 6.171741 26 C 6.160046 6.702853 8.326514 6.588485 4.722504 27 C 5.225863 5.709983 7.008826 5.442189 4.126439 28 C 7.353916 7.816463 9.424248 7.674054 5.972482 29 C 6.587246 6.980336 8.277299 6.710069 5.511134 30 C 7.538294 7.938069 9.403675 7.727710 6.302802 31 C 8.919001 9.261688 10.705403 9.041715 7.719909 32 H 1.093370 2.820466 2.635078 2.149385 2.110278 33 H 2.842349 1.091645 3.462446 4.184145 2.624521 34 H 2.746418 1.088995 2.863246 4.224679 3.072342 35 H 2.167544 4.191446 3.541561 1.090542 2.755587 36 H 2.171110 4.245537 2.704414 1.092564 3.447502 37 H 2.163678 4.706013 4.018105 1.092474 2.726290 38 H 3.224471 2.424235 2.713678 3.780690 3.754832 39 H 3.754624 3.880245 2.130405 3.633757 4.938846 40 H 5.160709 5.067989 3.424296 5.641655 6.474511 41 H 5.625669 5.706038 3.422494 5.392162 7.024245 42 H 4.987925 2.864165 3.752730 6.272049 5.569085 43 H 4.950316 5.421669 7.181542 5.813787 3.495957 44 H 6.467532 4.458257 4.880740 7.254571 7.021142 45 H 6.338561 6.920600 8.607329 6.861661 4.845967 46 H 4.582870 5.062777 6.147722 4.727737 3.726419 47 H 8.289244 8.742210 10.415535 8.629917 6.866062 48 H 7.054413 7.379829 8.513083 7.064641 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630542 6.796688 0.000000 19 C 1.383865 2.783043 7.992286 0.000000 20 C 2.756213 1.390717 8.135552 2.424631 0.000000 21 C 3.512173 4.146565 6.838971 4.231609 4.779651 22 C 6.655545 7.280625 1.367524 8.010965 8.550802 23 C 2.364912 2.384077 8.635263 1.385967 1.384972 24 C 7.900519 7.769751 1.475712 9.254040 9.142594 25 C 4.684405 4.172370 7.311570 5.295875 4.835228 26 C 9.124094 9.134287 2.510020 10.489371 10.501535 27 C 8.073674 7.529159 2.484020 9.380146 8.907287 28 C 10.313369 10.123035 3.780481 11.671340 11.503148 29 C 9.392452 8.694686 3.763645 10.680704 10.061162 30 C 10.434940 9.928138 4.269689 11.759664 11.305376 31 C 11.782669 11.147510 5.704853 13.092376 12.514284 32 H 2.751629 3.851081 4.310077 3.981720 4.821306 33 H 4.138234 4.472326 3.619635 5.461277 5.724293 34 H 2.923686 4.160109 4.698711 4.202657 5.157694 35 H 4.564429 3.834090 4.110051 5.586314 4.990230 36 H 3.375779 3.006459 5.356522 4.162743 3.855272 37 H 4.557382 4.631753 4.321680 5.525838 5.585506 38 H 3.997469 2.872404 4.913029 5.045473 4.186758 39 H 3.350795 1.082977 6.587350 3.865984 2.145380 40 H 2.151582 3.865429 8.647408 1.082440 3.409952 41 H 3.839256 2.163306 8.902021 3.399864 1.083115 42 H 3.413374 4.633172 7.090495 4.059898 5.146641 43 H 7.572831 8.317694 2.212356 8.917989 9.575033 44 H 5.568887 4.711418 8.037494 6.063893 5.265478 45 H 9.262024 9.535372 2.740326 10.627911 10.875463 46 H 7.296710 6.558349 2.673251 8.561020 7.928122 47 H 11.252736 11.158045 4.654797 12.618361 12.535874 48 H 9.717775 8.765396 4.630817 10.952179 10.099559 21 22 23 24 25 21 C 0.000000 22 C 6.887815 0.000000 23 C 4.793383 8.844268 0.000000 24 C 7.842880 2.537896 9.783385 0.000000 25 C 2.091283 7.716028 5.337639 8.015603 0.000000 26 C 8.968573 3.031576 11.090627 1.400531 9.218854 27 C 7.911715 3.763484 9.721561 1.400280 7.722623 28 C 9.998996 4.411667 12.189163 2.421699 10.037818 29 C 9.059475 4.946475 10.951903 2.422017 8.677835 30 C 10.040890 5.207936 12.127662 2.794162 9.793446 31 C 11.272867 6.619142 13.399353 4.229348 10.874001 32 H 4.832717 4.221109 4.846573 5.693978 5.970470 33 H 3.238970 3.841542 6.110553 4.617318 3.884527 34 H 2.644537 4.519185 5.146451 5.957244 4.136239 35 H 6.343396 4.880605 5.735333 4.918572 6.513539 36 H 6.019879 5.791774 4.337568 6.413340 6.495724 37 H 6.910547 4.657021 5.955690 5.393465 7.551916 38 H 3.704662 5.656227 5.087389 5.588643 3.184508 39 H 4.595893 7.261571 3.369161 7.389734 4.182960 40 H 4.722112 8.516182 2.161388 9.973679 6.026433 41 H 5.584089 9.420607 2.144252 9.811947 5.309052 42 H 1.080325 6.935573 4.875451 8.213525 3.150643 43 H 7.626836 1.079885 9.814517 2.942677 8.520610 44 H 3.135541 8.553116 5.900974 8.605666 1.080410 45 H 9.184290 2.744576 11.344294 2.162199 9.659341 46 H 7.221910 4.025502 8.807275 2.146579 6.913671 47 H 10.899150 5.074824 13.184689 3.404353 11.000373 48 H 9.326823 5.884768 11.093148 3.404988 8.707239 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788421 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149328 8.073747 7.527796 8.391043 33 H 5.757464 4.828169 6.832083 6.066753 6.965376 34 H 7.023417 6.362473 8.230668 7.672552 8.517302 35 H 6.212374 4.762289 7.163741 5.942857 7.048810 36 H 7.669818 6.423059 8.738884 7.661740 8.736534 37 H 6.492512 5.654689 7.606964 6.901321 7.786433 38 H 6.948130 5.177733 7.789783 6.254066 7.489354 39 H 8.782773 6.971132 9.663769 8.043994 9.336528 40 H 11.150997 10.207352 12.381697 11.535167 12.558717 41 H 11.193692 9.449208 12.122547 10.524461 11.819370 42 H 9.270889 8.448373 10.383502 9.653750 10.558095 43 H 2.929474 4.299330 4.257901 5.300031 5.282887 44 H 9.812668 8.162144 10.524347 8.998246 10.153102 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872367 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797731 0.000000 33 H 8.279753 3.311402 0.000000 34 H 9.881599 2.593498 1.778245 0.000000 35 H 8.298160 3.058454 4.283795 4.731119 0.000000 36 H 10.024238 2.492585 4.743928 4.530579 1.775881 37 H 9.105337 2.474361 4.898112 4.856642 1.774419 38 H 8.656356 4.034877 2.572674 3.479111 3.481532 39 H 10.486930 4.306998 4.508513 4.617250 3.520160 40 H 13.918141 4.511766 6.141404 4.678057 6.461830 41 H 12.964720 5.797305 6.571437 6.157505 5.546186 42 H 11.838313 4.756427 3.632072 2.540609 6.742280 43 H 6.622802 5.156438 4.671901 5.293431 5.938708 44 H 11.138480 6.907514 4.774794 5.187905 7.120405 45 H 4.583631 6.828217 6.012138 7.076314 6.644631 46 H 4.597357 5.589822 4.283170 5.827498 3.960736 47 H 2.675805 8.947590 7.746650 9.088689 8.163811 48 H 2.675812 8.059965 6.517504 8.175606 6.188176 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980086 4.815710 0.000000 39 H 3.152556 4.691474 2.393590 0.000000 40 H 4.970557 6.179407 6.022942 4.948347 0.000000 41 H 4.520248 6.286878 4.733705 2.493944 4.298062 42 H 6.245928 7.042907 4.522035 5.253986 4.318771 43 H 6.830355 5.623634 6.644712 8.319400 9.355930 44 H 7.183455 8.308058 3.708358 4.557568 6.825373 45 H 7.949715 6.655157 7.500082 9.294497 11.201771 46 H 5.631589 5.100266 4.219160 5.944272 9.440531 47 H 9.706806 8.492913 8.836049 10.724607 13.291460 48 H 7.932168 7.349048 6.309457 8.009252 11.863926 41 42 43 44 45 41 H 0.000000 42 H 6.041801 0.000000 43 H 10.463811 7.606632 0.000000 44 H 5.539660 4.166565 9.360681 0.000000 45 H 11.637212 9.364706 2.295284 10.334884 0.000000 46 H 8.426074 7.827819 4.765961 7.323116 4.294920 47 H 13.175567 11.237057 4.714677 11.497157 2.454835 48 H 10.460022 10.014671 6.315960 8.904438 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627186 0.0596617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9317033420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8895863724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3428 482. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000354 -0.000003448 -0.000002465 2 9 0.000000299 -0.000002203 -0.000000509 3 9 -0.000000357 0.000001973 0.000000452 4 8 -0.000000009 0.000001427 0.000000500 5 7 0.000000060 -0.000000867 0.000002991 6 7 0.000000153 -0.000000273 -0.000001541 7 7 0.000000438 0.000000530 0.000003573 8 7 0.000000246 -0.000000672 0.000005796 9 7 -0.000000296 0.000001865 -0.000000687 10 6 0.000000099 0.000000064 0.000000381 11 6 0.000000150 -0.000000474 -0.000001691 12 6 0.000000381 -0.000001282 0.000001497 13 6 -0.000000166 0.000000762 -0.000000354 14 6 -0.000000265 0.000001030 -0.000003279 15 6 0.000000236 -0.000001246 -0.000001587 16 6 -0.000000069 -0.000000794 0.000000556 17 6 -0.000000530 0.000002550 0.000000573 18 6 -0.000000182 -0.000001575 -0.000002083 19 6 0.000000049 -0.000000174 0.000000053 20 6 -0.000000590 0.000002831 0.000000770 21 6 0.000000361 -0.000001268 0.000004162 22 6 0.000000679 -0.000003254 -0.000001910 23 6 -0.000000084 0.000001662 0.000000182 24 6 0.000000227 -0.000000798 -0.000001422 25 6 -0.000000370 0.000000129 0.000006304 26 6 0.000000478 -0.000001684 -0.000001913 27 6 -0.000000254 0.000001042 -0.000001224 28 6 0.000000020 -0.000001261 -0.000001460 29 6 -0.000000278 0.000001541 -0.000000428 30 6 -0.000000015 0.000000757 -0.000001444 31 6 -0.000000439 0.000001326 -0.000000471 32 1 0.000000301 -0.000001259 -0.000002257 33 1 0.000000241 -0.000001450 0.000001677 34 1 0.000000398 -0.000002592 0.000001100 35 1 -0.000000431 0.000002185 -0.000002690 36 1 -0.000000371 0.000001798 -0.000002988 37 1 -0.000000263 0.000000739 -0.000004415 38 1 -0.000000295 0.000001978 0.000001977 39 1 -0.000000548 0.000003337 0.000000824 40 1 0.000000206 -0.000001227 -0.000000173 41 1 -0.000000758 0.000004219 0.000000948 42 1 0.000000531 -0.000002678 0.000003729 43 1 0.000000750 -0.000004404 -0.000002335 44 1 -0.000000108 0.000001523 0.000006551 45 1 0.000000477 -0.000003037 -0.000002675 46 1 -0.000000227 0.000001617 -0.000000406 47 1 0.000000306 -0.000001851 -0.000002126 48 1 -0.000000538 0.000002886 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000574 RMS 0.000000120 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 138 139 156 DE= 4.59D-11 DEPred=-4.42D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00295 0.00381 0.00425 0.00617 0.00681 Eigenvalues --- 0.01000 0.01105 0.01201 0.01556 0.01764 Eigenvalues --- 0.01865 0.01971 0.02005 0.02102 0.02114 Eigenvalues --- 0.02151 0.02166 0.02193 0.02201 0.02214 Eigenvalues --- 0.02224 0.02244 0.02256 0.02273 0.02283 Eigenvalues --- 0.02290 0.02321 0.02363 0.02457 0.02466 Eigenvalues --- 0.02571 0.02739 0.03980 0.04359 0.04735 Eigenvalues --- 0.04973 0.05330 0.05545 0.05609 0.05683 Eigenvalues --- 0.05832 0.06639 0.06859 0.07025 0.07268 Eigenvalues --- 0.08252 0.08466 0.08760 0.09344 0.12537 Eigenvalues --- 0.14512 0.15224 0.15765 0.15937 0.15962 Eigenvalues --- 0.15999 0.16000 0.16008 0.16014 0.16018 Eigenvalues --- 0.16049 0.16096 0.16226 0.16551 0.17495 Eigenvalues --- 0.19263 0.19991 0.21842 0.22039 0.22579 Eigenvalues --- 0.22902 0.23213 0.23488 0.23948 0.24298 Eigenvalues --- 0.24660 0.24849 0.25009 0.25276 0.25540 Eigenvalues --- 0.25897 0.26507 0.26645 0.27493 0.28887 Eigenvalues --- 0.29478 0.29724 0.30579 0.31874 0.32276 Eigenvalues --- 0.33044 0.34111 0.34436 0.34515 0.34582 Eigenvalues --- 0.34661 0.34738 0.35088 0.35177 0.35430 Eigenvalues --- 0.35491 0.35546 0.35620 0.35654 0.35726 Eigenvalues --- 0.35825 0.36047 0.36122 0.36434 0.37181 Eigenvalues --- 0.39388 0.40611 0.42320 0.42604 0.43148 Eigenvalues --- 0.43737 0.44096 0.45487 0.46151 0.46609 Eigenvalues --- 0.46852 0.47211 0.47624 0.47767 0.47884 Eigenvalues --- 0.48707 0.50313 0.50392 0.52006 0.52558 Eigenvalues --- 0.53412 0.55129 0.56234 0.59303 0.61342 Eigenvalues --- 0.65011 0.74474 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.92287055D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94557376D-03 Quartic linear search produced a step of -0.77030. Iteration 1 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55539 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 0.00000 1.89804 A20 1.87429 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A73 2.07772 0.00000 -0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 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-0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 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 0.000034 0.000004 NO Predicted change in Energy=-4.358334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701329 2.596195 2 9 0 -3.549693 -0.999803 1.766532 3 9 0 -6.991863 -0.956852 -1.398978 4 8 0 -0.814829 0.236469 -1.265647 5 7 0 -2.119175 2.019121 0.700677 6 7 0 1.555768 -1.052705 0.249863 7 7 0 -1.848913 2.725756 -0.421592 8 7 0 -3.658737 3.572157 0.623507 9 7 0 8.633132 0.990359 -1.670473 10 6 0 -1.514148 -0.222378 -0.134587 11 6 0 -0.878720 -1.580867 0.288820 12 6 0 -1.367177 0.817507 1.004022 13 6 0 -2.998761 -0.433028 -0.467692 14 6 0 -0.818953 -2.561868 -0.886560 15 6 0 0.489496 -1.408415 0.897816 16 6 0 -3.943046 -0.806081 0.487342 17 6 0 -3.470910 -0.247505 -1.767021 18 6 0 2.659020 -0.984281 1.074835 19 6 0 -5.286142 -0.988389 0.208164 20 6 0 -4.810069 -0.419804 -2.100278 21 6 0 -3.203767 2.529762 1.300520 22 6 0 2.417581 -1.300388 2.383234 23 6 0 -5.695399 -0.787342 -1.100651 24 6 0 3.954068 -0.573990 0.498434 25 6 0 -2.799241 3.644589 -0.421972 26 6 0 5.152258 -0.726580 1.207339 27 6 0 3.990494 -0.017017 -0.785793 28 6 0 6.357684 -0.323871 0.655577 29 6 0 5.190523 0.387194 -1.349124 30 6 0 6.379738 0.236139 -0.627247 31 6 0 7.625933 0.652970 -1.204316 32 1 0 -1.530212 -1.997650 1.061676 33 1 0 -0.313025 1.081589 1.107520 34 1 0 -1.735202 0.429370 1.952610 35 1 0 -0.160320 -2.178883 -1.666821 36 1 0 -1.815105 -2.714651 -1.308501 37 1 0 -0.436405 -3.527087 -0.546694 38 1 0 -1.012704 1.183277 -1.366104 39 1 0 -2.758101 0.033303 -2.532454 40 1 0 -5.983048 -1.274838 0.985303 41 1 0 -5.163971 -0.273351 -3.113413 42 1 0 -3.613120 2.120646 2.212746 43 1 0 3.102496 -1.307206 3.218097 44 1 0 -2.866862 4.390560 -1.200587 45 1 0 5.152774 -1.174215 2.194883 46 1 0 3.064206 0.097124 -1.336111 47 1 0 7.280693 -0.446805 1.210479 48 1 0 5.210177 0.820100 -2.342806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599890 4.266376 6.292658 0.000000 5 N 5.073726 3.506613 6.083425 2.957296 0.000000 6 N 2.560114 5.326239 8.705738 3.094910 4.810879 7 N 5.960633 4.643310 6.400533 2.824590 1.353463 8 N 7.159224 4.713938 5.975960 4.773210 2.188179 9 N 9.348038 12.813859 15.748201 9.486633 11.058608 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107309 6.372486 2.392312 3.829917 12 C 3.663054 2.940649 6.368661 2.407092 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855134 14 C 3.920874 4.115324 6.398709 2.823901 5.019498 15 C 1.745048 4.151708 7.838999 3.014544 4.311848 16 C 5.234241 1.352251 3.588345 3.734384 3.369537 17 C 6.251301 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247144 9.962934 4.362993 5.656109 19 C 6.542572 2.333216 2.343797 4.864672 4.395152 20 C 7.400017 4.108183 2.353820 4.133914 4.586351 21 C 5.942858 3.576963 5.813213 4.189443 1.340487 22 C 1.715562 6.006582 10.146959 5.111235 5.867903 23 C 7.497684 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622061 11.115761 5.148903 6.606770 25 C 7.097817 5.188748 6.301260 4.032984 2.089253 26 C 4.705643 8.724179 12.422785 6.530638 7.789051 27 C 4.968935 8.020888 11.039540 4.835870 6.609350 28 C 6.079628 9.992359 13.521548 7.446477 8.794816 29 C 6.287197 9.382028 12.256406 6.007823 7.765086 30 C 6.759445 10.288408 13.446877 7.222834 8.784869 31 C 8.190483 11.681276 14.707460 8.451254 10.023098 32 H 2.775283 2.360260 6.080108 3.304466 4.075739 33 H 3.334516 3.904166 7.419208 2.568648 2.075251 34 H 3.346040 2.317226 6.386488 3.352831 2.059631 35 H 4.387962 4.966487 6.945148 2.534412 5.202441 36 H 4.787590 3.924962 5.467803 3.116328 5.151490 37 H 3.827551 4.629335 7.092710 3.850254 5.928581 38 H 5.212919 4.584273 6.350715 0.972466 2.488875 39 H 6.458436 4.491683 4.493320 2.328601 3.847706 40 H 6.948988 2.570443 2.608374 5.836207 5.085341 41 H 8.352834 5.191097 2.597624 4.752809 5.391984 42 H 5.822930 3.152830 5.825071 4.845593 2.128034 43 H 2.452448 6.815655 11.105683 6.150798 6.683390 44 H 8.043871 6.190806 6.756465 4.633740 3.130106 45 H 4.439307 8.714748 12.667094 7.041134 8.081540 46 H 4.898183 7.387375 10.111347 3.882176 5.891521 47 H 6.780268 10.858741 14.518101 8.493264 9.731300 48 H 7.108244 9.845509 12.366817 6.148300 8.026198 6 7 8 9 10 6 N 0.000000 7 N 5.130251 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612548 10.697878 12.767854 0.000000 10 C 3.203377 2.980928 4.424078 10.334262 0.000000 11 C 2.491426 4.471349 5.864654 10.046161 1.558375 12 C 3.551065 2.430197 3.603350 10.353212 1.548997 13 C 4.652164 3.361873 4.203306 11.780223 1.536037 14 C 3.034523 5.407031 6.926106 10.127919 2.553816 15 C 1.297424 4.929540 6.487617 8.869557 2.546984 16 C 5.509463 4.205404 4.389571 12.885792 2.574307 17 C 5.475734 3.644356 4.509958 12.167558 2.548410 18 C 1.379284 6.027033 7.802492 6.864833 4.411182 19 C 6.842339 5.099608 4.859993 14.184178 3.864219 20 C 6.815248 4.634757 4.967929 13.523792 3.842657 21 C 6.049060 2.199934 1.323606 12.300762 3.533924 22 C 2.314160 6.502296 7.984984 7.766153 4.791661 23 C 7.380632 5.253421 5.111354 14.449627 4.328432 24 C 2.458210 6.738647 8.669543 5.389340 5.515952 25 C 6.440655 1.321884 1.355363 11.802663 4.085032 26 C 3.736021 7.974235 9.821081 4.831787 6.818793 27 C 2.841324 6.461743 8.566156 4.832345 5.546829 28 C 4.873828 8.820927 10.747500 3.509326 7.912041 29 C 4.223921 7.475484 9.609614 3.509791 6.841000 30 C 5.069628 8.599487 10.651966 2.595179 7.922523 31 C 6.470770 9.730458 11.798575 1.159993 9.244005 32 H 3.327948 4.961070 5.978743 10.940128 2.140770 33 H 2.963642 2.720371 4.198927 9.367993 2.164684 34 H 3.990786 3.305019 3.917092 10.997445 2.197733 35 H 2.808365 5.334550 7.110484 9.347134 2.829929 36 H 4.068580 5.512329 6.830489 11.091608 2.771294 37 H 3.275031 6.411620 7.883658 10.194445 3.500352 38 H 3.769352 1.992634 4.082498 9.652565 1.934927 39 H 5.246920 3.540009 4.826461 11.463820 2.713404 40 H 7.577860 5.922430 5.387641 15.027208 4.725769 41 H 7.554728 5.218251 5.569401 13.929792 4.711392 42 H 6.374988 3.227742 2.152822 12.896807 3.924974 43 H 3.356717 7.350413 8.732374 7.730773 5.807817 44 H 7.161885 2.101101 2.150388 12.001335 4.923961 45 H 4.091004 8.430856 10.131140 5.633760 7.126027 46 H 2.472409 5.646662 7.817540 5.650009 4.744161 47 H 5.836494 9.801965 11.669093 3.492051 8.899932 48 H 4.856340 7.559983 9.748358 3.492512 7.153987 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166986 3.088381 1.393891 3.838015 4.492074 17 C 3.567042 3.638492 1.394848 3.628273 4.912625 18 C 3.672783 4.411544 5.890141 4.293267 2.217670 19 C 4.447798 4.387816 2.448942 4.861074 5.831812 20 C 4.744614 4.798033 2.438513 4.689409 6.168574 21 C 4.829767 2.528396 3.456403 6.032857 5.414018 22 C 3.915461 4.551055 6.181978 4.770538 2.436318 23 C 5.075501 5.073331 2.792495 5.193699 6.529359 24 C 4.941009 5.523363 7.021047 5.352718 3.585949 25 C 5.612398 3.475149 4.082751 6.531271 6.171748 26 C 6.160046 6.702878 8.326524 6.588478 4.722504 27 C 5.225864 5.710036 7.008847 5.442168 4.126440 28 C 7.353917 7.816498 9.424262 7.674043 5.972482 29 C 6.587248 6.980394 8.277323 6.710047 5.511135 30 C 7.538295 7.938118 9.403695 7.727692 6.302803 31 C 8.919002 9.261742 10.705425 9.041695 7.719909 32 H 1.093370 2.820464 2.635080 2.149385 2.110277 33 H 2.842350 1.091645 3.462447 4.184149 2.624526 34 H 2.746417 1.088995 2.863245 4.224678 3.072348 35 H 2.167545 4.191450 3.541563 1.090542 2.755584 36 H 2.171109 4.245532 2.704405 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726293 38 H 3.224471 2.424239 2.713671 3.780689 3.754837 39 H 3.754624 3.880246 2.130405 3.633755 4.938845 40 H 5.160708 5.067990 3.424296 5.641649 6.474513 41 H 5.625670 5.706039 3.422494 5.392158 7.024245 42 H 4.987949 2.864165 3.752790 6.272082 5.569091 43 H 4.950316 5.421670 7.181543 5.813789 3.495957 44 H 6.467533 4.458258 4.880731 7.254572 7.021150 45 H 6.338561 6.920612 8.607333 6.861661 4.845966 46 H 4.582872 5.062839 6.147747 4.727711 3.726420 47 H 8.289244 8.742241 10.415548 8.629909 6.866062 48 H 7.054414 7.379896 8.513111 7.064614 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630549 6.796693 0.000000 19 C 1.383865 2.783043 7.992292 0.000000 20 C 2.756214 1.390717 8.135556 2.424631 0.000000 21 C 3.512213 4.146612 6.838984 4.231656 4.779704 22 C 6.655548 7.280625 1.367524 8.010968 8.550802 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900532 7.769760 1.475712 9.254051 9.142602 25 C 4.684400 4.172372 7.311599 5.295869 4.835228 26 C 9.124104 9.134295 2.510020 10.489379 10.501542 27 C 8.073695 7.529175 2.484021 9.380164 8.907301 28 C 10.313383 10.123047 3.780481 11.671351 11.503158 29 C 9.392476 8.694706 3.763646 10.680725 10.061179 30 C 10.434961 9.928155 4.269690 11.759682 11.305390 31 C 11.782691 11.147530 5.704853 13.092396 12.514301 32 H 2.751630 3.851084 4.310076 3.981721 4.821308 33 H 4.138233 4.472328 3.619660 5.461277 5.724295 34 H 2.923683 4.160108 4.698732 4.202654 5.157693 35 H 4.564430 3.834093 4.110040 5.586313 4.990231 36 H 3.375771 3.006450 5.356515 4.162734 3.855262 37 H 4.557372 4.631747 4.321675 5.525826 5.585497 38 H 3.997463 2.872394 4.913049 5.045465 4.186748 39 H 3.350796 1.082977 6.587352 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902024 3.399864 1.083115 42 H 3.413444 4.633240 7.090498 4.059981 5.146722 43 H 7.572834 8.317694 2.212357 8.917992 9.575034 44 H 5.568874 4.711409 8.037527 6.063876 5.265463 45 H 9.262028 9.535376 2.740326 10.627913 10.875467 46 H 7.296735 6.558368 2.673252 8.561042 7.928138 47 H 11.252748 11.158055 4.654798 12.618371 12.535883 48 H 9.717804 8.765420 4.630817 10.952205 10.099580 21 22 23 24 25 21 C 0.000000 22 C 6.887805 0.000000 23 C 4.793437 8.844270 0.000000 24 C 7.842908 2.537896 9.783394 0.000000 25 C 2.091282 7.716036 5.337635 8.015656 0.000000 26 C 8.968589 3.031574 11.090634 1.400531 9.218899 27 C 7.911774 3.763485 9.721577 1.400280 7.722708 28 C 9.999025 4.411666 12.189173 2.421699 10.037881 29 C 9.059543 4.946477 10.951921 2.422017 8.677936 30 C 10.040944 5.207936 12.127677 2.794162 9.793534 31 C 11.272930 6.619143 13.399370 4.229348 10.874102 32 H 4.832732 4.221108 4.846575 5.693977 5.970470 33 H 3.238957 3.841545 6.110554 4.617359 3.884532 34 H 2.644532 4.519193 5.146450 5.957277 4.136237 35 H 6.343423 4.880601 5.735332 4.918556 6.513553 36 H 6.019904 5.791776 4.337558 6.413329 6.495721 37 H 6.910566 4.657027 5.955677 5.393452 7.551920 38 H 3.704681 5.656233 5.087380 5.588677 3.184518 39 H 4.595936 7.261570 3.369160 7.389742 4.182967 40 H 4.722155 8.516186 2.161388 9.973690 6.026426 41 H 5.584143 9.420608 2.144251 9.811954 5.309054 42 H 1.080325 6.935553 4.875539 8.213542 3.150641 43 H 7.626819 1.079885 9.814519 2.942677 8.520615 44 H 3.135540 8.553128 5.900956 8.605726 1.080410 45 H 9.184285 2.744572 11.344296 2.162199 9.659366 46 H 7.221983 4.025505 8.807292 2.146579 6.913767 47 H 10.899172 5.074822 13.184697 3.404353 11.000431 48 H 9.326909 5.884770 11.093170 3.404988 8.707360 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391042 33 H 5.757495 4.828233 6.832125 6.066821 6.965434 34 H 7.023443 6.362523 8.230703 7.672606 8.517350 35 H 6.212363 4.762261 7.163726 5.942828 7.048787 36 H 7.669811 6.423038 8.738873 7.661717 8.736516 37 H 6.492505 5.654661 7.606950 6.901290 7.786409 38 H 6.948159 5.177785 7.789821 6.254124 7.489404 39 H 8.782781 6.971147 9.663780 8.044012 9.336544 40 H 11.151005 10.207371 12.381709 11.535189 12.558736 41 H 11.193698 9.449219 12.122556 10.524475 11.819383 42 H 9.270889 8.448419 10.383515 9.653803 10.558131 43 H 2.929471 4.299333 4.257899 5.300033 5.282887 44 H 9.812722 8.162237 10.524422 8.998359 10.153203 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279816 3.311399 0.000000 34 H 9.881651 2.593494 1.778245 0.000000 35 H 8.298134 3.058454 4.283802 4.731121 0.000000 36 H 10.024216 2.492587 4.743926 4.530573 1.775881 37 H 9.105308 2.474357 4.898116 4.856639 1.774419 38 H 8.656411 4.034876 2.572684 3.479114 3.481538 39 H 10.486949 4.307000 4.508516 4.617249 3.520163 40 H 13.918162 4.511767 6.141404 4.678055 6.461828 41 H 12.964735 5.797308 6.571439 6.157504 5.546188 42 H 11.838357 4.756452 3.632051 2.540603 6.742315 43 H 6.622802 5.156437 4.671901 5.293437 5.938704 44 H 11.138597 6.907511 4.774802 5.187903 7.120416 45 H 4.583631 6.828214 6.012151 7.076326 6.644628 46 H 4.597356 5.589824 4.283246 5.827554 3.960700 47 H 2.675805 8.947587 7.746686 9.088718 8.163800 48 H 2.675812 8.059966 6.517583 8.175669 6.188141 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815712 0.000000 39 H 3.152547 4.691470 2.393580 0.000000 40 H 4.970548 6.179392 6.022936 4.948347 0.000000 41 H 4.520238 6.286869 4.733695 2.493945 4.298062 42 H 6.245969 7.042934 4.522056 5.254045 4.318853 43 H 6.830357 5.623641 6.644717 8.319399 9.355935 44 H 7.183444 8.308059 3.708364 4.557565 6.825355 45 H 7.949715 6.655161 7.500101 9.294501 11.201774 46 H 5.631564 5.100232 4.219221 5.944289 9.440553 47 H 9.706797 8.492903 8.836084 10.724618 13.291470 48 H 7.932139 7.349010 6.309524 8.009274 11.863952 41 42 43 44 45 41 H 0.000000 42 H 6.041881 0.000000 43 H 10.463811 7.606602 0.000000 44 H 5.539647 4.166564 9.360691 0.000000 45 H 11.637215 9.364685 2.295276 10.334917 0.000000 46 H 8.426087 7.827881 4.765965 7.323219 4.294920 47 H 13.175575 11.237060 4.714674 11.497227 2.454835 48 H 10.460039 10.014742 6.315963 8.904573 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627181 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294821230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873652614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000003 0.000001 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 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3350 2936. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000516 -0.000003516 -0.000002334 2 9 0.000000359 -0.000002276 -0.000000371 3 9 -0.000000405 0.000001986 0.000000423 4 8 -0.000000300 0.000001640 0.000000540 5 7 0.000000267 -0.000000687 0.000003415 6 7 -0.000000047 -0.000000325 -0.000001530 7 7 0.000000085 0.000000615 0.000004136 8 7 0.000000294 -0.000000756 0.000005610 9 7 -0.000000361 0.000001858 -0.000000580 10 6 -0.000000030 0.000000134 0.000000234 11 6 0.000000055 -0.000000396 -0.000001771 12 6 0.000000195 -0.000001349 0.000001387 13 6 -0.000000192 0.000000646 0.000000226 14 6 -0.000000276 0.000001114 -0.000003096 15 6 0.000000257 -0.000001245 -0.000001825 16 6 0.000000201 -0.000000532 -0.000000045 17 6 -0.000000415 0.000002418 0.000000596 18 6 0.000000218 -0.000001535 -0.000001780 19 6 -0.000000068 -0.000000181 -0.000000063 20 6 -0.000000499 0.000002871 0.000000656 21 6 0.000000364 -0.000001813 0.000004110 22 6 0.000000547 -0.000003223 -0.000002124 23 6 -0.000000133 0.000001573 0.000000506 24 6 0.000000098 -0.000000797 -0.000001549 25 6 -0.000000065 0.000000525 0.000005609 26 6 0.000000337 -0.000001728 -0.000002056 27 6 -0.000000185 0.000000958 -0.000000882 28 6 0.000000096 -0.000001031 -0.000001828 29 6 -0.000000197 0.000001537 -0.000000464 30 6 -0.000000088 0.000000614 -0.000001095 31 6 -0.000000346 0.000001376 -0.000000681 32 1 0.000000196 -0.000001360 -0.000002188 33 1 0.000000283 -0.000001470 0.000001540 34 1 0.000000507 -0.000002520 0.000001133 35 1 -0.000000456 0.000002180 -0.000002708 36 1 -0.000000383 0.000001727 -0.000003036 37 1 -0.000000196 0.000000704 -0.000004447 38 1 -0.000000216 0.000001816 0.000001947 39 1 -0.000000570 0.000003387 0.000000792 40 1 0.000000223 -0.000001179 -0.000000173 41 1 -0.000000722 0.000004218 0.000000939 42 1 0.000000542 -0.000002793 0.000003796 43 1 0.000000728 -0.000004381 -0.000002329 44 1 -0.000000167 0.000001607 0.000006563 45 1 0.000000480 -0.000003080 -0.000002585 46 1 -0.000000283 0.000001621 -0.000000465 47 1 0.000000266 -0.000001839 -0.000002134 48 1 -0.000000515 0.000002890 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000041 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 138 139 157 DE= -3.91D-11 DEPred=-4.36D-11 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00296 0.00371 0.00431 0.00624 0.00680 Eigenvalues --- 0.00992 0.01111 0.01203 0.01556 0.01766 Eigenvalues --- 0.01865 0.01968 0.02004 0.02102 0.02114 Eigenvalues --- 0.02151 0.02166 0.02193 0.02202 0.02214 Eigenvalues --- 0.02224 0.02245 0.02256 0.02273 0.02283 Eigenvalues --- 0.02291 0.02323 0.02361 0.02459 0.02465 Eigenvalues --- 0.02569 0.02737 0.03978 0.04358 0.04739 Eigenvalues --- 0.04975 0.05329 0.05545 0.05609 0.05684 Eigenvalues --- 0.05830 0.06639 0.06855 0.07022 0.07258 Eigenvalues --- 0.08239 0.08470 0.08750 0.09345 0.12536 Eigenvalues --- 0.14526 0.15222 0.15755 0.15939 0.15962 Eigenvalues --- 0.15999 0.16000 0.16008 0.16014 0.16017 Eigenvalues --- 0.16049 0.16097 0.16233 0.16547 0.17497 Eigenvalues --- 0.19264 0.19998 0.21835 0.22041 0.22582 Eigenvalues --- 0.22904 0.23203 0.23485 0.23950 0.24291 Eigenvalues --- 0.24661 0.24848 0.25009 0.25269 0.25537 Eigenvalues --- 0.25895 0.26506 0.26633 0.27487 0.28878 Eigenvalues --- 0.29473 0.29723 0.30584 0.31870 0.32283 Eigenvalues --- 0.33045 0.34061 0.34414 0.34515 0.34579 Eigenvalues --- 0.34660 0.34720 0.35087 0.35154 0.35430 Eigenvalues --- 0.35491 0.35546 0.35616 0.35654 0.35726 Eigenvalues --- 0.35825 0.36047 0.36128 0.36415 0.37132 Eigenvalues --- 0.39369 0.40600 0.42322 0.42603 0.43144 Eigenvalues --- 0.43731 0.44103 0.45493 0.46156 0.46596 Eigenvalues --- 0.46848 0.47148 0.47626 0.47770 0.47891 Eigenvalues --- 0.48693 0.50252 0.50354 0.51975 0.52549 Eigenvalues --- 0.53387 0.55129 0.56234 0.59295 0.61334 Eigenvalues --- 0.65024 0.74226 1.30068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.22944843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95596105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 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0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.522763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701337 2.596190 2 9 0 -3.549686 -0.999804 1.766534 3 9 0 -6.991867 -0.956852 -1.398964 4 8 0 -0.814833 0.236473 -1.265653 5 7 0 -2.119176 2.019123 0.700676 6 7 0 1.555769 -1.052696 0.249863 7 7 0 -1.848919 2.725759 -0.421594 8 7 0 -3.658750 3.572148 0.623503 9 7 0 8.633140 0.990346 -1.670468 10 6 0 -1.514148 -0.222375 -0.134591 11 6 0 -0.878718 -1.580864 0.288814 12 6 0 -1.367175 0.817511 1.004017 13 6 0 -2.998762 -0.433026 -0.467691 14 6 0 -0.818950 -2.561863 -0.886568 15 6 0 0.489497 -1.408412 0.897813 16 6 0 -3.943044 -0.806080 0.487346 17 6 0 -3.470916 -0.247501 -1.767019 18 6 0 2.659021 -0.984279 1.074836 19 6 0 -5.286140 -0.988390 0.208172 20 6 0 -4.810075 -0.419800 -2.100271 21 6 0 -3.203772 2.529757 1.300517 22 6 0 2.417581 -1.300395 2.383232 23 6 0 -5.695401 -0.787341 -1.100641 24 6 0 3.954070 -0.573988 0.498436 25 6 0 -2.799253 3.644585 -0.421976 26 6 0 5.152258 -0.726573 1.207345 27 6 0 3.990499 -0.017022 -0.785793 28 6 0 6.357685 -0.323867 0.655585 29 6 0 5.190530 0.387186 -1.349123 30 6 0 6.379743 0.236136 -0.627242 31 6 0 7.625939 0.652962 -1.204310 32 1 0 -1.530210 -1.997649 1.061669 33 1 0 -0.313022 1.081596 1.107509 34 1 0 -1.735193 0.429373 1.952607 35 1 0 -0.160321 -2.178873 -1.666829 36 1 0 -1.815103 -2.714648 -1.308506 37 1 0 -0.436398 -3.527081 -0.546705 38 1 0 -1.012705 1.183281 -1.366107 39 1 0 -2.758109 0.033309 -2.532453 40 1 0 -5.983043 -1.274841 0.985313 41 1 0 -5.163981 -0.273346 -3.113404 42 1 0 -3.613124 2.120640 2.212743 43 1 0 3.102496 -1.307221 3.218095 44 1 0 -2.866880 4.390555 -1.200592 45 1 0 5.152772 -1.174203 2.194892 46 1 0 3.064213 0.097115 -1.336115 47 1 0 7.280693 -0.446798 1.210491 48 1 0 5.210187 0.820086 -2.342808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073733 3.506613 6.083422 2.957297 0.000000 6 N 2.560114 5.326234 8.705739 3.094916 4.810877 7 N 5.960642 4.643311 6.400530 2.824591 1.353463 8 N 7.159230 4.713932 5.975942 4.773206 2.188179 9 N 9.348039 12.813857 15.748211 9.486643 11.058618 10 C 3.851065 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107307 6.372485 2.392313 3.829918 12 C 3.663061 2.940650 6.368661 2.407092 1.449619 13 C 5.014796 2.369919 4.133588 2.419612 2.855133 14 C 3.920872 4.115325 6.398711 2.823899 5.019498 15 C 1.745048 4.151703 7.838998 3.014549 4.311848 16 C 5.234237 1.352251 3.588345 3.734384 3.369537 17 C 6.251302 3.613608 3.610504 2.745974 3.613073 18 C 2.534346 6.247138 9.962935 4.363002 5.656111 19 C 6.542567 2.333216 2.343797 4.864672 4.395151 20 C 7.400016 4.108183 2.353820 4.133914 4.586348 21 C 5.942863 3.576958 5.813201 4.189441 1.340487 22 C 1.715562 6.006575 10.146957 5.111245 5.867909 23 C 7.497680 3.587468 1.341101 4.989526 4.889823 24 C 3.981617 7.622056 11.115765 5.148912 6.606773 25 C 7.097826 5.188745 6.301249 4.032982 2.089253 26 C 4.705642 8.724172 12.422787 6.530647 7.789051 27 C 4.968936 8.020887 11.039548 4.835881 6.609358 28 C 6.079628 9.992353 13.521553 7.446486 8.794818 29 C 6.287199 9.382028 12.256416 6.007834 7.765096 30 C 6.759446 10.288405 13.446885 7.222845 8.784876 31 C 8.190483 11.681274 14.707469 8.451264 10.023106 32 H 2.775281 2.360257 6.080104 3.304466 4.075740 33 H 3.334530 3.904169 7.419208 2.568647 2.075250 34 H 3.346040 2.317230 6.386491 3.352831 2.059631 35 H 4.387963 4.966486 6.945150 2.534408 5.202439 36 H 4.787586 3.924964 5.467807 3.116326 5.151491 37 H 3.827546 4.629338 7.092714 3.850252 5.928582 38 H 5.212924 4.584274 6.350718 0.972466 2.488875 39 H 6.458440 4.491683 4.493320 2.328600 3.847703 40 H 6.948980 2.570443 2.608375 5.836207 5.085340 41 H 8.352834 5.191097 2.597624 4.752808 5.391981 42 H 5.822934 3.152823 5.825057 4.845592 2.128035 43 H 2.452448 6.815648 11.105681 6.150809 6.683399 44 H 8.043881 6.190802 6.756451 4.633738 3.130107 45 H 4.439306 8.714739 12.667094 7.041142 8.081537 46 H 4.898185 7.387377 10.111357 3.882188 5.891533 47 H 6.780267 10.858734 14.518105 8.493273 9.731301 48 H 7.108246 9.845510 12.366829 6.148311 8.026210 6 7 8 9 10 6 N 0.000000 7 N 5.130252 0.000000 8 N 6.979971 2.254792 0.000000 9 N 7.612547 10.697893 12.767872 0.000000 10 C 3.203378 2.980929 4.424073 10.334266 0.000000 11 C 2.491426 4.471349 5.864650 10.046161 1.558375 12 C 3.551060 2.430197 3.603350 10.353214 1.548997 13 C 4.652165 3.361872 4.203296 11.780230 1.536037 14 C 3.034526 5.407030 6.926100 10.127917 2.553815 15 C 1.297424 4.929543 6.487616 8.869556 2.546985 16 C 5.509461 4.205403 4.389560 12.885795 2.574306 17 C 5.475739 3.644353 4.509943 12.167570 2.548410 18 C 1.379284 6.027039 7.802496 6.864833 4.411184 19 C 6.842339 5.099607 4.859979 14.184183 3.864219 20 C 6.815252 4.634754 4.967911 13.523805 3.842657 21 C 6.049056 2.199935 1.323606 12.300774 3.533921 22 C 2.314160 6.502306 7.984993 7.766154 4.791664 23 C 7.380634 5.253418 5.111337 14.449636 4.328432 24 C 2.458210 6.738654 8.669550 5.389340 5.515954 25 C 6.440655 1.321884 1.355362 11.802684 4.085030 26 C 3.736022 7.974240 9.821085 4.831787 6.818795 27 C 2.841323 6.461756 8.566169 4.832345 5.546834 28 C 4.873828 8.820935 10.747508 3.509327 7.912044 29 C 4.223921 7.475499 9.609630 3.509790 6.841006 30 C 5.069628 8.599499 10.651979 2.595179 7.922528 31 C 6.470770 9.730471 11.798591 1.159993 9.244009 32 H 3.327947 4.961071 5.978738 10.940127 2.140770 33 H 2.963637 2.720369 4.198929 9.367994 2.164684 34 H 3.990777 3.305019 3.917093 10.997441 2.197733 35 H 2.808371 5.334547 7.110475 9.347134 2.829927 36 H 4.068584 5.512330 6.830482 11.091608 2.771295 37 H 3.275031 6.411620 7.883653 10.194435 3.500352 38 H 3.769352 1.992635 4.082496 9.652575 1.934928 39 H 5.246926 3.540006 4.826447 11.463834 2.713404 40 H 7.577857 5.922429 5.387629 15.027210 4.725769 41 H 7.554734 5.218248 5.569382 13.929808 4.711392 42 H 6.374984 3.227743 2.152822 12.896817 3.924971 43 H 3.356716 7.350427 8.732387 7.730775 5.807821 44 H 7.161887 2.101101 2.150388 12.001361 4.923958 45 H 4.091006 8.430858 10.131141 5.633760 7.126028 46 H 2.472407 5.646679 7.817556 5.650009 4.744167 47 H 5.836494 9.801971 11.669099 3.492051 8.899934 48 H 4.856339 7.560002 9.748378 3.492512 7.153994 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900559 3.870908 2.495295 0.000000 16 C 3.166985 3.088381 1.393891 3.838016 4.492071 17 C 3.567043 3.638491 1.394848 3.628276 4.912627 18 C 3.672784 4.411543 5.890143 4.293269 2.217670 19 C 4.447797 4.387817 2.448942 4.861076 5.831810 20 C 4.744614 4.798032 2.438513 4.689412 6.168575 21 C 4.829764 2.528396 3.456395 6.032852 5.414017 22 C 3.915461 4.551058 6.181979 4.770537 2.436318 23 C 5.075500 5.073331 2.792495 5.193701 6.529358 24 C 4.941010 5.523361 7.021050 5.352719 3.585949 25 C 5.612396 3.475148 4.082744 6.531266 6.171750 26 C 6.160047 6.702875 8.326527 6.588481 4.722505 27 C 5.225864 5.710038 7.008853 5.442166 4.126440 28 C 7.353917 7.816496 9.424266 7.674045 5.972483 29 C 6.587248 6.980397 8.277330 6.710045 5.511135 30 C 7.538296 7.938119 9.403701 7.727692 6.302803 31 C 8.919002 9.261743 10.705432 9.041693 7.719909 32 H 1.093370 2.820467 2.635078 2.149384 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624528 34 H 2.746418 1.088995 2.863247 4.224679 3.072343 35 H 2.167545 4.191448 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092564 3.447503 37 H 2.163678 4.706014 4.018101 1.092474 2.726292 38 H 3.224471 2.424237 2.713673 3.780688 3.754839 39 H 3.754625 3.880244 2.130405 3.633757 4.938849 40 H 5.160706 5.067990 3.424296 5.641650 6.474509 41 H 5.625671 5.706038 3.422494 5.392161 7.024247 42 H 4.987946 2.864167 3.752782 6.272078 5.569089 43 H 4.950316 5.421677 7.181545 5.813787 3.495957 44 H 6.467531 4.458257 4.880724 7.254567 7.021152 45 H 6.338562 6.920607 8.607334 6.861666 4.845967 46 H 4.582872 5.062844 6.147755 4.727707 3.726421 47 H 8.289245 8.742238 10.415550 8.629911 6.866062 48 H 7.054414 7.379901 8.513120 7.064609 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796698 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146601 6.838986 4.231646 4.779692 22 C 6.655545 7.280629 1.367524 8.010964 8.550804 23 C 2.364912 2.384077 8.635268 1.385967 1.384972 24 C 7.900531 7.769767 1.475712 9.254051 9.142609 25 C 4.684394 4.172361 7.311606 5.295861 4.835215 26 C 9.124101 9.134302 2.510020 10.489378 10.501548 27 C 8.073698 7.529186 2.484021 9.380168 8.907311 28 C 10.313382 10.123055 3.780481 11.671351 11.503166 29 C 9.392480 8.694718 3.763646 10.680730 10.061191 30 C 10.434962 9.928165 4.269690 11.759685 11.305401 31 C 11.782694 11.147541 5.704853 13.092400 12.514313 32 H 2.751627 3.851082 4.310075 3.981717 4.821305 33 H 4.138234 4.472326 3.619661 5.461277 5.724293 34 H 2.923686 4.160109 4.698725 4.202657 5.157695 35 H 4.564430 3.834094 4.110045 5.586314 4.990233 36 H 3.375773 3.006454 5.356517 4.162737 3.855266 37 H 4.557375 4.631750 4.321673 5.525829 5.585501 38 H 3.997465 2.872397 4.913053 5.045468 4.186751 39 H 3.350795 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413434 4.633229 7.090498 4.059970 5.146709 43 H 7.572831 8.317698 2.212357 8.917988 9.575036 44 H 5.568867 4.711397 8.037536 6.063867 5.265449 45 H 9.262024 9.535381 2.740327 10.627909 10.875471 46 H 7.296741 6.558380 2.673253 8.561048 7.928150 47 H 11.252746 11.158063 4.654797 12.618370 12.535890 48 H 9.717809 8.765433 4.630817 10.952213 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793424 8.844268 0.000000 24 C 7.842912 2.537896 9.783397 0.000000 25 C 2.091282 7.716047 5.337624 8.015665 0.000000 26 C 8.968590 3.031573 11.090636 1.400532 9.218906 27 C 7.911783 3.763487 9.721584 1.400280 7.722724 28 C 9.999029 4.411665 12.189177 2.421699 10.037892 29 C 9.059554 4.946478 10.951930 2.422017 8.677954 30 C 10.040952 5.207937 12.127684 2.794163 9.793550 31 C 11.272940 6.619143 13.399379 4.229348 10.874121 32 H 4.832729 4.221107 4.846571 5.693976 5.970468 33 H 3.238960 3.841554 6.110553 4.617358 3.884531 34 H 2.644533 4.519189 5.146452 5.957269 4.136237 35 H 6.343417 4.880604 5.735333 4.918561 6.513546 36 H 6.019899 5.791774 4.337561 6.413331 6.495716 37 H 6.910563 4.657022 5.955681 5.393448 7.551916 38 H 3.704680 5.656240 5.087383 5.588682 3.184518 39 H 4.595926 7.261576 3.369160 7.389752 4.182956 40 H 4.722146 8.516179 2.161388 9.973688 6.026419 41 H 5.584130 9.420611 2.144251 9.811963 5.309040 42 H 1.080325 6.935557 4.875525 8.213543 3.150642 43 H 7.626829 1.079885 9.814517 2.942677 8.520630 44 H 3.135540 8.553141 5.900944 8.605738 1.080410 45 H 9.184283 2.744570 11.344296 2.162199 9.659369 46 H 7.221996 4.025507 8.807302 2.146580 6.913786 47 H 10.899174 5.074821 13.184700 3.404353 11.000440 48 H 9.326924 5.884771 11.093181 3.404988 8.707383 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803840 6.149328 8.073744 7.527796 8.391041 33 H 5.757493 4.828235 6.832123 6.066823 6.965434 34 H 7.023433 6.362520 8.230694 7.672604 8.517344 35 H 6.212370 4.762262 7.163733 5.942828 7.048790 36 H 7.669815 6.423039 8.738876 7.661718 8.736517 37 H 6.492504 5.654653 7.606948 6.901281 7.786402 38 H 6.948163 5.177794 7.789826 6.254134 7.489412 39 H 8.782791 6.971159 9.663792 8.044027 9.336557 40 H 11.151000 10.207373 12.381706 11.535192 12.558736 41 H 11.193707 9.449232 12.122567 10.524491 11.819397 42 H 9.270888 8.448426 10.383516 9.653812 10.558137 43 H 2.929469 4.299335 4.257899 5.300036 5.282889 44 H 9.812732 8.162257 10.524436 8.998382 10.153224 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279816 3.311404 0.000000 34 H 9.881646 2.593497 1.778245 0.000000 35 H 8.298136 3.058454 4.283798 4.731119 0.000000 36 H 10.024217 2.492585 4.743927 4.530575 1.775881 37 H 9.105300 2.474359 4.898117 4.856641 1.774419 38 H 8.656420 4.034876 2.572678 3.479113 3.481533 39 H 10.486963 4.306999 4.508512 4.617249 3.520164 40 H 13.918163 4.511762 6.141405 4.678058 6.461828 41 H 12.964751 5.797305 6.571437 6.157505 5.546190 42 H 11.838365 4.756449 3.632056 2.540606 6.742310 43 H 6.622804 5.156436 4.671914 5.293435 5.938706 44 H 11.138620 6.907508 4.774801 5.187903 7.120409 45 H 4.583631 6.828214 6.012149 7.076314 6.644637 46 H 4.597356 5.589824 4.283249 5.827555 3.960696 47 H 2.675805 8.947586 7.746683 9.088708 8.163807 48 H 2.675811 8.059966 6.517585 8.175669 6.188139 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815710 0.000000 39 H 3.152550 4.691473 2.393582 0.000000 40 H 4.970551 6.179396 6.022939 4.948347 0.000000 41 H 4.520243 6.286874 4.733699 2.493945 4.298062 42 H 6.245965 7.042932 4.522056 5.254036 4.318841 43 H 6.830355 5.623634 6.644726 8.319406 9.355927 44 H 7.183438 8.308055 3.708364 4.557552 6.825347 45 H 7.949719 6.655164 7.500103 9.294509 11.201766 46 H 5.631563 5.100220 4.219233 5.944302 9.440558 47 H 9.706801 8.492901 8.836089 10.724629 13.291465 48 H 7.932138 7.348998 6.309536 8.009290 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041868 0.000000 43 H 10.463815 7.606610 0.000000 44 H 5.539630 4.166564 9.360709 0.000000 45 H 11.637222 9.364680 2.295271 10.334924 0.000000 46 H 8.426101 7.827892 4.765969 7.323241 4.294920 47 H 13.175586 11.237059 4.714672 11.497240 2.454834 48 H 10.460056 10.014755 6.315967 8.904601 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294384710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873215901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000575 -0.000003471 -0.000002270 2 9 0.000000383 -0.000002248 -0.000000407 3 9 -0.000000248 0.000001996 0.000000491 4 8 -0.000000204 0.000001622 0.000000701 5 7 0.000000376 -0.000000892 0.000003142 6 7 0.000000163 -0.000000496 -0.000001731 7 7 0.000000003 0.000000480 0.000004064 8 7 0.000000151 -0.000000628 0.000005790 9 7 -0.000000324 0.000001981 -0.000000547 10 6 -0.000000017 0.000000205 0.000000093 11 6 0.000000005 -0.000000365 -0.000001733 12 6 0.000000247 -0.000001351 0.000001551 13 6 -0.000000071 0.000000721 0.000000164 14 6 -0.000000227 0.000001140 -0.000003071 15 6 0.000000112 -0.000001224 -0.000001821 16 6 -0.000000048 -0.000000627 0.000000053 17 6 -0.000000408 0.000002389 0.000000602 18 6 0.000000171 -0.000001571 -0.000001855 19 6 0.000000169 -0.000000161 0.000000163 20 6 -0.000000490 0.000002860 0.000000693 21 6 0.000000245 -0.000001595 0.000004112 22 6 0.000000483 -0.000003189 -0.000002133 23 6 -0.000000406 0.000001600 0.000000202 24 6 0.000000127 -0.000000796 -0.000001529 25 6 0.000000029 0.000000488 0.000005701 26 6 0.000000228 -0.000001840 -0.000001975 27 6 -0.000000183 0.000000911 -0.000000816 28 6 0.000000187 -0.000001181 -0.000001616 29 6 -0.000000434 0.000001662 -0.000000664 30 6 -0.000000155 0.000000635 -0.000001042 31 6 -0.000000145 0.000001310 -0.000000856 32 1 0.000000179 -0.000001324 -0.000002169 33 1 0.000000297 -0.000001521 0.000001601 34 1 0.000000490 -0.000002561 0.000001095 35 1 -0.000000423 0.000002168 -0.000002739 36 1 -0.000000348 0.000001754 -0.000003025 37 1 -0.000000225 0.000000711 -0.000004412 38 1 -0.000000322 0.000001807 0.000001913 39 1 -0.000000588 0.000003372 0.000000796 40 1 0.000000169 -0.000001165 -0.000000202 41 1 -0.000000712 0.000004199 0.000000945 42 1 0.000000632 -0.000002830 0.000003718 43 1 0.000000690 -0.000004325 -0.000002305 44 1 -0.000000117 0.000001635 0.000006570 45 1 0.000000482 -0.000003051 -0.000002662 46 1 -0.000000288 0.000001669 -0.000000437 47 1 0.000000291 -0.000001838 -0.000002149 48 1 -0.000000503 0.000002934 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000049 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 100 138 139 158 DE= 9.55D-12 DEPred=-6.52D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00295 0.00383 0.00411 0.00584 0.00676 Eigenvalues --- 0.00981 0.00990 0.01203 0.01524 0.01698 Eigenvalues --- 0.01848 0.01967 0.02000 0.02101 0.02109 Eigenvalues --- 0.02151 0.02165 0.02191 0.02202 0.02213 Eigenvalues --- 0.02224 0.02244 0.02255 0.02268 0.02281 Eigenvalues --- 0.02290 0.02299 0.02326 0.02377 0.02471 Eigenvalues --- 0.02565 0.02736 0.03706 0.03979 0.04738 Eigenvalues --- 0.04969 0.05341 0.05541 0.05610 0.05682 Eigenvalues --- 0.05813 0.06372 0.06809 0.06925 0.07152 Eigenvalues --- 0.08145 0.08324 0.08552 0.09345 0.12435 Eigenvalues --- 0.14531 0.15230 0.15628 0.15918 0.15962 Eigenvalues --- 0.15999 0.16000 0.16007 0.16013 0.16017 Eigenvalues --- 0.16048 0.16095 0.16231 0.16552 0.17239 Eigenvalues --- 0.18251 0.19617 0.21848 0.21996 0.22552 Eigenvalues --- 0.22894 0.23207 0.23464 0.23945 0.24294 Eigenvalues --- 0.24658 0.24842 0.25003 0.25127 0.25283 Eigenvalues --- 0.25895 0.26350 0.26568 0.27503 0.28200 Eigenvalues --- 0.29030 0.29674 0.30104 0.31869 0.32291 Eigenvalues --- 0.32738 0.33701 0.34464 0.34515 0.34571 Eigenvalues --- 0.34651 0.34735 0.35093 0.35114 0.35403 Eigenvalues --- 0.35491 0.35545 0.35619 0.35652 0.35724 Eigenvalues --- 0.35802 0.36035 0.36076 0.36207 0.37221 Eigenvalues --- 0.39301 0.40589 0.42251 0.42604 0.43146 Eigenvalues --- 0.43615 0.44064 0.45643 0.46074 0.46559 Eigenvalues --- 0.46812 0.47154 0.47621 0.47757 0.47883 Eigenvalues --- 0.48715 0.50309 0.50394 0.51995 0.52537 Eigenvalues --- 0.53382 0.54681 0.56225 0.58182 0.61365 Eigenvalues --- 0.65098 0.72764 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.32035847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.94530438D-03 Skip linear search -- no minimum in search direction. 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 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00001 0.00001 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84314 0.00000 0.00000 -0.00000 -0.00000 -2.84315 D6 -0.75740 -0.00000 0.00000 -0.00000 -0.00000 -0.75740 D7 1.35580 0.00000 0.00000 -0.00000 -0.00000 1.35580 D8 3.03744 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 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0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 0.00000 0.00000 -0.00000 -0.00000 -0.92113 D31 1.25055 -0.00000 0.00000 -0.00000 -0.00000 1.25054 D32 -2.98698 -0.00000 0.00000 -0.00000 -0.00000 -2.98699 D33 -2.99194 0.00000 0.00000 -0.00000 -0.00000 -2.99194 D34 -0.82026 0.00000 0.00000 -0.00000 -0.00000 -0.82027 D35 1.22539 0.00000 0.00000 -0.00000 -0.00000 1.22539 D36 1.17490 -0.00000 0.00000 -0.00000 -0.00000 1.17489 D37 -2.93661 -0.00000 0.00000 -0.00000 -0.00000 -2.93662 D38 -0.89096 -0.00000 0.00000 -0.00000 -0.00000 -0.89096 D39 1.23017 -0.00000 0.00000 -0.00000 -0.00000 1.23017 D40 -0.85398 0.00000 0.00000 -0.00000 -0.00000 -0.85398 D41 -2.96117 0.00000 0.00000 -0.00000 -0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 -0.00000 -0.00000 1.20082 D44 -0.90638 0.00000 0.00000 -0.00000 -0.00000 -0.90638 D45 -0.88802 -0.00000 0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97217 -0.00000 0.00000 -0.00000 -0.00000 -2.97217 D47 1.20382 0.00000 0.00000 -0.00000 -0.00000 1.20382 D48 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D49 0.06364 0.00000 0.00000 0.00000 0.00000 0.06364 D50 1.14881 -0.00000 0.00000 -0.00000 -0.00000 1.14881 D51 -1.99922 0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07252 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22225 -0.00000 0.00000 -0.00000 -0.00000 -1.22225 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-0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D90 0.21690 0.00000 0.00000 0.00002 0.00002 0.21692 D91 0.22994 0.00000 0.00000 0.00002 0.00002 0.22997 D92 -2.91002 0.00000 0.00000 0.00003 0.00003 -2.90999 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000012 0.000004 NO Predicted change in Energy=-9.923103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701325 2.596196 2 9 0 -3.549691 -0.999804 1.766532 3 9 0 -6.991865 -0.956854 -1.398974 4 8 0 -0.814829 0.236464 -1.265651 5 7 0 -2.119169 2.019121 0.700675 6 7 0 1.555767 -1.052709 0.249862 7 7 0 -1.848905 2.725757 -0.421593 8 7 0 -3.658729 3.572159 0.623506 9 7 0 8.633129 0.990365 -1.670470 10 6 0 -1.514148 -0.222381 -0.134590 11 6 0 -0.878721 -1.580870 0.288819 12 6 0 -1.367174 0.817505 1.004018 13 6 0 -2.998762 -0.433029 -0.467692 14 6 0 -0.818955 -2.561873 -0.886560 15 6 0 0.489495 -1.408418 0.897815 16 6 0 -3.943046 -0.806081 0.487342 17 6 0 -3.470912 -0.247506 -1.767021 18 6 0 2.659018 -0.984280 1.074835 19 6 0 -5.286142 -0.988390 0.208166 20 6 0 -4.810072 -0.419804 -2.100276 21 6 0 -3.203761 2.529762 1.300517 22 6 0 2.417577 -1.300382 2.383235 23 6 0 -5.695400 -0.787343 -1.100648 24 6 0 3.954065 -0.573989 0.498434 25 6 0 -2.799231 3.644591 -0.421972 26 6 0 5.152256 -0.726584 1.207337 27 6 0 3.990491 -0.017009 -0.785790 28 6 0 6.357682 -0.323875 0.655576 29 6 0 5.190520 0.387203 -1.349120 30 6 0 6.379735 0.236142 -0.627245 31 6 0 7.625930 0.652975 -1.204313 32 1 0 -1.530214 -1.997651 1.061675 33 1 0 -0.313020 1.081585 1.107513 34 1 0 -1.735196 0.429369 1.952607 35 1 0 -0.160324 -2.178889 -1.666822 36 1 0 -1.815107 -2.714657 -1.308498 37 1 0 -0.436406 -3.527091 -0.546692 38 1 0 -1.012700 1.183272 -1.366106 39 1 0 -2.758104 0.033301 -2.532455 40 1 0 -5.983047 -1.274839 0.985306 41 1 0 -5.163975 -0.273352 -3.113411 42 1 0 -3.613116 2.120646 2.212742 43 1 0 3.102491 -1.307194 3.218099 44 1 0 -2.866850 4.390564 -1.200585 45 1 0 5.152772 -1.174225 2.194878 46 1 0 3.064202 0.097136 -1.336106 47 1 0 7.280692 -0.446814 1.210476 48 1 0 5.210174 0.820114 -2.342800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599889 4.266376 6.292659 0.000000 5 N 5.073719 3.506616 6.083429 2.957297 0.000000 6 N 2.560114 5.326236 8.705737 3.094911 4.810876 7 N 5.960626 4.643314 6.400541 2.824593 1.353463 8 N 7.159216 4.713941 5.975966 4.773211 2.188179 9 N 9.348038 12.813855 15.748200 9.486631 11.058598 10 C 3.851060 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107307 6.372485 2.392313 3.829918 12 C 3.663048 2.940650 6.368663 2.407092 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855136 14 C 3.920876 4.115323 6.398709 2.823901 5.019500 15 C 1.745048 4.151705 7.838998 3.014545 4.311845 16 C 5.234238 1.352251 3.588345 3.734385 3.369541 17 C 6.251300 3.613608 3.610504 2.745975 3.613078 18 C 2.534346 6.247140 9.962932 4.362992 5.656101 19 C 6.542568 2.333216 2.343797 4.864673 4.395157 20 C 7.400015 4.108183 2.353820 4.133915 4.586354 21 C 5.942850 3.576964 5.813215 4.189443 1.340487 22 C 1.715562 6.006577 10.146956 5.111233 5.867893 23 C 7.497681 3.587469 1.341101 4.989528 4.889830 24 C 3.981616 7.622057 11.115760 5.148901 6.606761 25 C 7.097809 5.188752 6.301270 4.032986 2.089253 26 C 4.705643 8.724175 12.422783 6.530638 7.789045 27 C 4.968934 8.020884 11.039539 4.835867 6.609337 28 C 6.079629 9.992355 13.521547 7.446476 8.794809 29 C 6.287197 9.382024 12.256405 6.007820 7.765074 30 C 6.759445 10.288404 13.446877 7.222833 8.784860 31 C 8.190482 11.681272 14.707460 8.451252 10.023088 32 H 2.775283 2.360257 6.080105 3.304465 4.075738 33 H 3.334511 3.904168 7.419210 2.568647 2.075250 34 H 3.346031 2.317229 6.386492 3.352831 2.059631 35 H 4.387965 4.966485 6.945147 2.534412 5.202441 36 H 4.787590 3.924961 5.467803 3.116329 5.151493 37 H 3.827554 4.629334 7.092710 3.850254 5.928582 38 H 5.212914 4.584274 6.350719 0.972466 2.488875 39 H 6.458436 4.491683 4.493319 2.328602 3.847707 40 H 6.948983 2.570443 2.608374 5.836208 5.085346 41 H 8.352833 5.191097 2.597624 4.752810 5.391987 42 H 5.822922 3.152830 5.825070 4.845593 2.128035 43 H 2.452448 6.815649 11.105679 6.150796 6.683377 44 H 8.043864 6.190810 6.756477 4.633743 3.130106 45 H 4.439308 8.714745 12.667093 7.041134 8.081537 46 H 4.898182 7.387370 10.111347 3.882172 5.891506 47 H 6.780268 10.858738 14.518100 8.493264 9.731295 48 H 7.108244 9.845504 12.366817 6.148297 8.026184 6 7 8 9 10 6 N 0.000000 7 N 5.130248 0.000000 8 N 6.979970 2.254793 0.000000 9 N 7.612548 10.697866 12.767841 0.000000 10 C 3.203377 2.980931 4.424078 10.334259 0.000000 11 C 2.491426 4.471350 5.864654 10.046161 1.558375 12 C 3.551061 2.430197 3.603350 10.353204 1.548997 13 C 4.652163 3.361878 4.203308 11.780222 1.536037 14 C 3.034524 5.407034 6.926107 10.127922 2.553816 15 C 1.297424 4.929538 6.487615 8.869557 2.546983 16 C 5.509462 4.205410 4.389575 12.885789 2.574307 17 C 5.475735 3.644362 4.509959 12.167558 2.548410 18 C 1.379284 6.027026 7.802484 6.864833 4.411180 19 C 6.842338 5.099615 4.859998 14.184176 3.864219 20 C 6.815249 4.634764 4.967932 13.523793 3.842657 21 C 6.049056 2.199935 1.323606 12.300751 3.533924 22 C 2.314160 6.502286 7.984973 7.766153 4.791658 23 C 7.380632 5.253429 5.111359 14.449627 4.328432 24 C 2.458210 6.738638 8.669534 5.389340 5.515950 25 C 6.440652 1.321884 1.355363 11.802650 4.085034 26 C 3.736020 7.974229 9.821075 4.831787 6.818792 27 C 2.841325 6.461729 8.566143 4.832345 5.546826 28 C 4.873827 8.820919 10.747493 3.509327 7.912039 29 C 4.223922 7.475470 9.609600 3.509790 6.840997 30 C 5.069628 8.599476 10.651955 2.595179 7.922521 31 C 6.470770 9.730446 11.798563 1.159993 9.244002 32 H 3.327947 4.961071 5.978741 10.940128 2.140769 33 H 2.963637 2.720369 4.198927 9.367983 2.164683 34 H 3.990781 3.305019 3.917093 10.997435 2.197733 35 H 2.808367 5.334552 7.110484 9.347138 2.829929 36 H 4.068581 5.512335 6.830493 11.091612 2.771295 37 H 3.275030 6.411623 7.883659 10.194448 3.500352 38 H 3.769349 1.992637 4.082499 9.652558 1.934927 39 H 5.246922 3.540014 4.826461 11.463821 2.713404 40 H 7.577858 5.922437 5.387648 15.027206 4.725769 41 H 7.554729 5.218259 5.569404 13.929793 4.711392 42 H 6.374984 3.227742 2.152822 12.896798 3.924972 43 H 3.356717 7.350399 8.732359 7.730772 5.807813 44 H 7.161883 2.101101 2.150388 12.001320 4.923963 45 H 4.091002 8.430852 10.131137 5.633760 7.126026 46 H 2.472411 5.646646 7.817523 5.650009 4.744157 47 H 5.836493 9.801958 11.669087 3.492051 8.899931 48 H 4.856341 7.559967 9.748341 3.492512 7.153984 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838015 4.492072 17 C 3.567043 3.638492 1.394848 3.628276 4.912626 18 C 3.672783 4.411538 5.890139 4.293269 2.217670 19 C 4.447797 4.387818 2.448942 4.861073 5.831811 20 C 4.744614 4.798033 2.438513 4.689411 6.168574 21 C 4.829766 2.528396 3.456403 6.032856 5.414015 22 C 3.915461 4.551046 6.181975 4.770540 2.436318 23 C 5.075500 5.073333 2.792495 5.193699 6.529358 24 C 4.941009 5.523356 7.021046 5.352720 3.585949 25 C 5.612399 3.475148 4.082755 6.531274 6.171747 26 C 6.160046 6.702874 8.326523 6.588478 4.722504 27 C 5.225865 5.710026 7.008845 5.442174 4.126441 28 C 7.353916 7.816493 9.424261 7.674043 5.972482 29 C 6.587248 6.980385 8.277321 6.710052 5.511135 30 C 7.538295 7.938111 9.403694 7.727695 6.302803 31 C 8.919002 9.261734 10.705424 9.041698 7.719909 32 H 1.093369 2.820463 2.635079 2.149385 2.110277 33 H 2.842348 1.091645 3.462446 4.184147 2.624522 34 H 2.746416 1.088995 2.863246 4.224677 3.072344 35 H 2.167545 4.191449 3.541563 1.090542 2.755586 36 H 2.171109 4.245532 2.704407 1.092563 3.447502 37 H 2.163677 4.706012 4.018101 1.092474 2.726293 38 H 3.224470 2.424238 2.713673 3.780690 3.754835 39 H 3.754626 3.880246 2.130405 3.633758 4.938846 40 H 5.160706 5.067992 3.424296 5.641647 6.474511 41 H 5.625670 5.706040 3.422494 5.392160 7.024245 42 H 4.987947 2.864166 3.752788 6.272080 5.569087 43 H 4.950316 5.421661 7.181540 5.813792 3.495957 44 H 6.467535 4.458257 4.880736 7.254576 7.021149 45 H 6.338559 6.920609 8.607332 6.861658 4.845965 46 H 4.582874 5.062826 6.147744 4.727720 3.726422 47 H 8.289243 8.742237 10.415547 8.629908 6.866061 48 H 7.054416 7.379885 8.513109 7.064621 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630547 6.796692 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135555 2.424631 0.000000 21 C 3.512214 4.146610 6.838976 4.231659 4.779704 22 C 6.655544 7.280624 1.367524 8.010964 8.550801 23 C 2.364913 2.384077 8.635266 1.385968 1.384972 24 C 7.900529 7.769760 1.475712 9.254048 9.142602 25 C 4.684405 4.172377 7.311591 5.295877 4.835235 26 C 9.124102 9.134295 2.510020 10.489377 10.501542 27 C 8.073692 7.529175 2.484021 9.380162 8.907301 28 C 10.313381 10.123047 3.780481 11.671349 11.503158 29 C 9.392473 8.694706 3.763646 10.680723 10.061179 30 C 10.434958 9.928155 4.269690 11.759680 11.305391 31 C 11.782689 11.147530 5.704853 13.092394 12.514302 32 H 2.751628 3.851083 4.310076 3.981718 4.821307 33 H 4.138234 4.472327 3.619652 5.461278 5.724295 34 H 2.923686 4.160109 4.698724 4.202658 5.157695 35 H 4.564429 3.834094 4.110043 5.586311 4.990232 36 H 3.375771 3.006454 5.356517 4.162733 3.855265 37 H 4.557373 4.631751 4.321677 5.525826 5.585500 38 H 3.997465 2.872397 4.913043 5.045468 4.186752 39 H 3.350796 1.082977 6.587353 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902024 3.399864 1.083115 42 H 3.413443 4.633237 7.090491 4.059981 5.146719 43 H 7.572829 8.317692 2.212356 8.917987 9.575031 44 H 5.568880 4.711415 8.037519 6.063885 5.265473 45 H 9.262026 9.535376 2.740326 10.627911 10.875466 46 H 7.296732 6.558368 2.673252 8.561039 7.928138 47 H 11.252746 11.158056 4.654798 12.618369 12.535883 48 H 9.717801 8.765420 4.630817 10.952203 10.099581 21 22 23 24 25 21 C 0.000000 22 C 6.887795 0.000000 23 C 4.793438 8.844267 0.000000 24 C 7.842900 2.537896 9.783393 0.000000 25 C 2.091282 7.716025 5.337643 8.015646 0.000000 26 C 8.968583 3.031575 11.090633 1.400532 9.218892 27 C 7.911762 3.763485 9.721576 1.400280 7.722694 28 C 9.999019 4.411666 12.189173 2.421699 10.037873 29 C 9.059531 4.946476 10.951920 2.422017 8.677921 30 C 10.040934 5.207935 12.127676 2.794162 9.793523 31 C 11.272920 6.619142 13.399370 4.229348 10.874089 32 H 4.832729 4.221109 4.846573 5.693977 5.970470 33 H 3.238958 3.841535 6.110555 4.617350 3.884530 34 H 2.644533 4.519182 5.146453 5.957268 4.136237 35 H 6.343422 4.880605 5.735331 4.918560 6.513555 36 H 6.019904 5.791777 4.337559 6.413331 6.495727 37 H 6.910565 4.657030 5.955679 5.393454 7.551922 38 H 3.704681 5.656227 5.087384 5.588671 3.184521 39 H 4.595934 7.261569 3.369160 7.389743 4.182971 40 H 4.722159 8.516181 2.161388 9.973687 6.026435 41 H 5.584143 9.420607 2.144251 9.811955 5.309061 42 H 1.080325 6.935543 4.875538 8.213534 3.150641 43 H 7.626806 1.079885 9.814516 2.942676 8.520600 44 H 3.135540 8.553117 5.900967 8.605716 1.080410 45 H 9.184283 2.744574 11.344295 2.162199 9.659362 46 H 7.221968 4.025503 8.807292 2.146580 6.913750 47 H 10.899168 5.074822 13.184697 3.404353 11.000424 48 H 9.326894 5.884768 11.093169 3.404988 8.707343 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073745 7.527797 8.391042 33 H 5.757490 4.828220 6.832118 6.066809 6.965424 34 H 7.023436 6.362512 8.230696 7.672596 8.517341 35 H 6.212365 4.762268 7.163729 5.942835 7.048792 36 H 7.669812 6.423044 8.738874 7.661723 8.736519 37 H 6.492504 5.654667 7.606950 6.901296 7.786412 38 H 6.948154 5.177776 7.789816 6.254116 7.489398 39 H 8.782782 6.971147 9.663781 8.044013 9.336545 40 H 11.151002 10.207368 12.381706 11.535187 12.558733 41 H 11.193699 9.449220 12.122557 10.524477 11.819384 42 H 9.270884 8.448408 10.383509 9.653792 10.558123 43 H 2.929472 4.299331 4.257900 5.300031 5.282887 44 H 9.812714 8.162223 10.524413 8.998343 10.153191 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279806 3.311398 0.000000 34 H 9.881641 2.593492 1.778245 0.000000 35 H 8.298139 3.058454 4.283799 4.731120 0.000000 36 H 10.024220 2.492586 4.743925 4.530573 1.775881 37 H 9.105311 2.474358 4.898114 4.856638 1.774419 38 H 8.656404 4.034875 2.572680 3.479114 3.481537 39 H 10.486950 4.307001 4.508514 4.617250 3.520166 40 H 13.918159 4.511764 6.141406 4.678059 6.461826 41 H 12.964737 5.797307 6.571439 6.157506 5.546189 42 H 11.838348 4.756449 3.632053 2.540604 6.742313 43 H 6.622801 5.156438 4.671890 5.293424 5.938709 44 H 11.138583 6.907511 4.774799 5.187903 7.120419 45 H 4.583631 6.828212 6.012149 7.076321 6.644627 46 H 4.597356 5.589826 4.283229 5.827542 3.960711 47 H 2.675805 8.947586 7.746681 9.088712 8.163800 48 H 2.675812 8.059967 6.517569 8.175657 6.188150 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815712 0.000000 39 H 3.152552 4.691474 2.393582 0.000000 40 H 4.970546 6.179391 6.022939 4.948347 0.000000 41 H 4.520242 6.286873 4.733699 2.493945 4.298062 42 H 6.245968 7.042933 4.522056 5.254042 4.318854 43 H 6.830359 5.623646 6.644709 8.319397 9.355929 44 H 7.183451 8.308063 3.708367 4.557570 6.825365 45 H 7.949712 6.655156 7.500097 9.294502 11.201770 46 H 5.631572 5.100241 4.219210 5.944289 9.440550 47 H 9.706797 8.492900 8.836080 10.724619 13.291467 48 H 7.932147 7.349018 6.309515 8.009275 11.863950 41 42 43 44 45 41 H 0.000000 42 H 6.041879 0.000000 43 H 10.463809 7.606589 0.000000 44 H 5.539657 4.166563 9.360676 0.000000 45 H 11.637215 9.364683 2.295281 10.334912 0.000000 46 H 8.426089 7.827867 4.765962 7.323201 4.294920 47 H 13.175576 11.237056 4.714675 11.497219 2.454835 48 H 10.460041 10.014728 6.315961 8.904554 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833759 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9297035449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875866809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2609 2155. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000539 -0.000003559 -0.000002373 2 9 0.000000402 -0.000002259 -0.000000380 3 9 -0.000000416 0.000001997 0.000000442 4 8 -0.000000354 0.000001745 0.000000473 5 7 0.000000089 -0.000000871 0.000003421 6 7 -0.000000030 -0.000000201 -0.000001522 7 7 0.000000026 0.000000721 0.000004119 8 7 0.000000340 -0.000000942 0.000005500 9 7 -0.000000329 0.000001828 -0.000000567 10 6 -0.000000020 0.000000188 0.000000333 11 6 0.000000104 -0.000000471 -0.000001780 12 6 0.000000282 -0.000001343 0.000001469 13 6 -0.000000053 0.000000672 0.000000223 14 6 -0.000000308 0.000001176 -0.000003061 15 6 0.000000164 -0.000001163 -0.000001789 16 6 0.000000178 -0.000000562 0.000000075 17 6 -0.000000467 0.000002404 0.000000459 18 6 0.000000274 -0.000001459 -0.000001742 19 6 -0.000000190 -0.000000169 -0.000000174 20 6 -0.000000503 0.000002856 0.000000697 21 6 0.000000443 -0.000001670 0.000004324 22 6 0.000000584 -0.000003341 -0.000002210 23 6 -0.000000048 0.000001567 0.000000524 24 6 0.000000085 -0.000000788 -0.000001540 25 6 -0.000000035 0.000000620 0.000005446 26 6 0.000000277 -0.000001691 -0.000002081 27 6 -0.000000159 0.000000871 -0.000000799 28 6 0.000000088 -0.000000947 -0.000001909 29 6 -0.000000126 0.000001508 -0.000000474 30 6 -0.000000070 0.000000620 -0.000001052 31 6 -0.000000435 0.000001371 -0.000000703 32 1 0.000000176 -0.000001475 -0.000002134 33 1 0.000000331 -0.000001453 0.000001604 34 1 0.000000447 -0.000002543 0.000001096 35 1 -0.000000447 0.000002180 -0.000002705 36 1 -0.000000395 0.000001724 -0.000003059 37 1 -0.000000201 0.000000706 -0.000004454 38 1 -0.000000235 0.000001799 0.000001904 39 1 -0.000000550 0.000003413 0.000000814 40 1 0.000000241 -0.000001165 -0.000000174 41 1 -0.000000702 0.000004225 0.000000969 42 1 0.000000544 -0.000002847 0.000003770 43 1 0.000000751 -0.000004435 -0.000002332 44 1 -0.000000197 0.000001597 0.000006530 45 1 0.000000465 -0.000003074 -0.000002546 46 1 -0.000000303 0.000001600 -0.000000495 47 1 0.000000255 -0.000001818 -0.000002127 48 1 -0.000000510 0.000002860 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000096 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 138 139 159 DE= 1.36D-12 DEPred=-9.92D-12 R=-1.37D-01 Trust test=-1.37D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00298 0.00342 0.00474 0.00615 0.00641 Eigenvalues --- 0.00881 0.00995 0.01197 0.01544 0.01707 Eigenvalues --- 0.01863 0.01895 0.02000 0.02102 0.02114 Eigenvalues --- 0.02150 0.02165 0.02191 0.02202 0.02214 Eigenvalues --- 0.02220 0.02246 0.02255 0.02273 0.02281 Eigenvalues --- 0.02285 0.02315 0.02325 0.02417 0.02455 Eigenvalues --- 0.02542 0.02704 0.03980 0.04239 0.04586 Eigenvalues --- 0.04969 0.05295 0.05546 0.05610 0.05676 Eigenvalues --- 0.05834 0.06567 0.06858 0.06947 0.07275 Eigenvalues --- 0.08304 0.08356 0.08707 0.09345 0.12501 Eigenvalues --- 0.14527 0.15229 0.15710 0.15921 0.15959 Eigenvalues --- 0.15999 0.16000 0.16008 0.16010 0.16014 Eigenvalues --- 0.16049 0.16095 0.16225 0.16523 0.17451 Eigenvalues --- 0.18982 0.19577 0.21827 0.22012 0.22474 Eigenvalues --- 0.22896 0.23193 0.23335 0.23946 0.24256 Eigenvalues --- 0.24638 0.24833 0.25005 0.25272 0.25388 Eigenvalues --- 0.25889 0.26412 0.26570 0.27480 0.28866 Eigenvalues --- 0.29444 0.29692 0.30440 0.31866 0.32258 Eigenvalues --- 0.32950 0.34018 0.34511 0.34516 0.34588 Eigenvalues --- 0.34659 0.34798 0.35092 0.35194 0.35410 Eigenvalues --- 0.35491 0.35546 0.35613 0.35654 0.35725 Eigenvalues --- 0.35809 0.36040 0.36098 0.36542 0.37089 Eigenvalues --- 0.39678 0.40679 0.42245 0.42603 0.43143 Eigenvalues --- 0.43672 0.44072 0.45774 0.46095 0.46614 Eigenvalues --- 0.46863 0.47010 0.47622 0.47750 0.47880 Eigenvalues --- 0.48695 0.50133 0.50344 0.51944 0.52522 Eigenvalues --- 0.53404 0.55121 0.56242 0.61149 0.61513 Eigenvalues --- 0.65145 0.80276 1.30656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.60407196D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97752447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 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D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000026 0.000004 NO Predicted change in Energy=-4.256917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701345 2.596186 2 9 0 -3.549682 -0.999812 1.766534 3 9 0 -6.991867 -0.956841 -1.398960 4 8 0 -0.814833 0.236481 -1.265651 5 7 0 -2.119183 2.019122 0.700680 6 7 0 1.555771 -1.052690 0.249864 7 7 0 -1.848926 2.725760 -0.421589 8 7 0 -3.658769 3.572133 0.623499 9 7 0 8.633146 0.990333 -1.670472 10 6 0 -1.514147 -0.222371 -0.134589 11 6 0 -0.878715 -1.580860 0.288812 12 6 0 -1.367176 0.817513 1.004021 13 6 0 -2.998761 -0.433023 -0.467690 14 6 0 -0.818946 -2.561855 -0.886574 15 6 0 0.489499 -1.408409 0.897811 16 6 0 -3.943041 -0.806082 0.487346 17 6 0 -3.470916 -0.247491 -1.767016 18 6 0 2.659024 -0.984279 1.074836 19 6 0 -5.286138 -0.988389 0.208173 20 6 0 -4.810076 -0.419788 -2.100267 21 6 0 -3.203786 2.529746 1.300517 22 6 0 2.417585 -1.300404 2.383230 23 6 0 -5.695401 -0.787334 -1.100638 24 6 0 3.954073 -0.573989 0.498437 25 6 0 -2.799268 3.644578 -0.421976 26 6 0 5.152258 -0.726552 1.207355 27 6 0 3.990506 -0.017045 -0.785802 28 6 0 6.357686 -0.323848 0.655594 29 6 0 5.190538 0.387159 -1.349133 30 6 0 6.379748 0.236130 -0.627243 31 6 0 7.625945 0.652954 -1.204312 32 1 0 -1.530207 -1.997650 1.061665 33 1 0 -0.313025 1.081601 1.107514 34 1 0 -1.735194 0.429373 1.952610 35 1 0 -0.160319 -2.178861 -1.666834 36 1 0 -1.815099 -2.714641 -1.308512 37 1 0 -0.436391 -3.527074 -0.546715 38 1 0 -1.012706 1.183290 -1.366102 39 1 0 -2.758110 0.033323 -2.532450 40 1 0 -5.983040 -1.274844 0.985314 41 1 0 -5.163983 -0.273328 -3.113399 42 1 0 -3.613140 2.120626 2.212740 43 1 0 3.102500 -1.307239 3.218092 44 1 0 -2.866898 4.390547 -1.200592 45 1 0 5.152770 -1.174163 2.194911 46 1 0 3.064223 0.097075 -1.336132 47 1 0 7.280691 -0.446763 1.210508 48 1 0 5.210198 0.820040 -2.342826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599901 4.266376 6.292657 0.000000 5 N 5.073741 3.506613 6.083412 2.957296 0.000000 6 N 2.560114 5.326231 8.705741 3.094918 4.810879 7 N 5.960649 4.643311 6.400520 2.824589 1.353464 8 N 7.159240 4.713927 5.975909 4.773199 2.188178 9 N 9.348040 12.813859 15.748214 9.486648 11.058633 10 C 3.851068 2.891727 5.669524 1.406729 2.467395 11 C 2.834488 3.107305 6.372488 2.392314 3.829918 12 C 3.663068 2.940650 6.368657 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419611 2.855129 14 C 3.920870 4.115322 6.398715 2.823898 5.019496 15 C 1.745048 4.151701 7.839000 3.014551 4.311851 16 C 5.234237 1.352251 3.588345 3.734384 3.369533 17 C 6.251305 3.613608 3.610504 2.745973 3.613066 18 C 2.534346 6.247137 9.962937 4.363006 5.656118 19 C 6.542567 2.333216 2.343797 4.864672 4.395144 20 C 7.400018 4.108183 2.353820 4.133913 4.586338 21 C 5.942872 3.576953 5.813177 4.189437 1.340487 22 C 1.715562 6.006575 10.146959 5.111250 5.867920 23 C 7.497681 3.587468 1.341101 4.989526 4.889814 24 C 3.981617 7.622056 11.115768 5.148916 6.606782 25 C 7.097834 5.188743 6.301226 4.032976 2.089253 26 C 4.705642 8.724168 12.422789 6.530649 7.789050 27 C 4.968938 8.020891 11.039552 4.835889 6.609381 28 C 6.079628 9.992350 13.521555 7.446489 8.794820 29 C 6.287200 9.382032 12.256420 6.007842 7.765118 30 C 6.759447 10.288406 13.446888 7.222850 8.784888 31 C 8.190484 11.681276 14.707473 8.451269 10.023120 32 H 2.775281 2.360254 6.080106 3.304467 4.075741 33 H 3.334541 3.904169 7.419204 2.568648 2.075251 34 H 3.346047 2.317231 6.386487 3.352831 2.059631 35 H 4.387963 4.966483 6.945152 2.534406 5.202435 36 H 4.787585 3.924961 5.467812 3.116326 5.151488 37 H 3.827543 4.629336 7.092720 3.850251 5.928581 38 H 5.212929 4.584275 6.350717 0.972466 2.488874 39 H 6.458442 4.491683 4.493320 2.328600 3.847695 40 H 6.948980 2.570443 2.608375 5.836206 5.085334 41 H 8.352837 5.191097 2.597623 4.752808 5.391970 42 H 5.822944 3.152817 5.825031 4.845588 2.128035 43 H 2.452448 6.815649 11.105684 6.150815 6.683414 44 H 8.043890 6.190799 6.756425 4.633732 3.130107 45 H 4.439305 8.714733 12.667097 7.041143 8.081528 46 H 4.898187 7.387384 10.111362 3.882200 5.891568 47 H 6.780266 10.858730 14.518107 8.493274 9.731297 48 H 7.108248 9.845516 12.366834 6.148321 8.026241 6 7 8 9 10 6 N 0.000000 7 N 5.130254 0.000000 8 N 6.979973 2.254792 0.000000 9 N 7.612547 10.697909 12.767896 0.000000 10 C 3.203378 2.980927 4.424066 10.334270 0.000000 11 C 2.491427 4.471349 5.864644 10.046160 1.558375 12 C 3.551061 2.430196 3.603349 10.353223 1.548997 13 C 4.652165 3.361868 4.203281 11.780233 1.536037 14 C 3.034527 5.407027 6.926090 10.127911 2.553815 15 C 1.297424 4.929544 6.487617 8.869556 2.546985 16 C 5.509460 4.205400 4.389546 12.885798 2.574306 17 C 5.475741 3.644345 4.509920 12.167574 2.548410 18 C 1.379284 6.027047 7.802506 6.864834 4.411186 19 C 6.842339 5.099601 4.859958 14.184186 3.864219 20 C 6.815255 4.634743 4.967881 13.523808 3.842657 21 C 6.049059 2.199935 1.323606 12.300794 3.533916 22 C 2.314159 6.502317 7.985007 7.766156 4.791668 23 C 7.380635 5.253409 5.111308 14.449639 4.328432 24 C 2.458209 6.738664 8.669563 5.389341 5.515957 25 C 6.440658 1.321884 1.355362 11.802706 4.085025 26 C 3.736024 7.974240 9.821088 4.831787 6.818795 27 C 2.841320 6.461780 8.566198 4.832345 5.546841 28 C 4.873830 8.820937 10.747515 3.509327 7.912044 29 C 4.223918 7.475524 9.609660 3.509790 6.841012 30 C 5.069627 8.599513 10.651999 2.595179 7.922531 31 C 6.470769 9.730486 11.798613 1.159993 9.244013 32 H 3.327947 4.961071 5.978733 10.940126 2.140770 33 H 2.963640 2.720369 4.198931 9.368005 2.164684 34 H 3.990778 3.305019 3.917093 10.997449 2.197733 35 H 2.808373 5.334542 7.110464 9.347130 2.829925 36 H 4.068585 5.512326 6.830469 11.091604 2.771295 37 H 3.275031 6.411618 7.883645 10.194425 3.500352 38 H 3.769354 1.992633 4.082491 9.652582 1.934928 39 H 5.246929 3.539996 4.826425 11.463838 2.713404 40 H 7.577857 5.922424 5.387609 15.027213 4.725768 41 H 7.554737 5.218235 5.569349 13.929812 4.711392 42 H 6.374987 3.227743 2.152822 12.896838 3.924966 43 H 3.356716 7.350441 8.732408 7.730779 5.807826 44 H 7.161889 2.101102 2.150388 12.001386 4.923953 45 H 4.091010 8.430849 10.131134 5.633759 7.126026 46 H 2.472402 5.646717 7.817596 5.650009 4.744178 47 H 5.836496 9.801967 11.669100 3.492052 8.899933 48 H 4.856335 7.560037 9.748419 3.492511 7.154002 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526741 2.528209 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900561 3.870909 2.495295 0.000000 16 C 3.166984 3.088380 1.393891 3.838015 4.492070 17 C 3.567044 3.638489 1.394848 3.628278 4.912629 18 C 3.672784 4.411548 5.890145 4.293268 2.217670 19 C 4.447797 4.387815 2.448942 4.861077 5.831810 20 C 4.744616 4.798028 2.438513 4.689415 6.168577 21 C 4.829761 2.528396 3.456384 6.032846 5.414019 22 C 3.915461 4.551066 6.181982 4.770535 2.436318 23 C 5.075502 5.073327 2.792495 5.193704 6.529359 24 C 4.941010 5.523367 7.021052 5.352717 3.585949 25 C 5.612392 3.475148 4.082734 6.531259 6.171751 26 C 6.160049 6.702873 8.326527 6.588487 4.722506 27 C 5.225862 5.710054 7.008858 5.442155 4.126439 28 C 7.353919 7.816496 9.424266 7.674048 5.972484 29 C 6.587245 6.980413 8.277335 6.710034 5.511133 30 C 7.538295 7.938127 9.403704 7.727689 6.302803 31 C 8.919002 9.261752 10.705435 9.041689 7.719909 32 H 1.093370 2.820469 2.635078 2.149384 2.110276 33 H 2.842355 1.091645 3.462446 4.184151 2.624533 34 H 2.746419 1.088995 2.863246 4.224679 3.072345 35 H 2.167544 4.191447 3.541560 1.090541 2.755588 36 H 2.171109 4.245533 2.704407 1.092564 3.447503 37 H 2.163678 4.706015 4.018101 1.092474 2.726292 38 H 3.224471 2.424237 2.713673 3.780687 3.754840 39 H 3.754627 3.880242 2.130405 3.633760 4.938851 40 H 5.160706 5.067988 3.424296 5.641651 6.474508 41 H 5.625673 5.706034 3.422494 5.392166 7.024250 42 H 4.987943 2.864168 3.752770 6.272072 5.569091 43 H 4.950316 5.421687 7.181548 5.813785 3.495957 44 H 6.467527 4.458257 4.880713 7.254558 7.021153 45 H 6.338567 6.920599 8.607333 6.861678 4.845970 46 H 4.582867 5.062870 6.147762 4.727686 3.726418 47 H 8.289247 8.742233 10.415550 8.629919 6.866064 48 H 7.054410 7.379922 8.513126 7.064592 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796701 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135563 2.424631 0.000000 21 C 3.512193 4.146584 6.838995 4.231629 4.779671 22 C 6.655546 7.280632 1.367524 8.010966 8.550808 23 C 2.364912 2.384077 8.635270 1.385967 1.384972 24 C 7.900532 7.769771 1.475712 9.254052 9.142612 25 C 4.684385 4.172343 7.311615 5.295847 4.835192 26 C 9.124100 9.134304 2.510020 10.489378 10.501551 27 C 8.073702 7.529190 2.484021 9.380172 8.907316 28 C 10.313382 10.123058 3.780481 11.671352 11.503169 29 C 9.392484 8.694722 3.763646 10.680734 10.061196 30 C 10.434965 9.928169 4.269690 11.759688 11.305405 31 C 11.782696 11.147545 5.704853 13.092403 12.514317 32 H 2.751626 3.851083 4.310076 3.981718 4.821307 33 H 4.138234 4.472324 3.619669 5.461276 5.724290 34 H 2.923685 4.160107 4.698729 4.202655 5.157692 35 H 4.564428 3.834094 4.110046 5.586313 4.990234 36 H 3.375772 3.006457 5.356517 4.162738 3.855271 37 H 4.557375 4.631753 4.321670 5.525832 5.585505 38 H 3.997466 2.872396 4.913057 5.045468 4.186750 39 H 3.350796 1.082977 6.587364 3.865985 2.145381 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839256 2.163306 8.902034 3.399864 1.083115 42 H 3.413420 4.633213 7.090507 4.059949 5.146687 43 H 7.572832 8.317702 2.212357 8.917990 9.575039 44 H 5.568858 4.711377 8.037546 6.063852 5.265423 45 H 9.262021 9.535383 2.740327 10.627909 10.875474 46 H 7.296747 6.558386 2.673253 8.561054 7.928155 47 H 11.252744 11.158065 4.654797 12.618369 12.535893 48 H 9.717815 8.765439 4.630817 10.952218 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887825 0.000000 23 C 4.793403 8.844270 0.000000 24 C 7.842923 2.537897 9.783400 0.000000 25 C 2.091283 7.716060 5.337603 8.015678 0.000000 26 C 8.968591 3.031571 11.090637 1.400531 9.218908 27 C 7.911809 3.763490 9.721588 1.400280 7.722752 28 C 9.999034 4.411665 12.189179 2.421699 10.037897 29 C 9.059581 4.946481 10.951934 2.422017 8.677984 30 C 10.040969 5.207938 12.127687 2.794163 9.793569 31 C 11.272958 6.619145 13.399382 4.229348 10.874141 32 H 4.832725 4.221107 4.846572 5.693976 5.970464 33 H 3.238962 3.841566 6.110550 4.617367 3.884533 34 H 2.644533 4.519196 5.146449 5.957274 4.136237 35 H 6.343409 4.880604 5.735334 4.918561 6.513537 36 H 6.019890 5.791773 4.337565 6.413330 6.495707 37 H 6.910558 4.657018 5.955686 5.393443 7.551910 38 H 3.704677 5.656246 5.087382 5.588688 3.184513 39 H 4.595910 7.261580 3.369161 7.389756 4.182937 40 H 4.722130 8.516180 2.161388 9.973688 6.026407 41 H 5.584107 9.420615 2.144251 9.811968 5.309014 42 H 1.080325 6.935571 4.875501 8.213555 3.150642 43 H 7.626847 1.079885 9.814520 2.942679 8.520649 44 H 3.135541 8.553155 5.900921 8.605752 1.080410 45 H 9.184275 2.744565 11.344298 2.162199 9.659362 46 H 7.222032 4.025512 8.807307 2.146580 6.913826 47 H 10.899173 5.074819 13.184702 3.404353 11.000439 48 H 9.326959 5.884775 11.093186 3.404988 8.707424 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788421 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803841 6.149326 8.073746 7.527794 8.391041 33 H 5.757491 4.828256 6.832123 6.066842 6.965444 34 H 7.023430 6.362534 8.230693 7.672618 8.517351 35 H 6.212378 4.762249 7.163738 5.942817 7.048788 36 H 7.669821 6.423029 8.738880 7.661708 8.736515 37 H 6.492510 5.654634 7.606950 6.901263 7.786395 38 H 6.948163 5.177807 7.789827 6.254147 7.489419 39 H 8.782794 6.971165 9.663795 8.044032 9.336562 40 H 11.150999 10.207376 12.381705 11.535196 12.558738 41 H 11.193711 9.449237 12.122571 10.524495 11.819401 42 H 9.270891 8.448451 10.383522 9.653838 10.558155 43 H 2.929465 4.299340 4.257897 5.300041 5.282892 44 H 9.812736 8.162286 10.524443 8.998415 10.153244 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279826 3.311408 0.000000 34 H 9.881654 2.593500 1.778245 0.000000 35 H 8.298133 3.058453 4.283800 4.731119 0.000000 36 H 10.024214 2.492584 4.743929 4.530576 1.775881 37 H 9.105291 2.474360 4.898120 4.856643 1.774419 38 H 8.656427 4.034877 2.572677 3.479113 3.481531 39 H 10.486967 4.307001 4.508510 4.617247 3.520165 40 H 13.918166 4.511762 6.141403 4.678056 6.461827 41 H 12.964755 5.797307 6.571433 6.157502 5.546193 42 H 11.838384 4.756446 3.632059 2.540607 6.742303 43 H 6.622807 5.156435 4.671928 5.293445 5.938706 44 H 11.138643 6.907504 4.774803 5.187903 7.120398 45 H 4.583630 6.828218 6.012139 7.076305 6.644653 46 H 4.597356 5.589821 4.283282 5.827577 3.960672 47 H 2.675805 8.947588 7.746679 9.088703 8.163816 48 H 2.675811 8.059962 6.517610 8.175687 6.188120 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815709 0.000000 39 H 3.152554 4.691476 2.393580 0.000000 40 H 4.970551 6.179398 6.022939 4.948347 0.000000 41 H 4.520249 6.286880 4.733697 2.493946 4.298062 42 H 6.245956 7.042928 4.522053 5.254021 4.318821 43 H 6.830352 5.623628 6.644734 8.319411 9.355928 44 H 7.183427 8.308047 3.708358 4.557531 6.825334 45 H 7.949732 6.655180 7.500099 9.294513 11.201764 46 H 5.631545 5.100190 4.219255 5.944308 9.440564 47 H 9.706809 8.492909 8.836087 10.724632 13.291463 48 H 7.932123 7.348972 6.309554 8.009295 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041845 0.000000 43 H 10.463819 7.606629 0.000000 44 H 5.539600 4.166564 9.360729 0.000000 45 H 11.637227 9.364674 2.295259 10.334917 0.000000 46 H 8.426106 7.827926 4.765976 7.323283 4.294920 47 H 13.175590 11.237060 4.714668 11.497241 2.454834 48 H 10.460061 10.014789 6.315973 8.904645 4.956934 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296078822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874909703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000654 -0.000003551 -0.000002240 2 9 0.000000362 -0.000002262 -0.000000396 3 9 -0.000000183 0.000001973 0.000000509 4 8 -0.000000119 0.000001450 0.000000833 5 7 0.000000706 -0.000000762 0.000003122 6 7 0.000000194 -0.000000463 -0.000001865 7 7 0.000000052 0.000000362 0.000004074 8 7 -0.000000128 -0.000000403 0.000005923 9 7 -0.000000176 0.000002059 -0.000000588 10 6 0.000000007 0.000000187 -0.000000099 11 6 -0.000000086 -0.000000188 -0.000001688 12 6 0.000000253 -0.000001402 0.000001588 13 6 -0.000000125 0.000000708 0.000000219 14 6 -0.000000172 0.000001107 -0.000003073 15 6 0.000000113 -0.000001287 -0.000001828 16 6 -0.000000196 -0.000000647 -0.000000102 17 6 -0.000000373 0.000002408 0.000000714 18 6 0.000000083 -0.000001665 -0.000001908 19 6 0.000000390 -0.000000183 0.000000358 20 6 -0.000000484 0.000002895 0.000000665 21 6 0.000000132 -0.000001485 0.000003778 22 6 0.000000392 -0.000003140 -0.000002058 23 6 -0.000000578 0.000001615 0.000000097 24 6 0.000000102 -0.000000745 -0.000001517 25 6 -0.000000047 0.000000325 0.000005945 26 6 0.000000295 -0.000001873 -0.000001852 27 6 -0.000000166 0.000000913 -0.000000905 28 6 0.000000296 -0.000001212 -0.000001593 29 6 -0.000000465 0.000001726 -0.000000747 30 6 -0.000000086 0.000000689 -0.000001046 31 6 -0.000000401 0.000001150 -0.000000786 32 1 0.000000239 -0.000001228 -0.000002234 33 1 0.000000231 -0.000001550 0.000001590 34 1 0.000000554 -0.000002563 0.000001084 35 1 -0.000000408 0.000002160 -0.000002773 36 1 -0.000000307 0.000001766 -0.000003000 37 1 -0.000000231 0.000000701 -0.000004396 38 1 -0.000000369 0.000001776 0.000001978 39 1 -0.000000619 0.000003354 0.000000774 40 1 0.000000128 -0.000001176 -0.000000222 41 1 -0.000000716 0.000004184 0.000000910 42 1 0.000000717 -0.000002798 0.000003700 43 1 0.000000650 -0.000004309 -0.000002287 44 1 -0.000000084 0.000001625 0.000006610 45 1 0.000000495 -0.000003005 -0.000002712 46 1 -0.000000277 0.000001676 -0.000000425 47 1 0.000000265 -0.000001830 -0.000002141 48 1 -0.000000518 0.000002917 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000107 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 100 138 139 160 DE= -4.59D-11 DEPred=-4.26D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00301 0.00380 0.00448 0.00534 0.00646 Eigenvalues --- 0.00880 0.00982 0.01195 0.01536 0.01707 Eigenvalues --- 0.01827 0.01876 0.01997 0.02101 0.02113 Eigenvalues --- 0.02149 0.02165 0.02188 0.02202 0.02213 Eigenvalues --- 0.02221 0.02244 0.02255 0.02270 0.02282 Eigenvalues --- 0.02285 0.02316 0.02330 0.02371 0.02461 Eigenvalues --- 0.02540 0.02707 0.03807 0.03982 0.04545 Eigenvalues --- 0.04968 0.05294 0.05544 0.05610 0.05670 Eigenvalues --- 0.05824 0.06293 0.06811 0.06899 0.07093 Eigenvalues --- 0.08166 0.08364 0.08549 0.09347 0.12442 Eigenvalues --- 0.14547 0.15269 0.15670 0.15918 0.15960 Eigenvalues --- 0.15999 0.16000 0.16008 0.16009 0.16014 Eigenvalues --- 0.16050 0.16097 0.16233 0.16544 0.17307 Eigenvalues --- 0.18404 0.19450 0.21826 0.22013 0.22403 Eigenvalues --- 0.22900 0.23184 0.23278 0.23952 0.24249 Eigenvalues --- 0.24617 0.24834 0.25000 0.25181 0.25297 Eigenvalues --- 0.25889 0.26294 0.26584 0.27511 0.28351 Eigenvalues --- 0.29085 0.29698 0.30175 0.31873 0.32271 Eigenvalues --- 0.32831 0.33888 0.34511 0.34536 0.34588 Eigenvalues --- 0.34652 0.34838 0.35092 0.35175 0.35423 Eigenvalues --- 0.35492 0.35546 0.35621 0.35654 0.35725 Eigenvalues --- 0.35796 0.36038 0.36087 0.36316 0.37308 Eigenvalues --- 0.39313 0.40637 0.42222 0.42603 0.43132 Eigenvalues --- 0.43598 0.44049 0.45848 0.46167 0.46381 Eigenvalues --- 0.46788 0.46995 0.47625 0.47753 0.47890 Eigenvalues --- 0.48752 0.50258 0.50353 0.51954 0.52492 Eigenvalues --- 0.53380 0.54899 0.56250 0.59808 0.61550 Eigenvalues --- 0.65221 0.73539 1.30259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.17419324D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.00578956D-03 Quartic linear search produced a step of -0.18164. Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 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-0.00110 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.107091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701344 2.596186 2 9 0 -3.549686 -0.999801 1.766534 3 9 0 -6.991865 -0.956858 -1.398966 4 8 0 -0.814833 0.236481 -1.265653 5 7 0 -2.119180 2.019125 0.700681 6 7 0 1.555770 -1.052689 0.249863 7 7 0 -1.848928 2.725763 -0.421589 8 7 0 -3.658762 3.572142 0.623511 9 7 0 8.633147 0.990329 -1.670471 10 6 0 -1.514148 -0.222370 -0.134591 11 6 0 -0.878717 -1.580858 0.288811 12 6 0 -1.367175 0.817514 1.004019 13 6 0 -2.998762 -0.433021 -0.467692 14 6 0 -0.818947 -2.561856 -0.886572 15 6 0 0.489498 -1.408408 0.897811 16 6 0 -3.943043 -0.806079 0.487345 17 6 0 -3.470916 -0.247497 -1.767019 18 6 0 2.659022 -0.984277 1.074835 19 6 0 -5.286139 -0.988391 0.208170 20 6 0 -4.810075 -0.419799 -2.100272 21 6 0 -3.203778 2.529752 1.300524 22 6 0 2.417582 -1.300402 2.383229 23 6 0 -5.695401 -0.787343 -1.100643 24 6 0 3.954071 -0.573987 0.498437 25 6 0 -2.799267 3.644584 -0.421969 26 6 0 5.152257 -0.726555 1.207354 27 6 0 3.990505 -0.017039 -0.785801 28 6 0 6.357686 -0.323854 0.655592 29 6 0 5.190537 0.387164 -1.349131 30 6 0 6.379747 0.236129 -0.627243 31 6 0 7.625945 0.652950 -1.204313 32 1 0 -1.530209 -1.997646 1.061665 33 1 0 -0.313022 1.081601 1.107508 34 1 0 -1.735190 0.429374 1.952609 35 1 0 -0.160321 -2.178863 -1.666834 36 1 0 -1.815100 -2.714644 -1.308509 37 1 0 -0.436391 -3.527073 -0.546711 38 1 0 -1.012709 1.183289 -1.366105 39 1 0 -2.758109 0.033314 -2.532454 40 1 0 -5.983042 -1.274844 0.985311 41 1 0 -5.163981 -0.273346 -3.113405 42 1 0 -3.613126 2.120633 2.212750 43 1 0 3.102497 -1.307235 3.218093 44 1 0 -2.866898 4.390555 -1.200583 45 1 0 5.152769 -1.174169 2.194908 46 1 0 3.064221 0.097086 -1.336129 47 1 0 7.280691 -0.446773 1.210504 48 1 0 5.210196 0.820050 -2.342823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073739 3.506609 6.083425 2.957298 0.000000 6 N 2.560114 5.326233 8.705739 3.094916 4.810877 7 N 5.960650 4.643305 6.400528 2.824592 1.353463 8 N 7.159236 4.713922 5.975937 4.773207 2.188179 9 N 9.348040 12.813861 15.748214 9.486648 11.058631 10 C 3.851068 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107308 6.372484 2.392313 3.829917 12 C 3.663066 2.940650 6.368664 2.407091 1.449619 13 C 5.014798 2.369919 4.133588 2.419612 2.855133 14 C 3.920869 4.115327 6.398709 2.823899 5.019498 15 C 1.745048 4.151703 7.838997 3.014550 4.311849 16 C 5.234238 1.352251 3.588345 3.734384 3.369535 17 C 6.251303 3.613608 3.610504 2.745975 3.613075 18 C 2.534346 6.247138 9.962935 4.363004 5.656115 19 C 6.542567 2.333216 2.343797 4.864673 4.395151 20 C 7.400016 4.108183 2.353820 4.133915 4.586350 21 C 5.942867 3.576949 5.813200 4.189441 1.340487 22 C 1.715562 6.006577 10.146957 5.111249 5.867916 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622057 11.115766 5.148915 6.606778 25 C 7.097833 5.188737 6.301244 4.032982 2.089253 26 C 4.705642 8.724170 12.422787 6.530648 7.789048 27 C 4.968938 8.020892 11.039551 4.835887 6.609375 28 C 6.079628 9.992352 13.521554 7.446488 8.794819 29 C 6.287200 9.382032 12.256419 6.007840 7.765114 30 C 6.759447 10.288407 13.446887 7.222849 8.784886 31 C 8.190484 11.681277 14.707472 8.451269 10.023118 32 H 2.775281 2.360258 6.080101 3.304466 4.075739 33 H 3.334540 3.904170 7.419209 2.568644 2.075251 34 H 3.346043 2.317232 6.386496 3.352830 2.059631 35 H 4.387963 4.966487 6.945146 2.534407 5.202438 36 H 4.787583 3.924966 5.467805 3.116329 5.151493 37 H 3.827539 4.629342 7.092714 3.850251 5.928582 38 H 5.212930 4.584273 6.350717 0.972466 2.488877 39 H 6.458441 4.491683 4.493320 2.328601 3.847706 40 H 6.948980 2.570443 2.608375 5.836207 5.085339 41 H 8.352834 5.191097 2.597624 4.752809 5.391984 42 H 5.822936 3.152815 5.825060 4.845592 2.128035 43 H 2.452447 6.815649 11.105681 6.150814 6.683408 44 H 8.043889 6.190793 6.756444 4.633739 3.130106 45 H 4.439305 8.714736 12.667094 7.041142 8.081527 46 H 4.898187 7.387384 10.111361 3.882198 5.891560 47 H 6.780266 10.858732 14.518105 8.493274 9.731297 48 H 7.108248 9.845516 12.366833 6.148319 8.026235 6 7 8 9 10 6 N 0.000000 7 N 5.130255 0.000000 8 N 6.979972 2.254793 0.000000 9 N 7.612547 10.697912 12.767894 0.000000 10 C 3.203378 2.980928 4.424071 10.334271 0.000000 11 C 2.491427 4.471349 5.864647 10.046161 1.558375 12 C 3.551058 2.430197 3.603350 10.353221 1.548997 13 C 4.652165 3.361869 4.203291 11.780234 1.536037 14 C 3.034527 5.407030 6.926097 10.127912 2.553815 15 C 1.297424 4.929545 6.487616 8.869556 2.546985 16 C 5.509461 4.205399 4.389552 12.885799 2.574306 17 C 5.475739 3.644352 4.509940 12.167574 2.548410 18 C 1.379284 6.027047 7.802502 6.864834 4.411186 19 C 6.842338 5.099603 4.859971 14.184186 3.864220 20 C 6.815252 4.634753 4.967908 13.523809 3.842657 21 C 6.049055 2.199935 1.323606 12.300790 3.533919 22 C 2.314159 6.502316 7.985001 7.766156 4.791667 23 C 7.380633 5.253416 5.111332 14.449640 4.328432 24 C 2.458210 6.738665 8.669559 5.389341 5.515957 25 C 6.440658 1.321884 1.355362 11.802708 4.085028 26 C 3.736023 7.974243 9.821085 4.831787 6.818795 27 C 2.841321 6.461779 8.566193 4.832345 5.546840 28 C 4.873829 8.820940 10.747513 3.509327 7.912045 29 C 4.223919 7.475523 9.609656 3.509791 6.841011 30 C 5.069627 8.599515 10.651996 2.595179 7.922531 31 C 6.470769 9.730489 11.798611 1.159993 9.244013 32 H 3.327947 4.961070 5.978733 10.940126 2.140769 33 H 2.963635 2.720370 4.198930 9.368001 2.164683 34 H 3.990773 3.305019 3.917093 10.997444 2.197734 35 H 2.808374 5.334546 7.110473 9.347131 2.829926 36 H 4.068585 5.512331 6.830480 11.091605 2.771297 37 H 3.275029 6.411620 7.883650 10.194424 3.500352 38 H 3.769355 1.992636 4.082497 9.652586 1.934927 39 H 5.246927 3.540006 4.826447 11.463839 2.713404 40 H 7.577857 5.922425 5.387619 15.027214 4.725769 41 H 7.554733 5.218247 5.569381 13.929812 4.711392 42 H 6.374981 3.227743 2.152822 12.896829 3.924969 43 H 3.356716 7.350440 8.732399 7.730779 5.807825 44 H 7.161891 2.101101 2.150388 12.001390 4.923956 45 H 4.091009 8.430853 10.131131 5.633759 7.126027 46 H 2.472403 5.646712 7.817589 5.650009 4.744176 47 H 5.836496 9.801972 11.669099 3.492051 8.899934 48 H 4.856336 7.560034 9.748413 3.492512 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838017 4.492071 17 C 3.567042 3.638492 1.394848 3.628275 4.912627 18 C 3.672784 4.411545 5.890144 4.293267 2.217670 19 C 4.447796 4.387818 2.448942 4.861076 5.831809 20 C 4.744613 4.798034 2.438513 4.689411 6.168575 21 C 4.829761 2.528396 3.456392 6.032850 5.414016 22 C 3.915461 4.551063 6.181981 4.770534 2.436318 23 C 5.075499 5.073333 2.792495 5.193700 6.529357 24 C 4.941010 5.523364 7.021052 5.352717 3.585949 25 C 5.612394 3.475148 4.082739 6.531265 6.171752 26 C 6.160049 6.702871 8.326527 6.588485 4.722506 27 C 5.225863 5.710049 7.008858 5.442157 4.126439 28 C 7.353918 7.816495 9.424267 7.674046 5.972483 29 C 6.587246 6.980408 8.277334 6.710036 5.511134 30 C 7.538295 7.938124 9.403704 7.727688 6.302803 31 C 8.919002 9.261750 10.705435 9.041689 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624529 34 H 2.746416 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191447 3.541561 1.090542 2.755588 36 H 2.171109 4.245534 2.704410 1.092563 3.447502 37 H 2.163678 4.706013 4.018102 1.092474 2.726290 38 H 3.224471 2.424237 2.713671 3.780688 3.754841 39 H 3.754624 3.880246 2.130405 3.633756 4.938849 40 H 5.160706 5.067992 3.424296 5.641650 6.474508 41 H 5.625669 5.706040 3.422494 5.392159 7.024246 42 H 4.987943 2.864166 3.752781 6.272076 5.569086 43 H 4.950316 5.421683 7.181548 5.813783 3.495956 44 H 6.467529 4.458257 4.880718 7.254565 7.021155 45 H 6.338566 6.920598 8.607334 6.861675 4.845970 46 H 4.582869 5.062862 6.147761 4.727691 3.726419 47 H 8.289246 8.742233 10.415551 8.629916 6.866063 48 H 7.054411 7.379916 8.513125 7.064596 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796699 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512199 4.146601 6.838989 4.231642 4.779692 22 C 6.655546 7.280631 1.367524 8.010965 8.550806 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900532 7.769770 1.475712 9.254052 9.142610 25 C 4.684386 4.172358 7.311614 5.295854 4.835211 26 C 9.124101 9.134303 2.510020 10.489377 10.501550 27 C 8.073702 7.529190 2.484021 9.380172 8.907315 28 C 10.313383 10.123057 3.780481 11.671352 11.503168 29 C 9.392484 8.694722 3.763646 10.680734 10.061195 30 C 10.434965 9.928169 4.269690 11.759688 11.305404 31 C 11.782697 11.147545 5.704853 13.092403 12.514317 32 H 2.751626 3.851080 4.310075 3.981716 4.821303 33 H 4.138235 4.472326 3.619664 5.461279 5.724294 34 H 2.923689 4.160112 4.698723 4.202662 5.157699 35 H 4.564429 3.834091 4.110046 5.586312 4.990229 36 H 3.375775 3.006455 5.356516 4.162737 3.855266 37 H 4.557378 4.631751 4.321667 5.525831 5.585500 38 H 3.997464 2.872396 4.913059 5.045467 4.186750 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413431 4.633231 7.090498 4.059968 5.146712 43 H 7.572832 8.317701 2.212357 8.917988 9.575038 44 H 5.568859 4.711392 8.037546 6.063858 5.265443 45 H 9.262022 9.535382 2.740327 10.627908 10.875472 46 H 7.296747 6.558385 2.673253 8.561053 7.928154 47 H 11.252745 11.158065 4.654797 12.618369 12.535892 48 H 9.717815 8.765438 4.630817 10.952218 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887817 0.000000 23 C 4.793423 8.844269 0.000000 24 C 7.842918 2.537896 9.783399 0.000000 25 C 2.091282 7.716057 5.337618 8.015677 0.000000 26 C 8.968587 3.031572 11.090636 1.400532 9.218909 27 C 7.911802 3.763490 9.721587 1.400280 7.722750 28 C 9.999030 4.411665 12.189179 2.421699 10.037899 29 C 9.059574 4.946481 10.951934 2.422017 8.677982 30 C 10.040964 5.207938 12.127687 2.794163 9.793569 31 C 11.272954 6.619145 13.399382 4.229348 10.874143 32 H 4.832724 4.221107 4.846569 5.693976 5.970464 33 H 3.238961 3.841563 6.110555 4.617362 3.884533 34 H 2.644533 4.519190 5.146457 5.957268 4.136237 35 H 6.343414 4.880604 5.735330 4.918561 6.513544 36 H 6.019898 5.791771 4.337561 6.413330 6.495715 37 H 6.910560 4.657014 5.955682 5.393442 7.551914 38 H 3.704681 5.656247 5.087382 5.588689 3.184518 39 H 4.595927 7.261579 3.369160 7.389755 4.182955 40 H 4.722141 8.516179 2.161388 9.973688 6.026411 41 H 5.584132 9.420612 2.144251 9.811965 5.309038 42 H 1.080325 6.935560 4.875527 8.213545 3.150641 43 H 7.626838 1.079885 9.814518 2.942679 8.520644 44 H 3.135540 8.553153 5.900936 8.605752 1.080410 45 H 9.184271 2.744566 11.344296 2.162199 9.659363 46 H 7.222023 4.025511 8.807306 2.146580 6.913821 47 H 10.899170 5.074819 13.184701 3.404353 11.000442 48 H 9.326952 5.884775 11.093185 3.404988 8.707421 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149326 8.073745 7.527794 8.391041 33 H 5.757489 4.828247 6.832121 6.066835 6.965439 34 H 7.023425 6.362527 8.230689 7.672611 8.517346 35 H 6.212377 4.762253 7.163737 5.942820 7.048788 36 H 7.669819 6.423032 8.738878 7.661710 8.736515 37 H 6.492506 5.654636 7.606946 6.901264 7.786393 38 H 6.948166 5.177808 7.789831 6.254148 7.489422 39 H 8.782793 6.971164 9.663795 8.044031 9.336561 40 H 11.151000 10.207376 12.381706 11.535196 12.558738 41 H 11.193709 9.449235 12.122570 10.524494 11.819400 42 H 9.270882 8.448441 10.383513 9.653828 10.558145 43 H 2.929466 4.299340 4.257898 5.300041 5.282892 44 H 9.812738 8.162285 10.524447 8.998414 10.153246 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279822 3.311406 0.000000 34 H 9.881649 2.593497 1.778245 0.000000 35 H 8.298133 3.058454 4.283797 4.731118 0.000000 36 H 10.024214 2.492584 4.743928 4.530577 1.775881 37 H 9.105289 2.474360 4.898116 4.856640 1.774419 38 H 8.656430 4.034875 2.572677 3.479113 3.481532 39 H 10.486968 4.306997 4.508512 4.617252 3.520161 40 H 13.918166 4.511761 6.141407 4.678062 6.461827 41 H 12.964754 5.797302 6.571437 6.157509 5.546186 42 H 11.838375 4.756444 3.632057 2.540605 6.742307 43 H 6.622807 5.156435 4.671925 5.293437 5.938706 44 H 11.138647 6.907504 4.774802 5.187903 7.120407 45 H 4.583630 6.828217 6.012138 7.076301 6.644650 46 H 4.597356 5.589821 4.283270 5.827568 3.960679 47 H 2.675805 8.947587 7.746678 9.088699 8.163814 48 H 2.675812 8.059963 6.517602 8.175680 6.188124 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815710 0.000000 39 H 3.152551 4.691472 2.393582 0.000000 40 H 4.970551 6.179398 6.022938 4.948347 0.000000 41 H 4.520242 6.286872 4.733698 2.493945 4.298062 42 H 6.245964 7.042929 4.522056 5.254038 4.318838 43 H 6.830350 5.623625 6.644735 8.319409 9.355927 44 H 7.183438 8.308053 3.708365 4.557550 6.825337 45 H 7.949728 6.655173 7.500103 9.294512 11.201764 46 H 5.631550 5.100196 4.219253 5.944308 9.440563 47 H 9.706806 8.492903 8.836091 10.724632 13.291464 48 H 7.932127 7.348975 6.309554 8.009295 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041872 0.000000 43 H 10.463816 7.606615 0.000000 44 H 5.539626 4.166563 9.360725 0.000000 45 H 11.637224 9.364665 2.295262 10.334919 0.000000 46 H 8.426104 7.827915 4.765975 7.323279 4.294920 47 H 13.175588 11.237051 4.714669 11.497245 2.454834 48 H 10.460060 10.014778 6.315973 8.904643 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291866066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870697213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3086 1660. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003472 -0.000002320 2 9 0.000000405 -0.000002317 -0.000000380 3 9 -0.000000296 0.000002059 0.000000494 4 8 -0.000000358 0.000001704 0.000000615 5 7 0.000000210 -0.000001057 0.000003298 6 7 0.000000049 -0.000000450 -0.000001674 7 7 0.000000147 0.000000750 0.000004162 8 7 0.000000257 -0.000000905 0.000005580 9 7 -0.000000290 0.000001948 -0.000000609 10 6 0.000000024 0.000000156 0.000000113 11 6 -0.000000003 -0.000000312 -0.000001677 12 6 0.000000293 -0.000001375 0.000001591 13 6 -0.000000088 0.000000672 0.000000195 14 6 -0.000000272 0.000001164 -0.000003073 15 6 0.000000153 -0.000001269 -0.000001867 16 6 0.000000075 -0.000000570 -0.000000093 17 6 -0.000000355 0.000002333 0.000000652 18 6 0.000000229 -0.000001593 -0.000001814 19 6 0.000000109 -0.000000192 0.000000131 20 6 -0.000000446 0.000002930 0.000000657 21 6 0.000000280 -0.000001536 0.000004247 22 6 0.000000487 -0.000003171 -0.000002103 23 6 -0.000000406 0.000001559 0.000000299 24 6 0.000000098 -0.000000747 -0.000001557 25 6 -0.000000090 0.000000670 0.000005548 26 6 0.000000299 -0.000001859 -0.000002030 27 6 -0.000000175 0.000000942 -0.000000811 28 6 0.000000170 -0.000001028 -0.000001712 29 6 -0.000000304 0.000001568 -0.000000599 30 6 -0.000000095 0.000000637 -0.000001071 31 6 -0.000000361 0.000001320 -0.000000690 32 1 0.000000210 -0.000001391 -0.000002171 33 1 0.000000284 -0.000001489 0.000001631 34 1 0.000000465 -0.000002546 0.000001091 35 1 -0.000000421 0.000002168 -0.000002715 36 1 -0.000000367 0.000001755 -0.000003049 37 1 -0.000000233 0.000000697 -0.000004421 38 1 -0.000000252 0.000001764 0.000001867 39 1 -0.000000571 0.000003413 0.000000802 40 1 0.000000178 -0.000001177 -0.000000198 41 1 -0.000000734 0.000004250 0.000000948 42 1 0.000000586 -0.000002889 0.000003711 43 1 0.000000708 -0.000004355 -0.000002314 44 1 -0.000000127 0.000001599 0.000006551 45 1 0.000000477 -0.000003037 -0.000002626 46 1 -0.000000287 0.000001600 -0.000000464 47 1 0.000000264 -0.000001797 -0.000002143 48 1 -0.000000498 0.000002871 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000068 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 100 138 139 161 DE= 7.23D-11 DEPred=-1.11D-11 R=-6.53D+00 Trust test=-6.53D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00273 0.00304 0.00449 0.00519 0.00614 Eigenvalues --- 0.00907 0.01022 0.01197 0.01531 0.01694 Eigenvalues --- 0.01758 0.01870 0.01997 0.02102 0.02116 Eigenvalues --- 0.02148 0.02166 0.02185 0.02202 0.02213 Eigenvalues --- 0.02219 0.02245 0.02256 0.02268 0.02281 Eigenvalues --- 0.02284 0.02308 0.02324 0.02371 0.02455 Eigenvalues --- 0.02539 0.02706 0.03594 0.03979 0.04635 Eigenvalues --- 0.04970 0.05286 0.05544 0.05611 0.05668 Eigenvalues --- 0.05822 0.06169 0.06759 0.06905 0.07072 Eigenvalues --- 0.08104 0.08368 0.08547 0.09348 0.12407 Eigenvalues --- 0.14547 0.15295 0.15657 0.15917 0.15960 Eigenvalues --- 0.15999 0.16000 0.16008 0.16009 0.16013 Eigenvalues --- 0.16048 0.16097 0.16230 0.16537 0.17254 Eigenvalues --- 0.18249 0.19413 0.21820 0.22027 0.22312 Eigenvalues --- 0.22902 0.23140 0.23259 0.23948 0.24236 Eigenvalues --- 0.24594 0.24834 0.24984 0.25082 0.25301 Eigenvalues --- 0.25887 0.26209 0.26587 0.27496 0.28056 Eigenvalues --- 0.29077 0.29707 0.30173 0.31879 0.32266 Eigenvalues --- 0.32772 0.33798 0.34510 0.34543 0.34588 Eigenvalues --- 0.34652 0.34846 0.35089 0.35154 0.35433 Eigenvalues --- 0.35492 0.35546 0.35621 0.35652 0.35723 Eigenvalues --- 0.35787 0.36040 0.36081 0.36265 0.37345 Eigenvalues --- 0.39257 0.40642 0.42218 0.42605 0.43126 Eigenvalues --- 0.43580 0.44050 0.45831 0.46271 0.46373 Eigenvalues --- 0.46786 0.46999 0.47625 0.47754 0.47894 Eigenvalues --- 0.48782 0.50310 0.50370 0.51972 0.52523 Eigenvalues --- 0.53369 0.54817 0.56246 0.59409 0.61597 Eigenvalues --- 0.65255 0.72838 1.30157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.16424221D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.72998584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87495 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00001 -0.00001 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 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2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09796 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 0.00000 0.00000 0.00001 0.00001 3.13895 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84315 0.00000 0.00000 0.00002 0.00002 -2.84312 D6 -0.75740 0.00000 0.00000 0.00003 0.00003 -0.75737 D7 1.35579 -0.00000 0.00000 0.00002 0.00002 1.35581 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03742 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 -0.00000 0.00000 -0.00003 -0.00003 -1.02798 D11 1.05839 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0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 -0.00001 -0.00001 -0.92114 D31 1.25055 -0.00000 0.00000 -0.00001 -0.00001 1.25054 D32 -2.98698 -0.00000 0.00000 -0.00001 -0.00001 -2.98699 D33 -2.99194 -0.00000 0.00000 -0.00001 -0.00001 -2.99195 D34 -0.82026 -0.00000 0.00000 -0.00001 -0.00001 -0.82027 D35 1.22539 -0.00000 0.00000 -0.00001 -0.00001 1.22538 D36 1.17490 0.00000 0.00000 -0.00001 -0.00001 1.17489 D37 -2.93661 0.00000 0.00000 -0.00001 -0.00001 -2.93662 D38 -0.89096 0.00000 0.00000 -0.00001 -0.00001 -0.89097 D39 1.23017 -0.00000 0.00000 -0.00001 -0.00001 1.23016 D40 -0.85397 -0.00000 0.00000 -0.00001 -0.00001 -0.85399 D41 -2.96117 -0.00000 0.00000 -0.00001 -0.00001 -2.96118 D42 -2.99822 0.00000 0.00000 -0.00001 -0.00001 -2.99823 D43 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D44 -0.90637 -0.00000 0.00000 -0.00001 -0.00001 -0.90639 D45 -0.88802 0.00000 0.00000 -0.00001 -0.00001 -0.88802 D46 -2.97216 0.00000 0.00000 -0.00001 -0.00001 -2.97217 D47 1.20383 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0.00000 -0.00001 -0.00001 -2.17097 D66 0.95997 -0.00000 0.00000 -0.00000 -0.00000 0.95997 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10475 D68 3.02619 -0.00000 0.00000 -0.00000 -0.00000 3.02619 D69 -0.00453 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D70 3.13088 -0.00000 0.00000 -0.00002 -0.00002 3.13087 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00002 0.00002 -3.13277 D74 0.01624 0.00000 0.00000 0.00001 0.00001 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00001 -0.00001 3.13841 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92634 -0.00000 0.00000 -0.00002 -0.00002 -2.92636 D90 0.21688 -0.00000 0.00000 -0.00002 -0.00002 0.21686 D91 0.22992 -0.00000 0.00000 -0.00002 -0.00002 0.22990 D92 -2.91005 -0.00000 0.00000 -0.00001 -0.00001 -2.91006 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14124 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00001 0.00001 -3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000036 0.000004 NO Predicted change in Energy=-3.955192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763187 -1.701340 2.596199 2 9 0 -3.549680 -0.999873 1.766522 3 9 0 -6.991868 -0.956790 -1.398967 4 8 0 -0.814821 0.236470 -1.265633 5 7 0 -2.119178 2.019113 0.700685 6 7 0 1.555772 -1.052706 0.249869 7 7 0 -1.848881 2.725765 -0.421565 8 7 0 -3.658775 3.572111 0.623455 9 7 0 8.633126 0.990357 -1.670495 10 6 0 -1.514143 -0.222383 -0.134577 11 6 0 -0.878715 -1.580872 0.288825 12 6 0 -1.367183 0.817499 1.004037 13 6 0 -2.998757 -0.433029 -0.467687 14 6 0 -0.818950 -2.561870 -0.886558 15 6 0 0.489501 -1.408420 0.897821 16 6 0 -3.943038 -0.806109 0.487339 17 6 0 -3.470911 -0.247458 -1.767007 18 6 0 2.659025 -0.984283 1.074839 19 6 0 -5.286137 -0.988399 0.208163 20 6 0 -4.810073 -0.419735 -2.100262 21 6 0 -3.203811 2.529722 1.300481 22 6 0 2.417589 -1.300397 2.383236 23 6 0 -5.695400 -0.787302 -1.100642 24 6 0 3.954071 -0.573991 0.498434 25 6 0 -2.799231 3.644575 -0.421983 26 6 0 5.152257 -0.726528 1.207357 27 6 0 3.990500 -0.017069 -0.785815 28 6 0 6.357682 -0.323819 0.655591 29 6 0 5.190528 0.387141 -1.349150 30 6 0 6.379738 0.236139 -0.627256 31 6 0 7.625930 0.652971 -1.204329 32 1 0 -1.530206 -1.997658 1.061680 33 1 0 -0.313033 1.081583 1.107547 34 1 0 -1.735218 0.429359 1.952619 35 1 0 -0.160322 -2.178879 -1.666820 36 1 0 -1.815103 -2.714652 -1.308495 37 1 0 -0.436398 -3.527089 -0.546697 38 1 0 -1.012678 1.183283 -1.366076 39 1 0 -2.758104 0.033372 -2.532435 40 1 0 -5.983040 -1.274870 0.985296 41 1 0 -5.163981 -0.273243 -3.113389 42 1 0 -3.613200 2.120588 2.212683 43 1 0 3.102505 -1.307221 3.218098 44 1 0 -2.866833 4.390551 -1.200594 45 1 0 5.152773 -1.174122 2.194920 46 1 0 3.064216 0.097031 -1.336148 47 1 0 7.280687 -0.446713 1.210508 48 1 0 5.210183 0.820006 -2.342851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755374 4.676626 0.000000 4 O 4.599887 4.266376 6.292659 0.000000 5 N 5.073733 3.506654 6.083391 2.957291 0.000000 6 N 2.560113 5.326224 8.705745 3.094904 4.810879 7 N 5.960625 4.643363 6.400534 2.824591 1.353464 8 N 7.159242 4.713973 5.975839 4.773178 2.188179 9 N 9.348040 12.813854 15.748192 9.486621 11.058611 10 C 3.851062 2.891726 5.669524 1.406728 2.467394 11 C 2.834488 3.107282 6.372501 2.392312 3.829918 12 C 3.663060 2.940666 6.368642 2.407094 1.449619 13 C 5.014801 2.369919 4.133588 2.419612 2.855127 14 C 3.920875 4.115283 6.398731 2.823902 5.019496 15 C 1.745048 4.151690 7.839011 3.014541 4.311851 16 C 5.234241 1.352251 3.588345 3.734384 3.369549 17 C 6.251314 3.613607 3.610504 2.745975 3.613037 18 C 2.534346 6.247134 9.962942 4.362987 5.656112 19 C 6.542577 2.333216 2.343797 4.864673 4.395149 20 C 7.400032 4.108183 2.353820 4.133915 4.586306 21 C 5.942881 3.576990 5.813102 4.189417 1.340487 22 C 1.715563 6.006575 10.146970 5.111231 5.867910 23 C 7.497696 3.587469 1.341101 4.989528 4.889797 24 C 3.981617 7.622054 11.115766 5.148894 6.606773 25 C 7.097819 5.188797 6.301210 4.032965 2.089254 26 C 4.705644 8.724167 12.422790 6.530626 7.789033 27 C 4.968937 8.020887 11.039540 4.835868 6.609379 28 C 6.079630 9.992348 13.521551 7.446464 8.794800 29 C 6.287200 9.382028 12.256402 6.007819 7.765112 30 C 6.759448 10.288403 13.446875 7.222825 8.784873 31 C 8.190485 11.681271 14.707455 8.451243 10.023101 32 H 2.775284 2.360223 6.080127 3.304466 4.075740 33 H 3.334515 3.904176 7.419193 2.568656 2.075250 34 H 3.346057 2.317241 6.386462 3.352832 2.059632 35 H 4.387965 4.966451 6.945162 2.534410 5.202436 36 H 4.787590 3.924914 5.467829 3.116333 5.151486 37 H 3.827553 4.629290 7.092742 3.850254 5.928581 38 H 5.212904 4.584290 6.350725 0.972466 2.488867 39 H 6.458452 4.491683 4.493320 2.328602 3.847657 40 H 6.948989 2.570443 2.608375 5.836208 5.085347 41 H 8.352854 5.191097 2.597623 4.752810 5.391928 42 H 5.822970 3.152836 5.824918 4.845566 2.128036 43 H 2.452448 6.815651 11.105695 6.150794 6.683400 44 H 8.043868 6.190858 6.756428 4.633721 3.130107 45 H 4.439308 8.714733 12.667105 7.041120 8.081507 46 H 4.898186 7.387379 10.111346 3.882183 5.891575 47 H 6.780269 10.858728 14.518105 8.493248 9.731273 48 H 7.108247 9.845512 12.366809 6.148300 8.026239 6 7 8 9 10 6 N 0.000000 7 N 5.130236 0.000000 8 N 6.979971 2.254792 0.000000 9 N 7.612546 10.697848 12.767870 0.000000 10 C 3.203375 2.980937 4.424053 10.334257 0.000000 11 C 2.491426 4.471353 5.864636 10.046157 1.558375 12 C 3.551070 2.430196 3.603349 10.353222 1.548998 13 C 4.652162 3.361892 4.203256 11.780215 1.536038 14 C 3.034526 5.407037 6.926072 10.127913 2.553814 15 C 1.297424 4.929533 6.487616 8.869555 2.546983 16 C 5.509457 4.205441 4.389549 12.885785 2.574305 17 C 5.475742 3.644345 4.509846 12.167548 2.548411 18 C 1.379284 6.027014 7.802504 6.864834 4.411180 19 C 6.842338 5.099637 4.859941 14.184171 3.864219 20 C 6.815259 4.634744 4.967792 13.523782 3.842658 21 C 6.049066 2.199935 1.323606 12.300790 3.533900 22 C 2.314159 6.502280 7.985008 7.766157 4.791661 23 C 7.380638 5.253427 5.111246 14.449619 4.328432 24 C 2.458209 6.738623 8.669557 5.389341 5.515949 25 C 6.440643 1.321884 1.355362 11.802646 4.085023 26 C 3.736025 7.974186 9.821076 4.831788 6.818786 27 C 2.841318 6.461748 8.566193 4.832344 5.546833 28 C 4.873831 8.820878 10.747498 3.509328 7.912034 29 C 4.223917 7.475483 9.609650 3.509789 6.841003 30 C 5.069627 8.599460 10.651982 2.595179 7.922520 31 C 6.470769 9.730428 11.798591 1.159993 9.244001 32 H 3.327947 4.961078 5.978727 10.940125 2.140769 33 H 2.963651 2.720358 4.198937 9.368009 2.164686 34 H 3.990800 3.305019 3.917096 10.997466 2.197733 35 H 2.808370 5.334550 7.110445 9.347128 2.829925 36 H 4.068583 5.512343 6.830443 11.091602 2.771293 37 H 3.275032 6.411626 7.883630 10.194436 3.500351 38 H 3.769331 1.992633 4.082470 9.652535 1.934930 39 H 5.246933 3.539977 4.826337 11.463808 2.713406 40 H 7.577855 5.922467 5.387612 15.027202 4.725768 41 H 7.554743 5.218223 5.569237 13.929781 4.711393 42 H 6.375006 3.227743 2.152822 12.896860 3.924944 43 H 3.356716 7.350398 8.732409 7.730781 5.807818 44 H 7.161866 2.101101 2.150388 12.001300 4.923954 45 H 4.091012 8.430793 10.131120 5.633761 7.126018 46 H 2.472397 5.646700 7.817597 5.650007 4.744172 47 H 5.836498 9.801902 11.669079 3.492053 8.899922 48 H 4.856333 7.560003 9.748409 3.492509 7.153993 11 12 13 14 15 11 C 0.000000 12 C 2.549964 0.000000 13 C 2.526744 2.528205 0.000000 14 C 1.532141 3.910888 3.075545 0.000000 15 C 1.507525 2.900565 3.870910 2.495295 0.000000 16 C 3.166977 3.088383 1.393891 3.837997 4.492069 17 C 3.567061 3.638474 1.394847 3.628304 4.912638 18 C 3.672784 4.411552 5.890141 4.293270 2.217670 19 C 4.447797 4.387810 2.448942 4.861068 5.831813 20 C 4.744635 4.798011 2.438513 4.689444 6.168589 21 C 4.829752 2.528396 3.456350 6.032827 5.414024 22 C 3.915461 4.551063 6.181981 4.770540 2.436318 23 C 5.075513 5.073315 2.792495 5.193717 6.529368 24 C 4.941009 5.523371 7.021045 5.352718 3.585949 25 C 5.612390 3.475147 4.082738 6.531255 6.171742 26 C 6.160051 6.702870 8.326520 6.588495 4.722508 27 C 5.225857 5.710065 7.008847 5.442147 4.126437 28 C 7.353920 7.816493 9.424257 7.674056 5.972485 29 C 6.587241 6.980421 8.277320 6.710028 5.511132 30 C 7.538294 7.938128 9.403691 7.727690 6.302803 31 C 8.918999 9.261751 10.705419 9.041691 7.719908 32 H 1.093369 2.820463 2.635085 2.149384 2.110277 33 H 2.842353 1.091645 3.462445 4.184155 2.624531 34 H 2.746422 1.088996 2.863236 4.224680 3.072362 35 H 2.167545 4.191453 3.541557 1.090542 2.755587 36 H 2.171109 4.245531 2.704404 1.092564 3.447503 37 H 2.163678 4.706016 4.018101 1.092474 2.726294 38 H 3.224469 2.424233 2.713683 3.780693 3.754823 39 H 3.754650 3.880225 2.130405 3.633801 4.938862 40 H 5.160702 5.067987 3.424296 5.641634 6.474510 41 H 5.625697 5.706013 3.422494 5.392206 7.024265 42 H 4.987930 2.864168 3.752717 6.272045 5.569104 43 H 4.950317 5.421680 7.181547 5.813790 3.495957 44 H 6.467525 4.458256 4.880725 7.254557 7.021139 45 H 6.338571 6.920591 8.607330 6.861692 4.845974 46 H 4.582859 5.062888 6.147749 4.727670 3.726414 47 H 8.289249 8.742227 10.415541 8.629930 6.866066 48 H 7.054404 7.379933 8.513109 7.064582 6.144321 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630546 6.796699 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756213 1.390717 8.135564 2.424631 0.000000 21 C 3.512181 4.146511 6.839005 4.231597 4.779584 22 C 6.655548 7.280634 1.367524 8.010972 8.550814 23 C 2.364912 2.384078 8.635273 1.385968 1.384972 24 C 7.900528 7.769763 1.475712 9.254050 9.142606 25 C 4.684415 4.172309 7.311591 5.295869 4.835155 26 C 9.124098 9.134297 2.510021 10.489377 10.501547 27 C 8.073694 7.529175 2.484021 9.380163 8.907300 28 C 10.313377 10.123045 3.780482 11.671348 11.503159 29 C 9.392474 8.694702 3.763646 10.680722 10.061175 30 C 10.434956 9.928151 4.269691 11.759679 11.305388 31 C 11.782686 11.147523 5.704853 13.092391 12.514295 32 H 2.751621 3.851105 4.310077 3.981722 4.821333 33 H 4.138234 4.472316 3.619668 5.461271 5.724279 34 H 2.923678 4.160088 4.698751 4.202640 5.157668 35 H 4.564411 3.834114 4.110045 5.586303 4.990256 36 H 3.375747 3.006490 5.356518 4.162724 3.855306 37 H 4.557356 4.631782 4.321676 5.525823 5.585539 38 H 3.997479 2.872399 4.913024 5.045481 4.186754 39 H 3.350795 1.082976 6.587362 3.865985 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839256 2.163306 8.902037 3.399864 1.083115 42 H 3.413380 4.633123 7.090538 4.059879 5.146576 43 H 7.572836 8.317702 2.212357 8.917997 9.575045 44 H 5.568896 4.711355 8.037509 6.063887 5.265400 45 H 9.262022 9.535381 2.740328 10.627913 10.875476 46 H 7.296738 6.558369 2.673252 8.561042 7.928137 47 H 11.252740 11.158054 4.654798 12.618367 12.535885 48 H 9.717803 8.765414 4.630817 10.952202 10.099572 21 22 23 24 25 21 C 0.000000 22 C 6.887837 0.000000 23 C 4.793334 8.844278 0.000000 24 C 7.842933 2.537897 9.783396 0.000000 25 C 2.091283 7.716035 5.337593 8.015644 0.000000 26 C 8.968596 3.031572 11.090637 1.400532 9.218864 27 C 7.911820 3.763491 9.721576 1.400280 7.722723 28 C 9.999036 4.411666 12.189174 2.421699 10.037847 29 C 9.059588 4.946482 10.951918 2.422017 8.677947 30 C 10.040971 5.207939 12.127674 2.794163 9.793520 31 C 11.272957 6.619146 13.399365 4.229348 10.874086 32 H 4.832717 4.221110 4.846591 5.693977 5.970467 33 H 3.238971 3.841549 6.110541 4.617371 3.884530 34 H 2.644537 4.519213 5.146427 5.957296 4.136239 35 H 6.343392 4.880605 5.735341 4.918558 6.513530 36 H 6.019861 5.791777 4.337578 6.413330 6.495705 37 H 6.910543 4.657028 5.955702 5.393451 7.551907 38 H 3.704658 5.656212 5.087391 5.588650 3.184500 39 H 4.595830 7.261581 3.369160 7.389747 4.182880 40 H 4.722115 8.516187 2.161388 9.973688 6.026442 41 H 5.584006 9.420623 2.144251 9.811962 5.308955 42 H 1.080325 6.935606 4.875398 8.213586 3.150642 43 H 7.626861 1.079885 9.814528 2.942680 8.520620 44 H 3.135541 8.553119 5.900927 8.605702 1.080410 45 H 9.184279 2.744566 11.344303 2.162199 9.659316 46 H 7.222047 4.025512 8.807292 2.146579 6.913810 47 H 10.899173 5.074820 13.184698 3.404353 11.000382 48 H 9.326966 5.884776 11.093163 3.404988 8.707390 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435185 32 H 6.803845 6.149323 8.073749 7.527791 8.391041 33 H 5.757484 4.828276 6.832119 6.066860 6.965450 34 H 7.023447 6.362560 8.230710 7.672641 8.517371 35 H 6.212383 4.762238 7.163742 5.942807 7.048786 36 H 7.669828 6.423019 8.738886 7.661700 8.736514 37 H 6.492528 5.654630 7.606968 6.901262 7.786404 38 H 6.948119 5.177773 7.789781 6.254110 7.489375 39 H 8.782785 6.971147 9.663780 8.044008 9.336540 40 H 11.151001 10.207370 12.381705 11.535187 12.558732 41 H 11.193708 9.449220 12.122561 10.524472 11.819381 42 H 9.270922 8.448480 10.383551 9.653865 10.558182 43 H 2.929466 4.299342 4.257898 5.300043 5.282893 44 H 9.812673 8.162241 10.524371 8.998357 10.153174 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279831 3.311396 0.000000 34 H 9.881671 2.593494 1.778245 0.000000 35 H 8.298131 3.058454 4.283812 4.731125 0.000000 36 H 10.024213 2.492585 4.743931 4.530569 1.775881 37 H 9.105302 2.474359 4.898122 4.856644 1.774419 38 H 8.656381 4.034876 2.572675 3.479110 3.481536 39 H 10.486941 4.307027 4.508502 4.617229 3.520202 40 H 13.918157 4.511761 6.141400 4.678044 6.461811 41 H 12.964729 5.797338 6.571420 6.157475 5.546226 42 H 11.838408 4.756430 3.632074 2.540611 6.742279 43 H 6.622808 5.156438 4.671906 5.293460 5.938708 44 H 11.138564 6.907509 4.774797 5.187904 7.120392 45 H 4.583630 6.828225 6.012122 7.076318 6.644663 46 H 4.597356 5.589814 4.283316 5.827607 3.960651 47 H 2.675806 8.947593 7.746668 9.088717 8.163824 48 H 2.675811 8.059957 6.517636 8.175712 6.188106 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980089 4.815712 0.000000 39 H 3.152605 4.691519 2.393575 0.000000 40 H 4.970528 6.179379 6.022954 4.948347 0.000000 41 H 4.520299 6.286928 4.733698 2.493946 4.298062 42 H 6.245911 7.042905 4.522032 5.253932 4.318768 43 H 6.830357 5.623641 6.644696 8.319409 9.355938 44 H 7.183432 8.308046 3.708348 4.557481 6.825383 45 H 7.949745 6.655205 7.500055 9.294509 11.201771 46 H 5.631526 5.100175 4.219230 5.944289 9.440554 47 H 9.706819 8.492932 8.836038 10.724618 13.291464 48 H 7.932109 7.348965 6.309521 8.009266 11.863950 41 42 43 44 45 41 H 0.000000 42 H 6.041721 0.000000 43 H 10.463825 7.606670 0.000000 44 H 5.539553 4.166564 9.360686 0.000000 45 H 11.637231 9.364705 2.295257 10.334853 0.000000 46 H 8.426086 7.827954 4.765978 7.323253 4.294920 47 H 13.175581 11.237089 4.714668 11.497161 2.454834 48 H 10.460029 10.014814 6.315976 8.904591 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627182 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9310315959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8889146135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2403 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000665 -0.000003615 -0.000002219 2 9 0.000000419 -0.000002244 -0.000000290 3 9 -0.000000248 0.000001914 0.000000457 4 8 -0.000000187 0.000001487 0.000000792 5 7 0.000000270 -0.000000567 0.000003138 6 7 0.000000132 -0.000000421 -0.000001821 7 7 -0.000000178 0.000000279 0.000003965 8 7 -0.000000017 -0.000000563 0.000006136 9 7 -0.000000354 0.000001980 -0.000000410 10 6 -0.000000015 0.000000200 -0.000000054 11 6 -0.000000004 -0.000000310 -0.000001889 12 6 0.000000223 -0.000001419 0.000001482 13 6 0.000000059 0.000000768 0.000000472 14 6 -0.000000187 0.000001192 -0.000002995 15 6 0.000000187 -0.000001136 -0.000001789 16 6 -0.000000249 -0.000000573 -0.000000020 17 6 -0.000000533 0.000002424 0.000000389 18 6 0.000000323 -0.000001644 -0.000001862 19 6 0.000000056 -0.000000153 -0.000000058 20 6 -0.000000646 0.000002801 0.000000755 21 6 0.000000226 -0.000001557 0.000003990 22 6 0.000000338 -0.000003118 -0.000002179 23 6 -0.000000126 0.000001622 0.000000367 24 6 0.000000117 -0.000000759 -0.000001435 25 6 0.000000394 0.000000265 0.000005638 26 6 0.000000156 -0.000001838 -0.000001995 27 6 -0.000000107 0.000000882 -0.000000729 28 6 0.000000165 -0.000001115 -0.000001814 29 6 -0.000000286 0.000001715 -0.000000703 30 6 -0.000000239 0.000000635 -0.000000881 31 6 -0.000000172 0.000001200 -0.000001075 32 1 0.000000114 -0.000001372 -0.000002092 33 1 0.000000371 -0.000001535 0.000001587 34 1 0.000000489 -0.000002580 0.000001146 35 1 -0.000000426 0.000002149 -0.000002768 36 1 -0.000000339 0.000001739 -0.000003048 37 1 -0.000000215 0.000000725 -0.000004438 38 1 -0.000000367 0.000001860 0.000001980 39 1 -0.000000593 0.000003387 0.000000733 40 1 0.000000216 -0.000001146 -0.000000214 41 1 -0.000000618 0.000004149 0.000000948 42 1 0.000000756 -0.000002765 0.000003723 43 1 0.000000668 -0.000004359 -0.000002276 44 1 -0.000000177 0.000001700 0.000006564 45 1 0.000000507 -0.000003037 -0.000002641 46 1 -0.000000327 0.000001693 -0.000000500 47 1 0.000000285 -0.000001852 -0.000002099 48 1 -0.000000526 0.000002914 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000124 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 100 138 139 162 DE= 1.05D-11 DEPred=-3.96D-11 R=-2.64D-01 Trust test=-2.64D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00301 0.00382 0.00437 0.00483 0.00632 Eigenvalues --- 0.00905 0.01019 0.01198 0.01545 0.01687 Eigenvalues --- 0.01778 0.01871 0.01996 0.02102 0.02117 Eigenvalues --- 0.02149 0.02165 0.02193 0.02202 0.02214 Eigenvalues --- 0.02225 0.02245 0.02256 0.02268 0.02284 Eigenvalues --- 0.02285 0.02314 0.02336 0.02384 0.02473 Eigenvalues --- 0.02540 0.02703 0.03603 0.03982 0.04588 Eigenvalues --- 0.04969 0.05286 0.05545 0.05611 0.05662 Eigenvalues --- 0.05826 0.06058 0.06763 0.06919 0.07084 Eigenvalues --- 0.08039 0.08433 0.08558 0.09352 0.12452 Eigenvalues --- 0.14558 0.15292 0.15724 0.15939 0.15960 Eigenvalues --- 0.15999 0.16001 0.16008 0.16011 0.16014 Eigenvalues --- 0.16047 0.16102 0.16261 0.16543 0.17311 Eigenvalues --- 0.18406 0.19407 0.21793 0.22050 0.22293 Eigenvalues --- 0.22909 0.23125 0.23247 0.23969 0.24241 Eigenvalues --- 0.24574 0.24831 0.24977 0.25064 0.25298 Eigenvalues --- 0.25888 0.26200 0.26600 0.27466 0.27906 Eigenvalues --- 0.29078 0.29700 0.30224 0.31875 0.32303 Eigenvalues --- 0.32781 0.33789 0.34510 0.34557 0.34590 Eigenvalues --- 0.34652 0.34877 0.35094 0.35179 0.35446 Eigenvalues --- 0.35492 0.35546 0.35621 0.35652 0.35724 Eigenvalues --- 0.35789 0.36045 0.36084 0.36286 0.37389 Eigenvalues --- 0.39370 0.40664 0.42217 0.42609 0.43126 Eigenvalues --- 0.43590 0.44047 0.45892 0.46296 0.46616 Eigenvalues --- 0.46818 0.47053 0.47628 0.47763 0.47958 Eigenvalues --- 0.48850 0.50293 0.50373 0.52065 0.52527 Eigenvalues --- 0.53431 0.54846 0.56250 0.60339 0.61750 Eigenvalues --- 0.65611 0.74675 1.30573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.73584844D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.00728420D-03 Quartic linear search produced a step of -0.52004. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87495 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87429 -0.00000 -0.00000 0.00000 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2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 -0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.127996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701329 2.596195 2 9 0 -3.549685 -0.999846 1.766525 3 9 0 -6.991864 -0.956835 -1.398975 4 8 0 -0.814828 0.236480 -1.265639 5 7 0 -2.119183 2.019121 0.700687 6 7 0 1.555772 -1.052696 0.249866 7 7 0 -1.848907 2.725766 -0.421573 8 7 0 -3.658771 3.572130 0.623489 9 7 0 8.633141 0.990328 -1.670488 10 6 0 -1.514147 -0.222374 -0.134582 11 6 0 -0.878716 -1.580862 0.288820 12 6 0 -1.367183 0.817508 1.004031 13 6 0 -2.998760 -0.433025 -0.467690 14 6 0 -0.818947 -2.561859 -0.886564 15 6 0 0.489500 -1.408409 0.897817 16 6 0 -3.943042 -0.806099 0.487339 17 6 0 -3.470913 -0.247475 -1.767014 18 6 0 2.659024 -0.984276 1.074837 19 6 0 -5.286138 -0.988404 0.208161 20 6 0 -4.810073 -0.419768 -2.100270 21 6 0 -3.203798 2.529739 1.300507 22 6 0 2.417585 -1.300387 2.383234 23 6 0 -5.695399 -0.787330 -1.100648 24 6 0 3.954072 -0.573988 0.498434 25 6 0 -2.799251 3.644582 -0.421970 26 6 0 5.152258 -0.726542 1.207354 27 6 0 3.990504 -0.017055 -0.785810 28 6 0 6.357685 -0.323841 0.655589 29 6 0 5.190535 0.387148 -1.349144 30 6 0 6.379745 0.236127 -0.627253 31 6 0 7.625941 0.652949 -1.204326 32 1 0 -1.530207 -1.997650 1.061674 33 1 0 -0.313032 1.081593 1.107533 34 1 0 -1.735210 0.429366 1.952616 35 1 0 -0.160318 -2.178868 -1.666825 36 1 0 -1.815100 -2.714644 -1.308502 37 1 0 -0.436394 -3.527078 -0.546703 38 1 0 -1.012694 1.183290 -1.366085 39 1 0 -2.758106 0.033350 -2.532443 40 1 0 -5.983041 -1.274872 0.985296 41 1 0 -5.163978 -0.273294 -3.113400 42 1 0 -3.613166 2.120612 2.212721 43 1 0 3.102500 -1.307212 3.218097 44 1 0 -2.866867 4.390557 -1.200582 45 1 0 5.152771 -1.174144 2.194913 46 1 0 3.064220 0.097059 -1.336140 47 1 0 7.280690 -0.446748 1.210504 48 1 0 5.210193 0.820021 -2.342841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755364 4.676626 0.000000 4 O 4.599889 4.266376 6.292659 0.000000 5 N 5.073729 3.506637 6.083413 2.957294 0.000000 6 N 2.560114 5.326231 8.705741 3.094910 4.810882 7 N 5.960630 4.643339 6.400536 2.824591 1.353464 8 N 7.159232 4.713957 5.975901 4.773193 2.188179 9 N 9.348040 12.813863 15.748204 9.486638 11.058632 10 C 3.851062 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107293 6.372491 2.392312 3.829918 12 C 3.663056 2.940660 6.368655 2.407093 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855132 14 C 3.920874 4.115300 6.398716 2.823901 5.019497 15 C 1.745048 4.151697 7.839003 3.014544 4.311850 16 C 5.234239 1.352251 3.588345 3.734385 3.369547 17 C 6.251308 3.613608 3.610504 2.745975 3.613056 18 C 2.534346 6.247139 9.962938 4.362994 5.656115 19 C 6.542572 2.333216 2.343797 4.864673 4.395156 20 C 7.400024 4.108183 2.353820 4.133915 4.586330 21 C 5.942868 3.576979 5.813161 4.189430 1.340487 22 C 1.715562 6.006577 10.146963 5.111235 5.867909 23 C 7.497687 3.587469 1.341101 4.989528 4.889815 24 C 3.981617 7.622059 11.115766 5.148905 6.606780 25 C 7.097818 5.188774 6.301237 4.032974 2.089253 26 C 4.705643 8.724172 12.422789 6.530637 7.789045 27 C 4.968937 8.020894 11.039545 4.835879 6.609384 28 C 6.079629 9.992354 13.521552 7.446477 8.794816 29 C 6.287200 9.382035 12.256411 6.007832 7.765122 30 C 6.759447 10.288410 13.446882 7.222839 8.784888 31 C 8.190484 11.681280 14.707464 8.451259 10.023120 32 H 2.775282 2.360237 6.080114 3.304466 4.075739 33 H 3.334517 3.904174 7.419203 2.568650 2.075250 34 H 3.346046 2.317239 6.386480 3.352832 2.059631 35 H 4.387964 4.966466 6.945151 2.534411 5.202439 36 H 4.787589 3.924935 5.467812 3.116330 5.151489 37 H 3.827551 4.629309 7.092721 3.850253 5.928581 38 H 5.212910 4.584283 6.350724 0.972466 2.488871 39 H 6.458445 4.491683 4.493319 2.328602 3.847680 40 H 6.948985 2.570443 2.608375 5.836208 5.085350 41 H 8.352843 5.191097 2.597624 4.752810 5.391957 42 H 5.822947 3.152837 5.825001 4.845580 2.128035 43 H 2.452447 6.815651 11.105688 6.150799 6.683398 44 H 8.043870 6.190832 6.756446 4.633730 3.130106 45 H 4.439306 8.714737 12.667099 7.041130 8.081520 46 H 4.898187 7.387386 10.111353 3.882193 5.891575 47 H 6.780267 10.858734 14.518105 8.493262 9.731292 48 H 7.108247 9.845520 12.366822 6.148313 8.026248 6 7 8 9 10 6 N 0.000000 7 N 5.130248 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612546 10.697891 12.767894 0.000000 10 C 3.203379 2.980932 4.424064 10.334268 0.000000 11 C 2.491426 4.471351 5.864643 10.046159 1.558375 12 C 3.551069 2.430196 3.603349 10.353232 1.548997 13 C 4.652165 3.361882 4.203278 11.780228 1.536037 14 C 3.034524 5.407034 6.926087 10.127909 2.553815 15 C 1.297424 4.929538 6.487617 8.869556 2.546984 16 C 5.509460 4.205424 4.389560 12.885796 2.574306 17 C 5.475741 3.644348 4.509897 12.167563 2.548410 18 C 1.379284 6.027030 7.802504 6.864834 4.411184 19 C 6.842339 5.099625 4.859968 14.184182 3.864219 20 C 6.815255 4.634750 4.967857 13.523796 3.842658 21 C 6.049065 2.199935 1.323605 12.300802 3.533911 22 C 2.314160 6.502292 7.985000 7.766156 4.791662 23 C 7.380635 5.253426 5.111300 14.449631 4.328432 24 C 2.458209 6.738647 8.669562 5.389341 5.515955 25 C 6.440653 1.321884 1.355362 11.802688 4.085026 26 C 3.736024 7.974218 9.821085 4.831787 6.818792 27 C 2.841320 6.461769 8.566199 4.832345 5.546840 28 C 4.873830 8.820915 10.747511 3.509327 7.912042 29 C 4.223918 7.475511 9.609662 3.509790 6.841011 30 C 5.069627 8.599495 10.651998 2.595179 7.922529 31 C 6.470769 9.730469 11.798611 1.159993 9.244011 32 H 3.327947 4.961073 5.978732 10.940126 2.140769 33 H 2.963648 2.720365 4.198933 9.368017 2.164684 34 H 3.990793 3.305019 3.917094 10.997466 2.197734 35 H 2.808368 5.334549 7.110462 9.347125 2.829927 36 H 4.068581 5.512336 6.830464 11.091600 2.771294 37 H 3.275029 6.411623 7.883642 10.194426 3.500352 38 H 3.769343 1.992633 4.082485 9.652566 1.934928 39 H 5.246930 3.539989 4.826393 11.463825 2.713405 40 H 7.577857 5.922452 5.387630 15.027212 4.725769 41 H 7.554738 5.218236 5.569315 13.929796 4.711392 42 H 6.374998 3.227743 2.152822 12.896856 3.924959 43 H 3.356717 7.350411 8.732396 7.730779 5.807819 44 H 7.161881 2.101101 2.150388 12.001356 4.923956 45 H 4.091010 8.430824 10.131128 5.633759 7.126023 46 H 2.472401 5.646712 7.817600 5.650008 4.744178 47 H 5.836497 9.801942 11.669095 3.492052 8.899930 48 H 4.856335 7.560029 9.748422 3.492511 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528208 0.000000 14 C 1.532140 3.910887 3.075545 0.000000 15 C 1.507525 2.900562 3.870910 2.495295 0.000000 16 C 3.166980 3.088384 1.393891 3.838004 4.492070 17 C 3.567052 3.638483 1.394848 3.628290 4.912633 18 C 3.672784 4.411551 5.890143 4.293267 2.217670 19 C 4.447795 4.387816 2.448942 4.861067 5.831811 20 C 4.744624 4.798023 2.438513 4.689426 6.168582 21 C 4.829758 2.528396 3.456375 6.032840 5.414021 22 C 3.915461 4.551060 6.181980 4.770538 2.436318 23 C 5.075505 5.073325 2.792495 5.193705 6.529362 24 C 4.941009 5.523373 7.021050 5.352716 3.585949 25 C 5.612393 3.475147 4.082741 6.531261 6.171746 26 C 6.160049 6.702876 8.326525 6.588488 4.722507 27 C 5.225861 5.710065 7.008855 5.442150 4.126439 28 C 7.353919 7.816501 9.424264 7.674048 5.972484 29 C 6.587244 6.980423 8.277330 6.710029 5.511133 30 C 7.538295 7.938135 9.403700 7.727686 6.302803 31 C 8.919001 9.261760 10.705430 9.041686 7.719909 32 H 1.093369 2.820463 2.635082 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184151 2.624528 34 H 2.746420 1.088996 2.863243 4.224679 3.072353 35 H 2.167545 4.191451 3.541559 1.090542 2.755586 36 H 2.171109 4.245531 2.704404 1.092563 3.447502 37 H 2.163678 4.706014 4.018100 1.092474 2.726293 38 H 3.224469 2.424234 2.713678 3.780691 3.754830 39 H 3.754639 3.880235 2.130405 3.633781 4.938856 40 H 5.160702 5.067992 3.424296 5.641637 6.474509 41 H 5.625683 5.706027 3.422494 5.392182 7.024255 42 H 4.987938 2.864167 3.752754 6.272062 5.569096 43 H 4.950316 5.421678 7.181546 5.813788 3.495957 44 H 6.467527 4.458257 4.880724 7.254562 7.021146 45 H 6.338568 6.920598 8.607332 6.861681 4.845971 46 H 4.582866 5.062883 6.147758 4.727679 3.726417 47 H 8.289247 8.742236 10.415547 8.629920 6.866064 48 H 7.054409 7.379935 8.513121 7.064586 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796699 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135562 2.424631 0.000000 21 C 3.512199 4.146558 6.838999 4.231630 4.779643 22 C 6.655547 7.280631 1.367524 8.010969 8.550809 23 C 2.364912 2.384077 8.635271 1.385968 1.384972 24 C 7.900532 7.769766 1.475712 9.254052 9.142608 25 C 4.684407 4.172335 7.311602 5.295870 4.835187 26 C 9.124102 9.134300 2.510021 10.489379 10.501548 27 C 8.073701 7.529183 2.484021 9.380169 8.907308 28 C 10.313383 10.123052 3.780481 11.671352 11.503164 29 C 9.392483 8.694713 3.763646 10.680731 10.061185 30 C 10.434964 9.928161 4.269691 11.759686 11.305396 31 C 11.782695 11.147535 5.704853 13.092400 12.514306 32 H 2.751623 3.851095 4.310076 3.981718 4.821320 33 H 4.138236 4.472321 3.619668 5.461276 5.724287 34 H 2.923685 4.160099 4.698741 4.202652 5.157683 35 H 4.564418 3.834104 4.110043 5.586305 4.990242 36 H 3.375756 3.006472 5.356516 4.162725 3.855284 37 H 4.557362 4.631766 4.321672 5.525821 5.585518 38 H 3.997473 2.872398 4.913039 5.045476 4.186754 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902033 3.399864 1.083115 42 H 3.413415 4.633181 7.090520 4.059936 5.146650 43 H 7.572834 8.317700 2.212357 8.917993 9.575040 44 H 5.568884 4.711375 8.037526 6.063881 5.265426 45 H 9.262023 9.535382 2.740327 10.627911 10.875474 46 H 7.296745 6.558378 2.673252 8.561050 7.928145 47 H 11.252745 11.158060 4.654798 12.618370 12.535888 48 H 9.717813 8.765428 4.630817 10.952213 10.099586 21 22 23 24 25 21 C 0.000000 22 C 6.887823 0.000000 23 C 4.793387 8.844273 0.000000 24 C 7.842930 2.537897 9.783398 0.000000 25 C 2.091282 7.716040 5.337614 8.015663 0.000000 26 C 8.968596 3.031572 11.090637 1.400532 9.218890 27 C 7.911818 3.763490 9.721582 1.400280 7.722742 28 C 9.999040 4.411665 12.189177 2.421699 10.037878 29 C 9.059590 4.946481 10.951927 2.422017 8.677973 30 C 10.040976 5.207938 12.127681 2.794163 9.793553 31 C 11.272966 6.619145 13.399374 4.229348 10.874124 32 H 4.832722 4.221108 4.846580 5.693976 5.970466 33 H 3.238965 3.841550 6.110549 4.617372 3.884531 34 H 2.644535 4.519202 5.146442 5.957289 4.136237 35 H 6.343406 4.880603 5.735334 4.918556 6.513540 36 H 6.019881 5.791775 4.337565 6.413328 6.495710 37 H 6.910553 4.657025 5.955687 5.393445 7.551911 38 H 3.704669 5.656223 5.087389 5.588669 3.184509 39 H 4.595879 7.261578 3.369160 7.389751 4.182916 40 H 4.722140 8.516184 2.161388 9.973690 6.026437 41 H 5.584073 9.420616 2.144251 9.811962 5.309000 42 H 1.080325 6.935580 4.875473 8.213571 3.150641 43 H 7.626843 1.079885 9.814523 2.942679 8.520623 44 H 3.135540 8.553129 5.900940 8.605729 1.080410 45 H 9.184278 2.744566 11.344300 2.162199 9.659340 46 H 7.222042 4.025511 8.807300 2.146580 6.913821 47 H 10.899178 5.074819 13.184700 3.404353 11.000417 48 H 9.326970 5.884775 11.093176 3.404988 8.707416 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803842 6.149325 8.073746 7.527793 8.391041 33 H 5.757492 4.828271 6.832127 6.066858 6.965454 34 H 7.023443 6.362552 8.230708 7.672636 8.517368 35 H 6.212376 4.762242 7.163735 5.942809 7.048782 36 H 7.669821 6.423023 8.738879 7.661702 8.736511 37 H 6.492515 5.654632 7.606954 6.901261 7.786395 38 H 6.948142 5.177793 7.789807 6.254133 7.489402 39 H 8.782789 6.971155 9.663787 8.044020 9.336551 40 H 11.151002 10.207376 12.381708 11.535194 12.558738 41 H 11.193707 9.449226 12.122564 10.524482 11.819389 42 H 9.270907 8.448468 10.383539 9.653856 10.558172 43 H 2.929466 4.299340 4.257898 5.300041 5.282892 44 H 9.812707 8.162268 10.524413 8.998393 10.153217 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279838 3.311397 0.000000 34 H 9.881671 2.593494 1.778245 0.000000 35 H 8.298127 3.058454 4.283805 4.731123 0.000000 36 H 10.024209 2.492585 4.743927 4.530571 1.775881 37 H 9.105292 2.474359 4.898118 4.856642 1.774419 38 H 8.656410 4.034875 2.572675 3.479111 3.481536 39 H 10.486955 4.307015 4.508506 4.617240 3.520185 40 H 13.918165 4.511760 6.141406 4.678055 6.461815 41 H 12.964741 5.797322 6.571429 6.157492 5.546206 42 H 11.838402 4.756439 3.632064 2.540608 6.742297 43 H 6.622807 5.156436 4.671908 5.293447 5.938706 44 H 11.138615 6.907507 4.774800 5.187903 7.120402 45 H 4.583630 6.828219 6.012133 7.076315 6.644652 46 H 4.597356 5.589819 4.283302 5.827596 3.960662 47 H 2.675805 8.947589 7.746680 9.088717 8.163815 48 H 2.675811 8.059961 6.517631 8.175707 6.188111 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980083 4.815712 0.000000 39 H 3.152580 4.691499 2.393578 0.000000 40 H 4.970532 6.179380 6.022948 4.948347 0.000000 41 H 4.520269 6.286899 4.733699 2.493945 4.298062 42 H 6.245940 7.042919 4.522044 5.253987 4.318818 43 H 6.830355 5.623637 6.644708 8.319406 9.355934 44 H 7.183435 8.308050 3.708357 4.557514 6.825370 45 H 7.949734 6.655188 7.500078 9.294510 11.201769 46 H 5.631536 5.100185 4.219244 5.944298 9.440561 47 H 9.706809 8.492915 8.836066 10.724625 13.291466 48 H 7.932115 7.348968 6.309543 8.009281 11.863960 41 42 43 44 45 41 H 0.000000 42 H 6.041802 0.000000 43 H 10.463819 7.606637 0.000000 44 H 5.539594 4.166563 9.360696 0.000000 45 H 11.637226 9.364688 2.295261 10.334886 0.000000 46 H 8.426094 7.827942 4.765975 7.323271 4.294920 47 H 13.175584 11.237077 4.714669 11.497207 2.454834 48 H 10.460044 10.014806 6.315973 8.904627 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9297889740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8876720578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.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 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3432 459. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000590 -0.000003472 -0.000002262 2 9 0.000000405 -0.000002240 -0.000000372 3 9 -0.000000326 0.000001981 0.000000464 4 8 -0.000000263 0.000001697 0.000000661 5 7 0.000000211 -0.000000958 0.000003182 6 7 0.000000060 -0.000000475 -0.000001650 7 7 -0.000000095 0.000000594 0.000004216 8 7 0.000000193 -0.000000761 0.000005692 9 7 -0.000000408 0.000001897 -0.000000516 10 6 -0.000000036 0.000000220 0.000000131 11 6 0.000000023 -0.000000436 -0.000001830 12 6 0.000000256 -0.000001301 0.000001551 13 6 -0.000000059 0.000000761 0.000000312 14 6 -0.000000251 0.000001173 -0.000003035 15 6 0.000000173 -0.000001206 -0.000001853 16 6 0.000000027 -0.000000544 -0.000000025 17 6 -0.000000396 0.000002332 0.000000527 18 6 0.000000275 -0.000001512 -0.000001787 19 6 0.000000037 -0.000000171 -0.000000005 20 6 -0.000000543 0.000002844 0.000000699 21 6 0.000000407 -0.000001635 0.000004229 22 6 0.000000487 -0.000003199 -0.000002186 23 6 -0.000000230 0.000001573 0.000000379 24 6 0.000000095 -0.000000793 -0.000001532 25 6 0.000000142 0.000000584 0.000005465 26 6 0.000000201 -0.000001763 -0.000002033 27 6 -0.000000173 0.000000851 -0.000000745 28 6 0.000000154 -0.000001067 -0.000001736 29 6 -0.000000338 0.000001590 -0.000000640 30 6 -0.000000222 0.000000570 -0.000000953 31 6 -0.000000042 0.000001402 -0.000000909 32 1 0.000000157 -0.000001411 -0.000002147 33 1 0.000000310 -0.000001473 0.000001625 34 1 0.000000472 -0.000002587 0.000001073 35 1 -0.000000441 0.000002169 -0.000002723 36 1 -0.000000371 0.000001726 -0.000003054 37 1 -0.000000206 0.000000703 -0.000004434 38 1 -0.000000314 0.000001789 0.000001882 39 1 -0.000000577 0.000003416 0.000000796 40 1 0.000000204 -0.000001162 -0.000000194 41 1 -0.000000689 0.000004212 0.000000948 42 1 0.000000580 -0.000002888 0.000003745 43 1 0.000000703 -0.000004355 -0.000002309 44 1 -0.000000159 0.000001653 0.000006575 45 1 0.000000482 -0.000003032 -0.000002596 46 1 -0.000000295 0.000001628 -0.000000481 47 1 0.000000283 -0.000001802 -0.000002129 48 1 -0.000000494 0.000002884 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006575 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000052 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 100 138 139 163 DE= -7.05D-11 DEPred=-5.13D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00250 0.00306 0.00439 0.00458 0.00617 Eigenvalues --- 0.00898 0.01011 0.01198 0.01553 0.01637 Eigenvalues --- 0.01777 0.01872 0.01996 0.02101 0.02117 Eigenvalues --- 0.02149 0.02165 0.02194 0.02202 0.02213 Eigenvalues --- 0.02224 0.02246 0.02256 0.02268 0.02279 Eigenvalues --- 0.02284 0.02306 0.02329 0.02427 0.02479 Eigenvalues --- 0.02538 0.02696 0.03572 0.03981 0.04624 Eigenvalues --- 0.04972 0.05272 0.05544 0.05611 0.05662 Eigenvalues --- 0.05829 0.06033 0.06752 0.06916 0.07094 Eigenvalues --- 0.08011 0.08435 0.08594 0.09354 0.12458 Eigenvalues --- 0.14556 0.15302 0.15758 0.15938 0.15958 Eigenvalues --- 0.15999 0.16001 0.16008 0.16012 0.16014 Eigenvalues --- 0.16047 0.16102 0.16261 0.16536 0.17306 Eigenvalues --- 0.18453 0.19341 0.21768 0.22073 0.22220 Eigenvalues --- 0.22913 0.23086 0.23237 0.23963 0.24233 Eigenvalues --- 0.24551 0.24828 0.24969 0.25052 0.25300 Eigenvalues --- 0.25887 0.26170 0.26590 0.27457 0.27875 Eigenvalues --- 0.29080 0.29719 0.30230 0.31874 0.32306 Eigenvalues --- 0.32789 0.33786 0.34510 0.34564 0.34593 Eigenvalues --- 0.34652 0.34899 0.35105 0.35186 0.35450 Eigenvalues --- 0.35493 0.35546 0.35620 0.35652 0.35724 Eigenvalues --- 0.35787 0.36043 0.36083 0.36294 0.37390 Eigenvalues --- 0.39402 0.40648 0.42243 0.42609 0.43127 Eigenvalues --- 0.43570 0.44059 0.45888 0.46280 0.46710 Eigenvalues --- 0.46858 0.47067 0.47631 0.47763 0.47977 Eigenvalues --- 0.48902 0.50294 0.50385 0.52091 0.52539 Eigenvalues --- 0.53439 0.54850 0.56252 0.60439 0.61836 Eigenvalues --- 0.65725 0.74567 1.30534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.72302551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89604 0.10396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.149171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763183 -1.701308 2.596198 2 9 0 -3.549691 -0.999849 1.766519 3 9 0 -6.991856 -0.956852 -1.398995 4 8 0 -0.814827 0.236497 -1.265630 5 7 0 -2.119199 2.019121 0.700700 6 7 0 1.555775 -1.052691 0.249865 7 7 0 -1.848925 2.725773 -0.421556 8 7 0 -3.658788 3.572129 0.623512 9 7 0 8.633152 0.990291 -1.670504 10 6 0 -1.514148 -0.222366 -0.134578 11 6 0 -0.878713 -1.580854 0.288820 12 6 0 -1.367194 0.817511 1.004041 13 6 0 -2.998760 -0.433022 -0.467692 14 6 0 -0.818942 -2.561847 -0.886567 15 6 0 0.489502 -1.408399 0.897817 16 6 0 -3.943043 -0.806102 0.487332 17 6 0 -3.470908 -0.247473 -1.767018 18 6 0 2.659027 -0.984267 1.074837 19 6 0 -5.286137 -0.988414 0.208148 20 6 0 -4.810065 -0.419772 -2.100280 21 6 0 -3.203814 2.529735 1.300524 22 6 0 2.417586 -1.300370 2.383236 23 6 0 -5.695394 -0.787340 -1.100662 24 6 0 3.954077 -0.573987 0.498432 25 6 0 -2.799270 3.644588 -0.421947 26 6 0 5.152260 -0.726527 1.207359 27 6 0 3.990513 -0.017078 -0.785822 28 6 0 6.357689 -0.323835 0.655591 29 6 0 5.190545 0.387115 -1.349159 30 6 0 6.379753 0.236109 -0.627262 31 6 0 7.625951 0.652920 -1.204338 32 1 0 -1.530203 -1.997645 1.061673 33 1 0 -0.313044 1.081601 1.107549 34 1 0 -1.735222 0.429362 1.952623 35 1 0 -0.160315 -2.178850 -1.666827 36 1 0 -1.815094 -2.714634 -1.308505 37 1 0 -0.436385 -3.527065 -0.546709 38 1 0 -1.012699 1.183306 -1.366074 39 1 0 -2.758099 0.033356 -2.532444 40 1 0 -5.983042 -1.274886 0.985280 41 1 0 -5.163967 -0.273299 -3.113412 42 1 0 -3.613181 2.120603 2.212737 43 1 0 3.102500 -1.307191 3.218100 44 1 0 -2.866887 4.390567 -1.200555 45 1 0 5.152770 -1.174111 2.194927 46 1 0 3.064231 0.097026 -1.336158 47 1 0 7.280692 -0.446732 1.210511 48 1 0 5.210207 0.819970 -2.342864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755365 4.676626 0.000000 4 O 4.599882 4.266376 6.292659 0.000000 5 N 5.073719 3.506631 6.083414 2.957295 0.000000 6 N 2.560114 5.326238 8.705741 3.094912 4.810895 7 N 5.960620 4.643332 6.400535 2.824591 1.353464 8 N 7.159221 4.713953 5.975914 4.773198 2.188179 9 N 9.348041 12.813877 15.748205 9.486645 11.058669 10 C 3.851057 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107296 6.372489 2.392312 3.829918 12 C 3.663047 2.940657 6.368655 2.407092 1.449619 13 C 5.014796 2.369920 4.133587 2.419612 2.855131 14 C 3.920879 4.115300 6.398708 2.823904 5.019497 15 C 1.745048 4.151703 7.839003 3.014541 4.311852 16 C 5.234240 1.352251 3.588345 3.734385 3.369543 17 C 6.251305 3.613608 3.610504 2.745976 3.613059 18 C 2.534346 6.247147 9.962938 4.362993 5.656126 19 C 6.542574 2.333216 2.343797 4.864673 4.395153 20 C 7.400022 4.108183 2.353820 4.133916 4.586333 21 C 5.942858 3.576975 5.813171 4.189433 1.340487 22 C 1.715562 6.006584 10.146964 5.111230 5.867909 23 C 7.497688 3.587469 1.341101 4.989528 4.889816 24 C 3.981617 7.622069 11.115767 5.148907 6.606799 25 C 7.097808 5.188768 6.301242 4.032977 2.089253 26 C 4.705642 8.724180 12.422789 6.530636 7.789057 27 C 4.968938 8.020908 11.039547 4.835887 6.609420 28 C 6.079629 9.992364 13.521553 7.446479 8.794834 29 C 6.287201 9.382050 12.256412 6.007841 7.765161 30 C 6.759448 10.288422 13.446883 7.222845 8.784919 31 C 8.190485 11.681293 14.707466 8.451266 10.023154 32 H 2.775284 2.360241 6.080115 3.304466 4.075737 33 H 3.334505 3.904172 7.419204 2.568650 2.075250 34 H 3.346038 2.317235 6.386480 3.352831 2.059631 35 H 4.387969 4.966466 6.945140 2.534412 5.202439 36 H 4.787592 3.924932 5.467802 3.116335 5.151488 37 H 3.827560 4.629311 7.092715 3.850255 5.928581 38 H 5.212902 4.584281 6.350723 0.972466 2.488872 39 H 6.458440 4.491683 4.493319 2.328603 3.847685 40 H 6.948988 2.570443 2.608375 5.836208 5.085347 41 H 8.352841 5.191097 2.597624 4.752811 5.391962 42 H 5.822938 3.152834 5.825014 4.845584 2.128035 43 H 2.452447 6.815658 11.105689 6.150793 6.683397 44 H 8.043860 6.190827 6.756451 4.633733 3.130106 45 H 4.439305 8.714742 12.667100 7.041127 8.081520 46 H 4.898188 7.387402 10.111355 3.882205 5.891620 47 H 6.780267 10.858742 14.518106 8.493262 9.731305 48 H 7.108248 9.845536 12.366824 6.148325 8.026296 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979988 2.254793 0.000000 9 N 7.612546 10.697930 12.767936 0.000000 10 C 3.203383 2.980932 4.424067 10.334278 0.000000 11 C 2.491426 4.471351 5.864645 10.046159 1.558375 12 C 3.551082 2.430196 3.603349 10.353259 1.548997 13 C 4.652168 3.361879 4.203284 11.780235 1.536038 14 C 3.034520 5.407034 6.926090 10.127898 2.553815 15 C 1.297424 4.929539 6.487619 8.869556 2.546984 16 C 5.509465 4.205419 4.389562 12.885805 2.574306 17 C 5.475740 3.644350 4.509910 12.167565 2.548411 18 C 1.379284 6.027040 7.802514 6.864834 4.411187 19 C 6.842341 5.099621 4.859973 14.184189 3.864219 20 C 6.815254 4.634751 4.967872 13.523797 3.842658 21 C 6.049078 2.199935 1.323605 12.300840 3.533914 22 C 2.314159 6.502292 7.984998 7.766157 4.791661 23 C 7.380636 5.253424 5.111311 14.449634 4.328432 24 C 2.458209 6.738666 8.669581 5.389341 5.515961 25 C 6.440666 1.321884 1.355362 11.802731 4.085028 26 C 3.736025 7.974229 9.821094 4.831788 6.818796 27 C 2.841318 6.461807 8.566238 4.832345 5.546851 28 C 4.873830 8.820933 10.747529 3.509328 7.912047 29 C 4.223917 7.475554 9.609706 3.509790 6.841023 30 C 5.069627 8.599528 10.652031 2.595179 7.922538 31 C 6.470769 9.730505 11.798650 1.159993 9.244021 32 H 3.327947 4.961072 5.978733 10.940125 2.140769 33 H 2.963665 2.720366 4.198931 9.368049 2.164685 34 H 3.990805 3.305019 3.917093 10.997494 2.197733 35 H 2.808365 5.334551 7.110466 9.347114 2.829926 36 H 4.068579 5.512336 6.830468 11.091590 2.771294 37 H 3.275021 6.411623 7.883645 10.194406 3.500352 38 H 3.769350 1.992634 4.082489 9.652584 1.934928 39 H 5.246928 3.539994 4.826408 11.463824 2.713405 40 H 7.577860 5.922447 5.387632 15.027220 4.725769 41 H 7.554735 5.218239 5.569333 13.929793 4.711393 42 H 6.375011 3.227743 2.152822 12.896892 3.924962 43 H 3.356716 7.350408 8.732392 7.730782 5.807817 44 H 7.161893 2.101101 2.150388 12.001401 4.923958 45 H 4.091012 8.430824 10.131124 5.633760 7.126023 46 H 2.472399 5.646761 7.817649 5.650008 4.744192 47 H 5.836498 9.801956 11.669106 3.492053 8.899934 48 H 4.856334 7.560082 9.748478 3.492511 7.154016 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528208 0.000000 14 C 1.532140 3.910887 3.075542 0.000000 15 C 1.507525 2.900565 3.870910 2.495295 0.000000 16 C 3.166981 3.088383 1.393891 3.838001 4.492073 17 C 3.567050 3.638484 1.394848 3.628284 4.912631 18 C 3.672784 4.411561 5.890145 4.293265 2.217670 19 C 4.447795 4.387816 2.448942 4.861063 5.831813 20 C 4.744622 4.798024 2.438513 4.689419 6.168580 21 C 4.829760 2.528396 3.456381 6.032843 5.414024 22 C 3.915461 4.551061 6.181980 4.770539 2.436318 23 C 5.075504 5.073326 2.792495 5.193698 6.529362 24 C 4.941009 5.523389 7.021054 5.352711 3.585949 25 C 5.612394 3.475147 4.082743 6.531264 6.171748 26 C 6.160050 6.702885 8.326528 6.588488 4.722507 27 C 5.225860 5.710094 7.008862 5.442137 4.126438 28 C 7.353919 7.816515 9.424267 7.674045 5.972484 29 C 6.587243 6.980454 8.277338 6.710015 5.511133 30 C 7.538294 7.938159 9.403706 7.727677 6.302803 31 C 8.919001 9.261786 10.705437 9.041676 7.719909 32 H 1.093369 2.820461 2.635083 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184154 2.624532 34 H 2.746419 1.088996 2.863242 4.224678 3.072357 35 H 2.167545 4.191452 3.541555 1.090542 2.755587 36 H 2.171109 4.245531 2.704401 1.092564 3.447502 37 H 2.163678 4.706014 4.018098 1.092474 2.726293 38 H 3.224470 2.424235 2.713677 3.780693 3.754829 39 H 3.754637 3.880237 2.130405 3.633775 4.938853 40 H 5.160703 5.067991 3.424296 5.641632 6.474512 41 H 5.625681 5.706029 3.422494 5.392174 7.024252 42 H 4.987941 2.864167 3.752761 6.272065 5.569100 43 H 4.950316 5.421677 7.181546 5.813790 3.495957 44 H 6.467529 4.458257 4.880726 7.254566 7.021148 45 H 6.338570 6.920599 8.607333 6.861687 4.845973 46 H 4.582864 5.062920 6.147767 4.727659 3.726416 47 H 8.289248 8.742247 10.415550 8.629920 6.866065 48 H 7.054407 7.379971 8.513130 7.064568 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796698 0.000000 19 C 1.383865 2.783044 7.992296 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512201 4.146569 6.839009 4.231634 4.779655 22 C 6.655551 7.280629 1.367524 8.010972 8.550807 23 C 2.364912 2.384077 8.635272 1.385968 1.384972 24 C 7.900538 7.769766 1.475712 9.254057 9.142607 25 C 4.684405 4.172343 7.311611 5.295870 4.835196 26 C 9.124106 9.134300 2.510021 10.489382 10.501547 27 C 8.073710 7.529185 2.484021 9.380176 8.907308 28 C 10.313388 10.123052 3.780481 11.671356 11.503163 29 C 9.392492 8.694715 3.763646 10.680738 10.061186 30 C 10.434972 9.928162 4.269691 11.759692 11.305396 31 C 11.782704 11.147537 5.704854 13.092407 12.514307 32 H 2.751625 3.851095 4.310076 3.981720 4.821320 33 H 4.138235 4.472323 3.619680 5.461276 5.724289 34 H 2.923683 4.160100 4.698753 4.202651 5.157684 35 H 4.564414 3.834095 4.110042 5.586298 4.990232 36 H 3.375751 3.006467 5.356514 4.162717 3.855276 37 H 4.557361 4.631761 4.321667 5.525818 5.585511 38 H 3.997472 2.872399 4.913042 5.045475 4.186754 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647418 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413420 4.633192 7.090530 4.059944 5.146664 43 H 7.572837 8.317698 2.212357 8.917997 9.575038 44 H 5.568882 4.711383 8.037535 6.063880 5.265435 45 H 9.262026 9.535380 2.740328 10.627914 10.875473 46 H 7.296756 6.558381 2.673253 8.561058 7.928146 47 H 11.252750 11.158059 4.654798 12.618374 12.535888 48 H 9.717824 8.765431 4.630818 10.952221 10.099587 21 22 23 24 25 21 C 0.000000 22 C 6.887823 0.000000 23 C 4.793397 8.844274 0.000000 24 C 7.842948 2.537897 9.783399 0.000000 25 C 2.091282 7.716038 5.337618 8.015682 0.000000 26 C 8.968606 3.031571 11.090638 1.400532 9.218900 27 C 7.911854 3.763491 9.721585 1.400280 7.722781 28 C 9.999057 4.411665 12.189178 2.421699 10.037897 29 C 9.059631 4.946482 10.951930 2.422017 8.678018 30 C 10.041007 5.207939 12.127684 2.794163 9.793587 31 C 11.273002 6.619146 13.399377 4.229348 10.874164 32 H 4.832722 4.221109 4.846581 5.693976 5.970466 33 H 3.238963 3.841550 6.110550 4.617393 3.884530 34 H 2.644534 4.519205 5.146442 5.957307 4.136237 35 H 6.343409 4.880606 5.735324 4.918552 6.513543 36 H 6.019883 5.791776 4.337556 6.413324 6.495714 37 H 6.910555 4.657027 5.955681 5.393435 7.551914 38 H 3.704673 5.656220 5.087388 5.588678 3.184512 39 H 4.595891 7.261574 3.369160 7.389748 4.182928 40 H 4.722142 8.516189 2.161388 9.973696 6.026435 41 H 5.584087 9.420613 2.144251 9.811960 5.309012 42 H 1.080325 6.935580 4.875485 8.213589 3.150641 43 H 7.626841 1.079885 9.814524 2.942680 8.520619 44 H 3.135540 8.553126 5.900944 8.605748 1.080410 45 H 9.184276 2.744564 11.344300 2.162200 9.659338 46 H 7.222088 4.025513 8.807303 2.146580 6.913872 47 H 10.899189 5.074819 13.184701 3.404353 11.000430 48 H 9.327021 5.884776 11.093180 3.404988 8.707474 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803843 6.149324 8.073746 7.527792 8.391040 33 H 5.757503 4.828307 6.832145 6.066896 6.965483 34 H 7.023454 6.362580 8.230724 7.672666 8.517392 35 H 6.212378 4.762227 7.163734 5.942794 7.048774 36 H 7.669821 6.423012 8.738877 7.661689 8.736503 37 H 6.492512 5.654609 7.606947 6.901237 7.786379 38 H 6.948146 5.177812 7.789815 6.254154 7.489417 39 H 8.782786 6.971155 9.663785 8.044020 9.336550 40 H 11.151007 10.207384 12.381714 11.535203 12.558746 41 H 11.193704 9.449223 12.122561 10.524479 11.819387 42 H 9.270916 8.448502 10.383555 9.653894 10.558202 43 H 2.929465 4.299343 4.257898 5.300044 5.282894 44 H 9.812717 8.162308 10.524432 8.998440 10.153252 45 H 1.084261 3.402121 2.131748 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279869 3.311395 0.000000 34 H 9.881697 2.593490 1.778245 0.000000 35 H 8.298118 3.058454 4.283810 4.731123 0.000000 36 H 10.024201 2.492585 4.743930 4.530568 1.775881 37 H 9.105274 2.474360 4.898121 4.856641 1.774419 38 H 8.656427 4.034875 2.572677 3.479111 3.481538 39 H 10.486955 4.307015 4.508509 4.617242 3.520175 40 H 13.918173 4.511762 6.141405 4.678054 6.461809 41 H 12.964738 5.797322 6.571431 6.157493 5.546194 42 H 11.838436 4.756439 3.632061 2.540607 6.742299 43 H 6.622809 5.156437 4.671905 5.293450 5.938709 44 H 11.138656 6.907507 4.774799 5.187903 7.120406 45 H 4.583630 6.828221 6.012134 7.076318 6.644661 46 H 4.597356 5.589818 4.283349 5.827630 3.960638 47 H 2.675806 8.947590 7.746692 9.088729 8.163817 48 H 2.675811 8.059960 6.517676 8.175742 6.188090 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980087 4.815713 0.000000 39 H 3.152576 4.691493 2.393581 0.000000 40 H 4.970525 6.179378 6.022947 4.948347 0.000000 41 H 4.520261 6.286891 4.733700 2.493945 4.298062 42 H 6.245941 7.042921 4.522048 5.253999 4.318824 43 H 6.830357 5.623640 6.644703 8.319402 9.355940 44 H 7.183439 8.308053 3.708360 4.557526 6.825368 45 H 7.949740 6.655194 7.500076 9.294507 11.201773 46 H 5.631519 5.100154 4.219272 5.944298 9.440570 47 H 9.706809 8.492912 8.836071 10.724623 13.291472 48 H 7.932098 7.348938 6.309571 8.009282 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041818 0.000000 43 H 10.463816 7.606635 0.000000 44 H 5.539606 4.166563 9.360691 0.000000 45 H 11.637224 9.364686 2.295256 10.334884 0.000000 46 H 8.426091 7.827985 4.765979 7.323322 4.294920 47 H 13.175581 11.237087 4.714668 11.497220 2.454833 48 H 10.460041 10.014854 6.315977 8.904688 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290689659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869520719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 634. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000657 -0.000003556 -0.000002274 2 9 0.000000375 -0.000002241 -0.000000380 3 9 -0.000000351 0.000002002 0.000000472 4 8 -0.000000277 0.000001722 0.000000618 5 7 0.000000446 -0.000000935 0.000003316 6 7 0.000000057 -0.000000419 -0.000001764 7 7 -0.000000256 0.000000458 0.000004353 8 7 0.000000121 -0.000000550 0.000005678 9 7 -0.000000223 0.000002025 -0.000000528 10 6 -0.000000108 0.000000260 0.000000157 11 6 -0.000000018 -0.000000356 -0.000001836 12 6 0.000000180 -0.000001325 0.000001569 13 6 -0.000000104 0.000000643 0.000000387 14 6 -0.000000248 0.000001194 -0.000003004 15 6 0.000000110 -0.000001192 -0.000001802 16 6 0.000000050 -0.000000563 -0.000000183 17 6 -0.000000313 0.000002319 0.000000642 18 6 0.000000237 -0.000001576 -0.000001759 19 6 0.000000110 -0.000000149 0.000000084 20 6 -0.000000531 0.000002870 0.000000649 21 6 0.000000501 -0.000001756 0.000004112 22 6 0.000000450 -0.000003202 -0.000002172 23 6 -0.000000285 0.000001569 0.000000380 24 6 0.000000069 -0.000000761 -0.000001561 25 6 0.000000094 0.000000650 0.000005364 26 6 0.000000278 -0.000001867 -0.000002034 27 6 -0.000000131 0.000000915 -0.000000737 28 6 0.000000253 -0.000000980 -0.000002011 29 6 -0.000000155 0.000001684 -0.000000555 30 6 -0.000000060 0.000000639 -0.000000914 31 6 -0.000000609 0.000001145 -0.000000765 32 1 0.000000204 -0.000001432 -0.000002159 33 1 0.000000300 -0.000001535 0.000001574 34 1 0.000000543 -0.000002534 0.000001078 35 1 -0.000000428 0.000002160 -0.000002739 36 1 -0.000000343 0.000001726 -0.000003047 37 1 -0.000000203 0.000000693 -0.000004429 38 1 -0.000000305 0.000001705 0.000001881 39 1 -0.000000575 0.000003417 0.000000791 40 1 0.000000183 -0.000001143 -0.000000203 41 1 -0.000000692 0.000004204 0.000000928 42 1 0.000000634 -0.000002856 0.000003760 43 1 0.000000690 -0.000004356 -0.000002303 44 1 -0.000000181 0.000001652 0.000006557 45 1 0.000000482 -0.000003124 -0.000002620 46 1 -0.000000332 0.000001683 -0.000000467 47 1 0.000000232 -0.000001871 -0.000002163 48 1 -0.000000527 0.000002941 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000087 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 100 138 139 164 DE= 5.64D-11 DEPred=-1.15D-11 R=-4.91D+00 Trust test=-4.91D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00302 0.00355 0.00417 0.00468 0.00627 Eigenvalues --- 0.00941 0.01013 0.01199 0.01551 0.01698 Eigenvalues --- 0.01777 0.01873 0.01997 0.02102 0.02117 Eigenvalues --- 0.02150 0.02165 0.02194 0.02202 0.02214 Eigenvalues --- 0.02224 0.02246 0.02255 0.02269 0.02282 Eigenvalues --- 0.02284 0.02311 0.02332 0.02426 0.02472 Eigenvalues --- 0.02547 0.02703 0.03599 0.03983 0.04618 Eigenvalues --- 0.04964 0.05292 0.05546 0.05611 0.05662 Eigenvalues --- 0.05826 0.06049 0.06765 0.06917 0.07126 Eigenvalues --- 0.08032 0.08436 0.08586 0.09354 0.12451 Eigenvalues --- 0.14557 0.15295 0.15765 0.15942 0.15960 Eigenvalues --- 0.15999 0.16001 0.16008 0.16012 0.16016 Eigenvalues --- 0.16047 0.16105 0.16267 0.16538 0.17318 Eigenvalues --- 0.18469 0.19401 0.21805 0.22079 0.22301 Eigenvalues --- 0.22918 0.23148 0.23239 0.23971 0.24239 Eigenvalues --- 0.24578 0.24839 0.24986 0.25064 0.25298 Eigenvalues --- 0.25890 0.26223 0.26632 0.27484 0.27892 Eigenvalues --- 0.29082 0.29712 0.30238 0.31873 0.32319 Eigenvalues --- 0.32798 0.33788 0.34510 0.34563 0.34593 Eigenvalues --- 0.34651 0.34889 0.35109 0.35176 0.35444 Eigenvalues --- 0.35492 0.35546 0.35618 0.35652 0.35724 Eigenvalues --- 0.35789 0.36045 0.36083 0.36299 0.37350 Eigenvalues --- 0.39436 0.40743 0.42287 0.42612 0.43141 Eigenvalues --- 0.43641 0.44056 0.45876 0.46265 0.46688 Eigenvalues --- 0.46856 0.47082 0.47633 0.47763 0.47983 Eigenvalues --- 0.48888 0.50262 0.50364 0.52106 0.52520 Eigenvalues --- 0.53453 0.54856 0.56250 0.60545 0.61867 Eigenvalues --- 0.65736 0.75073 1.30681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.92110517D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.01819523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00001 0.00001 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 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2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84314 -0.00000 0.00000 -0.00002 -0.00002 -2.84316 D6 -0.75739 -0.00000 0.00000 -0.00002 -0.00002 -0.75741 D7 1.35580 0.00000 0.00000 -0.00002 -0.00002 1.35579 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02797 0.00000 0.00000 0.00001 0.00001 -1.02796 D11 1.05838 0.00000 0.00000 0.00001 0.00001 1.05839 D12 3.12151 0.00000 0.00000 0.00001 0.00001 3.12152 D13 1.97334 0.00000 0.00000 0.00000 0.00000 1.97334 D14 -2.22350 -0.00000 0.00000 -0.00000 -0.00000 -2.22350 D15 -0.16037 0.00000 0.00000 -0.00000 -0.00000 -0.16037 D16 -0.01600 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02901 0.00000 0.00000 0.00001 0.00001 -3.02901 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92114 0.00000 0.00000 0.00001 0.00001 -0.92113 D31 1.25053 0.00000 0.00000 0.00001 0.00001 1.25055 D32 -2.98699 0.00000 0.00000 0.00001 0.00001 -2.98698 D33 -2.99195 0.00000 0.00000 0.00002 0.00002 -2.99193 D34 -0.82027 0.00000 0.00000 0.00002 0.00002 -0.82026 D35 1.22538 0.00000 0.00000 0.00002 0.00002 1.22540 D36 1.17489 0.00000 0.00000 0.00001 0.00001 1.17490 D37 -2.93662 -0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89097 0.00000 0.00000 0.00001 0.00001 -0.89096 D39 1.23017 -0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85398 0.00000 0.00000 0.00001 0.00001 -0.85397 D41 -2.96118 0.00000 0.00000 0.00001 0.00001 -2.96116 D42 -2.99822 -0.00000 0.00000 0.00001 0.00001 -2.99821 D43 1.20082 -0.00000 0.00000 0.00001 0.00001 1.20083 D44 -0.90638 -0.00000 0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 -0.00000 0.00000 0.00001 0.00001 -0.88801 D46 -2.97217 0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20382 0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07152 0.00000 0.00000 0.00001 0.00001 -3.07150 D49 0.06363 0.00000 0.00000 0.00003 0.00003 0.06366 D50 1.14880 0.00000 0.00000 0.00002 0.00002 1.14882 D51 -1.99924 0.00000 0.00000 0.00003 0.00003 -1.99921 D52 -0.96989 -0.00000 0.00000 0.00002 0.00002 -0.96987 D53 2.16525 -0.00000 0.00000 0.00003 0.00003 2.16528 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10828 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22225 D65 -2.17098 0.00000 0.00000 0.00002 0.00002 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0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92636 0.00000 0.00000 0.00005 0.00005 -2.92631 D90 0.21686 0.00000 0.00000 0.00005 0.00005 0.21691 D91 0.22990 0.00000 0.00000 0.00006 0.00006 0.22996 D92 -2.91006 0.00000 0.00000 0.00005 0.00005 -2.91001 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.757367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701331 2.596188 2 9 0 -3.549688 -0.999776 1.766539 3 9 0 -6.991861 -0.956874 -1.398969 4 8 0 -0.814834 0.236481 -1.265656 5 7 0 -2.119176 2.019129 0.700681 6 7 0 1.555770 -1.052692 0.249861 7 7 0 -1.848933 2.725764 -0.421593 8 7 0 -3.658767 3.572137 0.623511 9 7 0 8.633151 0.990325 -1.670464 10 6 0 -1.514147 -0.222366 -0.134592 11 6 0 -0.878719 -1.580855 0.288812 12 6 0 -1.367168 0.817519 1.004016 13 6 0 -2.998762 -0.433018 -0.467691 14 6 0 -0.818949 -2.561856 -0.886568 15 6 0 0.489497 -1.408405 0.897811 16 6 0 -3.943044 -0.806067 0.487347 17 6 0 -3.470913 -0.247509 -1.767021 18 6 0 2.659021 -0.984275 1.074835 19 6 0 -5.286139 -0.988385 0.208172 20 6 0 -4.810071 -0.419818 -2.100275 21 6 0 -3.203775 2.529752 1.300526 22 6 0 2.417580 -1.300389 2.383231 23 6 0 -5.695398 -0.787353 -1.100645 24 6 0 3.954071 -0.573986 0.498437 25 6 0 -2.799276 3.644581 -0.421972 26 6 0 5.152259 -0.726588 1.207341 27 6 0 3.990501 -0.017007 -0.785787 28 6 0 6.357689 -0.323887 0.655580 29 6 0 5.190534 0.387196 -1.349117 30 6 0 6.379747 0.236127 -0.627242 31 6 0 7.625946 0.652946 -1.204310 32 1 0 -1.530211 -1.997640 1.061667 33 1 0 -0.313015 1.081606 1.107496 34 1 0 -1.735176 0.429381 1.952610 35 1 0 -0.160320 -2.178866 -1.666830 36 1 0 -1.815101 -2.714644 -1.308507 37 1 0 -0.436395 -3.527073 -0.546703 38 1 0 -1.012717 1.183287 -1.366115 39 1 0 -2.758106 0.033297 -2.532457 40 1 0 -5.983043 -1.274831 0.985314 41 1 0 -5.163974 -0.273376 -3.113411 42 1 0 -3.613116 2.120632 2.212755 43 1 0 3.102493 -1.307213 3.218095 44 1 0 -2.866914 4.390548 -1.200589 45 1 0 5.152773 -1.174228 2.194883 46 1 0 3.064214 0.097144 -1.336105 47 1 0 7.280697 -0.446832 1.210482 48 1 0 5.210191 0.820105 -2.342798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755348 4.676626 0.000000 4 O 4.599900 4.266376 6.292657 0.000000 5 N 5.073730 3.506595 6.083436 2.957299 0.000000 6 N 2.560115 5.326238 8.705735 3.094919 4.810878 7 N 5.960646 4.643290 6.400532 2.824594 1.353463 8 N 7.159226 4.713894 5.975942 4.773207 2.188180 9 N 9.348038 12.813862 15.748216 9.486652 11.058630 10 C 3.851066 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107315 6.372478 2.392313 3.829916 12 C 3.663058 2.940646 6.368672 2.407091 1.449619 13 C 5.014794 2.369919 4.133588 2.419611 2.855134 14 C 3.920870 4.115338 6.398700 2.823900 5.019499 15 C 1.745048 4.151708 7.838992 3.014551 4.311847 16 C 5.234237 1.352251 3.588344 3.734384 3.369531 17 C 6.251297 3.613607 3.610504 2.745973 3.613086 18 C 2.534346 6.247141 9.962930 4.363005 5.656111 19 C 6.542564 2.333216 2.343797 4.864671 4.395152 20 C 7.400010 4.108183 2.353820 4.133913 4.586364 21 C 5.942855 3.576925 5.813212 4.189441 1.340487 22 C 1.715562 6.006577 10.146951 5.111247 5.867906 23 C 7.497675 3.587469 1.341101 4.989526 4.889834 24 C 3.981616 7.622059 11.115763 5.148916 6.606775 25 C 7.097827 5.188714 6.301244 4.032983 2.089253 26 C 4.705642 8.724175 12.422784 6.530653 7.789059 27 C 4.968936 8.020889 11.039548 4.835884 6.609356 28 C 6.079628 9.992356 13.521551 7.446493 8.794828 29 C 6.287198 9.382030 12.256417 6.007839 7.765097 30 C 6.759445 10.288408 13.446885 7.222851 8.784883 31 C 8.190483 11.681277 14.707471 8.451271 10.023116 32 H 2.775281 2.360268 6.080094 3.304466 4.075736 33 H 3.334536 3.904170 7.419215 2.568639 2.075251 34 H 3.346027 2.317233 6.386511 3.352830 2.059631 35 H 4.387962 4.966497 6.945140 2.534410 5.202441 36 H 4.787584 3.924980 5.467795 3.116329 5.151495 37 H 3.827541 4.629353 7.092702 3.850253 5.928581 38 H 5.212933 4.584267 6.350712 0.972466 2.488881 39 H 6.458435 4.491682 4.493319 2.328599 3.847719 40 H 6.948979 2.570444 2.608374 5.836207 5.085338 41 H 8.352826 5.191097 2.597625 4.752806 5.392001 42 H 5.822918 3.152790 5.825077 4.845590 2.128034 43 H 2.452447 6.815648 11.105675 6.150810 6.683394 44 H 8.043885 6.190769 6.756440 4.633739 3.130107 45 H 4.439305 8.714743 12.667089 7.041148 8.081547 46 H 4.898185 7.387377 10.111358 3.882190 5.891524 47 H 6.780267 10.858738 14.518103 8.493280 9.731314 48 H 7.108246 9.845512 12.366833 6.148316 8.026210 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612548 10.697920 12.767902 0.000000 10 C 3.203379 2.980927 4.424067 10.334272 0.000000 11 C 2.491427 4.471349 5.864642 10.046163 1.558375 12 C 3.551057 2.430197 3.603350 10.353216 1.548997 13 C 4.652164 3.361865 4.203284 11.780236 1.536037 14 C 3.034524 5.407031 6.926094 10.127915 2.553817 15 C 1.297424 4.929547 6.487614 8.869557 2.546985 16 C 5.509463 4.205390 4.389536 12.885800 2.574307 17 C 5.475735 3.644358 4.509947 12.167576 2.548409 18 C 1.379284 6.027050 7.802501 6.864833 4.411185 19 C 6.842338 5.099597 4.859960 14.184188 3.864219 20 C 6.815248 4.634760 4.967918 13.523811 3.842657 21 C 6.049055 2.199934 1.323606 12.300790 3.533916 22 C 2.314160 6.502313 7.984993 7.766153 4.791664 23 C 7.380630 5.253418 5.111334 14.449642 4.328432 24 C 2.458210 6.738669 8.669561 5.389340 5.515956 25 C 6.440664 1.321884 1.355363 11.802720 4.085024 26 C 3.736021 7.974262 9.821104 4.831786 6.818798 27 C 2.841325 6.461765 8.566176 4.832346 5.546835 28 C 4.873828 8.820959 10.747531 3.509324 7.912047 29 C 4.223922 7.475513 9.609643 3.509792 6.841007 30 C 5.069627 8.599520 10.652000 2.595179 7.922530 31 C 6.470770 9.730496 11.798617 1.159993 9.244013 32 H 3.327948 4.961067 5.978724 10.940128 2.140769 33 H 2.963633 2.720370 4.198934 9.367992 2.164681 34 H 3.990766 3.305019 3.917094 10.997432 2.197735 35 H 2.808370 5.334550 7.110473 9.347134 2.829928 36 H 4.068582 5.512331 6.830477 11.091608 2.771298 37 H 3.275026 6.411621 7.883645 10.194428 3.500353 38 H 3.769363 1.992640 4.082499 9.652597 1.934927 39 H 5.246922 3.540017 4.826460 11.463841 2.713403 40 H 7.577858 5.922416 5.387603 15.027215 4.725770 41 H 7.554726 5.218259 5.569399 13.929813 4.711390 42 H 6.374976 3.227742 2.152823 12.896822 3.924965 43 H 3.356717 7.350432 8.732386 7.730773 5.807820 44 H 7.161899 2.101102 2.150388 12.001408 4.923953 45 H 4.091003 8.430881 10.131161 5.633758 7.126031 46 H 2.472411 5.646680 7.817554 5.650011 4.744166 47 H 5.836493 9.801998 11.669127 3.492048 8.899938 48 H 4.856341 7.560013 9.748389 3.492515 7.153995 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526739 2.528213 0.000000 14 C 1.532140 3.910885 3.075547 0.000000 15 C 1.507525 2.900556 3.870907 2.495293 0.000000 16 C 3.166987 3.088384 1.393891 3.838021 4.492072 17 C 3.567035 3.638498 1.394848 3.628266 4.912622 18 C 3.672783 4.411539 5.890142 4.293266 2.217670 19 C 4.447795 4.387823 2.448942 4.861075 5.831808 20 C 4.744606 4.798042 2.438513 4.689400 6.168569 21 C 4.829756 2.528396 3.456389 6.032847 5.414011 22 C 3.915461 4.551053 6.181977 4.770535 2.436318 23 C 5.075494 5.073340 2.792495 5.193693 6.529353 24 C 4.941010 5.523358 7.021051 5.352717 3.585949 25 C 5.612391 3.475148 4.082732 6.531263 6.171752 26 C 6.160046 6.702876 8.326528 6.588474 4.722504 27 C 5.225867 5.710030 7.008855 5.442170 4.126442 28 C 7.353916 7.816498 9.424268 7.674038 5.972482 29 C 6.587250 6.980392 8.277332 6.710047 5.511136 30 C 7.538296 7.938118 9.403704 7.727689 6.302803 31 C 8.919002 9.261744 10.705436 9.041690 7.719909 32 H 1.093370 2.820466 2.635074 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184145 2.624528 34 H 2.746414 1.088995 2.863256 4.224677 3.072332 35 H 2.167545 4.191447 3.541563 1.090542 2.755586 36 H 2.171109 4.245536 2.704411 1.092563 3.447501 37 H 2.163677 4.706012 4.018102 1.092474 2.726288 38 H 3.224472 2.424240 2.713666 3.780688 3.754846 39 H 3.754617 3.880252 2.130405 3.633744 4.938843 40 H 5.160707 5.067996 3.424296 5.641652 6.474509 41 H 5.625659 5.706049 3.422494 5.392144 7.024238 42 H 4.987935 2.864164 3.752779 6.272070 5.569077 43 H 4.950316 5.421670 7.181542 5.813785 3.495956 44 H 6.467526 4.458257 4.880709 7.254563 7.021156 45 H 6.338559 6.920611 8.607334 6.861655 4.845965 46 H 4.582876 5.062831 6.147755 4.727718 3.726423 47 H 8.289243 8.742242 10.415552 8.629902 6.866061 48 H 7.054417 7.379893 8.513122 7.064615 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630548 6.796695 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756213 1.390717 8.135556 2.424631 0.000000 21 C 3.512189 4.146611 6.838984 4.231639 4.779707 22 C 6.655544 7.280624 1.367524 8.010962 8.550799 23 C 2.364912 2.384077 8.635265 1.385968 1.384972 24 C 7.900532 7.769766 1.475712 9.254051 9.142606 25 C 4.684371 4.172363 7.311617 5.295842 4.835217 26 C 9.124103 9.134301 2.510020 10.489377 10.501546 27 C 8.073700 7.529186 2.484021 9.380169 8.907312 28 C 10.313385 10.123055 3.780481 11.671352 11.503165 29 C 9.392482 8.694720 3.763646 10.680732 10.061193 30 C 10.434965 9.928167 4.269690 11.759687 11.305402 31 C 11.782698 11.147544 5.704852 13.092403 12.514316 32 H 2.751627 3.851072 4.310075 3.981713 4.821295 33 H 4.138237 4.472327 3.619658 5.461283 5.724297 34 H 2.923698 4.160122 4.698710 4.202674 5.157712 35 H 4.564434 3.834084 4.110044 5.586313 4.990221 36 H 3.375781 3.006444 5.356515 4.162738 3.855253 37 H 4.557381 4.631740 4.321667 5.525829 5.585487 38 H 3.997458 2.872391 4.913066 5.045461 4.186745 39 H 3.350795 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865428 8.647410 1.082440 3.409952 41 H 3.839256 2.163306 8.902024 3.399864 1.083115 42 H 3.413423 4.633242 7.090487 4.059970 5.146729 43 H 7.572829 8.317694 2.212357 8.917984 9.575031 44 H 5.568842 4.711394 8.037551 6.063842 5.265445 45 H 9.262025 9.535378 2.740326 10.627908 10.875467 46 H 7.296742 6.558381 2.673252 8.561049 7.928151 47 H 11.252749 11.158063 4.654797 12.618370 12.535889 48 H 9.717812 8.765437 4.630817 10.952215 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887805 0.000000 23 C 4.793432 8.844264 0.000000 24 C 7.842914 2.537895 9.783396 0.000000 25 C 2.091282 7.716053 5.337617 8.015682 0.000000 26 C 8.968598 3.031574 11.090634 1.400531 9.218932 27 C 7.911782 3.763486 9.721585 1.400280 7.722736 28 C 9.999041 4.411666 12.189177 2.421699 10.037922 29 C 9.059557 4.946477 10.951932 2.422017 8.677973 30 C 10.040961 5.207936 12.127685 2.794162 9.793577 31 C 11.272953 6.619143 13.399381 4.229348 10.874152 32 H 4.832717 4.221107 4.846562 5.693976 5.970458 33 H 3.238963 3.841555 6.110560 4.617354 3.884535 34 H 2.644534 4.519172 5.146471 5.957255 4.136237 35 H 6.343414 4.880603 5.735326 4.918560 6.513547 36 H 6.019897 5.791772 4.337553 6.413330 6.495712 37 H 6.910555 4.657017 5.955672 5.393443 7.551912 38 H 3.704683 5.656250 5.087377 5.588697 3.184520 39 H 4.595940 7.261572 3.369160 7.389751 4.182967 40 H 4.722134 8.516178 2.161388 9.973688 6.026395 41 H 5.584151 9.420604 2.144252 9.811960 5.309051 42 H 1.080325 6.935542 4.875540 8.213536 3.150642 43 H 7.626821 1.079885 9.814513 2.942677 8.520636 44 H 3.135540 8.553152 5.900930 8.605761 1.080410 45 H 9.184293 2.744571 11.344293 2.162199 9.659396 46 H 7.221987 4.025505 8.807303 2.146580 6.913788 47 H 10.899189 5.074821 13.184700 3.404353 11.000474 48 H 9.326925 5.884770 11.093184 3.404988 8.707399 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803838 6.149330 8.073743 7.527797 8.391041 33 H 5.757496 4.828221 6.832125 6.066811 6.965430 34 H 7.023422 6.362503 8.230684 7.672589 8.517332 35 H 6.212365 4.762267 7.163727 5.942832 7.048788 36 H 7.669808 6.423044 8.738870 7.661721 8.736515 37 H 6.492491 5.654655 7.606935 6.901282 7.786395 38 H 6.948182 5.177806 7.789846 6.254148 7.489430 39 H 8.782790 6.971161 9.663792 8.044029 9.336559 40 H 11.151001 10.207375 12.381708 11.535195 12.558738 41 H 11.193702 9.449231 12.122564 10.524491 11.819396 42 H 9.270886 8.448417 10.383517 9.653807 10.558137 43 H 2.929471 4.299333 4.257900 5.300034 5.282888 44 H 9.812765 8.162275 10.524475 8.998408 10.153260 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279813 3.311408 0.000000 34 H 9.881636 2.593496 1.778245 0.000000 35 H 8.298134 3.058454 4.283792 4.731117 0.000000 36 H 10.024215 2.492585 4.743927 4.530580 1.775881 37 H 9.105292 2.474359 4.898113 4.856637 1.774419 38 H 8.656439 4.034876 2.572678 3.479117 3.481534 39 H 10.486967 4.306990 4.508512 4.617260 3.520152 40 H 13.918167 4.511762 6.141412 4.678074 6.461830 41 H 12.964752 5.797292 6.571441 6.157523 5.546173 42 H 11.838368 4.756434 3.632057 2.540604 6.742304 43 H 6.622803 5.156435 4.671914 5.293416 5.938706 44 H 11.138662 6.907498 4.774805 5.187903 7.120410 45 H 4.583630 6.828211 6.012157 7.076305 6.644628 46 H 4.597356 5.589828 4.283226 5.827535 3.960710 47 H 2.675804 8.947584 7.746689 9.088700 8.163799 48 H 2.675812 8.059969 6.517570 8.175653 6.188146 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152537 4.691460 2.393578 0.000000 40 H 4.970555 6.179399 6.022932 4.948346 0.000000 41 H 4.520224 6.286854 4.733693 2.493944 4.298062 42 H 6.245962 7.042921 4.522057 5.254051 4.318836 43 H 6.830353 5.623630 6.644736 8.319402 9.355925 44 H 7.183433 8.308051 3.708365 4.557560 6.825317 45 H 7.949709 6.655145 7.500123 9.294507 11.201766 46 H 5.631574 5.100231 4.219238 5.944304 9.440559 47 H 9.706792 8.492885 8.836111 10.724630 13.291467 48 H 7.932145 7.349003 6.309548 8.009294 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041894 0.000000 43 H 10.463808 7.606592 0.000000 44 H 5.539636 4.166564 9.360720 0.000000 45 H 11.637215 9.364680 2.295276 10.334957 0.000000 46 H 8.426101 7.827877 4.765965 7.323249 4.294920 47 H 13.175583 11.237063 4.714674 11.497283 2.454835 48 H 10.460059 10.014748 6.315964 8.904624 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296735756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875566548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3175 2860. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 -0.000003348 -0.000002421 2 9 0.000000332 -0.000002254 -0.000000425 3 9 -0.000000457 0.000002013 0.000000412 4 8 -0.000000180 0.000001558 0.000000485 5 7 -0.000000263 -0.000000846 0.000003136 6 7 0.000000024 -0.000000376 -0.000001347 7 7 0.000000331 0.000000695 0.000003742 8 7 0.000000622 -0.000000965 0.000005572 9 7 -0.000000512 0.000001830 -0.000000637 10 6 0.000000050 0.000000034 0.000000391 11 6 0.000000188 -0.000000544 -0.000001730 12 6 0.000000402 -0.000001190 0.000001365 13 6 -0.000000253 0.000000635 -0.000000123 14 6 -0.000000342 0.000001077 -0.000003240 15 6 0.000000259 -0.000001209 -0.000001783 16 6 0.000000347 -0.000000610 0.000000299 17 6 -0.000000532 0.000002546 0.000000543 18 6 0.000000151 -0.000001409 -0.000001813 19 6 -0.000000238 -0.000000136 -0.000000143 20 6 -0.000000439 0.000002836 0.000000677 21 6 0.000000435 -0.000001610 0.000004395 22 6 0.000000725 -0.000003332 -0.000002120 23 6 -0.000000029 0.000001605 0.000000512 24 6 0.000000154 -0.000000901 -0.000001550 25 6 -0.000000260 0.000000524 0.000005929 26 6 0.000000353 -0.000001620 -0.000002079 27 6 -0.000000248 0.000000955 -0.000001037 28 6 -0.000000072 -0.000001198 -0.000001596 29 6 -0.000000301 0.000001488 -0.000000326 30 6 -0.000000077 0.000000660 -0.000001348 31 6 -0.000000042 0.000001525 -0.000000592 32 1 0.000000246 -0.000001369 -0.000002178 33 1 0.000000277 -0.000001396 0.000001697 34 1 0.000000331 -0.000002609 0.000001091 35 1 -0.000000449 0.000002185 -0.000002655 36 1 -0.000000414 0.000001768 -0.000003031 37 1 -0.000000234 0.000000711 -0.000004442 38 1 -0.000000207 0.000001944 0.000001978 39 1 -0.000000548 0.000003288 0.000000810 40 1 0.000000248 -0.000001196 -0.000000137 41 1 -0.000000772 0.000004223 0.000000972 42 1 0.000000392 -0.000002775 0.000003757 43 1 0.000000775 -0.000004384 -0.000002367 44 1 -0.000000115 0.000001569 0.000006563 45 1 0.000000472 -0.000003108 -0.000002592 46 1 -0.000000251 0.000001622 -0.000000422 47 1 0.000000324 -0.000001843 -0.000002134 48 1 -0.000000516 0.000002934 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001813 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 0.000000085 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 138 139 165 DE= -3.18D-11 DEPred=-5.76D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00301 0.00353 0.00420 0.00473 0.00634 Eigenvalues --- 0.00937 0.01022 0.01200 0.01550 0.01701 Eigenvalues --- 0.01769 0.01873 0.01997 0.02103 0.02117 Eigenvalues --- 0.02150 0.02165 0.02194 0.02202 0.02214 Eigenvalues --- 0.02224 0.02246 0.02256 0.02270 0.02283 Eigenvalues --- 0.02284 0.02310 0.02331 0.02424 0.02468 Eigenvalues --- 0.02549 0.02703 0.03606 0.03986 0.04608 Eigenvalues --- 0.04968 0.05291 0.05546 0.05611 0.05662 Eigenvalues --- 0.05828 0.06048 0.06767 0.06923 0.07144 Eigenvalues --- 0.08048 0.08437 0.08583 0.09354 0.12440 Eigenvalues --- 0.14558 0.15295 0.15774 0.15948 0.15960 Eigenvalues --- 0.15999 0.16001 0.16008 0.16014 0.16015 Eigenvalues --- 0.16047 0.16106 0.16282 0.16544 0.17344 Eigenvalues --- 0.18491 0.19398 0.21805 0.22083 0.22306 Eigenvalues --- 0.22921 0.23152 0.23241 0.23982 0.24252 Eigenvalues --- 0.24579 0.24839 0.24985 0.25062 0.25300 Eigenvalues --- 0.25892 0.26215 0.26634 0.27485 0.27887 Eigenvalues --- 0.29080 0.29708 0.30252 0.31876 0.32344 Eigenvalues --- 0.32837 0.33800 0.34510 0.34562 0.34592 Eigenvalues --- 0.34654 0.34885 0.35110 0.35181 0.35441 Eigenvalues --- 0.35492 0.35546 0.35620 0.35652 0.35724 Eigenvalues --- 0.35789 0.36045 0.36085 0.36299 0.37365 Eigenvalues --- 0.39486 0.40738 0.42289 0.42611 0.43141 Eigenvalues --- 0.43655 0.44057 0.45887 0.46291 0.46685 Eigenvalues --- 0.46858 0.47115 0.47632 0.47766 0.48000 Eigenvalues --- 0.48878 0.50276 0.50377 0.52143 0.52513 Eigenvalues --- 0.53479 0.54857 0.56250 0.60550 0.61853 Eigenvalues --- 0.65728 0.75623 1.30762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.73915147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.01491077D-03 Quartic linear search produced a step of -0.30286. Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92579 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.084987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701328 2.596190 2 9 0 -3.549687 -0.999804 1.766533 3 9 0 -6.991863 -0.956864 -1.398972 4 8 0 -0.814833 0.236482 -1.265650 5 7 0 -2.119183 2.019126 0.700682 6 7 0 1.555771 -1.052692 0.249863 7 7 0 -1.848929 2.725764 -0.421587 8 7 0 -3.658767 3.572140 0.623509 9 7 0 8.633149 0.990322 -1.670473 10 6 0 -1.514148 -0.222369 -0.134589 11 6 0 -0.878717 -1.580857 0.288814 12 6 0 -1.367177 0.817516 1.004021 13 6 0 -2.998762 -0.433022 -0.467691 14 6 0 -0.818947 -2.561855 -0.886568 15 6 0 0.489498 -1.408404 0.897813 16 6 0 -3.943044 -0.806081 0.487343 17 6 0 -3.470914 -0.247497 -1.767019 18 6 0 2.659023 -0.984274 1.074835 19 6 0 -5.286139 -0.988395 0.208167 20 6 0 -4.810073 -0.419802 -2.100274 21 6 0 -3.203783 2.529751 1.300523 22 6 0 2.417582 -1.300387 2.383232 23 6 0 -5.695399 -0.787347 -1.100646 24 6 0 3.954072 -0.573987 0.498436 25 6 0 -2.799270 3.644584 -0.421969 26 6 0 5.152259 -0.726570 1.207347 27 6 0 3.990504 -0.017027 -0.785796 28 6 0 6.357689 -0.323870 0.655585 29 6 0 5.190537 0.387174 -1.349128 30 6 0 6.379748 0.236125 -0.627246 31 6 0 7.625947 0.652944 -1.204315 32 1 0 -1.530208 -1.997644 1.061669 33 1 0 -0.313025 1.081603 1.107512 34 1 0 -1.735193 0.429375 1.952611 35 1 0 -0.160318 -2.178864 -1.666829 36 1 0 -1.815099 -2.714642 -1.308507 37 1 0 -0.436393 -3.527073 -0.546705 38 1 0 -1.012710 1.183290 -1.366103 39 1 0 -2.758107 0.033316 -2.532453 40 1 0 -5.983042 -1.274850 0.985307 41 1 0 -5.163977 -0.273348 -3.113408 42 1 0 -3.613132 2.120631 2.212748 43 1 0 3.102496 -1.307212 3.218096 44 1 0 -2.866900 4.390554 -1.200584 45 1 0 5.152772 -1.174195 2.194896 46 1 0 3.064219 0.097109 -1.336120 47 1 0 7.280695 -0.446801 1.210492 48 1 0 5.210195 0.820069 -2.342815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599896 4.266376 6.292658 0.000000 5 N 5.073730 3.506611 6.083426 2.957298 0.000000 6 N 2.560114 5.326236 8.705738 3.094917 4.810882 7 N 5.960640 4.643307 6.400531 2.824592 1.353463 8 N 7.159227 4.713923 5.975938 4.773206 2.188179 9 N 9.348039 12.813864 15.748214 9.486650 11.058637 10 C 3.851064 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372483 2.392313 3.829917 12 C 3.663058 2.940651 6.368664 2.407092 1.449619 13 C 5.014795 2.369919 4.133588 2.419612 2.855133 14 C 3.920872 4.115324 6.398706 2.823900 5.019499 15 C 1.745048 4.151704 7.838997 3.014549 4.311849 16 C 5.234237 1.352251 3.588345 3.734384 3.369537 17 C 6.251301 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247141 9.962934 4.363002 5.656116 19 C 6.542566 2.333216 2.343797 4.864672 4.395153 20 C 7.400015 4.108183 2.353820 4.133914 4.586351 21 C 5.942859 3.576951 5.813201 4.189440 1.340487 22 C 1.715562 6.006577 10.146956 5.111244 5.867910 23 C 7.497679 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622060 11.115765 5.148914 6.606782 25 C 7.097823 5.188738 6.301245 4.032982 2.089253 26 C 4.705642 8.724175 12.422787 6.530649 7.789058 27 C 4.968936 8.020893 11.039550 4.835886 6.609373 28 C 6.079628 9.992357 13.521553 7.446490 8.794829 29 C 6.287199 9.382034 12.256418 6.007840 7.765113 30 C 6.759446 10.288410 13.446887 7.222850 8.784891 31 C 8.190483 11.681280 14.707472 8.451270 10.023124 32 H 2.775281 2.360257 6.080102 3.304466 4.075738 33 H 3.334528 3.904170 7.419210 2.568645 2.075251 34 H 3.346035 2.317233 6.386497 3.352831 2.059631 35 H 4.387964 4.966486 6.945144 2.534410 5.202440 36 H 4.787586 3.924963 5.467801 3.116329 5.151492 37 H 3.827546 4.629337 7.092709 3.850253 5.928581 38 H 5.212923 4.584273 6.350717 0.972466 2.488877 39 H 6.458438 4.491683 4.493320 2.328601 3.847705 40 H 6.948980 2.570443 2.608375 5.836207 5.085342 41 H 8.352833 5.191097 2.597624 4.752808 5.391984 42 H 5.822928 3.152816 5.825059 4.845591 2.128035 43 H 2.452447 6.815650 11.105680 6.150808 6.683399 44 H 8.043879 6.190795 6.756446 4.633738 3.130106 45 H 4.439305 8.714740 12.667093 7.041143 8.081540 46 H 4.898186 7.387383 10.111359 3.882195 5.891550 47 H 6.780267 10.858738 14.518105 8.493276 9.731310 48 H 7.108246 9.845518 12.366832 6.148319 8.026232 6 7 8 9 10 6 N 0.000000 7 N 5.130259 0.000000 8 N 6.979977 2.254793 0.000000 9 N 7.612547 10.697918 12.767903 0.000000 10 C 3.203380 2.980928 4.424070 10.334273 0.000000 11 C 2.491427 4.471349 5.864646 10.046161 1.558375 12 C 3.551064 2.430197 3.603350 10.353227 1.548997 13 C 4.652166 3.361870 4.203290 11.780236 1.536037 14 C 3.034524 5.407031 6.926096 10.127911 2.553816 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509463 4.205401 4.389553 12.885801 2.574307 17 C 5.475739 3.644353 4.509938 12.167574 2.548410 18 C 1.379284 6.027046 7.802504 6.864833 4.411186 19 C 6.842339 5.099606 4.859972 14.184188 3.864219 20 C 6.815252 4.634754 4.967906 13.523808 3.842657 21 C 6.049061 2.199935 1.323606 12.300798 3.533918 22 C 2.314160 6.502308 7.984996 7.766154 4.791664 23 C 7.380633 5.253418 5.111332 14.449640 4.328432 24 C 2.458210 6.738666 8.669563 5.389341 5.515958 25 C 6.440663 1.321884 1.355363 11.802715 4.085027 26 C 3.736022 7.974251 9.821098 4.831786 6.818798 27 C 2.841323 6.461775 8.566190 4.832345 5.546840 28 C 4.873828 8.820949 10.747526 3.509326 7.912047 29 C 4.223921 7.475521 9.609655 3.509791 6.841012 30 C 5.069627 8.599519 10.652003 2.595179 7.922533 31 C 6.470769 9.730494 11.798619 1.159993 9.244015 32 H 3.327947 4.961069 5.978732 10.940127 2.140769 33 H 2.963642 2.720370 4.198931 9.368008 2.164683 34 H 3.990779 3.305019 3.917093 10.997451 2.197734 35 H 2.808369 5.334549 7.110474 9.347129 2.829927 36 H 4.068582 5.512331 6.830477 11.091604 2.771296 37 H 3.275027 6.411621 7.883649 10.194425 3.500352 38 H 3.769357 1.992637 4.082497 9.652589 1.934927 39 H 5.246926 3.540005 4.826444 11.463839 2.713404 40 H 7.577858 5.922428 5.387621 15.027216 4.725769 41 H 7.554732 5.218248 5.569379 13.929810 4.711392 42 H 6.374987 3.227742 2.152822 12.896838 3.924968 43 H 3.356717 7.350428 8.732390 7.730776 5.807821 44 H 7.161895 2.101101 2.150388 12.001396 4.923956 45 H 4.091006 8.430864 10.131148 5.633759 7.126029 46 H 2.472407 5.646700 7.817578 5.650010 4.744174 47 H 5.836495 9.801984 11.669116 3.492050 8.899937 48 H 4.856339 7.560028 9.748408 3.492513 7.154001 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838015 4.492072 17 C 3.567041 3.638492 1.394848 3.628274 4.912627 18 C 3.672784 4.411546 5.890144 4.293267 2.217670 19 C 4.447795 4.387819 2.448942 4.861072 5.831809 20 C 4.744613 4.798034 2.438513 4.689409 6.168574 21 C 4.829761 2.528396 3.456391 6.032849 5.414016 22 C 3.915461 4.551058 6.181979 4.770536 2.436318 23 C 5.075499 5.073334 2.792495 5.193697 6.529357 24 C 4.941010 5.523368 7.021053 5.352716 3.585949 25 C 5.612394 3.475148 4.082739 6.531264 6.171751 26 C 6.160047 6.702880 8.326528 6.588479 4.722505 27 C 5.225865 5.710049 7.008858 5.442162 4.126441 28 C 7.353917 7.816503 9.424268 7.674041 5.972483 29 C 6.587248 6.980409 8.277334 6.710039 5.511135 30 C 7.538296 7.938129 9.403705 7.727687 6.302803 31 C 8.919002 9.261755 10.705437 9.041688 7.719909 32 H 1.093370 2.820465 2.635077 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184148 2.624529 34 H 2.746416 1.088995 2.863250 4.224678 3.072342 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245534 2.704407 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780689 3.754840 39 H 3.754625 3.880245 2.130405 3.633757 4.938848 40 H 5.160705 5.067993 3.424296 5.641646 6.474509 41 H 5.625669 5.706040 3.422494 5.392158 7.024245 42 H 4.987941 2.864166 3.752779 6.272074 5.569086 43 H 4.950316 5.421676 7.181545 5.813786 3.495956 44 H 6.467529 4.458257 4.880718 7.254565 7.021154 45 H 6.338562 6.920609 8.607335 6.861665 4.845967 46 H 4.582873 5.062856 6.147759 4.727702 3.726421 47 H 8.289245 8.742243 10.415552 8.629908 6.866062 48 H 7.054414 7.379915 8.513125 7.064603 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630549 6.796698 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512200 4.146599 6.838991 4.231643 4.779691 22 C 6.655546 7.280628 1.367524 8.010965 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900534 7.769769 1.475712 9.254053 9.142609 25 C 4.684388 4.172357 7.311614 5.295856 4.835211 26 C 9.124104 9.134303 2.510020 10.489379 10.501548 27 C 8.073703 7.529188 2.484021 9.380172 8.907313 28 C 10.313386 10.123057 3.780481 11.671354 11.503167 29 C 9.392485 8.694721 3.763646 10.680734 10.061194 30 C 10.434967 9.928168 4.269690 11.759689 11.305403 31 C 11.782699 11.147544 5.704853 13.092404 12.514316 32 H 2.751626 3.851081 4.310075 3.981716 4.821304 33 H 4.138236 4.472326 3.619666 5.461279 5.724294 34 H 2.923691 4.160112 4.698726 4.202663 5.157699 35 H 4.564428 3.834092 4.110043 5.586310 4.990229 36 H 3.375771 3.006453 5.356515 4.162733 3.855263 37 H 4.557373 4.631749 4.321668 5.525826 5.585498 38 H 3.997464 2.872395 4.913057 5.045467 4.186750 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413430 4.633228 7.090501 4.059968 5.146710 43 H 7.572831 8.317697 2.212357 8.917988 9.575035 44 H 5.568860 4.711391 8.037545 6.063860 5.265443 45 H 9.262025 9.535381 2.740327 10.627910 10.875470 46 H 7.296746 6.558383 2.673252 8.561052 7.928152 47 H 11.252748 11.158064 4.654797 12.618371 12.535891 48 H 9.717816 8.765437 4.630817 10.952218 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793423 8.844268 0.000000 24 C 7.842922 2.537896 9.783398 0.000000 25 C 2.091282 7.716050 5.337619 8.015679 0.000000 26 C 8.968599 3.031573 11.090636 1.400532 9.218919 27 C 7.911800 3.763487 9.721586 1.400280 7.722745 28 C 9.999042 4.411665 12.189179 2.421699 10.037910 29 C 9.059574 4.946478 10.951933 2.422017 8.677980 30 C 10.040970 5.207937 12.127687 2.794163 9.793574 31 C 11.272962 6.619143 13.399382 4.229348 10.874149 32 H 4.832723 4.221107 4.846569 5.693976 5.970463 33 H 3.238961 3.841555 6.110555 4.617366 3.884533 34 H 2.644533 4.519187 5.146457 5.957273 4.136237 35 H 6.343415 4.880603 5.735329 4.918558 6.513546 36 H 6.019895 5.791773 4.337557 6.413328 6.495713 37 H 6.910559 4.657020 5.955677 5.393442 7.551914 38 H 3.704680 5.656241 5.087382 5.588690 3.184518 39 H 4.595924 7.261575 3.369160 7.389753 4.182953 40 H 4.722143 8.516180 2.161388 9.973690 6.026414 41 H 5.584130 9.420610 2.144251 9.811963 5.309037 42 H 1.080325 6.935556 4.875526 8.213551 3.150641 43 H 7.626830 1.079885 9.814517 2.942677 8.520633 44 H 3.135540 8.553145 5.900937 8.605754 1.080410 45 H 9.184287 2.744569 11.344296 2.162199 9.659377 46 H 7.222014 4.025508 8.807305 2.146580 6.913808 47 H 10.899186 5.074820 13.184701 3.404353 11.000457 48 H 9.326948 5.884772 11.093185 3.404988 8.707414 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757499 4.828246 6.832131 6.066836 6.965445 34 H 7.023434 6.362527 8.230698 7.672613 8.517351 35 H 6.212369 4.762256 7.163730 5.942822 7.048786 36 H 7.669813 6.423035 8.738873 7.661713 8.736513 37 H 6.492499 5.654644 7.606941 6.901272 7.786393 38 H 6.948169 5.177805 7.789835 6.254147 7.489424 39 H 8.782791 6.971162 9.663793 8.044030 9.336560 40 H 11.151002 10.207377 12.381709 11.535197 12.558740 41 H 11.193706 9.449233 12.122567 10.524492 11.819397 42 H 9.270894 8.448440 10.383526 9.653829 10.558153 43 H 2.929469 4.299336 4.257899 5.300037 5.282889 44 H 9.812747 8.162280 10.524457 8.998411 10.153251 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279829 3.311404 0.000000 34 H 9.881655 2.593495 1.778245 0.000000 35 H 8.298131 3.058454 4.283798 4.731119 0.000000 36 H 10.024212 2.492585 4.743927 4.530576 1.775881 37 H 9.105290 2.474359 4.898116 4.856639 1.774419 38 H 8.656433 4.034875 2.572678 3.479114 3.481535 39 H 10.486966 4.306999 4.508511 4.617252 3.520163 40 H 13.918168 4.511761 6.141408 4.678064 6.461824 41 H 12.964752 5.797304 6.571437 6.157510 5.546186 42 H 11.838383 4.756442 3.632057 2.540605 6.742307 43 H 6.622804 5.156435 4.671914 5.293432 5.938706 44 H 11.138652 6.907503 4.774803 5.187903 7.120409 45 H 4.583630 6.828213 6.012151 7.076312 6.644637 46 H 4.597356 5.589825 4.283263 5.827564 3.960690 47 H 2.675805 8.947585 7.746690 9.088711 8.163805 48 H 2.675812 8.059966 6.517600 8.175680 6.188131 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152551 4.691473 2.393580 0.000000 40 H 4.970546 6.179392 6.022938 4.948347 0.000000 41 H 4.520240 6.286870 4.733697 2.493945 4.298062 42 H 6.245960 7.042926 4.522055 5.254035 4.318840 43 H 6.830354 5.623633 6.644727 8.319405 9.355928 44 H 7.183436 8.308053 3.708364 4.557547 6.825340 45 H 7.949719 6.655161 7.500107 9.294510 11.201767 46 H 5.631558 5.100211 4.219246 5.944305 9.440563 47 H 9.706798 8.492895 8.836097 10.724631 13.291467 48 H 7.932133 7.348987 6.309552 8.009294 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041870 0.000000 43 H 10.463813 7.606608 0.000000 44 H 5.539625 4.166563 9.360713 0.000000 45 H 11.637221 9.364682 2.295269 10.334933 0.000000 46 H 8.426102 7.827907 4.765969 7.323265 4.294920 47 H 13.175586 11.237068 4.714672 11.497260 2.454834 48 H 10.460058 10.014775 6.315968 8.904635 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292736453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871567518 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3553 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000511 -0.000003451 -0.000002347 2 9 0.000000388 -0.000002264 -0.000000364 3 9 -0.000000342 0.000002003 0.000000457 4 8 -0.000000252 0.000001659 0.000000630 5 7 0.000000070 -0.000000968 0.000003336 6 7 -0.000000071 -0.000000397 -0.000001541 7 7 0.000000126 0.000000590 0.000003929 8 7 0.000000397 -0.000000901 0.000005675 9 7 -0.000000398 0.000001902 -0.000000560 10 6 -0.000000000 0.000000127 0.000000196 11 6 0.000000041 -0.000000396 -0.000001728 12 6 0.000000341 -0.000001380 0.000001469 13 6 -0.000000118 0.000000716 0.000000151 14 6 -0.000000274 0.000001151 -0.000003108 15 6 0.000000270 -0.000001231 -0.000001883 16 6 0.000000116 -0.000000554 0.000000020 17 6 -0.000000422 0.000002404 0.000000579 18 6 0.000000151 -0.000001544 -0.000001844 19 6 -0.000000027 -0.000000154 -0.000000007 20 6 -0.000000480 0.000002855 0.000000681 21 6 0.000000315 -0.000001532 0.000004224 22 6 0.000000553 -0.000003254 -0.000002057 23 6 -0.000000239 0.000001582 0.000000404 24 6 0.000000178 -0.000000810 -0.000001543 25 6 -0.000000118 0.000000667 0.000005680 26 6 0.000000336 -0.000001750 -0.000002034 27 6 -0.000000179 0.000000957 -0.000000918 28 6 0.000000091 -0.000001101 -0.000001753 29 6 -0.000000285 0.000001577 -0.000000496 30 6 -0.000000140 0.000000618 -0.000001096 31 6 -0.000000194 0.000001381 -0.000000748 32 1 0.000000204 -0.000001384 -0.000002168 33 1 0.000000286 -0.000001450 0.000001631 34 1 0.000000431 -0.000002558 0.000001088 35 1 -0.000000443 0.000002166 -0.000002700 36 1 -0.000000374 0.000001744 -0.000003041 37 1 -0.000000218 0.000000703 -0.000004436 38 1 -0.000000263 0.000001828 0.000001892 39 1 -0.000000568 0.000003352 0.000000800 40 1 0.000000207 -0.000001162 -0.000000178 41 1 -0.000000723 0.000004201 0.000000945 42 1 0.000000564 -0.000002823 0.000003719 43 1 0.000000735 -0.000004355 -0.000002317 44 1 -0.000000132 0.000001600 0.000006559 45 1 0.000000477 -0.000003097 -0.000002612 46 1 -0.000000296 0.000001653 -0.000000439 47 1 0.000000283 -0.000001853 -0.000002152 48 1 -0.000000514 0.000002933 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000035 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 138 139 166 DE= 7.73D-12 DEPred=-1.08D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00301 0.00364 0.00401 0.00474 0.00633 Eigenvalues --- 0.00933 0.01022 0.01200 0.01550 0.01706 Eigenvalues --- 0.01772 0.01874 0.01997 0.02103 0.02117 Eigenvalues --- 0.02150 0.02164 0.02194 0.02201 0.02214 Eigenvalues --- 0.02224 0.02246 0.02255 0.02270 0.02283 Eigenvalues --- 0.02285 0.02310 0.02333 0.02422 0.02468 Eigenvalues --- 0.02553 0.02703 0.03605 0.03983 0.04597 Eigenvalues --- 0.04964 0.05291 0.05546 0.05611 0.05660 Eigenvalues --- 0.05827 0.06037 0.06774 0.06921 0.07153 Eigenvalues --- 0.08030 0.08437 0.08581 0.09354 0.12438 Eigenvalues --- 0.14556 0.15292 0.15776 0.15947 0.15961 Eigenvalues --- 0.15999 0.16001 0.16008 0.16014 0.16016 Eigenvalues --- 0.16047 0.16106 0.16280 0.16541 0.17336 Eigenvalues --- 0.18491 0.19400 0.21807 0.22083 0.22319 Eigenvalues --- 0.22922 0.23170 0.23237 0.23978 0.24254 Eigenvalues --- 0.24577 0.24840 0.24986 0.25062 0.25296 Eigenvalues --- 0.25893 0.26222 0.26634 0.27484 0.27882 Eigenvalues --- 0.29079 0.29704 0.30253 0.31875 0.32344 Eigenvalues --- 0.32834 0.33798 0.34510 0.34562 0.34592 Eigenvalues --- 0.34653 0.34881 0.35108 0.35178 0.35441 Eigenvalues --- 0.35492 0.35546 0.35620 0.35652 0.35724 Eigenvalues --- 0.35789 0.36045 0.36085 0.36300 0.37368 Eigenvalues --- 0.39500 0.40739 0.42284 0.42611 0.43142 Eigenvalues --- 0.43664 0.44056 0.45896 0.46311 0.46682 Eigenvalues --- 0.46859 0.47128 0.47634 0.47765 0.48002 Eigenvalues --- 0.48874 0.50303 0.50377 0.52179 0.52527 Eigenvalues --- 0.53486 0.54856 0.56250 0.60549 0.61862 Eigenvalues --- 0.65721 0.75614 1.30753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.81000054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.00972755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 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0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.276171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701326 2.596191 2 9 0 -3.549690 -0.999784 1.766536 3 9 0 -6.991860 -0.956876 -1.398975 4 8 0 -0.814833 0.236482 -1.265653 5 7 0 -2.119181 2.019128 0.700681 6 7 0 1.555770 -1.052690 0.249863 7 7 0 -1.848934 2.725764 -0.421592 8 7 0 -3.658765 3.572143 0.623514 9 7 0 8.633150 0.990321 -1.670470 10 6 0 -1.514148 -0.222367 -0.134591 11 6 0 -0.878718 -1.580855 0.288815 12 6 0 -1.367174 0.817519 1.004018 13 6 0 -2.998762 -0.433020 -0.467692 14 6 0 -0.818949 -2.561856 -0.886565 15 6 0 0.489497 -1.408403 0.897813 16 6 0 -3.943045 -0.806072 0.487344 17 6 0 -3.470912 -0.247509 -1.767023 18 6 0 2.659022 -0.984273 1.074835 19 6 0 -5.286139 -0.988390 0.208167 20 6 0 -4.810069 -0.419817 -2.100278 21 6 0 -3.203777 2.529756 1.300527 22 6 0 2.417581 -1.300385 2.383232 23 6 0 -5.695397 -0.787355 -1.100649 24 6 0 3.954071 -0.573986 0.498436 25 6 0 -2.799274 3.644584 -0.421970 26 6 0 5.152261 -0.726589 1.207339 27 6 0 3.990501 -0.017006 -0.785787 28 6 0 6.357690 -0.323889 0.655578 29 6 0 5.190534 0.387196 -1.349118 30 6 0 6.379748 0.236126 -0.627244 31 6 0 7.625946 0.652945 -1.204313 32 1 0 -1.530210 -1.997639 1.061671 33 1 0 -0.313021 1.081606 1.107504 34 1 0 -1.735185 0.429379 1.952610 35 1 0 -0.160320 -2.178868 -1.666827 36 1 0 -1.815101 -2.714643 -1.308503 37 1 0 -0.436396 -3.527073 -0.546699 38 1 0 -1.012714 1.183288 -1.366110 39 1 0 -2.758103 0.033298 -2.532457 40 1 0 -5.983044 -1.274838 0.985308 41 1 0 -5.163972 -0.273374 -3.113414 42 1 0 -3.613120 2.120637 2.212756 43 1 0 3.102496 -1.307209 3.218096 44 1 0 -2.866909 4.390553 -1.200586 45 1 0 5.152774 -1.174231 2.194880 46 1 0 3.064214 0.097146 -1.336104 47 1 0 7.280699 -0.446836 1.210478 48 1 0 5.210190 0.820106 -2.342799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599898 4.266376 6.292657 0.000000 5 N 5.073730 3.506598 6.083433 2.957300 0.000000 6 N 2.560114 5.326239 8.705735 3.094917 4.810881 7 N 5.960644 4.643294 6.400531 2.824594 1.353463 8 N 7.159226 4.713906 5.975951 4.773210 2.188179 9 N 9.348038 12.813864 15.748213 9.486650 11.058636 10 C 3.851065 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107313 6.372479 2.392313 3.829917 12 C 3.663058 2.940646 6.368669 2.407091 1.449619 13 C 5.014795 2.369919 4.133588 2.419611 2.855134 14 C 3.920871 4.115332 6.398699 2.823901 5.019499 15 C 1.745048 4.151709 7.838994 3.014550 4.311848 16 C 5.234239 1.352251 3.588344 3.734384 3.369532 17 C 6.251299 3.613608 3.610504 2.745974 3.613084 18 C 2.534346 6.247143 9.962931 4.363003 5.656114 19 C 6.542567 2.333216 2.343797 4.864672 4.395152 20 C 7.400012 4.108183 2.353820 4.133913 4.586361 21 C 5.942856 3.576935 5.813216 4.189444 1.340487 22 C 1.715562 6.006580 10.146954 5.111245 5.867909 23 C 7.497678 3.587469 1.341101 4.989526 4.889832 24 C 3.981616 7.622061 11.115763 5.148914 6.606780 25 C 7.097825 5.188722 6.301250 4.032985 2.089253 26 C 4.705642 8.724178 12.422784 6.530651 7.789065 27 C 4.968936 8.020891 11.039547 4.835883 6.609360 28 C 6.079628 9.992360 13.521551 7.446491 8.794834 29 C 6.287198 9.382032 12.256416 6.007837 7.765102 30 C 6.759445 10.288410 13.446885 7.222850 8.784889 31 C 8.190483 11.681280 14.707470 8.451270 10.023122 32 H 2.775281 2.360265 6.080097 3.304466 4.075736 33 H 3.334533 3.904169 7.419214 2.568642 2.075251 34 H 3.346031 2.317230 6.386505 3.352830 2.059631 35 H 4.387963 4.966493 6.945138 2.534411 5.202442 36 H 4.787585 3.924972 5.467793 3.116330 5.151493 37 H 3.827544 4.629347 7.092700 3.850254 5.928581 38 H 5.212928 4.584269 6.350714 0.972466 2.488880 39 H 6.458435 4.491682 4.493320 2.328600 3.847717 40 H 6.948982 2.570444 2.608374 5.836207 5.085338 41 H 8.352829 5.191097 2.597624 4.752808 5.391998 42 H 5.822922 3.152802 5.825080 4.845594 2.128034 43 H 2.452447 6.815652 11.105678 6.150809 6.683398 44 H 8.043882 6.190778 6.756447 4.633741 3.130106 45 H 4.439305 8.714746 12.667090 7.041146 8.081553 46 H 4.898184 7.387378 10.111357 3.882188 5.891527 47 H 6.780267 10.858742 14.518103 8.493279 9.731321 48 H 7.108246 9.845514 12.366831 6.148314 8.026214 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979976 2.254793 0.000000 9 N 7.612548 10.697923 12.767902 0.000000 10 C 3.203379 2.980927 4.424072 10.334273 0.000000 11 C 2.491426 4.471349 5.864646 10.046162 1.558375 12 C 3.551061 2.430197 3.603350 10.353223 1.548997 13 C 4.652165 3.361866 4.203292 11.780235 1.536037 14 C 3.034525 5.407032 6.926098 10.127914 2.553816 15 C 1.297424 4.929547 6.487616 8.869557 2.546985 16 C 5.509463 4.205392 4.389547 12.885801 2.574307 17 C 5.475735 3.644358 4.509955 12.167574 2.548410 18 C 1.379284 6.027050 7.802502 6.864833 4.411185 19 C 6.842338 5.099599 4.859971 14.184188 3.864220 20 C 6.815248 4.634759 4.967926 13.523808 3.842657 21 C 6.049058 2.199935 1.323605 12.300794 3.533920 22 C 2.314160 6.502313 7.984993 7.766153 4.791664 23 C 7.380631 5.253417 5.111343 14.449640 4.328432 24 C 2.458210 6.738670 8.669562 5.389340 5.515957 25 C 6.440664 1.321884 1.355363 11.802720 4.085027 26 C 3.736020 7.974264 9.821106 4.831786 6.818799 27 C 2.841325 6.461766 8.566177 4.832345 5.546836 28 C 4.873827 8.820962 10.747533 3.509325 7.912048 29 C 4.223922 7.475514 9.609643 3.509791 6.841008 30 C 5.069628 8.599523 10.652001 2.595179 7.922531 31 C 6.470770 9.730498 11.798618 1.159993 9.244014 32 H 3.327947 4.961067 5.978729 10.940128 2.140769 33 H 2.963638 2.720371 4.198931 9.368001 2.164682 34 H 3.990773 3.305019 3.917093 10.997443 2.197734 35 H 2.808370 5.334551 7.110478 9.347133 2.829928 36 H 4.068583 5.512330 6.830480 11.091607 2.771297 37 H 3.275028 6.411621 7.883650 10.194429 3.500352 38 H 3.769360 1.992639 4.082502 9.652593 1.934927 39 H 5.246921 3.540016 4.826466 11.463838 2.713403 40 H 7.577859 5.922418 5.387614 15.027216 4.725770 41 H 7.554727 5.218257 5.569406 13.929809 4.711391 42 H 6.374981 3.227742 2.152822 12.896829 3.924970 43 H 3.356717 7.350432 8.732386 7.730774 5.807821 44 H 7.161898 2.101101 2.150388 12.001405 4.923956 45 H 4.091003 8.430884 10.131163 5.633759 7.126032 46 H 2.472411 5.646679 7.817554 5.650010 4.744167 47 H 5.836493 9.802002 11.669129 3.492049 8.899939 48 H 4.856341 7.560014 9.748389 3.492514 7.153996 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088383 1.393891 3.838018 4.492073 17 C 3.567036 3.638497 1.394848 3.628266 4.912623 18 C 3.672783 4.411543 5.890143 4.293267 2.217670 19 C 4.447795 4.387821 2.448942 4.861072 5.831809 20 C 4.744607 4.798040 2.438513 4.689400 6.168570 21 C 4.829760 2.528396 3.456396 6.032851 5.414015 22 C 3.915461 4.551057 6.181979 4.770535 2.436318 23 C 5.075495 5.073338 2.792495 5.193692 6.529355 24 C 4.941010 5.523364 7.021051 5.352717 3.585949 25 C 5.612394 3.475148 4.082737 6.531266 6.171753 26 C 6.160045 6.702882 8.326529 6.588474 4.722503 27 C 5.225867 5.710036 7.008855 5.442171 4.126442 28 C 7.353916 7.816505 9.424269 7.674038 5.972482 29 C 6.587250 6.980398 8.277332 6.710048 5.511136 30 C 7.538296 7.938124 9.403704 7.727690 6.302803 31 C 8.919003 9.261750 10.705436 9.041691 7.719909 32 H 1.093370 2.820464 2.635076 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184147 2.624529 34 H 2.746414 1.088995 2.863253 4.224676 3.072337 35 H 2.167545 4.191448 3.541562 1.090542 2.755586 36 H 2.171109 4.245534 2.704407 1.092563 3.447502 37 H 2.163677 4.706012 4.018099 1.092474 2.726290 38 H 3.224472 2.424239 2.713668 3.780689 3.754844 39 H 3.754618 3.880251 2.130405 3.633745 4.938843 40 H 5.160706 5.067994 3.424296 5.641648 6.474510 41 H 5.625662 5.706047 3.422494 5.392145 7.024240 42 H 4.987940 2.864165 3.752786 6.272075 5.569082 43 H 4.950316 5.421674 7.181544 5.813786 3.495956 44 H 6.467529 4.458257 4.880715 7.254567 7.021156 45 H 6.338559 6.920617 8.607335 6.861654 4.845964 46 H 4.582877 5.062835 6.147755 4.727719 3.726423 47 H 8.289243 8.742249 10.415553 8.629901 6.866061 48 H 7.054418 7.379899 8.513122 7.064617 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630549 6.796695 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135556 2.424631 0.000000 21 C 3.512197 4.146615 6.838987 4.231646 4.779710 22 C 6.655547 7.280626 1.367524 8.010965 8.550801 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900534 7.769766 1.475712 9.254052 9.142606 25 C 4.684378 4.172367 7.311617 5.295849 4.835222 26 C 9.124105 9.134300 2.510020 10.489379 10.501546 27 C 8.073700 7.529185 2.484021 9.380170 8.907310 28 C 10.313387 10.123055 3.780481 11.671354 11.503165 29 C 9.392483 8.694718 3.763646 10.680732 10.061191 30 C 10.434966 9.928166 4.269690 11.759688 11.305401 31 C 11.782699 11.147543 5.704853 13.092404 12.514314 32 H 2.751628 3.851076 4.310075 3.981715 4.821298 33 H 4.138236 4.472328 3.619663 5.461281 5.724297 34 H 2.923694 4.160118 4.698719 4.202668 5.157707 35 H 4.564431 3.834084 4.110043 5.586310 4.990221 36 H 3.375775 3.006443 5.356516 4.162733 3.855252 37 H 4.557377 4.631740 4.321669 5.525825 5.585487 38 H 3.997460 2.872394 4.913062 5.045463 4.186748 39 H 3.350795 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902024 3.399864 1.083115 42 H 3.413432 4.633246 7.090493 4.059977 5.146732 43 H 7.572832 8.317695 2.212357 8.917988 9.575033 44 H 5.568849 4.711399 8.037550 6.063850 5.265452 45 H 9.262027 9.535379 2.740326 10.627910 10.875467 46 H 7.296742 6.558379 2.673252 8.561049 7.928149 47 H 11.252751 11.158063 4.654797 12.618372 12.535889 48 H 9.717812 8.765435 4.630817 10.952215 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793436 8.844266 0.000000 24 C 7.842918 2.537896 9.783396 0.000000 25 C 2.091282 7.716052 5.337622 8.015682 0.000000 26 C 8.968603 3.031574 11.090635 1.400532 9.218932 27 C 7.911785 3.763486 9.721584 1.400280 7.722736 28 C 9.999046 4.411666 12.189178 2.421699 10.037923 29 C 9.059561 4.946477 10.951931 2.422017 8.677973 30 C 10.040966 5.207936 12.127685 2.794162 9.793578 31 C 11.272957 6.619143 13.399381 4.229348 10.874153 32 H 4.832720 4.221107 4.846565 5.693976 5.970460 33 H 3.238961 3.841556 6.110558 4.617361 3.884534 34 H 2.644533 4.519180 5.146465 5.957265 4.136237 35 H 6.343418 4.880603 5.735324 4.918560 6.513550 36 H 6.019898 5.791773 4.337550 6.413330 6.495715 37 H 6.910559 4.657019 5.955670 5.393444 7.551915 38 H 3.704685 5.656246 5.087379 5.588694 3.184522 39 H 4.595944 7.261572 3.369160 7.389750 4.182971 40 H 4.722141 8.516181 2.161388 9.973690 6.026403 41 H 5.584154 9.420606 2.144251 9.811959 5.309055 42 H 1.080325 6.935547 4.875545 8.213542 3.150642 43 H 7.626824 1.079885 9.814516 2.942677 8.520635 44 H 3.135540 8.553149 5.900937 8.605759 1.080410 45 H 9.184298 2.744571 11.344294 2.162199 9.659397 46 H 7.221989 4.025505 8.807302 2.146580 6.913787 47 H 10.899195 5.074821 13.184700 3.404353 11.000475 48 H 9.326928 5.884770 11.093183 3.404988 8.707398 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803838 6.149330 8.073743 7.527798 8.391041 33 H 5.757503 4.828230 6.832133 6.066821 6.965439 34 H 7.023433 6.362512 8.230695 7.672599 8.517343 35 H 6.212363 4.762268 7.163726 5.942832 7.048788 36 H 7.669808 6.423044 8.738870 7.661721 8.736515 37 H 6.492492 5.654658 7.606936 6.901284 7.786397 38 H 6.948178 5.177802 7.789843 6.254145 7.489427 39 H 8.782788 6.971158 9.663790 8.044027 9.336557 40 H 11.151003 10.207375 12.381710 11.535195 12.558740 41 H 11.193702 9.449229 12.122563 10.524489 11.819394 42 H 9.270894 8.448422 10.383524 9.653812 10.558143 43 H 2.929471 4.299332 4.257900 5.300033 5.282888 44 H 9.812764 8.162273 10.524473 8.998406 10.153258 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279822 3.311405 0.000000 34 H 9.881646 2.593493 1.778245 0.000000 35 H 8.298134 3.058454 4.283797 4.731118 0.000000 36 H 10.024215 2.492585 4.743927 4.530576 1.775881 37 H 9.105294 2.474359 4.898116 4.856636 1.774419 38 H 8.656436 4.034875 2.572679 3.479116 3.481536 39 H 10.486964 4.306992 4.508514 4.617258 3.520152 40 H 13.918168 4.511762 6.141410 4.678069 6.461826 41 H 12.964750 5.797296 6.571441 6.157519 5.546174 42 H 11.838374 4.756438 3.632055 2.540604 6.742309 43 H 6.622802 5.156436 4.671915 5.293425 5.938706 44 H 11.138660 6.907501 4.774804 5.187903 7.120414 45 H 4.583630 6.828210 6.012163 7.076316 6.644626 46 H 4.597357 5.589828 4.283235 5.827543 3.960711 47 H 2.675804 8.947584 7.746697 9.088712 8.163797 48 H 2.675812 8.059969 6.517579 8.175662 6.188147 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815712 0.000000 39 H 3.152538 4.691461 2.393581 0.000000 40 H 4.970548 6.179394 6.022934 4.948347 0.000000 41 H 4.520225 6.286856 4.733696 2.493945 4.298062 42 H 6.245964 7.042925 4.522059 5.254054 4.318843 43 H 6.830353 5.623632 6.644732 8.319402 9.355929 44 H 7.183436 8.308054 3.708367 4.557565 6.825326 45 H 7.949708 6.655145 7.500119 9.294506 11.201769 46 H 5.631575 5.100235 4.219235 5.944301 9.440559 47 H 9.706791 8.492885 8.836108 10.724628 13.291469 48 H 7.932146 7.349006 6.309545 8.009291 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041897 0.000000 43 H 10.463810 7.606598 0.000000 44 H 5.539641 4.166564 9.360717 0.000000 45 H 11.637215 9.364688 2.295277 10.334956 0.000000 46 H 8.426099 7.827881 4.765964 7.323246 4.294920 47 H 13.175582 11.237071 4.714674 11.497282 2.454835 48 H 10.460057 10.014753 6.315964 8.904621 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292607532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871438577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000444 -0.000003441 -0.000002371 2 9 0.000000335 -0.000002273 -0.000000435 3 9 -0.000000448 0.000002024 0.000000435 4 8 -0.000000225 0.000001627 0.000000571 5 7 0.000000060 -0.000000793 0.000002984 6 7 0.000000120 -0.000000403 -0.000001489 7 7 0.000000031 0.000000528 0.000004297 8 7 0.000000146 -0.000000653 0.000005552 9 7 -0.000000509 0.000001887 -0.000000541 10 6 -0.000000081 0.000000103 0.000000402 11 6 0.000000081 -0.000000436 -0.000001821 12 6 0.000000253 -0.000001134 0.000001433 13 6 -0.000000207 0.000000621 -0.000000002 14 6 -0.000000296 0.000001106 -0.000003141 15 6 0.000000169 -0.000001182 -0.000001752 16 6 0.000000287 -0.000000610 0.000000132 17 6 -0.000000400 0.000002483 0.000000656 18 6 0.000000218 -0.000001454 -0.000001789 19 6 -0.000000107 -0.000000176 -0.000000070 20 6 -0.000000495 0.000002882 0.000000678 21 6 0.000000715 -0.000001892 0.000004219 22 6 0.000000630 -0.000003279 -0.000002194 23 6 -0.000000088 0.000001591 0.000000463 24 6 0.000000108 -0.000000855 -0.000001550 25 6 0.000000100 0.000000467 0.000005681 26 6 0.000000258 -0.000001666 -0.000002081 27 6 -0.000000223 0.000000850 -0.000000866 28 6 -0.000000001 -0.000001104 -0.000001633 29 6 -0.000000315 0.000001500 -0.000000494 30 6 -0.000000155 0.000000642 -0.000001116 31 6 0.000000030 0.000001432 -0.000000823 32 1 0.000000224 -0.000001395 -0.000002161 33 1 0.000000270 -0.000001473 0.000001645 34 1 0.000000431 -0.000002570 0.000001061 35 1 -0.000000433 0.000002178 -0.000002700 36 1 -0.000000379 0.000001743 -0.000003038 37 1 -0.000000211 0.000000701 -0.000004449 38 1 -0.000000238 0.000001867 0.000001929 39 1 -0.000000590 0.000003368 0.000000801 40 1 0.000000224 -0.000001195 -0.000000165 41 1 -0.000000743 0.000004250 0.000000959 42 1 0.000000423 -0.000002812 0.000003798 43 1 0.000000729 -0.000004367 -0.000002349 44 1 -0.000000168 0.000001658 0.000006554 45 1 0.000000475 -0.000003039 -0.000002566 46 1 -0.000000262 0.000001587 -0.000000474 47 1 0.000000307 -0.000001780 -0.000002114 48 1 -0.000000495 0.000002887 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006554 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000087 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 138 139 167 DE= 1.68D-11 DEPred=-5.28D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 4.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00302 0.00311 0.00445 0.00518 0.00627 Eigenvalues --- 0.00978 0.01040 0.01200 0.01550 0.01688 Eigenvalues --- 0.01757 0.01873 0.01997 0.02102 0.02117 Eigenvalues --- 0.02150 0.02165 0.02194 0.02202 0.02214 Eigenvalues --- 0.02224 0.02247 0.02257 0.02271 0.02282 Eigenvalues --- 0.02284 0.02313 0.02329 0.02430 0.02466 Eigenvalues --- 0.02547 0.02704 0.03616 0.03985 0.04647 Eigenvalues --- 0.04978 0.05294 0.05546 0.05612 0.05670 Eigenvalues --- 0.05829 0.06095 0.06770 0.06931 0.07131 Eigenvalues --- 0.08116 0.08440 0.08592 0.09354 0.12427 Eigenvalues --- 0.14561 0.15304 0.15775 0.15953 0.15959 Eigenvalues --- 0.15999 0.16001 0.16008 0.16014 0.16015 Eigenvalues --- 0.16047 0.16107 0.16284 0.16537 0.17375 Eigenvalues --- 0.18510 0.19417 0.21806 0.22083 0.22280 Eigenvalues --- 0.22919 0.23135 0.23255 0.23991 0.24237 Eigenvalues --- 0.24588 0.24839 0.24983 0.25054 0.25300 Eigenvalues --- 0.25891 0.26205 0.26636 0.27481 0.27919 Eigenvalues --- 0.29078 0.29723 0.30253 0.31878 0.32334 Eigenvalues --- 0.32842 0.33799 0.34510 0.34563 0.34593 Eigenvalues --- 0.34653 0.34891 0.35116 0.35179 0.35443 Eigenvalues --- 0.35493 0.35546 0.35619 0.35652 0.35724 Eigenvalues --- 0.35789 0.36045 0.36086 0.36299 0.37338 Eigenvalues --- 0.39463 0.40737 0.42308 0.42611 0.43145 Eigenvalues --- 0.43636 0.44061 0.45876 0.46243 0.46694 Eigenvalues --- 0.46862 0.47113 0.47633 0.47765 0.47995 Eigenvalues --- 0.48889 0.50277 0.50362 0.52138 0.52513 Eigenvalues --- 0.53476 0.54858 0.56251 0.60567 0.61840 Eigenvalues --- 0.65712 0.76030 1.30906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.97376888D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.02209420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00001 -0.00001 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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-0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 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-1.02798 D11 1.05839 -0.00000 0.00000 -0.00002 -0.00002 1.05837 D12 3.12152 -0.00000 0.00000 -0.00002 -0.00002 3.12151 D13 1.97335 -0.00000 0.00000 -0.00002 -0.00002 1.97333 D14 -2.22349 -0.00000 0.00000 -0.00002 -0.00002 -2.22351 D15 -0.16036 0.00000 0.00000 -0.00002 -0.00002 -0.16038 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02901 0.00000 0.00000 0.00000 0.00000 -3.02901 D19 0.11911 -0.00000 0.00000 0.00000 0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 -0.00001 -0.00001 -0.92114 D31 1.25054 -0.00000 0.00000 -0.00001 -0.00001 1.25054 D32 -2.98699 -0.00000 0.00000 -0.00001 -0.00001 -2.98699 D33 -2.99194 -0.00000 0.00000 -0.00001 -0.00001 -2.99195 D34 -0.82026 -0.00000 0.00000 -0.00001 -0.00001 -0.82027 D35 1.22539 -0.00000 0.00000 -0.00001 -0.00001 1.22538 D36 1.17489 0.00000 0.00000 -0.00001 -0.00001 1.17489 D37 -2.93662 0.00000 0.00000 -0.00001 -0.00001 -2.93662 D38 -0.89096 0.00000 0.00000 -0.00001 -0.00001 -0.89097 D39 1.23018 -0.00000 0.00000 -0.00002 -0.00002 1.23016 D40 -0.85397 -0.00000 0.00000 -0.00002 -0.00002 -0.85399 D41 -2.96117 -0.00000 0.00000 -0.00002 -0.00002 -2.96118 D42 -2.99821 -0.00000 0.00000 -0.00001 -0.00001 -2.99823 D43 1.20082 -0.00000 0.00000 -0.00002 -0.00002 1.20081 D44 -0.90637 -0.00000 0.00000 -0.00002 -0.00002 -0.90639 D45 -0.88801 0.00000 0.00000 -0.00001 -0.00001 -0.88803 D46 -2.97216 0.00000 0.00000 -0.00001 -0.00001 -2.97217 D47 1.20383 0.00000 0.00000 -0.00002 -0.00002 1.20382 D48 -3.07150 -0.00000 0.00000 -0.00002 -0.00002 -3.07152 D49 0.06365 -0.00000 0.00000 -0.00004 -0.00004 0.06362 D50 1.14882 -0.00000 0.00000 -0.00002 -0.00002 1.14880 D51 -1.99921 -0.00000 0.00000 -0.00004 -0.00004 -1.99925 D52 -0.96988 -0.00000 0.00000 -0.00002 -0.00002 -0.96990 D53 2.16528 -0.00000 0.00000 -0.00004 -0.00004 2.16524 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07252 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22225 -0.00000 0.00000 -0.00001 -0.00001 -1.22226 D65 -2.17096 -0.00000 0.00000 -0.00001 -0.00001 -2.17098 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 0.00000 -0.00001 -0.00001 -0.10476 D68 3.02619 -0.00000 0.00000 -0.00001 -0.00001 3.02618 D69 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00453 D70 3.13089 -0.00000 0.00000 -0.00001 -0.00001 3.13087 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00002 0.00002 -3.13278 D74 0.01623 0.00000 0.00000 0.00001 0.00001 0.01625 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 -0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92631 -0.00000 0.00000 -0.00005 -0.00005 -2.92636 D90 0.21691 -0.00000 0.00000 -0.00005 -0.00005 0.21687 D91 0.22996 -0.00000 0.00000 -0.00005 -0.00005 0.22991 D92 -2.91001 -0.00000 0.00000 -0.00005 -0.00005 -2.91005 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.394813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763184 -1.701324 2.596199 2 9 0 -3.549687 -0.999867 1.766520 3 9 0 -6.991864 -0.956823 -1.398981 4 8 0 -0.814825 0.236478 -1.265632 5 7 0 -2.119186 2.019117 0.700689 6 7 0 1.555772 -1.052701 0.249867 7 7 0 -1.848895 2.725767 -0.421563 8 7 0 -3.658766 3.572132 0.623482 9 7 0 8.633134 0.990336 -1.670498 10 6 0 -1.514147 -0.222378 -0.134578 11 6 0 -0.878715 -1.580866 0.288824 12 6 0 -1.367191 0.817502 1.004038 13 6 0 -2.998760 -0.433029 -0.467690 14 6 0 -0.818948 -2.561862 -0.886561 15 6 0 0.489500 -1.408412 0.897820 16 6 0 -3.943042 -0.806110 0.487336 17 6 0 -3.470911 -0.247467 -1.767012 18 6 0 2.659025 -0.984276 1.074838 19 6 0 -5.286138 -0.988410 0.208155 20 6 0 -4.810071 -0.419755 -2.100270 21 6 0 -3.203805 2.529736 1.300500 22 6 0 2.417586 -1.300383 2.383236 23 6 0 -5.695399 -0.787323 -1.100652 24 6 0 3.954072 -0.573989 0.498433 25 6 0 -2.799235 3.644588 -0.421967 26 6 0 5.152257 -0.726530 1.207356 27 6 0 3.990503 -0.017069 -0.785817 28 6 0 6.357683 -0.323827 0.655589 29 6 0 5.190533 0.387135 -1.349153 30 6 0 6.379742 0.236129 -0.627258 31 6 0 7.625936 0.652954 -1.204333 32 1 0 -1.530205 -1.997655 1.061678 33 1 0 -0.313040 1.081586 1.107550 34 1 0 -1.735226 0.429359 1.952619 35 1 0 -0.160320 -2.178870 -1.666822 36 1 0 -1.815101 -2.714647 -1.308498 37 1 0 -0.436394 -3.527082 -0.546701 38 1 0 -1.012685 1.183290 -1.366074 39 1 0 -2.758103 0.033363 -2.532439 40 1 0 -5.983042 -1.274883 0.985288 41 1 0 -5.163976 -0.273271 -3.113399 42 1 0 -3.613186 2.120607 2.212707 43 1 0 3.102502 -1.307205 3.218099 44 1 0 -2.866839 4.390566 -1.200575 45 1 0 5.152771 -1.174123 2.194919 46 1 0 3.064220 0.097034 -1.336150 47 1 0 7.280688 -0.446724 1.210507 48 1 0 5.210190 0.819999 -2.342854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755370 4.676626 0.000000 4 O 4.599884 4.266376 6.292659 0.000000 5 N 5.073725 3.506650 6.083406 2.957292 0.000000 6 N 2.560114 5.326231 8.705744 3.094907 4.810885 7 N 5.960619 4.643356 6.400543 2.824590 1.353464 8 N 7.159231 4.713981 5.975896 4.773190 2.188179 9 N 9.348040 12.813865 15.748197 9.486630 11.058630 10 C 3.851059 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107288 6.372496 2.392312 3.829919 12 C 3.663053 2.940663 6.368648 2.407094 1.449619 13 C 5.014798 2.369920 4.133587 2.419612 2.855132 14 C 3.920878 4.115289 6.398720 2.823902 5.019497 15 C 1.745048 4.151696 7.839008 3.014540 4.311851 16 C 5.234241 1.352251 3.588345 3.734385 3.369552 17 C 6.251310 3.613608 3.610504 2.745975 3.613048 18 C 2.534346 6.247140 9.962940 4.362989 5.656116 19 C 6.542576 2.333216 2.343797 4.864673 4.395156 20 C 7.400028 4.108183 2.353820 4.133915 4.586320 21 C 5.942870 3.576998 5.813147 4.189426 1.340487 22 C 1.715563 6.006579 10.146968 5.111229 5.867908 23 C 7.497692 3.587468 1.341101 4.989528 4.889809 24 C 3.981617 7.622061 11.115766 5.148899 6.606782 25 C 7.097811 5.188797 6.301244 4.032972 2.089253 26 C 4.705643 8.724174 12.422790 6.530630 7.789042 27 C 4.968937 8.020897 11.039542 4.835875 6.609391 28 C 6.079629 9.992356 13.521552 7.446470 8.794813 29 C 6.287200 9.382038 12.256406 6.007828 7.765127 30 C 6.759448 10.288412 13.446878 7.222833 8.784888 31 C 8.190485 11.681281 14.707459 8.451252 10.023119 32 H 2.775284 2.360230 6.080123 3.304466 4.075741 33 H 3.334505 3.904174 7.419198 2.568656 2.075250 34 H 3.346051 2.317237 6.386467 3.352832 2.059631 35 H 4.387967 4.966457 6.945151 2.534411 5.202438 36 H 4.787592 3.924919 5.467816 3.116333 5.151487 37 H 3.827558 4.629297 7.092728 3.850254 5.928582 38 H 5.212900 4.584289 6.350728 0.972466 2.488867 39 H 6.458446 4.491683 4.493320 2.328602 3.847668 40 H 6.948989 2.570443 2.608375 5.836208 5.085353 41 H 8.352848 5.191097 2.597623 4.752810 5.391944 42 H 5.822957 3.152852 5.824975 4.845576 2.128036 43 H 2.452448 6.815655 11.105693 6.150793 6.683396 44 H 8.043860 6.190857 6.756461 4.633729 3.130107 45 H 4.439307 8.714738 12.667103 7.041123 8.081513 46 H 4.898186 7.387389 10.111349 3.882191 5.891588 47 H 6.780268 10.858736 14.518105 8.493254 9.731285 48 H 7.108247 9.845522 12.366815 6.148310 8.026256 6 7 8 9 10 6 N 0.000000 7 N 5.130243 0.000000 8 N 6.979977 2.254792 0.000000 9 N 7.612546 10.697873 12.767883 0.000000 10 C 3.203379 2.980936 4.424065 10.334266 0.000000 11 C 2.491426 4.471352 5.864646 10.046158 1.558375 12 C 3.551077 2.430196 3.603349 10.353237 1.548998 13 C 4.652165 3.361891 4.203282 11.780224 1.536038 14 C 3.034523 5.407036 6.926088 10.127908 2.553814 15 C 1.297424 4.929533 6.487619 8.869556 2.546983 16 C 5.509461 4.205438 4.389574 12.885794 2.574306 17 C 5.475742 3.644351 4.509888 12.167555 2.548411 18 C 1.379284 6.027020 7.802503 6.864834 4.411183 19 C 6.842340 5.099638 4.859978 14.184179 3.864219 20 C 6.815257 4.634753 4.967846 13.523788 3.842658 21 C 6.049071 2.199935 1.323606 12.300801 3.533911 22 C 2.314159 6.502280 7.984998 7.766157 4.791660 23 C 7.380637 5.253433 5.111298 14.449625 4.328432 24 C 2.458209 6.738635 8.669559 5.389341 5.515954 25 C 6.440649 1.321884 1.355362 11.802667 4.085030 26 C 3.736024 7.974200 9.821076 4.831788 6.818791 27 C 2.841319 6.461764 8.566201 4.832344 5.546840 28 C 4.873830 8.820896 10.747501 3.509328 7.912040 29 C 4.223917 7.475504 9.609661 3.509789 6.841011 30 C 5.069627 8.599481 10.651991 2.595179 7.922528 31 C 6.470769 9.730452 11.798602 1.159993 9.244009 32 H 3.327947 4.961077 5.978739 10.940125 2.140770 33 H 2.963657 2.720362 4.198931 9.368026 2.164686 34 H 3.990807 3.305019 3.917095 10.997480 2.197732 35 H 2.808367 5.334549 7.110460 9.347123 2.829926 36 H 4.068581 5.512341 6.830464 11.091599 2.771293 37 H 3.275028 6.411625 7.883644 10.194426 3.500351 38 H 3.769337 1.992632 4.082480 9.652551 1.934929 39 H 5.246931 3.539985 4.826377 11.463814 2.713405 40 H 7.577858 5.922466 5.387646 15.027210 4.725769 41 H 7.554740 5.218235 5.569297 13.929786 4.711393 42 H 6.375010 3.227743 2.152822 12.896866 3.924957 43 H 3.356716 7.350397 8.732394 7.730780 5.807817 44 H 7.161873 2.101101 2.150388 12.001324 4.923960 45 H 4.091011 8.430803 10.131117 5.633760 7.126021 46 H 2.472399 5.646716 7.817608 5.650007 4.744180 47 H 5.836498 9.801920 11.669081 3.492053 8.899928 48 H 4.856334 7.560026 9.748424 3.492510 7.154002 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526743 2.528207 0.000000 14 C 1.532140 3.910887 3.075543 0.000000 15 C 1.507525 2.900565 3.870910 2.495295 0.000000 16 C 3.166979 3.088383 1.393891 3.837998 4.492071 17 C 3.567057 3.638478 1.394848 3.628296 4.912635 18 C 3.672784 4.411556 5.890143 4.293268 2.217670 19 C 4.447796 4.387813 2.448942 4.861065 5.831813 20 C 4.744630 4.798016 2.438513 4.689433 6.168585 21 C 4.829761 2.528396 3.456373 6.032840 5.414025 22 C 3.915461 4.551062 6.181980 4.770540 2.436318 23 C 5.075509 5.073319 2.792495 5.193708 6.529366 24 C 4.941009 5.523380 7.021049 5.352716 3.585949 25 C 5.612396 3.475148 4.082751 6.531264 6.171744 26 C 6.160050 6.702878 8.326524 6.588491 4.722508 27 C 5.225859 5.710076 7.008853 5.442145 4.126438 28 C 7.353919 7.816504 9.424262 7.674051 5.972484 29 C 6.587243 6.980434 8.277328 6.710025 5.511132 30 C 7.538294 7.938141 9.403698 7.727686 6.302803 31 C 8.919000 9.261766 10.705427 9.041686 7.719909 32 H 1.093369 2.820462 2.635085 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184154 2.624528 34 H 2.746422 1.088996 2.863236 4.224679 3.072363 35 H 2.167545 4.191453 3.541556 1.090542 2.755587 36 H 2.171109 4.245530 2.704402 1.092564 3.447503 37 H 2.163678 4.706015 4.018099 1.092474 2.726295 38 H 3.224469 2.424233 2.713683 3.780693 3.754823 39 H 3.754645 3.880229 2.130405 3.633791 4.938858 40 H 5.160702 5.067989 3.424296 5.641631 6.474511 41 H 5.625690 5.706020 3.422494 5.392192 7.024260 42 H 4.987942 2.864168 3.752746 6.272061 5.569105 43 H 4.950316 5.421678 7.181547 5.813791 3.495957 44 H 6.467531 4.458257 4.880737 7.254566 7.021141 45 H 6.338570 6.920597 8.607332 6.861688 4.845973 46 H 4.582862 5.062900 6.147757 4.727669 3.726415 47 H 8.289249 8.742237 10.415545 8.629925 6.866065 48 H 7.054406 7.379948 8.513118 7.064579 6.144322 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796698 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135563 2.424631 0.000000 21 C 3.512204 4.146545 6.839004 4.231629 4.779626 22 C 6.655549 7.280632 1.367524 8.010972 8.550811 23 C 2.364912 2.384077 8.635272 1.385967 1.384972 24 C 7.900533 7.769764 1.475712 9.254053 9.142606 25 C 4.684425 4.172336 7.311593 5.295887 4.835188 26 C 9.124102 9.134298 2.510021 10.489380 10.501547 27 C 8.073701 7.529179 2.484021 9.380169 8.907303 28 C 10.313382 10.123048 3.780481 11.671352 11.503161 29 C 9.392482 8.694707 3.763646 10.680729 10.061179 30 C 10.434963 9.928156 4.269691 11.759685 11.305391 31 C 11.782694 11.147528 5.704853 13.092398 12.514299 32 H 2.751623 3.851102 4.310076 3.981722 4.821328 33 H 4.138234 4.472320 3.619672 5.461273 5.724284 34 H 2.923678 4.160090 4.698756 4.202642 5.157672 35 H 4.564411 3.834106 4.110043 5.586300 4.990245 36 H 3.375747 3.006480 5.356516 4.162719 3.855292 37 H 4.557356 4.631773 4.321674 5.525819 5.585526 38 H 3.997478 2.872402 4.913029 5.045481 4.186757 39 H 3.350796 1.082977 6.587360 3.865985 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839256 2.163306 8.902034 3.399864 1.083115 42 H 3.413412 4.633161 7.090534 4.059924 5.146625 43 H 7.572837 8.317700 2.212357 8.917997 9.575042 44 H 5.568905 4.711381 8.037512 6.063903 5.265434 45 H 9.262024 9.535381 2.740328 10.627914 10.875474 46 H 7.296745 6.558373 2.673252 8.561049 7.928140 47 H 11.252745 11.158056 4.654798 12.618370 12.535886 48 H 9.717812 8.765421 4.630817 10.952210 10.099578 21 22 23 24 25 21 C 0.000000 22 C 6.887828 0.000000 23 C 4.793376 8.844277 0.000000 24 C 7.842935 2.537897 9.783397 0.000000 25 C 2.091282 7.716030 5.337622 8.015652 0.000000 26 C 8.968597 3.031572 11.090637 1.400532 9.218871 27 C 7.911827 3.763490 9.721579 1.400280 7.722736 28 C 9.999040 4.411665 12.189175 2.421699 10.037858 29 C 9.059598 4.946481 10.951922 2.422017 8.677964 30 C 10.040979 5.207939 12.127678 2.794163 9.793536 31 C 11.272967 6.619145 13.399370 4.229348 10.874105 32 H 4.832726 4.221109 4.846588 5.693976 5.970472 33 H 3.238964 3.841546 6.110545 4.617380 3.884528 34 H 2.644535 4.519214 5.146430 5.957305 4.136238 35 H 6.343404 4.880606 5.735333 4.918556 6.513539 36 H 6.019878 5.791777 4.337567 6.413327 6.495716 37 H 6.910554 4.657029 5.955692 5.393445 7.551914 38 H 3.704665 5.656211 5.087393 5.588658 3.184506 39 H 4.595862 7.261577 3.369160 7.389747 4.182909 40 H 4.722144 8.516188 2.161388 9.973691 6.026457 41 H 5.584051 9.420618 2.144251 9.811960 5.308995 42 H 1.080325 6.935594 4.875450 8.213585 3.150642 43 H 7.626848 1.079885 9.814527 2.942679 8.520611 44 H 3.135540 8.553114 5.900956 8.605711 1.080410 45 H 9.184276 2.744566 11.344302 2.162199 9.659320 46 H 7.222056 4.025512 8.807296 2.146579 6.913824 47 H 10.899175 5.074819 13.184699 3.404353 11.000393 48 H 9.326979 5.884775 11.093170 3.404988 8.707410 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803844 6.149324 8.073747 7.527792 8.391041 33 H 5.757493 4.828288 6.832130 6.066875 6.965464 34 H 7.023456 6.362571 8.230721 7.672654 8.517383 35 H 6.212380 4.762235 7.163738 5.942804 7.048782 36 H 7.669824 6.423018 8.738882 7.661697 8.736511 37 H 6.492521 5.654625 7.606959 6.901255 7.786396 38 H 6.948128 5.177785 7.789792 6.254124 7.489389 39 H 8.782785 6.971149 9.663782 8.044012 9.336544 40 H 11.151004 10.207375 12.381709 11.535194 12.558738 41 H 11.193706 9.449221 12.122561 10.524474 11.819383 42 H 9.270918 8.448485 10.383550 9.653871 10.558185 43 H 2.929466 4.299342 4.257898 5.300042 5.282893 44 H 9.812681 8.162255 10.524384 8.998376 10.153192 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279847 3.311393 0.000000 34 H 9.881685 2.593493 1.778245 0.000000 35 H 8.298127 3.058454 4.283812 4.731125 0.000000 36 H 10.024209 2.492585 4.743929 4.530567 1.775881 37 H 9.105292 2.474359 4.898120 4.856644 1.774419 38 H 8.656397 4.034876 2.572677 3.479110 3.481537 39 H 10.486946 4.307023 4.508506 4.617232 3.520191 40 H 13.918164 4.511761 6.141402 4.678045 6.461809 41 H 12.964733 5.797333 6.571426 6.157480 5.546212 42 H 11.838413 4.756443 3.632065 2.540609 6.742294 43 H 6.622808 5.156437 4.671901 5.293459 5.938708 44 H 11.138585 6.907514 4.774796 5.187904 7.120402 45 H 4.583630 6.828222 6.012128 7.076325 6.644659 46 H 4.597356 5.589816 4.283328 5.827618 3.960649 47 H 2.675806 8.947591 7.746679 9.088728 8.163820 48 H 2.675811 8.059959 6.517652 8.175726 6.188102 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980088 4.815713 0.000000 39 H 3.152593 4.691509 2.393580 0.000000 40 H 4.970524 6.179376 6.022953 4.948347 0.000000 41 H 4.520283 6.286912 4.733702 2.493945 4.298062 42 H 6.245933 7.042920 4.522040 5.253966 4.318811 43 H 6.830358 5.623643 6.644695 8.319405 9.355939 44 H 7.183443 8.308054 3.708355 4.557511 6.825397 45 H 7.949741 6.655198 7.500062 9.294507 11.201772 46 H 5.631526 5.100171 4.219242 5.944292 9.440560 47 H 9.706814 8.492923 8.836049 10.724620 13.291468 48 H 7.932107 7.348958 6.309537 8.009272 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041772 0.000000 43 H 10.463821 7.606653 0.000000 44 H 5.539595 4.166564 9.360679 0.000000 45 H 11.637227 9.364697 2.295258 10.334858 0.000000 46 H 8.426088 7.827961 4.765977 7.323268 4.294920 47 H 13.175581 11.237085 4.714668 11.497174 2.454834 48 H 10.460034 10.014823 6.315975 8.904614 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9297148500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875979485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000002 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2865 1257. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000698 -0.000003583 -0.000002268 2 9 0.000000443 -0.000002254 -0.000000305 3 9 -0.000000228 0.000001963 0.000000499 4 8 -0.000000237 0.000001703 0.000000795 5 7 0.000000387 -0.000000840 0.000003266 6 7 0.000000128 -0.000000395 -0.000001798 7 7 -0.000000102 0.000000462 0.000004030 8 7 0.000000089 -0.000000732 0.000005978 9 7 -0.000000326 0.000001955 -0.000000449 10 6 -0.000000084 0.000000287 -0.000000067 11 6 -0.000000077 -0.000000257 -0.000001817 12 6 0.000000258 -0.000001551 0.000001539 13 6 0.000000055 0.000000787 0.000000447 14 6 -0.000000201 0.000001206 -0.000002993 15 6 0.000000087 -0.000001251 -0.000001772 16 6 -0.000000198 -0.000000544 -0.000000131 17 6 -0.000000388 0.000002338 0.000000519 18 6 0.000000303 -0.000001651 -0.000001828 19 6 0.000000190 -0.000000173 0.000000117 20 6 -0.000000590 0.000002843 0.000000705 21 6 0.000000111 -0.000001462 0.000004106 22 6 0.000000375 -0.000003127 -0.000002196 23 6 -0.000000352 0.000001583 0.000000240 24 6 0.000000099 -0.000000735 -0.000001500 25 6 0.000000227 0.000000458 0.000005471 26 6 0.000000152 -0.000001862 -0.000001996 27 6 -0.000000110 0.000000880 -0.000000695 28 6 0.000000229 -0.000001119 -0.000001716 29 6 -0.000000454 0.000001699 -0.000000764 30 6 -0.000000252 0.000000603 -0.000000844 31 6 -0.000000091 0.000001291 -0.000001065 32 1 0.000000143 -0.000001387 -0.000002123 33 1 0.000000344 -0.000001524 0.000001561 34 1 0.000000522 -0.000002535 0.000001121 35 1 -0.000000426 0.000002152 -0.000002769 36 1 -0.000000325 0.000001725 -0.000003044 37 1 -0.000000202 0.000000704 -0.000004430 38 1 -0.000000356 0.000001716 0.000001919 39 1 -0.000000609 0.000003411 0.000000769 40 1 0.000000171 -0.000001140 -0.000000221 41 1 -0.000000644 0.000004171 0.000000931 42 1 0.000000756 -0.000002817 0.000003698 43 1 0.000000669 -0.000004345 -0.000002275 44 1 -0.000000172 0.000001641 0.000006576 45 1 0.000000507 -0.000003055 -0.000002642 46 1 -0.000000303 0.000001691 -0.000000478 47 1 0.000000289 -0.000001858 -0.000002133 48 1 -0.000000502 0.000002928 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006576 RMS 0.000001811 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 0.000000086 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 100 138 139 168 DE= 1.14D-11 DEPred=-6.39D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00303 0.00395 0.00437 0.00472 0.00631 Eigenvalues --- 0.00991 0.01018 0.01197 0.01550 0.01694 Eigenvalues --- 0.01761 0.01874 0.01997 0.02102 0.02117 Eigenvalues --- 0.02150 0.02166 0.02194 0.02202 0.02214 Eigenvalues --- 0.02225 0.02246 0.02256 0.02270 0.02284 Eigenvalues --- 0.02285 0.02313 0.02333 0.02425 0.02472 Eigenvalues --- 0.02548 0.02705 0.03558 0.03983 0.04638 Eigenvalues --- 0.04968 0.05298 0.05546 0.05611 0.05663 Eigenvalues --- 0.05827 0.06048 0.06768 0.06923 0.07129 Eigenvalues --- 0.08031 0.08443 0.08589 0.09355 0.12453 Eigenvalues --- 0.14555 0.15299 0.15766 0.15934 0.15959 Eigenvalues --- 0.15998 0.16000 0.16008 0.16010 0.16015 Eigenvalues --- 0.16047 0.16101 0.16264 0.16539 0.17283 Eigenvalues --- 0.18430 0.19431 0.21812 0.22075 0.22298 Eigenvalues --- 0.22918 0.23137 0.23243 0.23973 0.24244 Eigenvalues --- 0.24566 0.24837 0.24962 0.25043 0.25294 Eigenvalues --- 0.25891 0.26193 0.26620 0.27463 0.27878 Eigenvalues --- 0.29069 0.29718 0.30221 0.31875 0.32319 Eigenvalues --- 0.32795 0.33793 0.34510 0.34562 0.34593 Eigenvalues --- 0.34652 0.34888 0.35114 0.35181 0.35441 Eigenvalues --- 0.35493 0.35546 0.35620 0.35652 0.35724 Eigenvalues --- 0.35788 0.36044 0.36082 0.36301 0.37336 Eigenvalues --- 0.39460 0.40677 0.42277 0.42611 0.43138 Eigenvalues --- 0.43617 0.44059 0.45877 0.46241 0.46704 Eigenvalues --- 0.46874 0.47098 0.47635 0.47766 0.47995 Eigenvalues --- 0.48889 0.50281 0.50375 0.52142 0.52521 Eigenvalues --- 0.53464 0.54852 0.56249 0.60545 0.61763 Eigenvalues --- 0.65717 0.75429 1.30660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.53266815D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.02625333D-03 Quartic linear search produced a step of -0.58926. Iteration 1 RMS(Cart)= 0.00002704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 0.00000 -0.00000 1.90045 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06018 0.00000 -0.00000 0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 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0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.144561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701317 2.596193 2 9 0 -3.549689 -0.999815 1.766528 3 9 0 -6.991860 -0.956860 -1.398981 4 8 0 -0.814830 0.236487 -1.265644 5 7 0 -2.119190 2.019123 0.700688 6 7 0 1.555773 -1.052692 0.249863 7 7 0 -1.848936 2.725763 -0.421580 8 7 0 -3.658771 3.572139 0.623519 9 7 0 8.633151 0.990309 -1.670484 10 6 0 -1.514148 -0.222368 -0.134587 11 6 0 -0.878715 -1.580856 0.288815 12 6 0 -1.367183 0.817513 1.004026 13 6 0 -2.998761 -0.433022 -0.467693 14 6 0 -0.818944 -2.561853 -0.886569 15 6 0 0.489499 -1.408403 0.897814 16 6 0 -3.943044 -0.806086 0.487339 17 6 0 -3.470911 -0.247492 -1.767021 18 6 0 2.659023 -0.984270 1.074836 19 6 0 -5.286138 -0.988399 0.208160 20 6 0 -4.810069 -0.419795 -2.100278 21 6 0 -3.203788 2.529749 1.300531 22 6 0 2.417582 -1.300376 2.383234 23 6 0 -5.695397 -0.787345 -1.100653 24 6 0 3.954074 -0.573986 0.498435 25 6 0 -2.799275 3.644584 -0.421960 26 6 0 5.152259 -0.726558 1.207350 27 6 0 3.990507 -0.017041 -0.785804 28 6 0 6.357689 -0.323861 0.655587 29 6 0 5.190540 0.387156 -1.349137 30 6 0 6.379750 0.236119 -0.627250 31 6 0 7.625949 0.652934 -1.204322 32 1 0 -1.530207 -1.997645 1.061668 33 1 0 -0.313032 1.081603 1.107522 34 1 0 -1.735202 0.429370 1.952614 35 1 0 -0.160316 -2.178860 -1.666830 36 1 0 -1.815096 -2.714640 -1.308508 37 1 0 -0.436389 -3.527071 -0.546708 38 1 0 -1.012710 1.183294 -1.366097 39 1 0 -2.758103 0.033324 -2.532452 40 1 0 -5.983042 -1.274858 0.985297 41 1 0 -5.163973 -0.273336 -3.113411 42 1 0 -3.613138 2.120628 2.212755 43 1 0 3.102496 -1.307198 3.218099 44 1 0 -2.866905 4.390556 -1.200573 45 1 0 5.152771 -1.174171 2.194905 46 1 0 3.064223 0.097086 -1.336131 47 1 0 7.280695 -0.446783 1.210498 48 1 0 5.210200 0.820039 -2.342830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599890 4.266376 6.292659 0.000000 5 N 5.073723 3.506612 6.083420 2.957297 0.000000 6 N 2.560114 5.326237 8.705739 3.094915 4.810887 7 N 5.960632 4.643308 6.400523 2.824591 1.353463 8 N 7.159220 4.713930 5.975937 4.773208 2.188179 9 N 9.348039 12.813869 15.748211 9.486648 11.058650 10 C 3.851060 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372485 2.392313 3.829917 12 C 3.663051 2.940650 6.368661 2.407092 1.449619 13 C 5.014794 2.369920 4.133587 2.419612 2.855131 14 C 3.920876 4.115319 6.398708 2.823901 5.019498 15 C 1.745048 4.151704 7.838999 3.014546 4.311850 16 C 5.234237 1.352251 3.588345 3.734385 3.369535 17 C 6.251301 3.613608 3.610504 2.745975 3.613071 18 C 2.534346 6.247142 9.962935 4.362998 5.656119 19 C 6.542568 2.333216 2.343797 4.864673 4.395149 20 C 7.400016 4.108183 2.353820 4.133915 4.586345 21 C 5.942852 3.576958 5.813200 4.189443 1.340487 22 C 1.715562 6.006578 10.146958 5.111237 5.867907 23 C 7.497681 3.587469 1.341101 4.989528 4.889821 24 C 3.981617 7.622063 11.115766 5.148911 6.606788 25 C 7.097815 5.188742 6.301240 4.032983 2.089253 26 C 4.705642 8.724176 12.422787 6.530644 7.789059 27 C 4.968937 8.020897 11.039549 4.835885 6.609388 28 C 6.079628 9.992359 13.521553 7.446485 8.794833 29 C 6.287199 9.382039 12.256416 6.007840 7.765130 30 C 6.759447 10.288414 13.446886 7.222848 8.784902 31 C 8.190484 11.681285 14.707470 8.451268 10.023136 32 H 2.775283 2.360254 6.080106 3.304466 4.075737 33 H 3.334519 3.904170 7.419207 2.568646 2.075251 34 H 3.346032 2.317232 6.386492 3.352830 2.059631 35 H 4.387967 4.966481 6.945144 2.534410 5.202440 36 H 4.787590 3.924956 5.467802 3.116331 5.151490 37 H 3.827553 4.629332 7.092712 3.850253 5.928581 38 H 5.212917 4.584274 6.350715 0.972466 2.488877 39 H 6.458437 4.491683 4.493319 2.328603 3.847701 40 H 6.948982 2.570443 2.608375 5.836208 5.085339 41 H 8.352834 5.191097 2.597624 4.752810 5.391978 42 H 5.822924 3.152826 5.825061 4.845594 2.128035 43 H 2.452447 6.815651 11.105682 6.150801 6.683395 44 H 8.043871 6.190798 6.756440 4.633739 3.130106 45 H 4.439305 8.714741 12.667095 7.041137 8.081536 46 H 4.898186 7.387389 10.111358 3.882197 5.891572 47 H 6.780267 10.858739 14.518105 8.493271 9.731311 48 H 7.108247 9.845523 12.366830 6.148320 8.026254 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.979982 2.254793 0.000000 9 N 7.612547 10.697930 12.767915 0.000000 10 C 3.203381 2.980927 4.424073 10.334275 0.000000 11 C 2.491426 4.471348 5.864649 10.046160 1.558375 12 C 3.551070 2.430197 3.603350 10.353238 1.548997 13 C 4.652167 3.361866 4.203293 11.780236 1.536037 14 C 3.034522 5.407030 6.926099 10.127906 2.553815 15 C 1.297424 4.929544 6.487618 8.869556 2.546984 16 C 5.509464 4.205399 4.389557 12.885803 2.574306 17 C 5.475739 3.644346 4.509940 12.167571 2.548410 18 C 1.379284 6.027047 7.802505 6.864834 4.411185 19 C 6.842340 5.099601 4.859976 14.184188 3.864219 20 C 6.815252 4.634746 4.967906 13.523805 3.842658 21 C 6.049067 2.199935 1.323606 12.300811 3.533921 22 C 2.314160 6.502304 7.984991 7.766155 4.791662 23 C 7.380634 5.253411 5.111332 14.449638 4.328432 24 C 2.458210 6.738671 8.669568 5.389341 5.515958 25 C 6.440667 1.321884 1.355362 11.802726 4.085028 26 C 3.736022 7.974250 9.821096 4.831787 6.818797 27 C 2.841322 6.461789 8.566205 4.832345 5.546843 28 C 4.873829 8.820951 10.747526 3.509327 7.912047 29 C 4.223920 7.475537 9.609672 3.509790 6.841015 30 C 5.069627 8.599529 10.652012 2.595179 7.922535 31 C 6.470769 9.730506 11.798630 1.159993 9.244017 32 H 3.327947 4.961068 5.978734 10.940126 2.140769 33 H 2.963650 2.720371 4.198929 9.368022 2.164684 34 H 3.990787 3.305019 3.917093 10.997464 2.197733 35 H 2.808367 5.334548 7.110476 9.347123 2.829927 36 H 4.068581 5.512329 6.830480 11.091598 2.771295 37 H 3.275024 6.411620 7.883651 10.194417 3.500352 38 H 3.769358 1.992635 4.082499 9.652592 1.934927 39 H 5.246926 3.539999 4.826445 11.463834 2.713405 40 H 7.577859 5.922424 5.387625 15.027217 4.725769 41 H 7.554733 5.218239 5.569377 13.929805 4.711392 42 H 6.374994 3.227743 2.152822 12.896851 3.924972 43 H 3.356716 7.350422 8.732382 7.730778 5.807818 44 H 7.161898 2.101101 2.150388 12.001407 4.923956 45 H 4.091007 8.430858 10.131139 5.633760 7.126027 46 H 2.472405 5.646722 7.817600 5.650009 4.744179 47 H 5.836495 9.801983 11.669113 3.492052 8.899936 48 H 4.856337 7.560051 9.748432 3.492512 7.154006 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495295 0.000000 16 C 3.166984 3.088382 1.393891 3.838012 4.492072 17 C 3.567044 3.638490 1.394848 3.628276 4.912627 18 C 3.672784 4.411550 5.890144 4.293267 2.217670 19 C 4.447796 4.387817 2.448942 4.861071 5.831811 20 C 4.744615 4.798031 2.438513 4.689412 6.168576 21 C 4.829763 2.528396 3.456395 6.032852 5.414018 22 C 3.915461 4.551056 6.181979 4.770539 2.436318 23 C 5.075500 5.073331 2.792495 5.193698 6.529359 24 C 4.941009 5.523374 7.021053 5.352714 3.585949 25 C 5.612395 3.475148 4.082739 6.531265 6.171751 26 C 6.160048 6.702882 8.326528 6.588481 4.722505 27 C 5.225863 5.710062 7.008859 5.442154 4.126440 28 C 7.353917 7.816507 9.424268 7.674041 5.972483 29 C 6.587246 6.980423 8.277335 6.710031 5.511134 30 C 7.538295 7.938139 9.403706 7.727683 6.302803 31 C 8.919002 9.261766 10.705437 9.041684 7.719909 32 H 1.093369 2.820464 2.635079 2.149385 2.110277 33 H 2.842353 1.091645 3.462446 4.184151 2.624531 34 H 2.746417 1.088995 2.863248 4.224677 3.072345 35 H 2.167545 4.191450 3.541560 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706014 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713670 3.780690 3.754839 39 H 3.754627 3.880244 2.130405 3.633760 4.938849 40 H 5.160705 5.067991 3.424296 5.641644 6.474510 41 H 5.625672 5.706037 3.422494 5.392162 7.024247 42 H 4.987946 2.864166 3.752785 6.272078 5.569090 43 H 4.950316 5.421673 7.181544 5.813789 3.495957 44 H 6.467529 4.458257 4.880717 7.254566 7.021153 45 H 6.338564 6.920606 8.607334 6.861670 4.845968 46 H 4.582870 5.062875 6.147761 4.727689 3.726420 47 H 8.289245 8.742245 10.415552 8.629911 6.866063 48 H 7.054412 7.379933 8.513127 7.064592 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796697 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146600 6.838993 4.231646 4.779691 22 C 6.655546 7.280627 1.367524 8.010966 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900535 7.769767 1.475712 9.254054 9.142608 25 C 4.684388 4.172354 7.311614 5.295854 4.835206 26 C 9.124104 9.134301 2.510020 10.489380 10.501548 27 C 8.073705 7.529187 2.484021 9.380173 8.907311 28 C 10.313386 10.123055 3.780481 11.671354 11.503166 29 C 9.392487 8.694719 3.763646 10.680735 10.061191 30 C 10.434969 9.928166 4.269690 11.759690 11.305401 31 C 11.782701 11.147542 5.704853 13.092405 12.514313 32 H 2.751627 3.851085 4.310075 3.981718 4.821308 33 H 4.138234 4.472325 3.619670 5.461277 5.724292 34 H 2.923687 4.160109 4.698732 4.202659 5.157695 35 H 4.564425 3.834091 4.110043 5.586308 4.990230 36 H 3.375767 3.006456 5.356515 4.162730 3.855266 37 H 4.557372 4.631752 4.321669 5.525825 5.585501 38 H 3.997463 2.872393 4.913055 5.045466 4.186747 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413437 4.633232 7.090505 4.059973 5.146712 43 H 7.572832 8.317696 2.212357 8.917990 9.575035 44 H 5.568860 4.711388 8.037544 6.063858 5.265437 45 H 9.262025 9.535380 2.740327 10.627911 10.875470 46 H 7.296749 6.558382 2.673253 8.561054 7.928150 47 H 11.252749 11.158062 4.654798 12.618372 12.535890 48 H 9.717819 8.765436 4.630817 10.952219 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793423 8.844269 0.000000 24 C 7.842928 2.537896 9.783398 0.000000 25 C 2.091282 7.716044 5.337616 8.015683 0.000000 26 C 8.968598 3.031572 11.090637 1.400532 9.218917 27 C 7.911815 3.763488 9.721586 1.400280 7.722760 28 C 9.999045 4.411665 12.189178 2.421699 10.037911 29 C 9.059591 4.946479 10.951932 2.422017 8.677997 30 C 10.040981 5.207937 12.127686 2.794163 9.793584 31 C 11.272974 6.619144 13.399381 4.229348 10.874160 32 H 4.832725 4.221108 4.846573 5.693976 5.970463 33 H 3.238959 3.841551 6.110553 4.617375 3.884532 34 H 2.644533 4.519189 5.146453 5.957282 4.136236 35 H 6.343418 4.880605 5.735328 4.918556 6.513547 36 H 6.019897 5.791776 4.337557 6.413327 6.495714 37 H 6.910561 4.657025 5.955679 5.393440 7.551915 38 H 3.704682 5.656236 5.087380 5.588689 3.184519 39 H 4.595926 7.261574 3.369160 7.389751 4.182950 40 H 4.722146 8.516183 2.161388 9.973692 6.026413 41 H 5.584129 9.420610 2.144251 9.811962 5.309030 42 H 1.080325 6.935554 4.875529 8.213558 3.150641 43 H 7.626824 1.079885 9.814518 2.942678 8.520625 44 H 3.135540 8.553139 5.900933 8.605757 1.080410 45 H 9.184280 2.744568 11.344297 2.162199 9.659369 46 H 7.222036 4.025509 8.807304 2.146580 6.913831 47 H 10.899185 5.074820 13.184701 3.404353 11.000454 48 H 9.326970 5.884773 11.093183 3.404988 8.707438 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757501 4.828265 6.832136 6.066855 6.965458 34 H 7.023440 6.362543 8.230705 7.672629 8.517364 35 H 6.212371 4.762247 7.163730 5.942813 7.048781 36 H 7.669815 6.423028 8.738873 7.661705 8.736509 37 H 6.492502 5.654634 7.606941 6.901260 7.786388 38 H 6.948166 5.177810 7.789833 6.254153 7.489426 39 H 8.782789 6.971159 9.663790 8.044026 9.336557 40 H 11.151004 10.207379 12.381710 11.535199 12.558742 41 H 11.193705 9.449230 12.122565 10.524488 11.819394 42 H 9.270895 8.448456 10.383530 9.653846 10.558164 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812744 8.162294 10.524456 8.998427 10.153259 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279843 3.311402 0.000000 34 H 9.881668 2.593493 1.778245 0.000000 35 H 8.298126 3.058454 4.283803 4.731120 0.000000 36 H 10.024208 2.492585 4.743929 4.530573 1.775881 37 H 9.105284 2.474359 4.898119 4.856639 1.774419 38 H 8.656435 4.034875 2.572680 3.479114 3.481536 39 H 10.486963 4.307003 4.508512 4.617250 3.520164 40 H 13.918170 4.511762 6.141406 4.678060 6.461821 41 H 12.964748 5.797309 6.571436 6.157506 5.546188 42 H 11.838396 4.756446 3.632054 2.540605 6.742311 43 H 6.622806 5.156436 4.671908 5.293433 5.938708 44 H 11.138662 6.907504 4.774802 5.187902 7.120410 45 H 4.583631 6.828215 6.012147 7.076313 6.644643 46 H 4.597356 5.589823 4.283289 5.827583 3.960674 47 H 2.675805 8.947586 7.746692 9.088716 8.163807 48 H 2.675812 8.059964 6.517624 8.175699 6.188118 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815712 0.000000 39 H 3.152556 4.691476 2.393578 0.000000 40 H 4.970542 6.179390 6.022937 4.948347 0.000000 41 H 4.520245 6.286875 4.733694 2.493945 4.298062 42 H 6.245964 7.042931 4.522058 5.254038 4.318845 43 H 6.830356 5.623638 6.644721 8.319402 9.355931 44 H 7.183436 8.308053 3.708364 4.557544 6.825339 45 H 7.949724 6.655170 7.500101 9.294508 11.201768 46 H 5.631547 5.100194 4.219256 5.944303 9.440565 47 H 9.706800 8.492898 8.836093 10.724628 13.291469 48 H 7.932122 7.348971 6.309561 8.009290 11.863966 41 42 43 44 45 41 H 0.000000 42 H 6.041871 0.000000 43 H 10.463813 7.606605 0.000000 44 H 5.539617 4.166563 9.360705 0.000000 45 H 11.637221 9.364677 2.295267 10.334923 0.000000 46 H 8.426099 7.827929 4.765971 7.323287 4.294920 47 H 13.175584 11.237068 4.714671 11.497255 2.454834 48 H 10.460053 10.014798 6.315970 8.904659 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292273576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871104721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2283 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 -0.000003466 -0.000002235 2 9 0.000000381 -0.000002292 -0.000000371 3 9 -0.000000359 0.000002005 0.000000448 4 8 -0.000000365 0.000001655 0.000000580 5 7 0.000000282 -0.000000871 0.000003380 6 7 -0.000000017 -0.000000459 -0.000001682 7 7 0.000000017 0.000000640 0.000004450 8 7 0.000000094 -0.000000734 0.000005600 9 7 -0.000000373 0.000001920 -0.000000533 10 6 -0.000000085 0.000000231 0.000000178 11 6 0.000000035 -0.000000383 -0.000001772 12 6 0.000000199 -0.000001250 0.000001499 13 6 -0.000000115 0.000000527 0.000000348 14 6 -0.000000269 0.000001198 -0.000003024 15 6 0.000000183 -0.000001166 -0.000001923 16 6 0.000000149 -0.000000579 -0.000000225 17 6 -0.000000385 0.000002463 0.000000649 18 6 0.000000258 -0.000001482 -0.000001761 19 6 0.000000048 -0.000000184 0.000000042 20 6 -0.000000466 0.000002900 0.000000637 21 6 0.000000447 -0.000001882 0.000004045 22 6 0.000000487 -0.000003278 -0.000002173 23 6 -0.000000282 0.000001551 0.000000453 24 6 0.000000088 -0.000000795 -0.000001572 25 6 0.000000072 0.000000724 0.000005416 26 6 0.000000236 -0.000001691 -0.000001987 27 6 -0.000000156 0.000000771 -0.000000780 28 6 0.000000177 -0.000001022 -0.000001753 29 6 -0.000000310 0.000001577 -0.000000663 30 6 -0.000000206 0.000000565 -0.000000914 31 6 -0.000000130 0.000001379 -0.000000884 32 1 0.000000204 -0.000001416 -0.000002154 33 1 0.000000297 -0.000001534 0.000001595 34 1 0.000000497 -0.000002527 0.000001069 35 1 -0.000000433 0.000002162 -0.000002730 36 1 -0.000000357 0.000001736 -0.000003048 37 1 -0.000000209 0.000000692 -0.000004433 38 1 -0.000000222 0.000001760 0.000001933 39 1 -0.000000580 0.000003420 0.000000795 40 1 0.000000204 -0.000001188 -0.000000200 41 1 -0.000000717 0.000004238 0.000000940 42 1 0.000000568 -0.000002889 0.000003702 43 1 0.000000706 -0.000004369 -0.000002308 44 1 -0.000000142 0.000001671 0.000006580 45 1 0.000000472 -0.000003007 -0.000002585 46 1 -0.000000299 0.000001599 -0.000000490 47 1 0.000000263 -0.000001768 -0.000002128 48 1 -0.000000485 0.000002847 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006580 RMS 0.000001808 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 0.000000112 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 138 139 169 DE= -2.05D-11 DEPred=-4.14D-11 R= 4.94D-01 Trust test= 4.94D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00207 0.00303 0.00439 0.00500 0.00610 Eigenvalues --- 0.00992 0.01054 0.01200 0.01551 0.01570 Eigenvalues --- 0.01768 0.01876 0.01997 0.02102 0.02118 Eigenvalues --- 0.02150 0.02166 0.02194 0.02202 0.02213 Eigenvalues --- 0.02225 0.02246 0.02256 0.02267 0.02274 Eigenvalues --- 0.02284 0.02306 0.02325 0.02448 0.02514 Eigenvalues --- 0.02560 0.02697 0.03488 0.03981 0.04773 Eigenvalues --- 0.05003 0.05282 0.05546 0.05611 0.05670 Eigenvalues --- 0.05832 0.06048 0.06761 0.06930 0.07144 Eigenvalues --- 0.08054 0.08436 0.08695 0.09357 0.12428 Eigenvalues --- 0.14550 0.15334 0.15796 0.15902 0.15957 Eigenvalues --- 0.15995 0.16000 0.16008 0.16010 0.16016 Eigenvalues --- 0.16047 0.16096 0.16256 0.16526 0.17203 Eigenvalues --- 0.18339 0.19395 0.21796 0.22091 0.22177 Eigenvalues --- 0.22919 0.23046 0.23241 0.23960 0.24203 Eigenvalues --- 0.24512 0.24816 0.24896 0.25025 0.25310 Eigenvalues --- 0.25888 0.26148 0.26595 0.27447 0.27882 Eigenvalues --- 0.29093 0.29780 0.30239 0.31882 0.32311 Eigenvalues --- 0.32787 0.33790 0.34510 0.34569 0.34600 Eigenvalues --- 0.34653 0.34927 0.35115 0.35202 0.35464 Eigenvalues --- 0.35497 0.35546 0.35617 0.35653 0.35725 Eigenvalues --- 0.35781 0.36044 0.36082 0.36306 0.37349 Eigenvalues --- 0.39454 0.40587 0.42291 0.42612 0.43136 Eigenvalues --- 0.43579 0.44074 0.45836 0.46180 0.46753 Eigenvalues --- 0.46962 0.47128 0.47638 0.47766 0.48010 Eigenvalues --- 0.48994 0.50300 0.50364 0.52141 0.52553 Eigenvalues --- 0.53461 0.54858 0.56253 0.60299 0.61764 Eigenvalues --- 0.65648 0.75327 1.30577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.60579759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41873 0.58127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.873440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701310 2.596199 2 9 0 -3.549692 -0.999845 1.766521 3 9 0 -6.991857 -0.956856 -1.398994 4 8 0 -0.814827 0.236491 -1.265633 5 7 0 -2.119193 2.019122 0.700696 6 7 0 1.555773 -1.052693 0.249866 7 7 0 -1.848918 2.725771 -0.421561 8 7 0 -3.658776 3.572136 0.623507 9 7 0 8.633148 0.990302 -1.670500 10 6 0 -1.514149 -0.222369 -0.134579 11 6 0 -0.878715 -1.580856 0.288821 12 6 0 -1.367192 0.817510 1.004038 13 6 0 -2.998760 -0.433024 -0.467692 14 6 0 -0.818944 -2.561852 -0.886564 15 6 0 0.489500 -1.408401 0.897818 16 6 0 -3.943044 -0.806101 0.487334 17 6 0 -3.470908 -0.247478 -1.767018 18 6 0 2.659025 -0.984268 1.074837 19 6 0 -5.286138 -0.988413 0.208150 20 6 0 -4.810066 -0.419778 -2.100279 21 6 0 -3.203806 2.529741 1.300520 22 6 0 2.417585 -1.300371 2.383236 23 6 0 -5.695395 -0.787343 -1.100661 24 6 0 3.954074 -0.573987 0.498433 25 6 0 -2.799259 3.644591 -0.421953 26 6 0 5.152259 -0.726540 1.207353 27 6 0 3.990508 -0.017062 -0.785815 28 6 0 6.357688 -0.323845 0.655586 29 6 0 5.190539 0.387134 -1.349152 30 6 0 6.379749 0.236115 -0.627260 31 6 0 7.625946 0.652929 -1.204335 32 1 0 -1.530205 -1.997646 1.061675 33 1 0 -0.313041 1.081598 1.107545 34 1 0 -1.735220 0.429364 1.952621 35 1 0 -0.160318 -2.178857 -1.666825 36 1 0 -1.815097 -2.714639 -1.308501 37 1 0 -0.436388 -3.527069 -0.546704 38 1 0 -1.012698 1.183301 -1.366077 39 1 0 -2.758100 0.033349 -2.532445 40 1 0 -5.983043 -1.274883 0.985283 41 1 0 -5.163968 -0.273307 -3.113412 42 1 0 -3.613174 2.120611 2.212733 43 1 0 3.102499 -1.307191 3.218100 44 1 0 -2.866873 4.390569 -1.200561 45 1 0 5.152771 -1.174136 2.194915 46 1 0 3.064224 0.097052 -1.336146 47 1 0 7.280693 -0.446752 1.210501 48 1 0 5.210199 0.820001 -2.342851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755364 4.676626 0.000000 4 O 4.599883 4.266376 6.292659 0.000000 5 N 5.073720 3.506632 6.083419 2.957295 0.000000 6 N 2.560114 5.326238 8.705740 3.094911 4.810891 7 N 5.960620 4.643334 6.400543 2.824592 1.353463 8 N 7.159222 4.713957 5.975927 4.773198 2.188179 9 N 9.348040 12.813874 15.748204 9.486642 11.058656 10 C 3.851058 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107296 6.372488 2.392312 3.829918 12 C 3.663048 2.940657 6.368657 2.407093 1.449619 13 C 5.014796 2.369920 4.133588 2.419612 2.855133 14 C 3.920878 4.115301 6.398707 2.823903 5.019498 15 C 1.745048 4.151703 7.839002 3.014541 4.311851 16 C 5.234241 1.352251 3.588345 3.734385 3.369546 17 C 6.251304 3.613608 3.610504 2.745975 3.613062 18 C 2.534346 6.247146 9.962937 4.362992 5.656121 19 C 6.542574 2.333216 2.343797 4.864673 4.395157 20 C 7.400021 4.108183 2.353820 4.133915 4.586337 21 C 5.942858 3.576978 5.813180 4.189434 1.340487 22 C 1.715562 6.006583 10.146963 5.111230 5.867907 23 C 7.497687 3.587469 1.341101 4.989528 4.889821 24 C 3.981617 7.622067 11.115765 5.148905 6.606792 25 C 7.097808 5.188772 6.301254 4.032978 2.089253 26 C 4.705642 8.724180 12.422788 6.530636 7.789056 27 C 4.968937 8.020903 11.039544 4.835882 6.609403 28 C 6.079629 9.992363 13.521551 7.446478 8.794831 29 C 6.287200 9.382045 12.256410 6.007837 7.765144 30 C 6.759447 10.288420 13.446881 7.222842 8.784908 31 C 8.190485 11.681290 14.707463 8.451263 10.023142 32 H 2.775283 2.360242 6.080114 3.304466 4.075738 33 H 3.334505 3.904172 7.419205 2.568650 2.075250 34 H 3.346039 2.317235 6.386482 3.352831 2.059631 35 H 4.387969 4.966467 6.945138 2.534412 5.202439 36 H 4.787592 3.924933 5.467800 3.116335 5.151489 37 H 3.827558 4.629313 7.092713 3.850255 5.928582 38 H 5.212903 4.584282 6.350724 0.972466 2.488872 39 H 6.458440 4.491683 4.493319 2.328602 3.847687 40 H 6.948988 2.570443 2.608375 5.836208 5.085351 41 H 8.352840 5.191097 2.597624 4.752810 5.391966 42 H 5.822939 3.152837 5.825021 4.845584 2.128035 43 H 2.452447 6.815658 11.105688 6.150793 6.683394 44 H 8.043860 6.190830 6.756465 4.633734 3.130106 45 H 4.439306 8.714744 12.667098 7.041128 8.081526 46 H 4.898187 7.387395 10.111352 3.882197 5.891596 47 H 6.780267 10.858743 14.518104 8.493262 9.731305 48 H 7.108248 9.845530 12.366821 6.148319 8.026273 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979984 2.254793 0.000000 9 N 7.612547 10.697915 12.767918 0.000000 10 C 3.203382 2.980932 4.424069 10.334275 0.000000 11 C 2.491426 4.471351 5.864647 10.046159 1.558375 12 C 3.551078 2.430196 3.603350 10.353251 1.548997 13 C 4.652166 3.361882 4.203289 11.780233 1.536037 14 C 3.034520 5.407035 6.926093 10.127902 2.553815 15 C 1.297424 4.929538 6.487619 8.869556 2.546984 16 C 5.509464 4.205423 4.389568 12.885803 2.574306 17 C 5.475739 3.644354 4.509917 12.167563 2.548410 18 C 1.379284 6.027035 7.802508 6.864834 4.411185 19 C 6.842340 5.099626 4.859983 14.184187 3.864219 20 C 6.815252 4.634757 4.967883 13.523795 3.842658 21 C 6.049074 2.199935 1.323606 12.300825 3.533915 22 C 2.314159 6.502288 7.984994 7.766156 4.791660 23 C 7.380634 5.253431 5.111323 14.449632 4.328432 24 C 2.458210 6.738658 8.669572 5.389341 5.515959 25 C 6.440661 1.321884 1.355362 11.802713 4.085030 26 C 3.736024 7.974227 9.821092 4.831787 6.818795 27 C 2.841320 6.461788 8.566217 4.832345 5.546846 28 C 4.873830 8.820929 10.747523 3.509327 7.912046 29 C 4.223918 7.475534 9.609683 3.509790 6.841018 30 C 5.069627 8.599515 10.652016 2.595179 7.922535 31 C 6.470769 9.730491 11.798633 1.159993 9.244018 32 H 3.327947 4.961073 5.978736 10.940126 2.140769 33 H 2.963660 2.720365 4.198930 9.368040 2.164684 34 H 3.990803 3.305019 3.917094 10.997487 2.197733 35 H 2.808365 5.334551 7.110468 9.347118 2.829926 36 H 4.068579 5.512338 6.830472 11.091594 2.771295 37 H 3.275022 6.411624 7.883647 10.194412 3.500352 38 H 3.769347 1.992634 4.082489 9.652577 1.934928 39 H 5.246926 3.539997 4.826413 11.463822 2.713405 40 H 7.577859 5.922452 5.387642 15.027218 4.725769 41 H 7.554733 5.218246 5.569344 13.929791 4.711392 42 H 6.375007 3.227743 2.152822 12.896879 3.924963 43 H 3.356717 7.350404 8.732387 7.730780 5.807816 44 H 7.161888 2.101101 2.150388 12.001381 4.923959 45 H 4.091010 8.430829 10.131130 5.633760 7.126024 46 H 2.472402 5.646733 7.817620 5.650009 4.744185 47 H 5.836497 9.801955 11.669105 3.492052 8.899934 48 H 4.856335 7.560056 9.748449 3.492511 7.154010 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528209 0.000000 14 C 1.532140 3.910887 3.075542 0.000000 15 C 1.507525 2.900564 3.870910 2.495295 0.000000 16 C 3.166981 3.088384 1.393891 3.838001 4.492073 17 C 3.567049 3.638485 1.394848 3.628283 4.912630 18 C 3.672784 4.411557 5.890144 4.293266 2.217670 19 C 4.447795 4.387817 2.448942 4.861062 5.831812 20 C 4.744621 4.798026 2.438513 4.689417 6.168579 21 C 4.829761 2.528396 3.456384 6.032845 5.414023 22 C 3.915461 4.551059 6.181980 4.770539 2.436318 23 C 5.075503 5.073327 2.792495 5.193697 6.529361 24 C 4.941009 5.523384 7.021052 5.352712 3.585949 25 C 5.612396 3.475148 4.082748 6.531266 6.171747 26 C 6.160049 6.702885 8.326527 6.588485 4.722506 27 C 5.225861 5.710081 7.008858 5.442144 4.126439 28 C 7.353918 7.816513 9.424266 7.674044 5.972484 29 C 6.587244 6.980442 8.277334 6.710022 5.511133 30 C 7.538295 7.938151 9.403704 7.727680 6.302803 31 C 8.919001 9.261778 10.705435 9.041680 7.719909 32 H 1.093369 2.820461 2.635083 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184152 2.624529 34 H 2.746419 1.088996 2.863243 4.224678 3.072356 35 H 2.167545 4.191452 3.541555 1.090542 2.755587 36 H 2.171109 4.245531 2.704402 1.092563 3.447502 37 H 2.163678 4.706014 4.018098 1.092474 2.726292 38 H 3.224470 2.424235 2.713678 3.780693 3.754829 39 H 3.754636 3.880238 2.130405 3.633774 4.938852 40 H 5.160702 5.067992 3.424296 5.641632 6.474511 41 H 5.625679 5.706030 3.422494 5.392171 7.024251 42 H 4.987942 2.864167 3.752763 6.272066 5.569099 43 H 4.950316 5.421675 7.181545 5.813790 3.495957 44 H 6.467531 4.458257 4.880731 7.254568 7.021146 45 H 6.338567 6.920604 8.607333 6.861680 4.845971 46 H 4.582866 5.062901 6.147762 4.727673 3.726417 47 H 8.289247 8.742248 10.415550 8.629916 6.866064 48 H 7.054409 7.379955 8.513126 7.064579 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796696 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512205 4.146574 6.839004 4.231641 4.779662 22 C 6.655550 7.280628 1.367524 8.010971 8.550806 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900537 7.769765 1.475712 9.254055 9.142605 25 C 4.684411 4.172351 7.311605 5.295878 4.835207 26 C 9.124106 9.134298 2.510020 10.489382 10.501546 27 C 8.073706 7.529182 2.484021 9.380173 8.907305 28 C 10.313388 10.123050 3.780481 11.671355 11.503161 29 C 9.392489 8.694712 3.763646 10.680735 10.061183 30 C 10.434970 9.928160 4.269691 11.759690 11.305394 31 C 11.782702 11.147535 5.704853 13.092404 12.514304 32 H 2.751625 3.851094 4.310076 3.981720 4.821319 33 H 4.138235 4.472323 3.619675 5.461277 5.724290 34 H 2.923684 4.160101 4.698750 4.202653 5.157685 35 H 4.564414 3.834094 4.110042 5.586297 4.990230 36 H 3.375752 3.006466 5.356515 4.162717 3.855274 37 H 4.557361 4.631760 4.321668 5.525817 5.585509 38 H 3.997472 2.872400 4.913040 5.045476 4.186755 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839256 2.163306 8.902028 3.399864 1.083115 42 H 3.413424 4.633196 7.090526 4.059950 5.146669 43 H 7.572837 8.317697 2.212357 8.917996 9.575037 44 H 5.568888 4.711391 8.037528 6.063890 5.265447 45 H 9.262027 9.535379 2.740327 10.627914 10.875471 46 H 7.296751 6.558377 2.673252 8.561053 7.928143 47 H 11.252750 11.158058 4.654798 12.618373 12.535886 48 H 9.717820 8.765428 4.630817 10.952217 10.099584 21 22 23 24 25 21 C 0.000000 22 C 6.887820 0.000000 23 C 4.793404 8.844273 0.000000 24 C 7.842941 2.537897 9.783398 0.000000 25 C 2.091282 7.716034 5.337629 8.015673 0.000000 26 C 8.968605 3.031572 11.090637 1.400532 9.218897 27 C 7.911836 3.763490 9.721582 1.400280 7.722760 28 C 9.999053 4.411665 12.189177 2.421699 10.037890 29 C 9.059611 4.946481 10.951927 2.422017 8.677995 30 C 10.040995 5.207938 12.127682 2.794163 9.793571 31 C 11.272988 6.619145 13.399375 4.229348 10.874146 32 H 4.832724 4.221109 4.846580 5.693976 5.970468 33 H 3.238962 3.841547 6.110551 4.617386 3.884530 34 H 2.644534 4.519204 5.146444 5.957302 4.136237 35 H 6.343410 4.880606 5.735323 4.918554 6.513544 36 H 6.019886 5.791776 4.337554 6.413325 6.495718 37 H 6.910556 4.657026 5.955680 5.393437 7.551916 38 H 3.704673 5.656219 5.087389 5.588674 3.184513 39 H 4.595894 7.261573 3.369160 7.389746 4.182934 40 H 4.722149 8.516189 2.161388 9.973694 6.026443 41 H 5.584094 9.420612 2.144251 9.811958 5.309023 42 H 1.080325 6.935577 4.875492 8.213582 3.150641 43 H 7.626837 1.079885 9.814523 2.942679 8.520614 44 H 3.135540 8.553122 5.900956 8.605738 1.080410 45 H 9.184282 2.744566 11.344299 2.162199 9.659343 46 H 7.222063 4.025511 8.807300 2.146580 6.913842 47 H 10.899190 5.074820 13.184700 3.404353 11.000428 48 H 9.326995 5.884775 11.093176 3.404988 8.707443 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149325 8.073746 7.527793 8.391040 33 H 5.757503 4.828291 6.832142 6.066881 6.965474 34 H 7.023455 6.362569 8.230722 7.672655 8.517386 35 H 6.212375 4.762236 7.163732 5.942803 7.048777 36 H 7.669818 6.423019 8.738876 7.661697 8.736506 37 H 6.492508 5.654621 7.606945 6.901248 7.786384 38 H 6.948146 5.177802 7.789814 6.254144 7.489411 39 H 8.782784 6.971152 9.663784 8.044017 9.336548 40 H 11.151007 10.207380 12.381713 11.535200 12.558743 41 H 11.193702 9.449221 12.122559 10.524477 11.819385 42 H 9.270916 8.448485 10.383552 9.653877 10.558191 43 H 2.929467 4.299340 4.257898 5.300041 5.282892 44 H 9.812714 8.162285 10.524425 8.998415 10.153235 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279860 3.311395 0.000000 34 H 9.881690 2.593491 1.778245 0.000000 35 H 8.298122 3.058454 4.283809 4.731123 0.000000 36 H 10.024204 2.492585 4.743929 4.530569 1.775881 37 H 9.105279 2.474359 4.898119 4.856640 1.774419 38 H 8.656421 4.034875 2.572677 3.479112 3.481538 39 H 10.486952 4.307014 4.508509 4.617242 3.520174 40 H 13.918171 4.511761 6.141406 4.678055 6.461808 41 H 12.964736 5.797321 6.571433 6.157495 5.546192 42 H 11.838423 4.756442 3.632060 2.540607 6.742300 43 H 6.622808 5.156437 4.671902 5.293448 5.938709 44 H 11.138637 6.907510 4.774798 5.187903 7.120408 45 H 4.583630 6.828218 6.012139 7.076323 6.644653 46 H 4.597356 5.589820 4.283326 5.827614 3.960654 47 H 2.675806 8.947588 7.746693 9.088730 8.163813 48 H 2.675811 8.059962 6.517657 8.175728 6.188103 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980087 4.815713 0.000000 39 H 3.152576 4.691492 2.393581 0.000000 40 H 4.970524 6.179378 6.022947 4.948347 0.000000 41 H 4.520259 6.286888 4.733701 2.493945 4.298062 42 H 6.245944 7.042922 4.522047 5.254001 4.318830 43 H 6.830357 5.623640 6.644703 8.319401 9.355939 44 H 7.183444 8.308056 3.708360 4.557533 6.825377 45 H 7.949733 6.655183 7.500079 9.294505 11.201773 46 H 5.631531 5.100172 4.219256 5.944295 9.440566 47 H 9.706806 8.492906 8.836071 10.724621 13.291471 48 H 7.932109 7.348953 6.309557 8.009279 11.863966 41 42 43 44 45 41 H 0.000000 42 H 6.041823 0.000000 43 H 10.463815 7.606632 0.000000 44 H 5.539619 4.166563 9.360686 0.000000 45 H 11.637221 9.364693 2.295262 10.334888 0.000000 46 H 8.426089 7.827961 4.765975 7.323291 4.294920 47 H 13.175579 11.237088 4.714670 11.497217 2.454834 48 H 10.460039 10.014831 6.315973 8.904655 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290825164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869656332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3167 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2006 1566. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000598 -0.000003510 -0.000002317 2 9 0.000000386 -0.000002232 -0.000000360 3 9 -0.000000299 0.000001995 0.000000485 4 8 -0.000000257 0.000001665 0.000000659 5 7 0.000000337 -0.000000962 0.000003277 6 7 0.000000117 -0.000000425 -0.000001699 7 7 -0.000000081 0.000000569 0.000004051 8 7 0.000000256 -0.000000742 0.000005716 9 7 -0.000000335 0.000001940 -0.000000520 10 6 -0.000000049 0.000000229 0.000000156 11 6 0.000000009 -0.000000367 -0.000001824 12 6 0.000000272 -0.000001418 0.000001527 13 6 -0.000000031 0.000000721 0.000000241 14 6 -0.000000244 0.000001165 -0.000003049 15 6 0.000000113 -0.000001210 -0.000001751 16 6 -0.000000020 -0.000000601 0.000000023 17 6 -0.000000393 0.000002366 0.000000549 18 6 0.000000229 -0.000001550 -0.000001804 19 6 0.000000069 -0.000000156 0.000000044 20 6 -0.000000548 0.000002846 0.000000706 21 6 0.000000281 -0.000001489 0.000004155 22 6 0.000000487 -0.000003207 -0.000002169 23 6 -0.000000268 0.000001586 0.000000304 24 6 0.000000106 -0.000000786 -0.000001532 25 6 0.000000015 0.000000538 0.000005585 26 6 0.000000237 -0.000001814 -0.000002040 27 6 -0.000000159 0.000000902 -0.000000766 28 6 0.000000161 -0.000001067 -0.000001809 29 6 -0.000000279 0.000001628 -0.000000589 30 6 -0.000000134 0.000000628 -0.000000979 31 6 -0.000000282 0.000001295 -0.000000846 32 1 0.000000179 -0.000001405 -0.000002146 33 1 0.000000318 -0.000001496 0.000001594 34 1 0.000000487 -0.000002546 0.000001098 35 1 -0.000000429 0.000002168 -0.000002732 36 1 -0.000000353 0.000001729 -0.000003047 37 1 -0.000000207 0.000000703 -0.000004437 38 1 -0.000000319 0.000001781 0.000001904 39 1 -0.000000582 0.000003397 0.000000790 40 1 0.000000191 -0.000001151 -0.000000198 41 1 -0.000000686 0.000004201 0.000000946 42 1 0.000000628 -0.000002849 0.000003758 43 1 0.000000696 -0.000004353 -0.000002308 44 1 -0.000000162 0.000001619 0.000006567 45 1 0.000000484 -0.000003072 -0.000002614 46 1 -0.000000307 0.000001657 -0.000000469 47 1 0.000000274 -0.000001841 -0.000002143 48 1 -0.000000509 0.000002921 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001808 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 0.000000043 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 100 138 139 170 DE= -1.09D-11 DEPred=-5.87D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00302 0.00349 0.00417 0.00445 0.00635 Eigenvalues --- 0.00953 0.01013 0.01199 0.01560 0.01615 Eigenvalues --- 0.01767 0.01876 0.01997 0.02102 0.02118 Eigenvalues --- 0.02150 0.02165 0.02194 0.02201 0.02213 Eigenvalues --- 0.02225 0.02245 0.02255 0.02269 0.02277 Eigenvalues --- 0.02284 0.02306 0.02328 0.02450 0.02504 Eigenvalues --- 0.02552 0.02696 0.03543 0.03984 0.04737 Eigenvalues --- 0.04975 0.05273 0.05546 0.05610 0.05657 Eigenvalues --- 0.05829 0.05995 0.06767 0.06935 0.07155 Eigenvalues --- 0.07966 0.08438 0.08646 0.09359 0.12457 Eigenvalues --- 0.14547 0.15315 0.15795 0.15908 0.15958 Eigenvalues --- 0.15996 0.16000 0.16008 0.16010 0.16016 Eigenvalues --- 0.16047 0.16097 0.16255 0.16537 0.17192 Eigenvalues --- 0.18395 0.19386 0.21803 0.22111 0.22235 Eigenvalues --- 0.22927 0.23080 0.23226 0.23960 0.24231 Eigenvalues --- 0.24515 0.24825 0.24914 0.25027 0.25305 Eigenvalues --- 0.25891 0.26179 0.26614 0.27453 0.27842 Eigenvalues --- 0.29093 0.29747 0.30272 0.31875 0.32344 Eigenvalues --- 0.32791 0.33790 0.34510 0.34566 0.34601 Eigenvalues --- 0.34652 0.34923 0.35115 0.35196 0.35461 Eigenvalues --- 0.35496 0.35546 0.35618 0.35652 0.35724 Eigenvalues --- 0.35784 0.36046 0.36084 0.36309 0.37378 Eigenvalues --- 0.39476 0.40608 0.42266 0.42611 0.43144 Eigenvalues --- 0.43611 0.44070 0.45867 0.46267 0.46747 Eigenvalues --- 0.46940 0.47151 0.47639 0.47766 0.48022 Eigenvalues --- 0.49006 0.50299 0.50401 0.52183 0.52549 Eigenvalues --- 0.53486 0.54867 0.56253 0.60494 0.61913 Eigenvalues --- 0.65789 0.75107 1.30457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.62456491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72409 0.27591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 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1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 -0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 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0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 0.00000 0.00000 -0.00000 0.00000 -2.92634 D90 0.21688 0.00000 0.00000 -0.00000 0.00000 0.21688 D91 0.22992 0.00000 0.00000 -0.00000 0.00000 0.22992 D92 -2.91005 0.00000 0.00000 -0.00000 0.00000 -2.91005 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 0.00000 -0.00000 0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 -0.00000 0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.738988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701308 2.596196 2 9 0 -3.549691 -0.999835 1.766523 3 9 0 -6.991858 -0.956861 -1.398991 4 8 0 -0.814829 0.236493 -1.265636 5 7 0 -2.119195 2.019123 0.700696 6 7 0 1.555774 -1.052691 0.249864 7 7 0 -1.848928 2.725770 -0.421565 8 7 0 -3.658779 3.572136 0.623515 9 7 0 8.633153 0.990296 -1.670495 10 6 0 -1.514149 -0.222367 -0.134581 11 6 0 -0.878714 -1.580854 0.288818 12 6 0 -1.367190 0.817512 1.004035 13 6 0 -2.998761 -0.433022 -0.467692 14 6 0 -0.818942 -2.561848 -0.886568 15 6 0 0.489501 -1.408399 0.897816 16 6 0 -3.943044 -0.806097 0.487335 17 6 0 -3.470910 -0.247482 -1.767019 18 6 0 2.659025 -0.984267 1.074837 19 6 0 -5.286138 -0.988411 0.208152 20 6 0 -4.810067 -0.419784 -2.100279 21 6 0 -3.203803 2.529743 1.300527 22 6 0 2.417583 -1.300369 2.383236 23 6 0 -5.695395 -0.787346 -1.100659 24 6 0 3.954075 -0.573987 0.498433 25 6 0 -2.799269 3.644589 -0.421951 26 6 0 5.152260 -0.726542 1.207354 27 6 0 3.990510 -0.017061 -0.785814 28 6 0 6.357689 -0.323849 0.655588 29 6 0 5.190543 0.387134 -1.349150 30 6 0 6.379752 0.236112 -0.627257 31 6 0 7.625950 0.652924 -1.204332 32 1 0 -1.530204 -1.997646 1.061671 33 1 0 -0.313040 1.081601 1.107538 34 1 0 -1.735215 0.429366 1.952619 35 1 0 -0.160316 -2.178852 -1.666829 36 1 0 -1.815094 -2.714637 -1.308506 37 1 0 -0.436385 -3.527066 -0.546709 38 1 0 -1.012704 1.183302 -1.366083 39 1 0 -2.758101 0.033343 -2.532447 40 1 0 -5.983043 -1.274878 0.985286 41 1 0 -5.163969 -0.273318 -3.113412 42 1 0 -3.613163 2.120615 2.212744 43 1 0 3.102497 -1.307189 3.218100 44 1 0 -2.866890 4.390565 -1.200561 45 1 0 5.152770 -1.174139 2.194916 46 1 0 3.064227 0.097055 -1.336145 47 1 0 7.280694 -0.446758 1.210504 48 1 0 5.210204 0.820002 -2.342849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599884 4.266376 6.292659 0.000000 5 N 5.073718 3.506625 6.083420 2.957296 0.000000 6 N 2.560114 5.326239 8.705740 3.094914 4.810892 7 N 5.960622 4.643324 6.400536 2.824591 1.353463 8 N 7.159219 4.713946 5.975931 4.773202 2.188179 9 N 9.348040 12.813875 15.748209 9.486648 11.058662 10 C 3.851058 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107300 6.372487 2.392312 3.829918 12 C 3.663047 2.940655 6.368659 2.407092 1.449619 13 C 5.014794 2.369920 4.133587 2.419612 2.855133 14 C 3.920879 4.115309 6.398707 2.823902 5.019498 15 C 1.745048 4.151704 7.839000 3.014543 4.311850 16 C 5.234238 1.352251 3.588345 3.734385 3.369542 17 C 6.251302 3.613608 3.610504 2.745975 3.613065 18 C 2.534346 6.247146 9.962937 4.362996 5.656122 19 C 6.542571 2.333216 2.343797 4.864673 4.395155 20 C 7.400018 4.108183 2.353820 4.133915 4.586341 21 C 5.942854 3.576970 5.813188 4.189437 1.340487 22 C 1.715562 6.006582 10.146961 5.111233 5.867907 23 C 7.497684 3.587469 1.341101 4.989528 4.889821 24 C 3.981617 7.622067 11.115766 5.148909 6.606795 25 C 7.097808 5.188760 6.301249 4.032979 2.089253 26 C 4.705642 8.724180 12.422788 6.530641 7.789058 27 C 4.968938 8.020904 11.039548 4.835887 6.609406 28 C 6.079628 9.992363 13.521553 7.446483 8.794835 29 C 6.287200 9.382046 12.256414 6.007842 7.765148 30 C 6.759447 10.288420 13.446884 7.222848 8.784912 31 C 8.190485 11.681291 14.707468 8.451268 10.023147 32 H 2.775283 2.360248 6.080111 3.304466 4.075738 33 H 3.334507 3.904171 7.419206 2.568648 2.075250 34 H 3.346034 2.317234 6.386486 3.352831 2.059631 35 H 4.387969 4.966473 6.945140 2.534411 5.202439 36 H 4.787592 3.924943 5.467801 3.116334 5.151490 37 H 3.827558 4.629321 7.092712 3.850254 5.928582 38 H 5.212907 4.584279 6.350721 0.972466 2.488873 39 H 6.458438 4.491683 4.493319 2.328602 3.847692 40 H 6.948985 2.570443 2.608375 5.836208 5.085347 41 H 8.352837 5.191097 2.597624 4.752810 5.391971 42 H 5.822930 3.152833 5.825037 4.845587 2.128035 43 H 2.452447 6.815655 11.105686 6.150796 6.683393 44 H 8.043861 6.190818 6.756456 4.633736 3.130106 45 H 4.439305 8.714742 12.667097 7.041132 8.081528 46 H 4.898187 7.387397 10.111357 3.882202 5.891598 47 H 6.780267 10.858743 14.518105 8.493267 9.731309 48 H 7.108248 9.845532 12.366827 6.148324 8.026278 6 7 8 9 10 6 N 0.000000 7 N 5.130261 0.000000 8 N 6.979986 2.254793 0.000000 9 N 7.612547 10.697930 12.767927 0.000000 10 C 3.203383 2.980930 4.424070 10.334279 0.000000 11 C 2.491426 4.471350 5.864648 10.046160 1.558375 12 C 3.551078 2.430197 3.603350 10.353252 1.548997 13 C 4.652168 3.361876 4.203291 11.780237 1.536037 14 C 3.034520 5.407033 6.926095 10.127900 2.553815 15 C 1.297424 4.929540 6.487618 8.869556 2.546984 16 C 5.509465 4.205414 4.389564 12.885806 2.574306 17 C 5.475740 3.644351 4.509925 12.167569 2.548410 18 C 1.379284 6.027042 7.802509 6.864834 4.411186 19 C 6.842341 5.099617 4.859981 14.184190 3.864219 20 C 6.815253 4.634753 4.967892 13.523801 3.842658 21 C 6.049074 2.199935 1.323606 12.300828 3.533917 22 C 2.314159 6.502294 7.984993 7.766156 4.791661 23 C 7.380635 5.253424 5.111327 14.449637 4.328432 24 C 2.458210 6.738667 8.669575 5.389341 5.515960 25 C 6.440666 1.321884 1.355362 11.802728 4.085029 26 C 3.736023 7.974238 9.821095 4.831787 6.818797 27 C 2.841320 6.461798 8.566222 4.832345 5.546848 28 C 4.873829 8.820941 10.747528 3.509327 7.912048 29 C 4.223919 7.475546 9.609690 3.509790 6.841021 30 C 5.069627 8.599528 10.652023 2.595179 7.922538 31 C 6.470769 9.730505 11.798641 1.159993 9.244021 32 H 3.327947 4.961071 5.978735 10.940126 2.140769 33 H 2.963659 2.720367 4.198930 9.368039 2.164684 34 H 3.990799 3.305019 3.917093 10.997483 2.197733 35 H 2.808365 5.334549 7.110470 9.347117 2.829926 36 H 4.068579 5.512335 6.830475 11.091593 2.771295 37 H 3.275020 6.411622 7.883649 10.194408 3.500352 38 H 3.769354 1.992634 4.082492 9.652589 1.934928 39 H 5.246927 3.539998 4.826425 11.463830 2.713405 40 H 7.577860 5.922442 5.387636 15.027220 4.725769 41 H 7.554733 5.218244 5.569357 13.929799 4.711392 42 H 6.375004 3.227743 2.152822 12.896876 3.924966 43 H 3.356716 7.350410 8.732385 7.730779 5.807817 44 H 7.161895 2.101101 2.150388 12.001402 4.923958 45 H 4.091009 8.430838 10.131131 5.633760 7.126025 46 H 2.472402 5.646742 7.817626 5.650009 4.744188 47 H 5.836496 9.801968 11.669110 3.492052 8.899936 48 H 4.856336 7.560068 9.748457 3.492512 7.154013 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528209 0.000000 14 C 1.532140 3.910887 3.075543 0.000000 15 C 1.507525 2.900562 3.870909 2.495295 0.000000 16 C 3.166982 3.088383 1.393891 3.838006 4.492073 17 C 3.567047 3.638487 1.394848 3.628280 4.912629 18 C 3.672784 4.411556 5.890145 4.293265 2.217670 19 C 4.447795 4.387817 2.448942 4.861066 5.831812 20 C 4.744618 4.798028 2.438513 4.689415 6.168578 21 C 4.829762 2.528396 3.456388 6.032847 5.414021 22 C 3.915461 4.551058 6.181979 4.770539 2.436318 23 C 5.075502 5.073329 2.792495 5.193697 6.529360 24 C 4.941009 5.523383 7.021054 5.352711 3.585949 25 C 5.612395 3.475148 4.082745 6.531265 6.171748 26 C 6.160049 6.702885 8.326528 6.588483 4.722506 27 C 5.225861 5.710081 7.008861 5.442144 4.126439 28 C 7.353918 7.816513 9.424268 7.674042 5.972484 29 C 6.587245 6.980442 8.277338 6.710021 5.511133 30 C 7.538295 7.938152 9.403707 7.727679 6.302803 31 C 8.919001 9.261779 10.705438 9.041678 7.719909 32 H 1.093369 2.820462 2.635082 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184151 2.624530 34 H 2.746419 1.088995 2.863245 4.224678 3.072352 35 H 2.167545 4.191451 3.541556 1.090542 2.755587 36 H 2.171109 4.245532 2.704404 1.092563 3.447502 37 H 2.163678 4.706014 4.018099 1.092474 2.726292 38 H 3.224470 2.424236 2.713675 3.780691 3.754833 39 H 3.754632 3.880240 2.130405 3.633769 4.938850 40 H 5.160703 5.067992 3.424296 5.641637 6.474511 41 H 5.625676 5.706033 3.422494 5.392167 7.024249 42 H 4.987944 2.864167 3.752771 6.272071 5.569096 43 H 4.950316 5.421673 7.181544 5.813790 3.495957 44 H 6.467530 4.458257 4.880726 7.254567 7.021149 45 H 6.338567 6.920603 8.607334 6.861678 4.845970 46 H 4.582867 5.062901 6.147765 4.727673 3.726418 47 H 8.289247 8.742248 10.415552 8.629914 6.866064 48 H 7.054410 7.379956 8.513130 7.064578 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796697 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512205 4.146584 6.839002 4.231643 4.779673 22 C 6.655549 7.280627 1.367524 8.010969 8.550805 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900538 7.769767 1.475712 9.254056 9.142608 25 C 4.684403 4.172352 7.311611 5.295870 4.835207 26 C 9.124106 9.134300 2.510020 10.489382 10.501547 27 C 8.073709 7.529186 2.484021 9.380176 8.907310 28 C 10.313388 10.123053 3.780481 11.671356 11.503164 29 C 9.392491 8.694718 3.763646 10.680738 10.061188 30 C 10.434972 9.928165 4.269690 11.759692 11.305399 31 C 11.782704 11.147540 5.704853 13.092407 12.514310 32 H 2.751626 3.851090 4.310076 3.981719 4.821315 33 H 4.138235 4.472324 3.619675 5.461278 5.724291 34 H 2.923686 4.160104 4.698745 4.202655 5.157689 35 H 4.564418 3.834092 4.110042 5.586301 4.990229 36 H 3.375758 3.006462 5.356514 4.162722 3.855271 37 H 4.557366 4.631757 4.321666 5.525821 5.585506 38 H 3.997469 2.872397 4.913047 5.045472 4.186752 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413429 4.633209 7.090520 4.059960 5.146686 43 H 7.572835 8.317696 2.212357 8.917993 9.575036 44 H 5.568878 4.711390 8.037537 6.063878 5.265443 45 H 9.262026 9.535380 2.740327 10.627913 10.875471 46 H 7.296754 6.558382 2.673253 8.561057 7.928148 47 H 11.252750 11.158061 4.654798 12.618374 12.535889 48 H 9.717823 8.765434 4.630817 10.952221 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887815 0.000000 23 C 4.793412 8.844271 0.000000 24 C 7.842940 2.537897 9.783399 0.000000 25 C 2.091282 7.716038 5.337624 8.015681 0.000000 26 C 8.968604 3.031572 11.090637 1.400532 9.218907 27 C 7.911837 3.763490 9.721586 1.400280 7.722770 28 C 9.999053 4.411665 12.189179 2.421699 10.037902 29 C 9.059614 4.946481 10.951931 2.422017 8.678007 30 C 10.040997 5.207938 12.127685 2.794163 9.793584 31 C 11.272991 6.619145 13.399380 4.229348 10.874161 32 H 4.832725 4.221108 4.846577 5.693976 5.970467 33 H 3.238961 3.841548 6.110552 4.617386 3.884531 34 H 2.644534 4.519198 5.146448 5.957297 4.136237 35 H 6.343412 4.880606 5.735324 4.918553 6.513545 36 H 6.019891 5.791776 4.337555 6.413324 6.495717 37 H 6.910558 4.657026 5.955680 5.393435 7.551915 38 H 3.704676 5.656225 5.087386 5.588683 3.184515 39 H 4.595906 7.261573 3.369160 7.389750 4.182940 40 H 4.722149 8.516186 2.161388 9.973695 6.026432 41 H 5.584107 9.420611 2.144251 9.811960 5.309026 42 H 1.080325 6.935568 4.875507 8.213576 3.150641 43 H 7.626831 1.079885 9.814521 2.942679 8.520618 44 H 3.135540 8.553128 5.900948 8.605750 1.080410 45 H 9.184279 2.744566 11.344299 2.162199 9.659351 46 H 7.222064 4.025511 8.807304 2.146580 6.913851 47 H 10.899189 5.074819 13.184701 3.404353 11.000440 48 H 9.326999 5.884775 11.093182 3.404988 8.707456 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149326 8.073745 7.527793 8.391040 33 H 5.757503 4.828290 6.832143 6.066879 6.965474 34 H 7.023450 6.362565 8.230718 7.672651 8.517382 35 H 6.212374 4.762235 7.163731 5.942802 7.048776 36 H 7.669817 6.423019 8.738874 7.661696 8.736505 37 H 6.492505 5.654618 7.606941 6.901245 7.786380 38 H 6.948155 5.177812 7.789824 6.254154 7.489422 39 H 8.782787 6.971157 9.663788 8.044023 9.336553 40 H 11.151006 10.207382 12.381713 11.535202 12.558745 41 H 11.193704 9.449226 12.122563 10.524483 11.819390 42 H 9.270909 8.448483 10.383547 9.653874 10.558187 43 H 2.929467 4.299340 4.257898 5.300041 5.282892 44 H 9.812727 8.162299 10.524441 8.998432 10.153253 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279859 3.311398 0.000000 34 H 9.881687 2.593492 1.778245 0.000000 35 H 8.298120 3.058454 4.283806 4.731122 0.000000 36 H 10.024203 2.492585 4.743929 4.530571 1.775881 37 H 9.105275 2.474360 4.898118 4.856641 1.774419 38 H 8.656432 4.034875 2.572678 3.479112 3.481536 39 H 10.486959 4.307009 4.508510 4.617245 3.520170 40 H 13.918173 4.511762 6.141406 4.678058 6.461813 41 H 12.964743 5.797316 6.571434 6.157499 5.546189 42 H 11.838421 4.756444 3.632058 2.540606 6.742304 43 H 6.622807 5.156437 4.671904 5.293442 5.938709 44 H 11.138657 6.907508 4.774800 5.187903 7.120407 45 H 4.583630 6.828217 6.012140 7.076318 6.644652 46 H 4.597356 5.589821 4.283323 5.827611 3.960654 47 H 2.675805 8.947588 7.746694 9.088725 8.163811 48 H 2.675811 8.059962 6.517654 8.175725 6.188102 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980084 4.815712 0.000000 39 H 3.152568 4.691486 2.393580 0.000000 40 H 4.970531 6.179383 6.022944 4.948347 0.000000 41 H 4.520253 6.286883 4.733699 2.493945 4.298062 42 H 6.245952 7.042926 4.522051 5.254015 4.318837 43 H 6.830357 5.623640 6.644709 8.319401 9.355936 44 H 7.183441 8.308055 3.708361 4.557537 6.825363 45 H 7.949731 6.655180 7.500087 9.294507 11.201771 46 H 5.631532 5.100171 4.219265 5.944301 9.440569 47 H 9.706804 8.492902 8.836082 10.724625 13.291471 48 H 7.932109 7.348951 6.309567 8.009286 11.863969 41 42 43 44 45 41 H 0.000000 42 H 6.041842 0.000000 43 H 10.463814 7.606621 0.000000 44 H 5.539619 4.166563 9.360692 0.000000 45 H 11.637222 9.364684 2.295262 10.334900 0.000000 46 H 8.426095 7.827960 4.765975 7.323304 4.294920 47 H 13.175582 11.237082 4.714669 11.497234 2.454834 48 H 10.460047 10.014830 6.315973 8.904673 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289809968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868641160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1512 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 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 0.000000590 -0.000003493 -0.000002274 2 9 0.000000406 -0.000002298 -0.000000368 3 9 -0.000000283 0.000002017 0.000000483 4 8 -0.000000262 0.000001638 0.000000627 5 7 0.000000265 -0.000000940 0.000003364 6 7 0.000000104 -0.000000404 -0.000001691 7 7 0.000000105 0.000000787 0.000003995 8 7 0.000000298 -0.000000902 0.000005706 9 7 -0.000000361 0.000001953 -0.000000555 10 6 0.000000015 0.000000221 0.000000076 11 6 0.000000034 -0.000000388 -0.000001790 12 6 0.000000301 -0.000001464 0.000001533 13 6 -0.000000010 0.000000690 0.000000310 14 6 -0.000000255 0.000001172 -0.000003049 15 6 0.000000114 -0.000001242 -0.000001800 16 6 -0.000000021 -0.000000591 0.000000038 17 6 -0.000000490 0.000002390 0.000000453 18 6 0.000000279 -0.000001534 -0.000001797 19 6 0.000000029 -0.000000180 0.000000005 20 6 -0.000000509 0.000002883 0.000000717 21 6 0.000000037 -0.000001489 0.000004152 22 6 0.000000477 -0.000003210 -0.000002199 23 6 -0.000000288 0.000001580 0.000000335 24 6 0.000000099 -0.000000790 -0.000001525 25 6 0.000000033 0.000000568 0.000005607 26 6 0.000000190 -0.000001799 -0.000002029 27 6 -0.000000158 0.000000864 -0.000000749 28 6 0.000000167 -0.000001089 -0.000001715 29 6 -0.000000354 0.000001631 -0.000000643 30 6 -0.000000178 0.000000612 -0.000000987 31 6 -0.000000153 0.000001338 -0.000000842 32 1 0.000000177 -0.000001399 -0.000002144 33 1 0.000000322 -0.000001488 0.000001597 34 1 0.000000461 -0.000002564 0.000001118 35 1 -0.000000435 0.000002164 -0.000002725 36 1 -0.000000366 0.000001738 -0.000003044 37 1 -0.000000216 0.000000704 -0.000004424 38 1 -0.000000292 0.000001795 0.000001929 39 1 -0.000000563 0.000003412 0.000000804 40 1 0.000000204 -0.000001171 -0.000000196 41 1 -0.000000694 0.000004225 0.000000962 42 1 0.000000616 -0.000002888 0.000003697 43 1 0.000000700 -0.000004358 -0.000002309 44 1 -0.000000119 0.000001630 0.000006583 45 1 0.000000490 -0.000003059 -0.000002630 46 1 -0.000000295 0.000001644 -0.000000472 47 1 0.000000288 -0.000001826 -0.000002140 48 1 -0.000000499 0.000002908 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001811 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 0.000000051 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 100 138 139 171 DE= -1.18D-11 DEPred=-5.74D-12 R= 2.06D+00 Trust test= 2.06D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00251 0.00303 0.00406 0.00438 0.00615 Eigenvalues --- 0.00926 0.01013 0.01201 0.01561 0.01593 Eigenvalues --- 0.01763 0.01876 0.01997 0.02102 0.02118 Eigenvalues --- 0.02150 0.02166 0.02193 0.02201 0.02213 Eigenvalues --- 0.02225 0.02244 0.02256 0.02268 0.02274 Eigenvalues --- 0.02284 0.02307 0.02326 0.02447 0.02511 Eigenvalues --- 0.02547 0.02695 0.03573 0.03979 0.04756 Eigenvalues --- 0.04979 0.05270 0.05545 0.05611 0.05656 Eigenvalues --- 0.05829 0.05993 0.06762 0.06939 0.07133 Eigenvalues --- 0.07968 0.08439 0.08651 0.09360 0.12445 Eigenvalues --- 0.14545 0.15323 0.15794 0.15919 0.15957 Eigenvalues --- 0.15997 0.16000 0.16008 0.16011 0.16015 Eigenvalues --- 0.16047 0.16098 0.16252 0.16546 0.17201 Eigenvalues --- 0.18425 0.19349 0.21772 0.22125 0.22168 Eigenvalues --- 0.22927 0.23042 0.23224 0.23957 0.24224 Eigenvalues --- 0.24510 0.24816 0.24904 0.25025 0.25296 Eigenvalues --- 0.25881 0.26186 0.26622 0.27444 0.27834 Eigenvalues --- 0.29104 0.29751 0.30285 0.31881 0.32333 Eigenvalues --- 0.32795 0.33782 0.34510 0.34565 0.34603 Eigenvalues --- 0.34654 0.34933 0.35106 0.35205 0.35472 Eigenvalues --- 0.35498 0.35546 0.35619 0.35653 0.35724 Eigenvalues --- 0.35789 0.36051 0.36086 0.36309 0.37486 Eigenvalues --- 0.39503 0.40586 0.42263 0.42612 0.43139 Eigenvalues --- 0.43620 0.44074 0.45905 0.46427 0.46769 Eigenvalues --- 0.46988 0.47163 0.47642 0.47768 0.48027 Eigenvalues --- 0.49054 0.50325 0.50530 0.52192 0.52613 Eigenvalues --- 0.53492 0.54867 0.56253 0.60601 0.62039 Eigenvalues --- 0.65962 0.75221 1.30444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.94404243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51004435D-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 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87495 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00001 -0.00001 1.92108 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10707 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 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0.00000 0.00000 -3.13064 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000037 0.000004 NO Predicted change in Energy=-2.519845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763184 -1.701301 2.596212 2 9 0 -3.549695 -0.999903 1.766510 3 9 0 -6.991856 -0.956815 -1.399007 4 8 0 -0.814816 0.236480 -1.265612 5 7 0 -2.119188 2.019111 0.700702 6 7 0 1.555772 -1.052712 0.249871 7 7 0 -1.848863 2.725777 -0.421533 8 7 0 -3.658765 3.572128 0.623470 9 7 0 8.633123 0.990331 -1.670526 10 6 0 -1.514147 -0.222382 -0.134566 11 6 0 -0.878716 -1.580871 0.288835 12 6 0 -1.367202 0.817493 1.004057 13 6 0 -2.998757 -0.433031 -0.467688 14 6 0 -0.818949 -2.561866 -0.886550 15 6 0 0.489500 -1.408414 0.897828 16 6 0 -3.943044 -0.806127 0.487327 17 6 0 -3.470903 -0.247451 -1.767011 18 6 0 2.659024 -0.984272 1.074840 19 6 0 -5.286139 -0.988425 0.208137 20 6 0 -4.810061 -0.419735 -2.100277 21 6 0 -3.203826 2.529723 1.300487 22 6 0 2.417586 -1.300359 2.383244 23 6 0 -5.695393 -0.787319 -1.100669 24 6 0 3.954070 -0.573989 0.498429 25 6 0 -2.799202 3.644598 -0.421952 26 6 0 5.152256 -0.726514 1.207354 27 6 0 3.990498 -0.017088 -0.785829 28 6 0 6.357680 -0.323812 0.655581 29 6 0 5.190525 0.387114 -1.349171 30 6 0 6.379735 0.236125 -0.627275 31 6 0 7.625927 0.652949 -1.204356 32 1 0 -1.530205 -1.997660 1.061690 33 1 0 -0.313052 1.081574 1.107585 34 1 0 -1.735252 0.429347 1.952631 35 1 0 -0.160324 -2.178872 -1.666813 36 1 0 -1.815102 -2.714654 -1.308485 37 1 0 -0.436391 -3.527085 -0.546692 38 1 0 -1.012668 1.183295 -1.366046 39 1 0 -2.758092 0.033391 -2.532430 40 1 0 -5.983046 -1.274910 0.985262 41 1 0 -5.163961 -0.273236 -3.113406 42 1 0 -3.613234 2.120581 2.212676 43 1 0 3.102501 -1.307165 3.218107 44 1 0 -2.866782 4.390588 -1.200552 45 1 0 5.152772 -1.174091 2.194924 46 1 0 3.064213 0.097003 -1.336163 47 1 0 7.280686 -0.446696 1.210500 48 1 0 5.210180 0.819964 -2.342878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755380 4.676626 0.000000 4 O 4.599866 4.266376 6.292660 0.000000 5 N 5.073706 3.506671 6.083405 2.957287 0.000000 6 N 2.560114 5.326234 8.705742 3.094898 4.810891 7 N 5.960586 4.643388 6.400572 2.824592 1.353464 8 N 7.159218 4.714011 5.975888 4.773177 2.188178 9 N 9.348041 12.813871 15.748177 9.486612 11.058630 10 C 3.851050 2.891727 5.669524 1.406728 2.467395 11 C 2.834489 3.107278 6.372499 2.392312 3.829919 12 C 3.663035 2.940670 6.368644 2.407094 1.449619 13 C 5.014798 2.369920 4.133588 2.419613 2.855133 14 C 3.920887 4.115269 6.398718 2.823907 5.019497 15 C 1.745048 4.151697 7.839011 3.014531 4.311849 16 C 5.234245 1.352251 3.588345 3.734385 3.369563 17 C 6.251311 3.613608 3.610504 2.745976 3.613038 18 C 2.534346 6.247146 9.962940 4.362971 5.656112 19 C 6.542584 2.333216 2.343797 4.864674 4.395165 20 C 7.400033 4.108183 2.353820 4.133916 4.586312 21 C 5.942864 3.577018 5.813122 4.189414 1.340487 22 C 1.715563 6.006585 10.146972 5.111208 5.867891 23 C 7.497700 3.587469 1.341101 4.989529 4.889809 24 C 3.981618 7.622067 11.115760 5.148881 6.606780 25 C 7.097784 5.188833 6.301269 4.032966 2.089253 26 C 4.705644 8.724181 12.422786 6.530610 7.789034 27 C 4.968936 8.020901 11.039528 4.835859 6.609398 28 C 6.079630 9.992364 13.521544 7.446450 8.794806 29 C 6.287199 9.382043 12.256388 6.007811 7.765133 30 C 6.759448 10.288418 13.446864 7.222814 8.784888 31 C 8.190486 11.681288 14.707441 8.451234 10.023119 32 H 2.775288 2.360218 6.080133 3.304466 4.075741 33 H 3.334469 3.904175 7.419196 2.568660 2.075249 34 H 3.346048 2.317239 6.386455 3.352832 2.059632 35 H 4.387975 4.966438 6.945140 2.534413 5.202436 36 H 4.787599 3.924892 5.467812 3.116345 5.151489 37 H 3.827573 4.629278 7.092732 3.850256 5.928582 38 H 5.212872 4.584296 6.350737 0.972466 2.488860 39 H 6.458445 4.491684 4.493319 2.328604 3.847653 40 H 6.948999 2.570443 2.608375 5.836209 5.085366 41 H 8.352854 5.191097 2.597623 4.752812 5.391932 42 H 5.822964 3.152858 5.824922 4.845561 2.128036 43 H 2.452447 6.815662 11.105698 6.150768 6.683373 44 H 8.043829 6.190898 6.756504 4.633725 3.130107 45 H 4.439309 8.714747 12.667105 7.041103 8.081500 46 H 4.898184 7.387392 10.111331 3.882178 5.891601 47 H 6.780270 10.858744 14.518099 8.493233 9.731275 48 H 7.108246 9.845526 12.366791 6.148295 8.026267 6 7 8 9 10 6 N 0.000000 7 N 5.130234 0.000000 8 N 6.979980 2.254792 0.000000 9 N 7.612545 10.697840 12.767874 0.000000 10 C 3.203380 2.980944 4.424061 10.334260 0.000000 11 C 2.491425 4.471356 5.864645 10.046156 1.558375 12 C 3.551089 2.430196 3.603349 10.353248 1.548998 13 C 4.652164 3.361913 4.203277 11.780213 1.536037 14 C 3.034518 5.407045 6.926082 10.127901 2.553815 15 C 1.297424 4.929523 6.487618 8.869555 2.546981 16 C 5.509461 4.205469 4.389586 12.885789 2.574306 17 C 5.475739 3.644367 4.509864 12.167532 2.548411 18 C 1.379284 6.026993 7.802498 6.864834 4.411178 19 C 6.842340 5.099671 4.859989 14.184170 3.864219 20 C 6.815254 4.634773 4.967822 13.523763 3.842658 21 C 6.049083 2.199935 1.323605 12.300813 3.533903 22 C 2.314159 6.502240 7.984984 7.766158 4.791651 23 C 7.380635 5.253462 5.111290 14.449607 4.328432 24 C 2.458209 6.738606 8.669555 5.389342 5.515950 25 C 6.440642 1.321884 1.355362 11.802632 4.085033 26 C 3.736024 7.974161 9.821066 4.831789 6.818785 27 C 2.841317 6.461745 8.566202 4.832344 5.546837 28 C 4.873830 8.820857 10.747491 3.509329 7.912034 29 C 4.223916 7.475482 9.609660 3.509789 6.841007 30 C 5.069626 8.599449 10.651984 2.595179 7.922523 31 C 6.470768 9.730420 11.798595 1.159993 9.244004 32 H 3.327947 4.961083 5.978741 10.940125 2.140770 33 H 2.963672 2.720353 4.198932 9.368045 2.164687 34 H 3.990830 3.305019 3.917097 10.997507 2.197732 35 H 2.808362 5.334554 7.110449 9.347116 2.829924 36 H 4.068577 5.512360 6.830459 11.091591 2.771296 37 H 3.275018 6.411631 7.883641 10.194417 3.500352 38 H 3.769323 1.992631 4.082466 9.652524 1.934930 39 H 5.246927 3.539990 4.826342 11.463786 2.713406 40 H 7.577859 5.922503 5.387666 15.027206 4.725768 41 H 7.554735 5.218251 5.569262 13.929754 4.711393 42 H 6.375030 3.227743 2.152822 12.896898 3.924944 43 H 3.356716 7.350347 8.732374 7.730783 5.807805 44 H 7.161859 2.101101 2.150388 12.001268 4.923966 45 H 4.091012 8.430760 10.131103 5.633762 7.126015 46 H 2.472397 5.646708 7.817614 5.650008 4.744178 47 H 5.836498 9.801876 11.669068 3.492055 8.899921 48 H 4.856332 7.560011 9.748426 3.492509 7.153999 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526745 2.528204 0.000000 14 C 1.532140 3.910888 3.075541 0.000000 15 C 1.507525 2.900567 3.870911 2.495295 0.000000 16 C 3.166976 3.088384 1.393891 3.837985 4.492072 17 C 3.567064 3.638472 1.394848 3.628304 4.912636 18 C 3.672784 4.411560 5.890140 4.293268 2.217670 19 C 4.447795 4.387812 2.448942 4.861054 5.831815 20 C 4.744636 4.798010 2.438513 4.689439 6.168588 21 C 4.829758 2.528397 3.456358 6.032831 5.414029 22 C 3.915462 4.551051 6.181977 4.770546 2.436318 23 C 5.075512 5.073315 2.792495 5.193705 6.529369 24 C 4.941008 5.523388 7.021044 5.352712 3.585948 25 C 5.612398 3.475147 4.082765 6.531267 6.171735 26 C 6.160051 6.702881 8.326519 6.588493 4.722508 27 C 5.225855 5.710092 7.008845 5.442133 4.126436 28 C 7.353919 7.816509 9.424255 7.674051 5.972485 29 C 6.587239 6.980450 8.277318 6.710013 5.511130 30 C 7.538292 7.938152 9.403689 7.727680 6.302802 31 C 8.918998 9.261778 10.705417 9.041680 7.719908 32 H 1.093369 2.820457 2.635091 2.149385 2.110278 33 H 2.842348 1.091645 3.462445 4.184156 2.624524 34 H 2.746425 1.088996 2.863230 4.224680 3.072376 35 H 2.167545 4.191455 3.541548 1.090542 2.755588 36 H 2.171109 4.245530 2.704400 1.092564 3.447503 37 H 2.163678 4.706015 4.018100 1.092474 2.726294 38 H 3.224468 2.424231 2.713689 3.780698 3.754810 39 H 3.754655 3.880223 2.130406 3.633808 4.938860 40 H 5.160698 5.067990 3.424296 5.641617 6.474513 41 H 5.625698 5.706012 3.422494 5.392203 7.024262 42 H 4.987935 2.864168 3.752715 6.272045 5.569116 43 H 4.950317 5.421663 7.181542 5.813799 3.495957 44 H 6.467535 4.458256 4.880759 7.254574 7.021129 45 H 6.338572 6.920595 8.607329 6.861695 4.845975 46 H 4.582856 5.062921 6.147747 4.727651 3.726412 47 H 8.289249 8.742239 10.415539 8.629927 6.866066 48 H 7.054401 7.379968 8.513106 7.064563 6.144319 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796692 0.000000 19 C 1.383865 2.783044 7.992296 0.000000 20 C 2.756213 1.390717 8.135558 2.424631 0.000000 21 C 3.512202 4.146512 6.839012 4.231621 4.779591 22 C 6.655552 7.280627 1.367524 8.010978 8.550809 23 C 2.364912 2.384077 8.635271 1.385968 1.384972 24 C 7.900533 7.769753 1.475712 9.254052 9.142596 25 C 4.684454 4.172338 7.311570 5.295920 4.835197 26 C 9.124103 9.134288 2.510021 10.489381 10.501538 27 C 8.073697 7.529162 2.484020 9.380162 8.907285 28 C 10.313382 10.123034 3.780482 11.671351 11.503147 29 C 9.392477 8.694687 3.763646 10.680721 10.061157 30 C 10.434960 9.928137 4.269691 11.759679 11.305372 31 C 11.782690 11.147508 5.704854 13.092391 12.514277 32 H 2.751624 3.851115 4.310078 3.981726 4.821342 33 H 4.138234 4.472318 3.619672 5.461272 5.724282 34 H 2.923672 4.160081 4.698776 4.202634 5.157660 35 H 4.564397 3.834105 4.110043 5.586285 4.990241 36 H 3.375730 3.006495 5.356516 4.162704 3.855303 37 H 4.557348 4.631785 4.321673 5.525813 5.585538 38 H 3.997486 2.872408 4.913003 5.045491 4.186764 39 H 3.350796 1.082976 6.587351 3.865985 2.145380 40 H 2.151582 3.865429 8.647419 1.082440 3.409952 41 H 3.839256 2.163306 8.902027 3.399864 1.083115 42 H 3.413389 4.633113 7.090557 4.059890 5.146569 43 H 7.572840 8.317694 2.212357 8.918003 9.575039 44 H 5.568942 4.711395 8.037479 6.063948 5.265458 45 H 9.262028 9.535374 2.740328 10.627919 10.875470 46 H 7.296740 6.558355 2.673251 8.561040 7.928120 47 H 11.252745 11.158043 4.654798 12.618371 12.535874 48 H 9.717805 8.765397 4.630817 10.952198 10.099551 21 22 23 24 25 21 C 0.000000 22 C 6.887826 0.000000 23 C 4.793352 8.844279 0.000000 24 C 7.842945 2.537897 9.783392 0.000000 25 C 2.091283 7.715996 5.337646 8.015626 0.000000 26 C 8.968604 3.031573 11.090634 1.400532 9.218836 27 C 7.911842 3.763490 9.721566 1.400280 7.722718 28 C 9.999048 4.411667 12.189168 2.421699 10.037821 29 C 9.059613 4.946481 10.951906 2.422017 8.677942 30 C 10.040991 5.207939 12.127665 2.794163 9.793505 31 C 11.272979 6.619147 13.399354 4.229349 10.874072 32 H 4.832724 4.221112 4.846598 5.693977 5.970479 33 H 3.238969 3.841522 6.110543 4.617389 3.884523 34 H 2.644538 4.519222 5.146419 5.957329 4.136239 35 H 6.343393 4.880611 5.735323 4.918553 6.513536 36 H 6.019865 5.791782 4.337564 6.413325 6.495728 37 H 6.910548 4.657039 5.955695 5.393440 7.551918 38 H 3.704651 5.656178 5.087402 5.588631 3.184498 39 H 4.595825 7.261569 3.369160 7.389732 4.182897 40 H 4.722146 8.516197 2.161388 9.973693 6.026497 41 H 5.584010 9.420615 2.144251 9.811947 5.308996 42 H 1.080325 6.935611 4.875400 8.213612 3.150642 43 H 7.626843 1.079885 9.814530 2.942680 8.520568 44 H 3.135540 8.553070 5.900994 8.605671 1.080410 45 H 9.184279 2.744568 11.344303 2.162199 9.659281 46 H 7.222075 4.025510 8.807280 2.146579 6.913816 47 H 10.899181 5.074821 13.184693 3.404353 11.000351 48 H 9.326997 5.884775 11.093149 3.404988 8.707394 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719988 3.720277 2.453952 2.454145 1.435186 32 H 6.803846 6.149321 8.073749 7.527789 8.391040 33 H 5.757493 4.828313 6.832136 6.066900 6.965481 34 H 7.023476 6.362600 8.230743 7.672683 8.517410 35 H 6.212382 4.762223 7.163738 5.942791 7.048775 36 H 7.669826 6.423007 8.738881 7.661686 8.736504 37 H 6.492523 5.654610 7.606958 6.901240 7.786387 38 H 6.948097 5.177764 7.789761 6.254102 7.489362 39 H 8.782770 6.971128 9.663763 8.043987 9.336520 40 H 11.151009 10.207372 12.381712 11.535189 12.558736 41 H 11.193693 9.449198 12.122543 10.524446 11.819358 42 H 9.270945 8.448514 10.383579 9.653902 10.558216 43 H 2.929468 4.299342 4.257900 5.300043 5.282894 44 H 9.812630 8.162223 10.524329 8.998338 10.153142 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392282 1.083461 3.871828 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279866 3.311382 0.000000 34 H 9.881712 2.593488 1.778245 0.000000 35 H 8.298120 3.058454 4.283820 4.731128 0.000000 36 H 10.024203 2.492584 4.743932 4.530562 1.775881 37 H 9.105283 2.474361 4.898120 4.856645 1.774419 38 H 8.656370 4.034876 2.572676 3.479107 3.481539 39 H 10.486920 4.307038 4.508505 4.617224 3.520199 40 H 13.918161 4.511762 6.141401 4.678039 6.461791 41 H 12.964704 5.797348 6.571423 6.157467 5.546212 42 H 11.838445 4.756436 3.632074 2.540612 6.742278 43 H 6.622810 5.156441 4.671871 5.293463 5.938716 44 H 11.138533 6.907524 4.774789 5.187905 7.120401 45 H 4.583631 6.828226 6.012118 7.076341 6.644667 46 H 4.597356 5.589812 4.283363 5.827648 3.960629 47 H 2.675806 8.947594 7.746680 9.088748 8.163822 48 H 2.675811 8.059955 6.517685 8.175757 6.188085 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980103 4.815715 0.000000 39 H 3.152621 4.691528 2.393582 0.000000 40 H 4.970502 6.179365 6.022963 4.948347 0.000000 41 H 4.520300 6.286928 4.733708 2.493945 4.298062 42 H 6.245906 7.042909 4.522024 5.253919 4.318786 43 H 6.830365 5.623656 6.644657 8.319394 9.355949 44 H 7.183463 8.308061 3.708349 4.557508 6.825449 45 H 7.949748 6.655208 7.500029 9.294497 11.201781 46 H 5.631510 5.100148 4.219228 5.944270 9.440554 47 H 9.706816 8.492926 8.836016 10.724601 13.291472 48 H 7.932092 7.348937 6.309520 8.009244 11.863950 41 42 43 44 45 41 H 0.000000 42 H 6.041711 0.000000 43 H 10.463817 7.606669 0.000000 44 H 5.539612 4.166564 9.360624 0.000000 45 H 11.637221 9.364723 2.295261 10.334804 0.000000 46 H 8.426063 7.827990 4.765976 7.323248 4.294920 47 H 13.175564 11.237115 4.714671 11.497112 2.454834 48 H 10.460000 10.014854 6.315975 8.904582 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833762 0.0627181 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9302602391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8881433226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000002 -0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2060. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000655 -0.000003577 -0.000002330 2 9 0.000000376 -0.000002184 -0.000000388 3 9 -0.000000328 0.000001941 0.000000467 4 8 -0.000000291 0.000001635 0.000000625 5 7 0.000000464 -0.000000884 0.000003308 6 7 0.000000007 -0.000000347 -0.000001802 7 7 -0.000000208 0.000000344 0.000004185 8 7 0.000000025 -0.000000505 0.000005870 9 7 -0.000000168 0.000001953 -0.000000525 10 6 -0.000000086 0.000000271 0.000000194 11 6 0.000000045 -0.000000387 -0.000001800 12 6 0.000000214 -0.000001369 0.000001549 13 6 -0.000000003 0.000000687 0.000000252 14 6 -0.000000232 0.000001196 -0.000003021 15 6 0.000000148 -0.000001129 -0.000001715 16 6 -0.000000135 -0.000000638 -0.000000074 17 6 -0.000000342 0.000002361 0.000000630 18 6 0.000000107 -0.000001648 -0.000001896 19 6 0.000000170 -0.000000143 0.000000103 20 6 -0.000000618 0.000002820 0.000000697 21 6 0.000000499 -0.000001527 0.000004023 22 6 0.000000441 -0.000003199 -0.000002054 23 6 -0.000000202 0.000001616 0.000000287 24 6 0.000000142 -0.000000741 -0.000001478 25 6 0.000000035 0.000000425 0.000005509 26 6 0.000000336 -0.000001814 -0.000001938 27 6 -0.000000121 0.000000929 -0.000000885 28 6 0.000000248 -0.000001034 -0.000001912 29 6 -0.000000165 0.000001688 -0.000000624 30 6 -0.000000068 0.000000659 -0.000000960 31 6 -0.000000688 0.000001151 -0.000000761 32 1 0.000000198 -0.000001387 -0.000002187 33 1 0.000000291 -0.000001523 0.000001584 34 1 0.000000539 -0.000002523 0.000001090 35 1 -0.000000430 0.000002158 -0.000002758 36 1 -0.000000335 0.000001739 -0.000003044 37 1 -0.000000217 0.000000709 -0.000004440 38 1 -0.000000312 0.000001775 0.000001907 39 1 -0.000000582 0.000003401 0.000000779 40 1 0.000000174 -0.000001147 -0.000000212 41 1 -0.000000667 0.000004177 0.000000913 42 1 0.000000719 -0.000002800 0.000003778 43 1 0.000000703 -0.000004401 -0.000002276 44 1 -0.000000201 0.000001632 0.000006527 45 1 0.000000484 -0.000003067 -0.000002640 46 1 -0.000000313 0.000001678 -0.000000470 47 1 0.000000231 -0.000001865 -0.000002135 48 1 -0.000000535 0.000002896 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006527 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000131 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 100 131 138 139 172 DE= 9.00D-11 DEPred=-2.52D-11 R=-3.57D+00 Trust test=-3.57D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00303 0.00414 0.00429 0.00625 0.00638 Eigenvalues --- 0.00905 0.01056 0.01201 0.01551 0.01681 Eigenvalues --- 0.01842 0.01873 0.01996 0.02103 0.02118 Eigenvalues --- 0.02151 0.02165 0.02195 0.02202 0.02214 Eigenvalues --- 0.02228 0.02246 0.02259 0.02271 0.02283 Eigenvalues --- 0.02285 0.02322 0.02334 0.02440 0.02488 Eigenvalues --- 0.02538 0.02717 0.03975 0.04345 0.04640 Eigenvalues --- 0.04964 0.05304 0.05544 0.05613 0.05666 Eigenvalues --- 0.05835 0.06298 0.06807 0.06946 0.07167 Eigenvalues --- 0.08129 0.08454 0.08738 0.09358 0.12513 Eigenvalues --- 0.14552 0.15310 0.15784 0.15956 0.15975 Eigenvalues --- 0.15998 0.16000 0.16008 0.16013 0.16023 Eigenvalues --- 0.16048 0.16112 0.16285 0.16537 0.17488 Eigenvalues --- 0.19225 0.20148 0.21784 0.22110 0.22352 Eigenvalues --- 0.22929 0.23125 0.23286 0.24021 0.24230 Eigenvalues --- 0.24654 0.24835 0.25009 0.25238 0.25307 Eigenvalues --- 0.25874 0.26462 0.26774 0.27481 0.28244 Eigenvalues --- 0.29195 0.29709 0.30566 0.31879 0.32401 Eigenvalues --- 0.33224 0.34007 0.34510 0.34557 0.34603 Eigenvalues --- 0.34693 0.34912 0.35095 0.35228 0.35466 Eigenvalues --- 0.35495 0.35546 0.35621 0.35650 0.35722 Eigenvalues --- 0.35796 0.36057 0.36178 0.36323 0.37342 Eigenvalues --- 0.39550 0.40628 0.42169 0.42614 0.43144 Eigenvalues --- 0.43742 0.44073 0.45816 0.46186 0.46709 Eigenvalues --- 0.46884 0.47269 0.47632 0.47782 0.48138 Eigenvalues --- 0.49148 0.50266 0.50401 0.52296 0.52507 Eigenvalues --- 0.53614 0.54928 0.56251 0.61132 0.62153 Eigenvalues --- 0.65894 0.76367 1.30598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.03867661D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03157952D-03 Quartic linear search produced a step of -0.88480. Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 0.00000 1.56199 A2 1.87495 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3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.537710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701305 2.596201 2 9 0 -3.549694 -0.999842 1.766520 3 9 0 -6.991854 -0.956856 -1.399000 4 8 0 -0.814825 0.236493 -1.265629 5 7 0 -2.119196 2.019121 0.700699 6 7 0 1.555773 -1.052694 0.249867 7 7 0 -1.848920 2.725772 -0.421557 8 7 0 -3.658780 3.572133 0.623512 9 7 0 8.633147 0.990297 -1.670506 10 6 0 -1.514148 -0.222368 -0.134578 11 6 0 -0.878714 -1.580856 0.288822 12 6 0 -1.367192 0.817509 1.004041 13 6 0 -2.998759 -0.433022 -0.467692 14 6 0 -0.818943 -2.561851 -0.886563 15 6 0 0.489501 -1.408400 0.897820 16 6 0 -3.943045 -0.806099 0.487332 17 6 0 -3.470905 -0.247478 -1.767019 18 6 0 2.659025 -0.984266 1.074838 19 6 0 -5.286138 -0.988412 0.208146 20 6 0 -4.810062 -0.419779 -2.100283 21 6 0 -3.203809 2.529738 1.300523 22 6 0 2.417584 -1.300365 2.383238 23 6 0 -5.695392 -0.787342 -1.100666 24 6 0 3.954074 -0.573986 0.498433 25 6 0 -2.799262 3.644590 -0.421948 26 6 0 5.152260 -0.726540 1.207353 27 6 0 3.990507 -0.017063 -0.785816 28 6 0 6.357688 -0.323846 0.655584 29 6 0 5.190539 0.387131 -1.349154 30 6 0 6.379749 0.236112 -0.627263 31 6 0 7.625946 0.652924 -1.204340 32 1 0 -1.530205 -1.997646 1.061676 33 1 0 -0.313042 1.081599 1.107548 34 1 0 -1.735221 0.429362 1.952623 35 1 0 -0.160316 -2.178856 -1.666823 36 1 0 -1.815095 -2.714639 -1.308501 37 1 0 -0.436386 -3.527069 -0.546703 38 1 0 -1.012700 1.183302 -1.366076 39 1 0 -2.758096 0.033349 -2.532445 40 1 0 -5.983044 -1.274881 0.985278 41 1 0 -5.163962 -0.273308 -3.113416 42 1 0 -3.613176 2.120607 2.212736 43 1 0 3.102498 -1.307182 3.218102 44 1 0 -2.866877 4.390569 -1.200556 45 1 0 5.152772 -1.174134 2.194915 46 1 0 3.064223 0.097050 -1.336146 47 1 0 7.280693 -0.446753 1.210499 48 1 0 5.210198 0.819997 -2.342854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755365 4.676626 0.000000 4 O 4.599880 4.266376 6.292660 0.000000 5 N 5.073716 3.506628 6.083418 2.957295 0.000000 6 N 2.560114 5.326240 8.705739 3.094910 4.810893 7 N 5.960616 4.643330 6.400540 2.824592 1.353464 8 N 7.159218 4.713951 5.975925 4.773199 2.188179 9 N 9.348040 12.813876 15.748199 9.486639 11.058660 10 C 3.851056 2.891728 5.669524 1.406728 2.467396 11 C 2.834489 3.107298 6.372488 2.392313 3.829918 12 C 3.663044 2.940656 6.368658 2.407092 1.449619 13 C 5.014796 2.369920 4.133587 2.419612 2.855132 14 C 3.920880 4.115304 6.398706 2.823905 5.019498 15 C 1.745048 4.151705 7.839002 3.014540 4.311850 16 C 5.234242 1.352251 3.588345 3.734385 3.369543 17 C 6.251304 3.613608 3.610504 2.745976 3.613063 18 C 2.534346 6.247148 9.962936 4.362989 5.656121 19 C 6.542575 2.333216 2.343797 4.864673 4.395155 20 C 7.400021 4.108183 2.353820 4.133916 4.586338 21 C 5.942854 3.576972 5.813179 4.189434 1.340487 22 C 1.715562 6.006585 10.146963 5.111226 5.867904 23 C 7.497688 3.587469 1.341101 4.989528 4.889819 24 C 3.981617 7.622069 11.115763 5.148902 6.606793 25 C 7.097804 5.188766 6.301251 4.032978 2.089253 26 C 4.705643 8.724183 12.422787 6.530633 7.789057 27 C 4.968937 8.020904 11.039541 4.835879 6.609405 28 C 6.079629 9.992366 13.521550 7.446475 8.794833 29 C 6.287200 9.382046 12.256406 6.007833 7.765147 30 C 6.759447 10.288421 13.446878 7.222839 8.784911 31 C 8.190485 11.681292 14.707460 8.451259 10.023146 32 H 2.775285 2.360245 6.080114 3.304466 4.075737 33 H 3.334501 3.904172 7.419205 2.568650 2.075250 34 H 3.346035 2.317234 6.386483 3.352831 2.059631 35 H 4.387970 4.966469 6.945138 2.534413 5.202440 36 H 4.787593 3.924935 5.467800 3.116337 5.151490 37 H 3.827560 4.629315 7.092713 3.850256 5.928581 38 H 5.212902 4.584280 6.350720 0.972466 2.488873 39 H 6.458439 4.491683 4.493319 2.328603 3.847689 40 H 6.948991 2.570443 2.608375 5.836208 5.085348 41 H 8.352840 5.191097 2.597624 4.752810 5.391967 42 H 5.822934 3.152831 5.825022 4.845584 2.128035 43 H 2.452447 6.815659 11.105689 6.150789 6.683389 44 H 8.043856 6.190825 6.756461 4.633735 3.130106 45 H 4.439306 8.714747 12.667098 7.041125 8.081526 46 H 4.898186 7.387396 10.111348 3.882194 5.891598 47 H 6.780268 10.858746 14.518103 8.493259 9.731307 48 H 7.108247 9.845531 12.366816 6.148316 8.026277 6 7 8 9 10 6 N 0.000000 7 N 5.130258 0.000000 8 N 6.979986 2.254793 0.000000 9 N 7.612546 10.697919 12.767923 0.000000 10 C 3.203382 2.980932 4.424069 10.334274 0.000000 11 C 2.491426 4.471351 5.864647 10.046158 1.558375 12 C 3.551080 2.430197 3.603350 10.353253 1.548997 13 C 4.652166 3.361880 4.203288 11.780231 1.536037 14 C 3.034519 5.407036 6.926093 10.127898 2.553815 15 C 1.297424 4.929538 6.487618 8.869556 2.546983 16 C 5.509464 4.205419 4.389564 12.885802 2.574306 17 C 5.475737 3.644354 4.509919 12.167558 2.548411 18 C 1.379284 6.027035 7.802508 6.864834 4.411184 19 C 6.842340 5.099623 4.859979 14.184185 3.864219 20 C 6.815251 4.634756 4.967884 13.523790 3.842658 21 C 6.049076 2.199935 1.323605 12.300830 3.533915 22 C 2.314159 6.502285 7.984991 7.766157 4.791658 23 C 7.380634 5.253428 5.111321 14.449628 4.328432 24 C 2.458209 6.738659 8.669573 5.389341 5.515958 25 C 6.440663 1.321884 1.355362 11.802718 4.085029 26 C 3.736023 7.974228 9.821093 4.831788 6.818794 27 C 2.841320 6.461790 8.566220 4.832345 5.546845 28 C 4.873829 8.820931 10.747526 3.509328 7.912045 29 C 4.223918 7.475537 9.609687 3.509790 6.841016 30 C 5.069627 8.599518 10.652020 2.595179 7.922534 31 C 6.470769 9.730495 11.798638 1.159993 9.244017 32 H 3.327947 4.961072 5.978734 10.940125 2.140769 33 H 2.963662 2.720365 4.198930 9.368043 2.164684 34 H 3.990804 3.305020 3.917094 10.997489 2.197733 35 H 2.808363 5.334552 7.110469 9.347113 2.829927 36 H 4.068578 5.512339 6.830473 11.091589 2.771296 37 H 3.275020 6.411624 7.883647 10.194408 3.500352 38 H 3.769350 1.992635 4.082489 9.652579 1.934928 39 H 5.246924 3.539998 4.826416 11.463817 2.713405 40 H 7.577860 5.922448 5.387637 15.027217 4.725769 41 H 7.554731 5.218246 5.569347 13.929785 4.711392 42 H 6.375008 3.227743 2.152822 12.896883 3.924963 43 H 3.356716 7.350400 8.732382 7.730781 5.807814 44 H 7.161890 2.101101 2.150388 12.001386 4.923959 45 H 4.091009 8.430829 10.131130 5.633760 7.126023 46 H 2.472401 5.646736 7.817623 5.650008 4.744184 47 H 5.836496 9.801957 11.669108 3.492052 8.899933 48 H 4.856335 7.560060 9.748454 3.492511 7.154008 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528208 0.000000 14 C 1.532140 3.910887 3.075543 0.000000 15 C 1.507525 2.900563 3.870910 2.495294 0.000000 16 C 3.166982 3.088383 1.393891 3.838003 4.492073 17 C 3.567049 3.638486 1.394848 3.628282 4.912629 18 C 3.672783 4.411557 5.890143 4.293265 2.217670 19 C 4.447795 4.387817 2.448942 4.861063 5.831813 20 C 4.744620 4.798027 2.438513 4.689416 6.168578 21 C 4.829761 2.528397 3.456383 6.032845 5.414022 22 C 3.915461 4.551056 6.181979 4.770540 2.436318 23 C 5.075503 5.073328 2.792495 5.193696 6.529361 24 C 4.941009 5.523385 7.021051 5.352710 3.585949 25 C 5.612396 3.475148 4.082746 6.531266 6.171747 26 C 6.160049 6.702886 8.326526 6.588483 4.722506 27 C 5.225860 5.710082 7.008856 5.442141 4.126438 28 C 7.353918 7.816514 9.424265 7.674041 5.972484 29 C 6.587243 6.980443 8.277332 6.710019 5.511133 30 C 7.538293 7.938153 9.403702 7.727677 6.302803 31 C 8.919000 9.261780 10.705433 9.041676 7.719909 32 H 1.093370 2.820460 2.635083 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184153 2.624529 34 H 2.746418 1.088996 2.863243 4.224677 3.072355 35 H 2.167545 4.191452 3.541555 1.090542 2.755587 36 H 2.171109 4.245532 2.704403 1.092563 3.447502 37 H 2.163677 4.706014 4.018099 1.092474 2.726292 38 H 3.224470 2.424237 2.713675 3.780693 3.754830 39 H 3.754635 3.880239 2.130405 3.633773 4.938850 40 H 5.160703 5.067992 3.424296 5.641633 6.474512 41 H 5.625678 5.706031 3.422494 5.392170 7.024250 42 H 4.987941 2.864167 3.752763 6.272066 5.569098 43 H 4.950316 5.421671 7.181544 5.813791 3.495957 44 H 6.467531 4.458257 4.880729 7.254569 7.021146 45 H 6.338567 6.920604 8.607333 6.861679 4.845971 46 H 4.582865 5.062903 6.147759 4.727669 3.726417 47 H 8.289247 8.742249 10.415549 8.629914 6.866064 48 H 7.054407 7.379958 8.513123 7.064575 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796694 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512202 4.146576 6.839004 4.231639 4.779664 22 C 6.655551 7.280626 1.367524 8.010972 8.550805 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900537 7.769762 1.475712 9.254055 9.142603 25 C 4.684407 4.172351 7.311606 5.295874 4.835206 26 C 9.124107 9.134296 2.510020 10.489382 10.501543 27 C 8.073706 7.529178 2.484021 9.380172 8.907302 28 C 10.313388 10.123047 3.780481 11.671355 11.503158 29 C 9.392488 8.694708 3.763646 10.680733 10.061179 30 C 10.434969 9.928156 4.269690 11.759689 11.305390 31 C 11.782701 11.147531 5.704853 13.092403 12.514300 32 H 2.751627 3.851094 4.310076 3.981721 4.821318 33 H 4.138235 4.472324 3.619676 5.461277 5.724290 34 H 2.923684 4.160102 4.698750 4.202653 5.157687 35 H 4.564415 3.834093 4.110041 5.586298 4.990229 36 H 3.375753 3.006465 5.356514 4.162718 3.855273 37 H 4.557363 4.631759 4.321667 5.525818 5.585508 38 H 3.997469 2.872396 4.913041 5.045472 4.186751 39 H 3.350796 1.082977 6.587354 3.865984 2.145380 40 H 2.151582 3.865429 8.647418 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413421 4.633198 7.090526 4.059949 5.146672 43 H 7.572837 8.317695 2.212357 8.917997 9.575036 44 H 5.568883 4.711391 8.037529 6.063885 5.265446 45 H 9.262028 9.535377 2.740328 10.627915 10.875469 46 H 7.296750 6.558373 2.673252 8.561051 7.928139 47 H 11.252751 11.158055 4.654798 12.618374 12.535883 48 H 9.717818 8.765423 4.630817 10.952215 10.099579 21 22 23 24 25 21 C 0.000000 22 C 6.887817 0.000000 23 C 4.793404 8.844273 0.000000 24 C 7.842942 2.537897 9.783396 0.000000 25 C 2.091282 7.716031 5.337626 8.015674 0.000000 26 C 8.968607 3.031573 11.090636 1.400532 9.218899 27 C 7.911838 3.763489 9.721579 1.400280 7.722763 28 C 9.999055 4.411666 12.189175 2.421699 10.037893 29 C 9.059615 4.946481 10.951924 2.422017 8.677999 30 C 10.040999 5.207939 12.127679 2.794163 9.793575 31 C 11.272992 6.619146 13.399372 4.229348 10.874151 32 H 4.832723 4.221110 4.846580 5.693977 5.970467 33 H 3.238963 3.841544 6.110551 4.617387 3.884530 34 H 2.644535 4.519201 5.146445 5.957303 4.136238 35 H 6.343411 4.880606 5.735322 4.918551 6.513546 36 H 6.019886 5.791777 4.337554 6.413323 6.495718 37 H 6.910556 4.657028 5.955680 5.393436 7.551916 38 H 3.704673 5.656218 5.087385 5.588676 3.184513 39 H 4.595897 7.261570 3.369160 7.389743 4.182936 40 H 4.722146 8.516190 2.161388 9.973695 6.026438 41 H 5.584096 9.420610 2.144251 9.811954 5.309024 42 H 1.080325 6.935574 4.875493 8.213583 3.150641 43 H 7.626833 1.079885 9.814523 2.942679 8.520610 44 H 3.135540 8.553119 5.900953 8.605739 1.080410 45 H 9.184282 2.744567 11.344299 2.162199 9.659343 46 H 7.222065 4.025510 8.807296 2.146579 6.913845 47 H 10.899192 5.074820 13.184699 3.404353 11.000430 48 H 9.327000 5.884775 11.093172 3.404988 8.707448 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149325 8.073746 7.527792 8.391040 33 H 5.757504 4.828294 6.832144 6.066883 6.965477 34 H 7.023455 6.362570 8.230723 7.672657 8.517387 35 H 6.212372 4.762232 7.163729 5.942798 7.048773 36 H 7.669817 6.423016 8.738873 7.661692 8.736503 37 H 6.492506 5.654618 7.606942 6.901244 7.786380 38 H 6.948147 5.177804 7.789815 6.254146 7.489413 39 H 8.782781 6.971147 9.663779 8.044012 9.336543 40 H 11.151008 10.207380 12.381714 11.535199 12.558743 41 H 11.193699 9.449216 12.122555 10.524471 11.819379 42 H 9.270917 8.448487 10.383554 9.653880 10.558194 43 H 2.929468 4.299340 4.257899 5.300041 5.282893 44 H 9.812715 8.162288 10.524427 8.998419 10.153239 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279863 3.311395 0.000000 34 H 9.881692 2.593489 1.778245 0.000000 35 H 8.298117 3.058454 4.283810 4.731123 0.000000 36 H 10.024200 2.492585 4.743930 4.530569 1.775881 37 H 9.105275 2.474359 4.898119 4.856639 1.774419 38 H 8.656423 4.034876 2.572680 3.479113 3.481539 39 H 10.486947 4.307013 4.508510 4.617243 3.520172 40 H 13.918171 4.511763 6.141406 4.678055 6.461809 41 H 12.964730 5.797320 6.571433 6.157496 5.546190 42 H 11.838427 4.756440 3.632060 2.540607 6.742300 43 H 6.622808 5.156438 4.671898 5.293444 5.938709 44 H 11.138642 6.907509 4.774799 5.187903 7.120409 45 H 4.583631 6.828219 6.012139 7.076323 6.644651 46 H 4.597356 5.589819 4.283328 5.827615 3.960650 47 H 2.675806 8.947589 7.746695 9.088731 8.163809 48 H 2.675811 8.059961 6.517660 8.175730 6.188098 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980087 4.815714 0.000000 39 H 3.152575 4.691490 2.393578 0.000000 40 H 4.970526 6.179379 6.022944 4.948347 0.000000 41 H 4.520257 6.286887 4.733697 2.493945 4.298062 42 H 6.245944 7.042921 4.522048 5.254004 4.318828 43 H 6.830358 5.623643 6.644701 8.319398 9.355941 44 H 7.183445 8.308056 3.708360 4.557536 6.825371 45 H 7.949732 6.655182 7.500080 9.294502 11.201775 46 H 5.631528 5.100169 4.219258 5.944290 9.440564 47 H 9.706803 8.492904 8.836073 10.724617 13.291473 48 H 7.932104 7.348949 6.309559 8.009273 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041826 0.000000 43 H 10.463813 7.606627 0.000000 44 H 5.539619 4.166563 9.360681 0.000000 45 H 11.637219 9.364693 2.295263 10.334888 0.000000 46 H 8.426084 7.827963 4.765974 7.323295 4.294920 47 H 13.175575 11.237091 4.714671 11.497219 2.454834 48 H 10.460032 10.014835 6.315973 8.904660 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292533486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871364560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000002 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3050 365. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000576 -0.000003488 -0.000002320 2 9 0.000000356 -0.000002203 -0.000000389 3 9 -0.000000388 0.000001967 0.000000446 4 8 -0.000000367 0.000001641 0.000000580 5 7 0.000000345 -0.000000851 0.000003358 6 7 -0.000000014 -0.000000391 -0.000001647 7 7 -0.000000182 0.000000416 0.000004267 8 7 0.000000161 -0.000000598 0.000005650 9 7 -0.000000300 0.000001907 -0.000000513 10 6 -0.000000095 0.000000202 0.000000283 11 6 0.000000019 -0.000000337 -0.000001783 12 6 0.000000206 -0.000001266 0.000001485 13 6 -0.000000151 0.000000576 0.000000209 14 6 -0.000000275 0.000001173 -0.000003057 15 6 0.000000202 -0.000001210 -0.000001856 16 6 0.000000184 -0.000000600 -0.000000131 17 6 -0.000000353 0.000002454 0.000000695 18 6 0.000000199 -0.000001530 -0.000001764 19 6 0.000000013 -0.000000134 0.000000032 20 6 -0.000000461 0.000002838 0.000000641 21 6 0.000000611 -0.000001754 0.000004082 22 6 0.000000521 -0.000003282 -0.000002134 23 6 -0.000000232 0.000001573 0.000000431 24 6 0.000000097 -0.000000798 -0.000001573 25 6 -0.000000001 0.000000600 0.000005500 26 6 0.000000317 -0.000001729 -0.000002005 27 6 -0.000000172 0.000000879 -0.000000852 28 6 0.000000161 -0.000001029 -0.000001860 29 6 -0.000000224 0.000001589 -0.000000544 30 6 -0.000000078 0.000000609 -0.000000987 31 6 -0.000000392 0.000001324 -0.000000800 32 1 0.000000226 -0.000001390 -0.000002164 33 1 0.000000286 -0.000001520 0.000001585 34 1 0.000000506 -0.000002497 0.000001063 35 1 -0.000000432 0.000002172 -0.000002733 36 1 -0.000000356 0.000001735 -0.000003045 37 1 -0.000000203 0.000000693 -0.000004448 38 1 -0.000000224 0.000001791 0.000001933 39 1 -0.000000589 0.000003357 0.000000790 40 1 0.000000197 -0.000001159 -0.000000184 41 1 -0.000000714 0.000004189 0.000000921 42 1 0.000000597 -0.000002825 0.000003796 43 1 0.000000712 -0.000004381 -0.000002315 44 1 -0.000000192 0.000001633 0.000006544 45 1 0.000000473 -0.000003059 -0.000002590 46 1 -0.000000302 0.000001638 -0.000000464 47 1 0.000000250 -0.000001822 -0.000002138 48 1 -0.000000513 0.000002894 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000072 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 100 138 139 173 DE= -7.82D-11 DEPred=-6.54D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00301 0.00414 0.00432 0.00478 0.00641 Eigenvalues --- 0.00865 0.01037 0.01202 0.01548 0.01650 Eigenvalues --- 0.01814 0.01873 0.01997 0.02102 0.02117 Eigenvalues --- 0.02151 0.02165 0.02194 0.02202 0.02214 Eigenvalues --- 0.02226 0.02245 0.02258 0.02269 0.02280 Eigenvalues --- 0.02284 0.02310 0.02330 0.02440 0.02468 Eigenvalues --- 0.02536 0.02718 0.03707 0.03985 0.04631 Eigenvalues --- 0.04966 0.05273 0.05547 0.05611 0.05656 Eigenvalues --- 0.05833 0.06061 0.06771 0.06941 0.07088 Eigenvalues --- 0.08055 0.08451 0.08619 0.09359 0.12493 Eigenvalues --- 0.14556 0.15311 0.15769 0.15952 0.15958 Eigenvalues --- 0.15997 0.16000 0.16008 0.16013 0.16018 Eigenvalues --- 0.16048 0.16105 0.16286 0.16538 0.17357 Eigenvalues --- 0.18714 0.19401 0.21757 0.22090 0.22225 Eigenvalues --- 0.22925 0.23062 0.23243 0.23993 0.24225 Eigenvalues --- 0.24585 0.24834 0.24989 0.25062 0.25323 Eigenvalues --- 0.25877 0.26283 0.26695 0.27461 0.27891 Eigenvalues --- 0.29084 0.29707 0.30254 0.31881 0.32358 Eigenvalues --- 0.32900 0.33820 0.34510 0.34553 0.34602 Eigenvalues --- 0.34657 0.34909 0.35090 0.35200 0.35443 Eigenvalues --- 0.35493 0.35546 0.35618 0.35651 0.35723 Eigenvalues --- 0.35785 0.36045 0.36083 0.36313 0.37328 Eigenvalues --- 0.39584 0.40680 0.42183 0.42615 0.43146 Eigenvalues --- 0.43632 0.44049 0.45844 0.46200 0.46691 Eigenvalues --- 0.46878 0.47220 0.47632 0.47768 0.48049 Eigenvalues --- 0.48959 0.50268 0.50384 0.52205 0.52474 Eigenvalues --- 0.53559 0.54927 0.56252 0.61057 0.62325 Eigenvalues --- 0.65927 0.80123 1.31307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.05405929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.01051025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00001 -0.00001 3.13894 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84314 -0.00000 0.00000 -0.00001 -0.00001 -2.84315 D6 -0.75739 -0.00000 0.00000 -0.00001 -0.00001 -0.75740 D7 1.35580 0.00000 0.00000 -0.00001 -0.00001 1.35579 D8 3.03743 -0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02797 0.00000 0.00000 0.00002 0.00002 -1.02795 D11 1.05838 0.00000 0.00000 0.00001 0.00001 1.05839 D12 3.12151 0.00000 0.00000 0.00001 0.00001 3.12153 D13 1.97334 0.00000 0.00000 0.00002 0.00002 1.97336 D14 -2.22350 0.00000 0.00000 0.00002 0.00002 -2.22348 D15 -0.16037 0.00000 0.00000 0.00002 0.00002 -0.16035 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02901 0.00000 0.00000 -0.00000 -0.00000 -3.02901 D19 0.11911 0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 0.00001 0.00001 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13409 -0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92114 0.00000 0.00000 0.00001 0.00001 -0.92113 D31 1.25053 0.00000 0.00000 0.00001 0.00001 1.25054 D32 -2.98700 0.00000 0.00000 0.00001 0.00001 -2.98699 D33 -2.99195 0.00000 0.00000 0.00001 0.00001 -2.99194 D34 -0.82027 0.00000 0.00000 0.00001 0.00001 -0.82026 D35 1.22538 0.00000 0.00000 0.00001 0.00001 1.22539 D36 1.17489 -0.00000 0.00000 0.00001 0.00001 1.17489 D37 -2.93662 -0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89097 -0.00000 0.00000 0.00001 0.00001 -0.89096 D39 1.23017 0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85398 0.00000 0.00000 0.00001 0.00001 -0.85397 D41 -2.96117 0.00000 0.00000 0.00001 0.00001 -2.96117 D42 -2.99822 0.00000 0.00000 0.00001 0.00001 -2.99822 D43 1.20082 0.00000 0.00000 0.00001 0.00001 1.20082 D44 -0.90638 0.00000 0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 0.00000 0.00000 0.00001 0.00001 -0.88801 D46 -2.97217 0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20382 0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D49 0.06363 0.00000 0.00000 0.00001 0.00001 0.06365 D50 1.14881 0.00000 0.00000 0.00001 0.00001 1.14882 D51 -1.99923 0.00000 0.00000 0.00002 0.00002 -1.99922 D52 -0.96989 -0.00000 0.00000 0.00001 0.00001 -0.96988 D53 2.16526 0.00000 0.00000 0.00001 0.00001 2.16527 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10828 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22226 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17098 -0.00000 0.00000 0.00001 0.00001 -2.17097 D66 0.95996 -0.00000 0.00000 0.00001 0.00001 0.95996 D67 -0.10476 0.00000 0.00000 0.00001 0.00001 -0.10475 D68 3.02617 -0.00000 0.00000 0.00000 0.00000 3.02618 D69 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13278 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D74 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 -0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 -0.00000 0.00000 -0.00001 -0.00001 -2.92635 D90 0.21688 -0.00000 0.00000 -0.00001 -0.00001 0.21687 D91 0.22992 -0.00000 0.00000 -0.00001 -0.00001 0.22991 D92 -2.91005 -0.00000 0.00000 -0.00001 -0.00001 -2.91005 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.679972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701321 2.596187 2 9 0 -3.549689 -0.999805 1.766530 3 9 0 -6.991860 -0.956872 -1.398979 4 8 0 -0.814834 0.236496 -1.265647 5 7 0 -2.119194 2.019126 0.700692 6 7 0 1.555774 -1.052685 0.249861 7 7 0 -1.848950 2.725766 -0.421579 8 7 0 -3.658780 3.572138 0.623532 9 7 0 8.633161 0.990293 -1.670479 10 6 0 -1.514149 -0.222362 -0.134589 11 6 0 -0.878714 -1.580850 0.288809 12 6 0 -1.367182 0.817518 1.004025 13 6 0 -2.998762 -0.433018 -0.467693 14 6 0 -0.818940 -2.561842 -0.886579 15 6 0 0.489500 -1.408397 0.897809 16 6 0 -3.943044 -0.806082 0.487340 17 6 0 -3.470913 -0.247494 -1.767021 18 6 0 2.659025 -0.984269 1.074835 19 6 0 -5.286138 -0.988399 0.208162 20 6 0 -4.810071 -0.419802 -2.100278 21 6 0 -3.203790 2.529750 1.300541 22 6 0 2.417582 -1.300382 2.383231 23 6 0 -5.695397 -0.787351 -1.100651 24 6 0 3.954076 -0.573987 0.498435 25 6 0 -2.799291 3.644584 -0.421952 26 6 0 5.152259 -0.726546 1.207358 27 6 0 3.990514 -0.017058 -0.785810 28 6 0 6.357690 -0.323853 0.655596 29 6 0 5.190549 0.387136 -1.349143 30 6 0 6.379756 0.236111 -0.627249 31 6 0 7.625957 0.652922 -1.204320 32 1 0 -1.530205 -1.997643 1.061661 33 1 0 -0.313032 1.081610 1.107517 34 1 0 -1.735197 0.429373 1.952614 35 1 0 -0.160314 -2.178845 -1.666838 36 1 0 -1.815092 -2.714631 -1.308518 37 1 0 -0.436382 -3.527060 -0.546721 38 1 0 -1.012718 1.183303 -1.366098 39 1 0 -2.758106 0.033322 -2.532454 40 1 0 -5.983041 -1.274857 0.985301 41 1 0 -5.163975 -0.273349 -3.113412 42 1 0 -3.613133 2.120628 2.212769 43 1 0 3.102495 -1.307211 3.218095 44 1 0 -2.866929 4.390556 -1.200566 45 1 0 5.152767 -1.174145 2.194919 46 1 0 3.064233 0.097060 -1.336144 47 1 0 7.280693 -0.446764 1.210513 48 1 0 5.210212 0.820007 -2.342840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599894 4.266376 6.292659 0.000000 5 N 5.073727 3.506604 6.083424 2.957298 0.000000 6 N 2.560114 5.326240 8.705740 3.094921 4.810890 7 N 5.960639 4.643297 6.400520 2.824590 1.353463 8 N 7.159222 4.713917 5.975943 4.773210 2.188179 9 N 9.348040 12.813873 15.748221 9.486660 11.058666 10 C 3.851062 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107311 6.372482 2.392313 3.829917 12 C 3.663054 2.940648 6.368665 2.407091 1.449619 13 C 5.014793 2.369920 4.133588 2.419612 2.855131 14 C 3.920874 4.115329 6.398705 2.823899 5.019498 15 C 1.745048 4.151707 7.838996 3.014549 4.311850 16 C 5.234235 1.352251 3.588345 3.734384 3.369532 17 C 6.251299 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247144 9.962936 4.363006 5.656124 19 C 6.542565 2.333216 2.343797 4.864673 4.395148 20 C 7.400012 4.108183 2.353820 4.133915 4.586351 21 C 5.942853 3.576947 5.813210 4.189444 1.340487 22 C 1.715562 6.006579 10.146956 5.111245 5.867914 23 C 7.497677 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622065 11.115768 5.148920 6.606796 25 C 7.097821 5.188729 6.301239 4.032984 2.089253 26 C 4.705641 8.724176 12.422789 6.530652 7.789060 27 C 4.968938 8.020904 11.039555 4.835898 6.609408 28 C 6.079628 9.992359 13.521556 7.446494 8.794837 29 C 6.287201 9.382045 12.256424 6.007853 7.765150 30 C 6.759447 10.288418 13.446892 7.222859 8.784915 31 C 8.190485 11.681289 14.707478 8.451280 10.023151 32 H 2.775281 2.360262 6.080101 3.304466 4.075738 33 H 3.334527 3.904169 7.419210 2.568644 2.075251 34 H 3.346031 2.317230 6.386498 3.352830 2.059631 35 H 4.387967 4.966489 6.945142 2.534408 5.202438 36 H 4.787588 3.924968 5.467800 3.116329 5.151491 37 H 3.827550 4.629344 7.092708 3.850252 5.928581 38 H 5.212923 4.584271 6.350714 0.972466 2.488878 39 H 6.458436 4.491683 4.493319 2.328602 3.847708 40 H 6.948979 2.570443 2.608375 5.836207 5.085336 41 H 8.352830 5.191097 2.597624 4.752809 5.391986 42 H 5.822920 3.152817 5.825077 4.845596 2.128035 43 H 2.452447 6.815651 11.105680 6.150809 6.683403 44 H 8.043878 6.190784 6.756435 4.633739 3.130106 45 H 4.439304 8.714737 12.667094 7.041143 8.081529 46 H 4.898189 7.387398 10.111366 3.882213 5.891600 47 H 6.780266 10.858738 14.518107 8.493278 9.731311 48 H 7.108249 9.845532 12.366840 6.148334 8.026280 6 7 8 9 10 6 N 0.000000 7 N 5.130269 0.000000 8 N 6.979985 2.254792 0.000000 9 N 7.612547 10.697956 12.767938 0.000000 10 C 3.203383 2.980925 4.424073 10.334283 0.000000 11 C 2.491427 4.471347 5.864648 10.046161 1.558375 12 C 3.551070 2.430197 3.603350 10.353246 1.548997 13 C 4.652168 3.361862 4.203293 11.780244 1.536037 14 C 3.034521 5.407027 6.926099 10.127901 2.553815 15 C 1.297424 4.929547 6.487618 8.869557 2.546985 16 C 5.509465 4.205391 4.389551 12.885809 2.574306 17 C 5.475740 3.644346 4.509947 12.167582 2.548410 18 C 1.379284 6.027059 7.802511 6.864834 4.411189 19 C 6.842341 5.099594 4.859972 14.184196 3.864219 20 C 6.815253 4.634746 4.967916 13.523815 3.842657 21 C 6.049068 2.199935 1.323606 12.300825 3.533922 22 C 2.314159 6.502316 7.984997 7.766156 4.791665 23 C 7.380635 5.253408 5.111337 14.449647 4.328432 24 C 2.458210 6.738687 8.669578 5.389341 5.515963 25 C 6.440673 1.321884 1.355362 11.802756 4.085027 26 C 3.736024 7.974260 9.821097 4.831787 6.818799 27 C 2.841320 6.461818 8.566229 4.832345 5.546852 28 C 4.873830 8.820964 10.747532 3.509326 7.912051 29 C 4.223919 7.475567 9.609699 3.509791 6.841024 30 C 5.069627 8.599551 10.652030 2.595179 7.922541 31 C 6.470770 9.730530 11.798650 1.159993 9.244024 32 H 3.327947 4.961067 5.978733 10.940126 2.140769 33 H 2.963650 2.720372 4.198929 9.368029 2.164683 34 H 3.990783 3.305019 3.917092 10.997467 2.197734 35 H 2.808367 5.334544 7.110476 9.347119 2.829926 36 H 4.068580 5.512325 6.830481 11.091595 2.771296 37 H 3.275021 6.411618 7.883651 10.194407 3.500352 38 H 3.769365 1.992635 4.082501 9.652610 1.934927 39 H 5.246928 3.540002 4.826456 11.463846 2.713404 40 H 7.577860 5.922416 5.387618 15.027223 4.725769 41 H 7.554733 5.218241 5.569392 13.929817 4.711392 42 H 6.374992 3.227743 2.152822 12.896860 3.924974 43 H 3.356716 7.350438 8.732391 7.730779 5.807822 44 H 7.161906 2.101101 2.150388 12.001444 4.923955 45 H 4.091010 8.430860 10.131132 5.633759 7.126028 46 H 2.472402 5.646759 7.817634 5.650009 4.744191 47 H 5.836497 9.801992 11.669113 3.492051 8.899939 48 H 4.856336 7.560088 9.748467 3.492513 7.154016 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838017 4.492072 17 C 3.567040 3.638493 1.394848 3.628271 4.912626 18 C 3.672784 4.411552 5.890146 4.293265 2.217670 19 C 4.447796 4.387819 2.448942 4.861074 5.831810 20 C 4.744611 4.798035 2.438513 4.689406 6.168573 21 C 4.829763 2.528396 3.456398 6.032853 5.414018 22 C 3.915461 4.551061 6.181980 4.770536 2.436318 23 C 5.075498 5.073334 2.792495 5.193696 6.529357 24 C 4.941010 5.523378 7.021057 5.352711 3.585949 25 C 5.612394 3.475148 4.082735 6.531263 6.171754 26 C 6.160049 6.702880 8.326530 6.588483 4.722506 27 C 5.225862 5.710074 7.008867 5.442145 4.126440 28 C 7.353919 7.816507 9.424272 7.674042 5.972484 29 C 6.587246 6.980435 8.277344 6.710022 5.511134 30 C 7.538295 7.938145 9.403712 7.727679 6.302803 31 C 8.919002 9.261773 10.705445 9.041679 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842353 1.091645 3.462447 4.184149 2.624532 34 H 2.746417 1.088995 2.863250 4.224678 3.072342 35 H 2.167545 4.191448 3.541560 1.090542 2.755588 36 H 2.171109 4.245534 2.704407 1.092563 3.447502 37 H 2.163678 4.706014 4.018101 1.092474 2.726290 38 H 3.224471 2.424238 2.713669 3.780688 3.754843 39 H 3.754622 3.880247 2.130405 3.633751 4.938847 40 H 5.160706 5.067992 3.424296 5.641649 6.474510 41 H 5.625666 5.706042 3.422494 5.392153 7.024244 42 H 4.987946 2.864166 3.752790 6.272081 5.569087 43 H 4.950316 5.421678 7.181545 5.813786 3.495956 44 H 6.467528 4.458257 4.880712 7.254563 7.021157 45 H 6.338567 6.920599 8.607334 6.861678 4.845970 46 H 4.582868 5.062894 6.147772 4.727674 3.726419 47 H 8.289247 8.742242 10.415554 8.629914 6.866063 48 H 7.054411 7.379948 8.513138 7.064579 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796700 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512202 4.146610 6.838996 4.231647 4.779703 22 C 6.655547 7.280628 1.367524 8.010965 8.550803 23 C 2.364912 2.384077 8.635270 1.385967 1.384972 24 C 7.900538 7.769772 1.475712 9.254056 9.142612 25 C 4.684380 4.172357 7.311626 5.295847 4.835209 26 C 9.124105 9.134305 2.510020 10.489380 10.501551 27 C 8.073712 7.529195 2.484021 9.380180 8.907319 28 C 10.313388 10.123060 3.780481 11.671356 11.503171 29 C 9.392495 8.694729 3.763646 10.680743 10.061200 30 C 10.434974 9.928174 4.269691 11.759695 11.305409 31 C 11.782707 11.147552 5.704854 13.092411 12.514322 32 H 2.751628 3.851079 4.310075 3.981717 4.821302 33 H 4.138235 4.472326 3.619674 5.461279 5.724295 34 H 2.923690 4.160114 4.698730 4.202663 5.157701 35 H 4.564429 3.834087 4.110043 5.586310 4.990225 36 H 3.375774 3.006449 5.356514 4.162734 3.855259 37 H 4.557377 4.631746 4.321663 5.525829 5.585494 38 H 3.997461 2.872393 4.913065 5.045464 4.186748 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413440 4.633245 7.090504 4.059981 5.146729 43 H 7.572832 8.317697 2.212357 8.917988 9.575035 44 H 5.568850 4.711387 8.037559 6.063848 5.265437 45 H 9.262023 9.535382 2.740327 10.627909 10.875472 46 H 7.296759 6.558392 2.673253 8.561063 7.928159 47 H 11.252749 11.158067 4.654797 12.618373 12.535894 48 H 9.717828 8.765447 4.630818 10.952229 10.099606 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793432 8.844268 0.000000 24 C 7.842934 2.537897 9.783401 0.000000 25 C 2.091282 7.716056 5.337614 8.015699 0.000000 26 C 8.968596 3.031571 11.090638 1.400532 9.218925 27 C 7.911834 3.763490 9.721593 1.400280 7.722789 28 C 9.999045 4.411664 12.189182 2.421699 10.037924 29 C 9.059611 4.946481 10.951940 2.422017 8.678029 30 C 10.040992 5.207938 12.127692 2.794163 9.793608 31 C 11.272987 6.619145 13.399388 4.229348 10.874187 32 H 4.832726 4.221107 4.846568 5.693976 5.970462 33 H 3.238959 3.841560 6.110555 4.617379 3.884534 34 H 2.644532 4.519187 5.146458 5.957281 4.136236 35 H 6.343418 4.880605 5.735327 4.918554 6.513545 36 H 6.019901 5.791773 4.337555 6.413325 6.495712 37 H 6.910562 4.657019 5.955677 5.393433 7.551913 38 H 3.704684 5.656246 5.087379 5.588702 3.184520 39 H 4.595937 7.261575 3.369160 7.389757 4.182957 40 H 4.722144 8.516181 2.161388 9.973693 6.026403 41 H 5.584144 9.420609 2.144251 9.811966 5.309038 42 H 1.080325 6.935553 4.875543 8.213559 3.150641 43 H 7.626829 1.079885 9.814517 2.942679 8.520640 44 H 3.135540 8.553153 5.900927 8.605777 1.080410 45 H 9.184269 2.744564 11.344297 2.162200 9.659368 46 H 7.222064 4.025512 8.807313 2.146580 6.913869 47 H 10.899180 5.074818 13.184703 3.404353 11.000462 48 H 9.326998 5.884776 11.093194 3.404988 8.707479 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149326 8.073745 7.527794 8.391040 33 H 5.757499 4.828278 6.832136 6.066866 6.965464 34 H 7.023432 6.362549 8.230700 7.672635 8.517365 35 H 6.212375 4.762237 7.163733 5.942804 7.048778 36 H 7.669817 6.423020 8.738875 7.661698 8.736506 37 H 6.492502 5.654617 7.606939 6.901244 7.786378 38 H 6.948175 5.177831 7.789844 6.254173 7.489442 39 H 8.782794 6.971168 9.663797 8.044037 9.336566 40 H 11.151003 10.207385 12.381711 11.535206 12.558746 41 H 11.193709 9.449237 12.122571 10.524497 11.819403 42 H 9.270887 8.448469 10.383525 9.653860 10.558169 43 H 2.929465 4.299341 4.257897 5.300042 5.282892 44 H 9.812757 8.162328 10.524475 8.998466 10.153289 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279849 3.311406 0.000000 34 H 9.881670 2.593496 1.778245 0.000000 35 H 8.298122 3.058454 4.283799 4.731119 0.000000 36 H 10.024204 2.492585 4.743928 4.530576 1.775881 37 H 9.105273 2.474360 4.898118 4.856640 1.774419 38 H 8.656452 4.034876 2.572678 3.479114 3.481533 39 H 10.486974 4.306996 4.508513 4.617254 3.520156 40 H 13.918175 4.511762 6.141407 4.678063 6.461826 41 H 12.964758 5.797301 6.571438 6.157512 5.546180 42 H 11.838403 4.756447 3.632053 2.540604 6.742312 43 H 6.622808 5.156435 4.671919 5.293433 5.938707 44 H 11.138696 6.907502 4.774804 5.187902 7.120407 45 H 4.583630 6.828216 6.012140 7.076300 6.644653 46 H 4.597356 5.589822 4.283308 5.827596 3.960656 47 H 2.675805 8.947587 7.746689 9.088707 8.163812 48 H 2.675812 8.059963 6.517639 8.175709 6.188104 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815710 0.000000 39 H 3.152545 4.691467 2.393580 0.000000 40 H 4.970549 6.179396 6.022935 4.948347 0.000000 41 H 4.520234 6.286865 4.733695 2.493945 4.298062 42 H 6.245970 7.042933 4.522060 5.254052 4.318850 43 H 6.830353 5.623631 6.644732 8.319405 9.355928 44 H 7.183432 8.308051 3.708365 4.557549 6.825326 45 H 7.949731 6.655178 7.500107 9.294512 11.201765 46 H 5.631534 5.100171 4.219283 5.944313 9.440574 47 H 9.706804 8.492900 8.836102 10.724634 13.291468 48 H 7.932111 7.348950 6.309585 8.009303 11.863975 41 42 43 44 45 41 H 0.000000 42 H 6.041890 0.000000 43 H 10.463813 7.606604 0.000000 44 H 5.539621 4.166563 9.360723 0.000000 45 H 11.637223 9.364659 2.295258 10.334927 0.000000 46 H 8.426107 7.827951 4.765977 7.323330 4.294920 47 H 13.175589 11.237058 4.714668 11.497269 2.454833 48 H 10.460065 10.014820 6.315974 8.904707 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287219442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866050695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2215 2150. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000603 -0.000003425 -0.000002219 2 9 0.000000389 -0.000002317 -0.000000417 3 9 -0.000000323 0.000002027 0.000000462 4 8 -0.000000293 0.000001686 0.000000580 5 7 0.000000396 -0.000000889 0.000003218 6 7 -0.000000023 -0.000000541 -0.000001733 7 7 0.000000052 0.000000559 0.000004541 8 7 0.000000080 -0.000000546 0.000005570 9 7 -0.000000197 0.000001997 -0.000000690 10 6 -0.000000071 0.000000233 0.000000157 11 6 0.000000006 -0.000000390 -0.000001670 12 6 0.000000106 -0.000001172 0.000001544 13 6 -0.000000185 0.000000571 0.000000333 14 6 -0.000000263 0.000001167 -0.000003048 15 6 0.000000213 -0.000001267 -0.000001983 16 6 0.000000109 -0.000000521 -0.000000282 17 6 -0.000000300 0.000002345 0.000000743 18 6 0.000000163 -0.000001547 -0.000001800 19 6 0.000000200 -0.000000207 0.000000178 20 6 -0.000000462 0.000002939 0.000000599 21 6 0.000000479 -0.000001985 0.000004047 22 6 0.000000469 -0.000003174 -0.000002064 23 6 -0.000000426 0.000001543 0.000000392 24 6 0.000000091 -0.000000751 -0.000001556 25 6 -0.000000033 0.000000708 0.000005480 26 6 0.000000363 -0.000001816 -0.000001940 27 6 -0.000000169 0.000000917 -0.000000866 28 6 0.000000273 -0.000000988 -0.000001906 29 6 -0.000000168 0.000001626 -0.000000564 30 6 -0.000000013 0.000000627 -0.000001069 31 6 -0.000000658 0.000001200 -0.000000515 32 1 0.000000240 -0.000001375 -0.000002208 33 1 0.000000239 -0.000001533 0.000001603 34 1 0.000000531 -0.000002556 0.000001052 35 1 -0.000000438 0.000002157 -0.000002715 36 1 -0.000000357 0.000001747 -0.000003039 37 1 -0.000000226 0.000000692 -0.000004406 38 1 -0.000000245 0.000001738 0.000001892 39 1 -0.000000573 0.000003428 0.000000796 40 1 0.000000175 -0.000001188 -0.000000209 41 1 -0.000000747 0.000004247 0.000000923 42 1 0.000000543 -0.000002899 0.000003735 43 1 0.000000701 -0.000004333 -0.000002308 44 1 -0.000000097 0.000001656 0.000006584 45 1 0.000000463 -0.000003067 -0.000002636 46 1 -0.000000313 0.000001634 -0.000000447 47 1 0.000000218 -0.000001833 -0.000002162 48 1 -0.000000523 0.000002879 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006584 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000098 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 100 138 139 174 DE= 9.55D-12 DEPred=-1.68D-11 R=-5.68D-01 Trust test=-5.68D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00246 0.00301 0.00423 0.00464 0.00612 Eigenvalues --- 0.00848 0.01058 0.01203 0.01548 0.01612 Eigenvalues --- 0.01786 0.01874 0.01997 0.02102 0.02118 Eigenvalues --- 0.02151 0.02165 0.02194 0.02202 0.02214 Eigenvalues --- 0.02227 0.02244 0.02259 0.02265 0.02278 Eigenvalues --- 0.02286 0.02308 0.02326 0.02441 0.02484 Eigenvalues --- 0.02530 0.02715 0.03665 0.03977 0.04688 Eigenvalues --- 0.04982 0.05262 0.05547 0.05611 0.05659 Eigenvalues --- 0.05835 0.06054 0.06773 0.06977 0.07081 Eigenvalues --- 0.08132 0.08450 0.08627 0.09360 0.12456 Eigenvalues --- 0.14551 0.15351 0.15772 0.15946 0.15957 Eigenvalues --- 0.15995 0.16000 0.16008 0.16013 0.16018 Eigenvalues --- 0.16048 0.16104 0.16282 0.16528 0.17345 Eigenvalues --- 0.18681 0.19376 0.21730 0.22088 0.22165 Eigenvalues --- 0.22922 0.23026 0.23243 0.23978 0.24188 Eigenvalues --- 0.24577 0.24833 0.24966 0.25038 0.25318 Eigenvalues --- 0.25873 0.26256 0.26675 0.27456 0.27888 Eigenvalues --- 0.29125 0.29763 0.30258 0.31894 0.32336 Eigenvalues --- 0.32886 0.33830 0.34510 0.34557 0.34607 Eigenvalues --- 0.34655 0.34940 0.35093 0.35215 0.35466 Eigenvalues --- 0.35499 0.35548 0.35620 0.35650 0.35723 Eigenvalues --- 0.35778 0.36044 0.36080 0.36314 0.37445 Eigenvalues --- 0.39576 0.40706 0.42184 0.42615 0.43134 Eigenvalues --- 0.43635 0.44059 0.45806 0.46190 0.46703 Eigenvalues --- 0.46893 0.47215 0.47631 0.47768 0.48040 Eigenvalues --- 0.49022 0.50295 0.50392 0.52185 0.52499 Eigenvalues --- 0.53543 0.54929 0.56259 0.61044 0.62503 Eigenvalues --- 0.65983 0.80501 1.31308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.13261260D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30698 0.69302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10707 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.667140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701304 2.596195 2 9 0 -3.549692 -0.999832 1.766523 3 9 0 -6.991856 -0.956868 -1.398993 4 8 0 -0.814831 0.236499 -1.265635 5 7 0 -2.119199 2.019124 0.700699 6 7 0 1.555775 -1.052688 0.249863 7 7 0 -1.848937 2.725772 -0.421562 8 7 0 -3.658786 3.572135 0.623524 9 7 0 8.633158 0.990283 -1.670496 10 6 0 -1.514150 -0.222363 -0.134581 11 6 0 -0.878713 -1.580851 0.288815 12 6 0 -1.367192 0.817514 1.004036 13 6 0 -2.998761 -0.433021 -0.467693 14 6 0 -0.818940 -2.561843 -0.886572 15 6 0 0.489501 -1.408395 0.897815 16 6 0 -3.943045 -0.806096 0.487334 17 6 0 -3.470910 -0.247482 -1.767020 18 6 0 2.659026 -0.984265 1.074836 19 6 0 -5.286138 -0.988412 0.208151 20 6 0 -4.810066 -0.419788 -2.100281 21 6 0 -3.203806 2.529742 1.300534 22 6 0 2.417583 -1.300367 2.383235 23 6 0 -5.695394 -0.787350 -1.100661 24 6 0 3.954077 -0.573987 0.498433 25 6 0 -2.799279 3.644590 -0.421945 26 6 0 5.152260 -0.726537 1.207357 27 6 0 3.990514 -0.017069 -0.785818 28 6 0 6.357690 -0.323847 0.655591 29 6 0 5.190548 0.387122 -1.349154 30 6 0 6.379756 0.236106 -0.627258 31 6 0 7.625955 0.652914 -1.204333 32 1 0 -1.530203 -1.997644 1.061668 33 1 0 -0.313042 1.081606 1.107538 34 1 0 -1.735214 0.429366 1.952620 35 1 0 -0.160314 -2.178844 -1.666832 36 1 0 -1.815092 -2.714632 -1.308510 37 1 0 -0.436381 -3.527060 -0.546715 38 1 0 -1.012708 1.183307 -1.366082 39 1 0 -2.758101 0.033343 -2.532448 40 1 0 -5.983042 -1.274880 0.985285 41 1 0 -5.163968 -0.273323 -3.113414 42 1 0 -3.613164 2.120613 2.212752 43 1 0 3.102497 -1.307188 3.218100 44 1 0 -2.866904 4.390566 -1.200554 45 1 0 5.152769 -1.174127 2.194922 46 1 0 3.064233 0.097042 -1.336152 47 1 0 7.280694 -0.446752 1.210509 48 1 0 5.210211 0.819984 -2.342855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755359 4.676626 0.000000 4 O 4.599884 4.266376 6.292659 0.000000 5 N 5.073717 3.506620 6.083422 2.957296 0.000000 6 N 2.560114 5.326241 8.705740 3.094917 4.810896 7 N 5.960622 4.643319 6.400534 2.824591 1.353463 8 N 7.159216 4.713940 5.975935 4.773203 2.188179 9 N 9.348040 12.813879 15.748212 9.486654 11.058674 10 C 3.851057 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107303 6.372486 2.392312 3.829918 12 C 3.663045 2.940654 6.368661 2.407092 1.449619 13 C 5.014793 2.369920 4.133588 2.419612 2.855132 14 C 3.920880 4.115313 6.398705 2.823902 5.019498 15 C 1.745048 4.151706 7.839000 3.014544 4.311851 16 C 5.234237 1.352251 3.588345 3.734385 3.369540 17 C 6.251300 3.613608 3.610504 2.745975 3.613068 18 C 2.534346 6.247148 9.962937 4.362998 5.656126 19 C 6.542570 2.333216 2.343797 4.864673 4.395154 20 C 7.400017 4.108183 2.353820 4.133915 4.586343 21 C 5.942850 3.576965 5.813194 4.189438 1.340487 22 C 1.715562 6.006583 10.146960 5.111234 5.867908 23 C 7.497682 3.587469 1.341101 4.989528 4.889822 24 C 3.981617 7.622070 11.115767 5.148913 6.606801 25 C 7.097807 5.188754 6.301249 4.032980 2.089253 26 C 4.705642 8.724181 12.422789 6.530643 7.789062 27 C 4.968938 8.020909 11.039550 4.835893 6.609419 28 C 6.079628 9.992365 13.521554 7.446486 8.794840 29 C 6.287201 9.382051 12.256418 6.007848 7.765162 30 C 6.759447 10.288424 13.446887 7.222852 8.784922 31 C 8.190485 11.681295 14.707471 8.451273 10.023159 32 H 2.775283 2.360251 6.080109 3.304466 4.075738 33 H 3.334507 3.904171 7.419208 2.568647 2.075250 34 H 3.346031 2.317233 6.386489 3.352831 2.059631 35 H 4.387970 4.966476 6.945138 2.534410 5.202439 36 H 4.787592 3.924947 5.467798 3.116334 5.151490 37 H 3.827560 4.629326 7.092710 3.850253 5.928582 38 H 5.212907 4.584277 6.350720 0.972466 2.488874 39 H 6.458436 4.491683 4.493319 2.328602 3.847695 40 H 6.948984 2.570443 2.608375 5.836208 5.085345 41 H 8.352835 5.191097 2.597624 4.752810 5.391974 42 H 5.822926 3.152829 5.825046 4.845589 2.128035 43 H 2.452447 6.815656 11.105685 6.150797 6.683395 44 H 8.043861 6.190811 6.756453 4.633737 3.130106 45 H 4.439305 8.714742 12.667097 7.041134 8.081527 46 H 4.898188 7.387403 10.111360 3.882210 5.891615 47 H 6.780266 10.858743 14.518106 8.493270 9.731312 48 H 7.108248 9.845538 12.366831 6.148331 8.026295 6 7 8 9 10 6 N 0.000000 7 N 5.130266 0.000000 8 N 6.979990 2.254793 0.000000 9 N 7.612547 10.697947 12.767943 0.000000 10 C 3.203385 2.980929 4.424071 10.334283 0.000000 11 C 2.491426 4.471350 5.864648 10.046160 1.558375 12 C 3.551080 2.430197 3.603350 10.353259 1.548997 13 C 4.652169 3.361874 4.203291 11.780241 1.536037 14 C 3.034518 5.407032 6.926095 10.127897 2.553815 15 C 1.297424 4.929542 6.487619 8.869556 2.546984 16 C 5.509466 4.205409 4.389562 12.885810 2.574306 17 C 5.475740 3.644350 4.509930 12.167573 2.548410 18 C 1.379284 6.027048 7.802513 6.864834 4.411188 19 C 6.842342 5.099613 4.859979 14.184194 3.864219 20 C 6.815253 4.634753 4.967897 13.523805 3.842658 21 C 6.049077 2.199935 1.323606 12.300841 3.533918 22 C 2.314159 6.502297 7.984993 7.766156 4.791661 23 C 7.380635 5.253421 5.111330 14.449640 4.328432 24 C 2.458210 6.738677 8.669582 5.389341 5.515963 25 C 6.440671 1.321884 1.355362 11.802747 4.085029 26 C 3.736024 7.974244 9.821099 4.831787 6.818798 27 C 2.841320 6.461814 8.566237 4.832345 5.546853 28 C 4.873830 8.820950 10.747535 3.509327 7.912050 29 C 4.223918 7.475564 9.609707 3.509790 6.841026 30 C 5.069627 8.599542 10.652036 2.595179 7.922542 31 C 6.470769 9.730521 11.798656 1.159993 9.244025 32 H 3.327947 4.961070 5.978735 10.940125 2.140769 33 H 2.963662 2.720368 4.198930 9.368047 2.164684 34 H 3.990799 3.305019 3.917093 10.997489 2.197733 35 H 2.808364 5.334548 7.110471 9.347114 2.829926 36 H 4.068578 5.512333 6.830476 11.091589 2.771296 37 H 3.275017 6.411621 7.883649 10.194401 3.500352 38 H 3.769358 1.992635 4.082494 9.652599 1.934928 39 H 5.246927 3.539999 4.826431 11.463834 2.713405 40 H 7.577861 5.922437 5.387633 15.027224 4.725769 41 H 7.554733 5.218244 5.569365 13.929803 4.711392 42 H 6.375006 3.227743 2.152822 12.896886 3.924968 43 H 3.356717 7.350414 8.732386 7.730780 5.807817 44 H 7.161900 2.101101 2.150388 12.001425 4.923958 45 H 4.091010 8.430841 10.131130 5.633759 7.126026 46 H 2.472401 5.646762 7.817645 5.650009 4.744194 47 H 5.836497 9.801975 11.669114 3.492052 8.899938 48 H 4.856335 7.560090 9.748479 3.492512 7.154019 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910887 3.075543 0.000000 15 C 1.507525 2.900563 3.870909 2.495294 0.000000 16 C 3.166983 3.088383 1.393891 3.838007 4.492073 17 C 3.567045 3.638488 1.394848 3.628278 4.912628 18 C 3.672784 4.411558 5.890146 4.293264 2.217670 19 C 4.447795 4.387818 2.448942 4.861066 5.831812 20 C 4.744617 4.798030 2.438513 4.689412 6.168576 21 C 4.829762 2.528396 3.456390 6.032848 5.414021 22 C 3.915461 4.551058 6.181979 4.770539 2.436318 23 C 5.075501 5.073330 2.792495 5.193695 6.529359 24 C 4.941009 5.523387 7.021056 5.352709 3.585949 25 C 5.612395 3.475148 4.082743 6.531265 6.171750 26 C 6.160049 6.702886 8.326530 6.588483 4.722507 27 C 5.225861 5.710089 7.008865 5.442139 4.126439 28 C 7.353919 7.816516 9.424270 7.674041 5.972484 29 C 6.587245 6.980451 8.277342 6.710016 5.511133 30 C 7.538295 7.938158 9.403710 7.727676 6.302803 31 C 8.919001 9.261786 10.705442 9.041675 7.719909 32 H 1.093369 2.820463 2.635081 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184152 2.624531 34 H 2.746418 1.088995 2.863246 4.224678 3.072351 35 H 2.167545 4.191450 3.541556 1.090542 2.755588 36 H 2.171109 4.245532 2.704404 1.092563 3.447502 37 H 2.163678 4.706014 4.018099 1.092474 2.726291 38 H 3.224470 2.424237 2.713674 3.780691 3.754834 39 H 3.754630 3.880242 2.130405 3.633764 4.938849 40 H 5.160704 5.067992 3.424296 5.641638 6.474511 41 H 5.625674 5.706035 3.422494 5.392163 7.024248 42 H 4.987944 2.864167 3.752775 6.272072 5.569095 43 H 4.950316 5.421674 7.181545 5.813790 3.495957 44 H 6.467530 4.458257 4.880723 7.254566 7.021151 45 H 6.338568 6.920602 8.607334 6.861681 4.845971 46 H 4.582866 5.062912 6.147771 4.727665 3.726418 47 H 8.289247 8.742249 10.415553 8.629914 6.866064 48 H 7.054409 7.379967 8.513136 7.064571 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796698 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146589 6.839005 4.231645 4.779680 22 C 6.655549 7.280627 1.367524 8.010969 8.550804 23 C 2.364912 2.384077 8.635271 1.385968 1.384972 24 C 7.900540 7.769769 1.475712 9.254058 9.142609 25 C 4.684398 4.172353 7.311617 5.295866 4.835208 26 C 9.124107 9.134302 2.510020 10.489382 10.501548 27 C 8.073713 7.529189 2.484021 9.380179 8.907312 28 C 10.313390 10.123055 3.780481 11.671358 11.503166 29 C 9.392496 8.694722 3.763646 10.680742 10.061192 30 C 10.434975 9.928168 4.269691 11.759695 11.305402 31 C 11.782708 11.147544 5.704853 13.092410 12.514313 32 H 2.751627 3.851089 4.310075 3.981719 4.821313 33 H 4.138235 4.472325 3.619679 5.461278 5.724292 34 H 2.923687 4.160106 4.698745 4.202657 5.157692 35 H 4.564419 3.834089 4.110041 5.586301 4.990226 36 H 3.375760 3.006459 5.356514 4.162722 3.855267 37 H 4.557368 4.631754 4.321664 5.525821 5.585503 38 H 3.997468 2.872397 4.913052 5.045471 4.186752 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413431 4.633216 7.090521 4.059964 5.146695 43 H 7.572835 8.317696 2.212357 8.917993 9.575036 44 H 5.568872 4.711390 8.037544 6.063873 5.265443 45 H 9.262026 9.535380 2.740327 10.627912 10.875471 46 H 7.296759 6.558386 2.673253 8.561061 7.928152 47 H 11.252751 11.158063 4.654798 12.618375 12.535890 48 H 9.717828 8.765439 4.630818 10.952226 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887815 0.000000 23 C 4.793417 8.844271 0.000000 24 C 7.842945 2.537897 9.783400 0.000000 25 C 2.091282 7.716041 5.337623 8.015691 0.000000 26 C 8.968605 3.031571 11.090638 1.400532 9.218913 27 C 7.911849 3.763490 9.721589 1.400280 7.722787 28 C 9.999057 4.411665 12.189180 2.421699 10.037911 29 C 9.059627 4.946481 10.951935 2.422017 8.678027 30 C 10.041006 5.207939 12.127688 2.794163 9.793600 31 C 11.273002 6.619145 13.399383 4.229348 10.874179 32 H 4.832725 4.221108 4.846576 5.693976 5.970466 33 H 3.238961 3.841550 6.110553 4.617391 3.884531 34 H 2.644533 4.519196 5.146450 5.957299 4.136237 35 H 6.343413 4.880607 5.735322 4.918552 6.513545 36 H 6.019892 5.791776 4.337553 6.413323 6.495716 37 H 6.910559 4.657025 5.955678 5.393431 7.551915 38 H 3.704678 5.656228 5.087385 5.588689 3.184516 39 H 4.595912 7.261572 3.369160 7.389751 4.182944 40 H 4.722148 8.516186 2.161388 9.973696 6.026427 41 H 5.584115 9.420610 2.144251 9.811961 5.309030 42 H 1.080325 6.935566 4.875514 8.213580 3.150641 43 H 7.626831 1.079885 9.814521 2.942679 8.520621 44 H 3.135540 8.553132 5.900945 8.605761 1.080410 45 H 9.184276 2.744565 11.344298 2.162200 9.659353 46 H 7.222081 4.025512 8.807308 2.146580 6.913873 47 H 10.899191 5.074819 13.184702 3.404353 11.000447 48 H 9.327017 5.884776 11.093187 3.404988 8.707481 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149325 8.073745 7.527793 8.391040 33 H 5.757505 4.828300 6.832146 6.066889 6.965481 34 H 7.023449 6.362572 8.230718 7.672658 8.517386 35 H 6.212375 4.762230 7.163731 5.942796 7.048773 36 H 7.669817 6.423014 8.738874 7.661692 8.736503 37 H 6.492504 5.654610 7.606939 6.901236 7.786374 38 H 6.948160 5.177822 7.789830 6.254165 7.489430 39 H 8.782789 6.971160 9.663790 8.044027 9.336557 40 H 11.151007 10.207386 12.381714 11.535206 12.558748 41 H 11.193705 9.449228 12.122564 10.524486 11.819393 42 H 9.270908 8.448492 10.383548 9.653886 10.558194 43 H 2.929466 4.299341 4.257898 5.300042 5.282893 44 H 9.812735 8.162318 10.524453 8.998454 10.153272 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279867 3.311399 0.000000 34 H 9.881691 2.593493 1.778245 0.000000 35 H 8.298117 3.058454 4.283806 4.731121 0.000000 36 H 10.024200 2.492584 4.743929 4.530572 1.775881 37 H 9.105268 2.474360 4.898119 4.856641 1.774419 38 H 8.656441 4.034876 2.572678 3.479113 3.481535 39 H 10.486963 4.307007 4.508511 4.617247 3.520165 40 H 13.918176 4.511762 6.141407 4.678059 6.461814 41 H 12.964746 5.797313 6.571435 6.157502 5.546185 42 H 11.838429 4.756444 3.632057 2.540606 6.742305 43 H 6.622808 5.156436 4.671906 5.293440 5.938710 44 H 11.138678 6.907507 4.774801 5.187903 7.120407 45 H 4.583630 6.828218 6.012139 7.076314 6.644656 46 H 4.597356 5.589820 4.283336 5.827620 3.960645 47 H 2.675805 8.947588 7.746696 9.088724 8.163812 48 H 2.675811 8.059962 6.517667 8.175734 6.188094 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980084 4.815712 0.000000 39 H 3.152564 4.691481 2.393580 0.000000 40 H 4.970533 6.179385 6.022942 4.948347 0.000000 41 H 4.520248 6.286878 4.733699 2.493945 4.298062 42 H 6.245955 7.042927 4.522053 5.254022 4.318840 43 H 6.830357 5.623639 6.644712 8.319401 9.355935 44 H 7.183440 8.308054 3.708362 4.557540 6.825357 45 H 7.949734 6.655183 7.500090 9.294508 11.201770 46 H 5.631526 5.100159 4.219278 5.944304 9.440573 47 H 9.706804 8.492901 8.836086 10.724627 13.291472 48 H 7.932103 7.348939 6.309580 8.009291 11.863974 41 42 43 44 45 41 H 0.000000 42 H 6.041851 0.000000 43 H 10.463813 7.606618 0.000000 44 H 5.539621 4.166563 9.360697 0.000000 45 H 11.637222 9.364679 2.295259 10.334903 0.000000 46 H 8.426097 7.827974 4.765977 7.323327 4.294920 47 H 13.175583 11.237081 4.714668 11.497244 2.454834 48 H 10.460051 10.014846 6.315975 8.904700 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287349212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866180451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1435 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003573 -0.000002259 2 9 0.000000414 -0.000002219 -0.000000356 3 9 -0.000000270 0.000002002 0.000000491 4 8 -0.000000260 0.000001683 0.000000597 5 7 0.000000385 -0.000000875 0.000003278 6 7 0.000000057 -0.000000316 -0.000001683 7 7 -0.000000153 0.000000470 0.000003968 8 7 0.000000360 -0.000000645 0.000005748 9 7 -0.000000320 0.000001951 -0.000000528 10 6 0.000000008 0.000000263 0.000000109 11 6 0.000000003 -0.000000368 -0.000001727 12 6 0.000000225 -0.000001399 0.000001552 13 6 -0.000000047 0.000000689 0.000000353 14 6 -0.000000249 0.000001171 -0.000003045 15 6 0.000000170 -0.000001227 -0.000001877 16 6 -0.000000044 -0.000000555 -0.000000051 17 6 -0.000000427 0.000002306 0.000000499 18 6 0.000000224 -0.000001557 -0.000001816 19 6 0.000000079 -0.000000119 0.000000068 20 6 -0.000000495 0.000002833 0.000000671 21 6 0.000000257 -0.000001539 0.000004268 22 6 0.000000486 -0.000003236 -0.000002168 23 6 -0.000000336 0.000001574 0.000000340 24 6 0.000000104 -0.000000767 -0.000001534 25 6 -0.000000077 0.000000537 0.000005518 26 6 0.000000222 -0.000001852 -0.000002009 27 6 -0.000000172 0.000000900 -0.000000749 28 6 0.000000210 -0.000001112 -0.000001720 29 6 -0.000000379 0.000001681 -0.000000640 30 6 -0.000000185 0.000000607 -0.000000987 31 6 -0.000000181 0.000001349 -0.000000862 32 1 0.000000186 -0.000001401 -0.000002158 33 1 0.000000312 -0.000001510 0.000001586 34 1 0.000000501 -0.000002556 0.000001104 35 1 -0.000000434 0.000002164 -0.000002721 36 1 -0.000000363 0.000001739 -0.000003044 37 1 -0.000000219 0.000000702 -0.000004415 38 1 -0.000000317 0.000001756 0.000001911 39 1 -0.000000556 0.000003364 0.000000783 40 1 0.000000185 -0.000001123 -0.000000196 41 1 -0.000000693 0.000004171 0.000000940 42 1 0.000000668 -0.000002831 0.000003777 43 1 0.000000699 -0.000004377 -0.000002314 44 1 -0.000000154 0.000001587 0.000006551 45 1 0.000000488 -0.000003092 -0.000002659 46 1 -0.000000302 0.000001669 -0.000000453 47 1 0.000000282 -0.000001859 -0.000002159 48 1 -0.000000503 0.000002943 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000116 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 100 138 139 175 DE= -4.14D-11 DEPred=-3.67D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00303 0.00434 0.00476 0.00551 0.00665 Eigenvalues --- 0.00958 0.01070 0.01201 0.01550 0.01691 Eigenvalues --- 0.01824 0.01874 0.01998 0.02104 0.02118 Eigenvalues --- 0.02151 0.02165 0.02193 0.02202 0.02214 Eigenvalues --- 0.02227 0.02246 0.02258 0.02271 0.02284 Eigenvalues --- 0.02289 0.02311 0.02336 0.02437 0.02466 Eigenvalues --- 0.02544 0.02730 0.03600 0.03989 0.04679 Eigenvalues --- 0.04977 0.05290 0.05550 0.05612 0.05664 Eigenvalues --- 0.05831 0.06095 0.06780 0.06968 0.07129 Eigenvalues --- 0.08179 0.08470 0.08608 0.09360 0.12496 Eigenvalues --- 0.14565 0.15336 0.15769 0.15953 0.15959 Eigenvalues --- 0.15997 0.16000 0.16008 0.16014 0.16018 Eigenvalues --- 0.16048 0.16106 0.16289 0.16543 0.17356 Eigenvalues --- 0.18596 0.19572 0.21835 0.22093 0.22328 Eigenvalues --- 0.22923 0.23133 0.23255 0.24002 0.24253 Eigenvalues --- 0.24606 0.24837 0.25009 0.25086 0.25333 Eigenvalues --- 0.25893 0.26282 0.26708 0.27501 0.27898 Eigenvalues --- 0.29097 0.29753 0.30243 0.31891 0.32374 Eigenvalues --- 0.32871 0.33810 0.34510 0.34556 0.34605 Eigenvalues --- 0.34660 0.34924 0.35094 0.35217 0.35450 Eigenvalues --- 0.35495 0.35547 0.35622 0.35651 0.35723 Eigenvalues --- 0.35778 0.36035 0.36076 0.36315 0.37407 Eigenvalues --- 0.39588 0.40758 0.42179 0.42615 0.43153 Eigenvalues --- 0.43656 0.44047 0.45817 0.46199 0.46685 Eigenvalues --- 0.46880 0.47232 0.47631 0.47770 0.48054 Eigenvalues --- 0.48952 0.50280 0.50425 0.52241 0.52466 Eigenvalues --- 0.53574 0.54931 0.56258 0.61118 0.62579 Eigenvalues --- 0.65945 0.82840 1.31940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.50096755D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.02700210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00001 0.00001 1.92110 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000052 0.000004 NO Predicted change in Energy=-8.876584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763174 -1.701362 2.596173 2 9 0 -3.549680 -0.999743 1.766548 3 9 0 -6.991872 -0.956866 -1.398939 4 8 0 -0.814840 0.236474 -1.265674 5 7 0 -2.119167 2.019128 0.700668 6 7 0 1.555768 -1.052690 0.249857 7 7 0 -1.848952 2.725749 -0.421620 8 7 0 -3.658752 3.572143 0.623527 9 7 0 8.633153 0.990347 -1.670435 10 6 0 -1.514147 -0.222369 -0.134605 11 6 0 -0.878719 -1.580859 0.288797 12 6 0 -1.367154 0.817520 1.003998 13 6 0 -2.998764 -0.433017 -0.467692 14 6 0 -0.818947 -2.561856 -0.886586 15 6 0 0.489495 -1.408413 0.897800 16 6 0 -3.943043 -0.806048 0.487357 17 6 0 -3.470922 -0.247522 -1.767022 18 6 0 2.659019 -0.984284 1.074832 19 6 0 -5.286140 -0.988363 0.208191 20 6 0 -4.810083 -0.419829 -2.100266 21 6 0 -3.203746 2.529763 1.300540 22 6 0 2.417576 -1.300417 2.383223 23 6 0 -5.695406 -0.787347 -1.100625 24 6 0 3.954069 -0.573988 0.498441 25 6 0 -2.799291 3.644571 -0.421982 26 6 0 5.152255 -0.726583 1.207351 27 6 0 3.990503 -0.017009 -0.785783 28 6 0 6.357685 -0.323876 0.655597 29 6 0 5.190537 0.387200 -1.349107 30 6 0 6.379747 0.236138 -0.627225 31 6 0 7.625948 0.652963 -1.204288 32 1 0 -1.530214 -1.997646 1.061650 33 1 0 -0.312999 1.081606 1.107463 34 1 0 -1.735149 0.429386 1.952598 35 1 0 -0.160318 -2.178864 -1.666846 36 1 0 -1.815098 -2.714644 -1.308527 37 1 0 -0.436393 -3.527074 -0.546724 38 1 0 -1.012731 1.183277 -1.366140 39 1 0 -2.758118 0.033270 -2.532466 40 1 0 -5.983041 -1.274795 0.985342 41 1 0 -5.163991 -0.273400 -3.113402 42 1 0 -3.613063 2.120656 2.212785 43 1 0 3.102489 -1.307253 3.218089 44 1 0 -2.866948 4.390530 -1.200605 45 1 0 5.152765 -1.174221 2.194894 46 1 0 3.064219 0.097136 -1.336107 47 1 0 7.280691 -0.446815 1.210504 48 1 0 5.210197 0.820109 -2.342788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755337 4.676626 0.000000 4 O 4.599914 4.266375 6.292658 0.000000 5 N 5.073744 3.506572 6.083432 2.957301 0.000000 6 N 2.560114 5.326233 8.705737 3.094925 4.810867 7 N 5.960671 4.643259 6.400502 2.824590 1.353463 8 N 7.159233 4.713866 5.975950 4.773217 2.188179 9 N 9.348038 12.813850 15.748230 9.486661 11.058612 10 C 3.851073 2.891728 5.669524 1.406729 2.467395 11 C 2.834487 3.107326 6.372476 2.392313 3.829915 12 C 3.663071 2.940637 6.368674 2.407089 1.449619 13 C 5.014793 2.369919 4.133588 2.419611 2.855130 14 C 3.920863 4.115364 6.398710 2.823894 5.019498 15 C 1.745047 4.151707 7.838989 3.014559 4.311846 16 C 5.234231 1.352251 3.588344 3.734384 3.369517 17 C 6.251295 3.613607 3.610504 2.745974 3.613093 18 C 2.534346 6.247131 9.962930 4.363017 5.656106 19 C 6.542555 2.333216 2.343797 4.864671 4.395140 20 C 7.400004 4.108183 2.353820 4.133914 4.586368 21 C 5.942856 3.576905 5.813232 4.189451 1.340487 22 C 1.715562 6.006567 10.146945 5.111262 5.867913 23 C 7.497666 3.587469 1.341101 4.989526 4.889830 24 C 3.981616 7.622048 11.115766 5.148926 6.606765 25 C 7.097846 5.188680 6.301221 4.032987 2.089253 26 C 4.705641 8.724161 12.422785 6.530662 7.789045 27 C 4.968937 8.020881 11.039558 4.835894 6.609346 28 C 6.079627 9.992342 13.521555 7.446502 8.794812 29 C 6.287199 9.382021 12.256430 6.007847 7.765085 30 C 6.759446 10.288396 13.446895 7.222860 8.784868 31 C 8.190483 11.681266 14.707484 8.451280 10.023100 32 H 2.775279 2.360283 6.080085 3.304465 4.075738 33 H 3.334565 3.904166 7.419216 2.568633 2.075252 34 H 3.346027 2.317228 6.386519 3.352829 2.059630 35 H 4.387958 4.966518 6.945155 2.534402 5.202436 36 H 4.787578 3.925015 5.467810 3.116320 5.151496 37 H 3.827530 4.629383 7.092711 3.850247 5.928581 38 H 5.212956 4.584258 6.350702 0.972466 2.488884 39 H 6.458436 4.491683 4.493319 2.328601 3.847733 40 H 6.948968 2.570444 2.608374 5.836207 5.085321 41 H 8.352821 5.191097 2.597625 4.752808 5.392010 42 H 5.822908 3.152782 5.825122 4.845604 2.128034 43 H 2.452447 6.815635 11.105667 6.150828 6.683405 44 H 8.043909 6.190732 6.756402 4.633742 3.130106 45 H 4.439303 8.714728 12.667087 7.041158 8.081534 46 H 4.898186 7.387372 10.111371 3.882200 5.891519 47 H 6.780265 10.858722 14.518105 8.493289 9.731296 48 H 7.108247 9.845504 12.366849 6.148323 8.026198 6 7 8 9 10 6 N 0.000000 7 N 5.130264 0.000000 8 N 6.979966 2.254793 0.000000 9 N 7.612549 10.697929 12.767884 0.000000 10 C 3.203377 2.980918 4.424072 10.334271 0.000000 11 C 2.491427 4.471344 5.864644 10.046164 1.558375 12 C 3.551040 2.430197 3.603350 10.353193 1.548997 13 C 4.652165 3.361844 4.203290 11.780240 1.536037 14 C 3.034528 5.407021 6.926101 10.127920 2.553816 15 C 1.297424 4.929554 6.487612 8.869558 2.546986 16 C 5.509461 4.205360 4.389524 12.885799 2.574306 17 C 5.475738 3.644343 4.509971 12.167591 2.548409 18 C 1.379284 6.027065 7.802495 6.864834 4.411186 19 C 6.842337 5.099564 4.859950 14.184190 3.864219 20 C 6.815251 4.634740 4.967942 13.523829 3.842657 21 C 6.049039 2.199934 1.323606 12.300759 3.533923 22 C 2.314160 6.502340 7.984994 7.766154 4.791669 23 C 7.380632 5.253389 5.111341 14.449653 4.328432 24 C 2.458210 6.738682 8.669550 5.389341 5.515955 25 C 6.440665 1.321884 1.355363 11.802725 4.085022 26 C 3.736021 7.974274 9.821086 4.831786 6.818796 27 C 2.841323 6.461778 8.566170 4.832347 5.546835 28 C 4.873828 8.820969 10.747511 3.509325 7.912045 29 C 4.223921 7.475523 9.609634 3.509793 6.841006 30 C 5.069628 8.599531 10.651985 2.595179 7.922529 31 C 6.470770 9.730505 11.798600 1.159993 9.244012 32 H 3.327947 4.961063 5.978727 10.940129 2.140769 33 H 2.963613 2.720377 4.198932 9.367961 2.164680 34 H 3.990741 3.305019 3.917091 10.997397 2.197735 35 H 2.808374 5.334538 7.110480 9.347141 2.829927 36 H 4.068586 5.512316 6.830488 11.091614 2.771299 37 H 3.275030 6.411612 7.883651 10.194434 3.500353 38 H 3.769374 1.992637 4.082509 9.652611 1.934926 39 H 5.246927 3.540014 4.826495 11.463863 2.713403 40 H 7.577857 5.922380 5.387581 15.027214 4.725769 41 H 7.554731 5.218244 5.569433 13.929838 4.711391 42 H 6.374953 3.227742 2.152822 12.896775 3.924978 43 H 3.356717 7.350466 8.732389 7.730775 5.807826 44 H 7.161906 2.101102 2.150388 12.001430 4.923948 45 H 4.091005 8.430893 10.131140 5.633758 7.126030 46 H 2.472408 5.646693 7.817556 5.650012 4.744167 47 H 5.836494 9.802008 11.669103 3.492048 8.899936 48 H 4.856339 7.560022 9.748383 3.492516 7.153994 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526739 2.528214 0.000000 14 C 1.532140 3.910885 3.075554 0.000000 15 C 1.507525 2.900551 3.870907 2.495293 0.000000 16 C 3.166992 3.088381 1.393891 3.838040 4.492070 17 C 3.567029 3.638503 1.394848 3.628261 4.912621 18 C 3.672784 4.411528 5.890143 4.293267 2.217670 19 C 4.447798 4.387821 2.448942 4.861093 5.831806 20 C 4.744600 4.798046 2.438513 4.689399 6.168567 21 C 4.829760 2.528396 3.456404 6.032857 5.414005 22 C 3.915461 4.551055 6.181977 4.770531 2.436318 23 C 5.075493 5.073342 2.792495 5.193702 6.529351 24 C 4.941010 5.523341 7.021052 5.352719 3.585949 25 C 5.612389 3.475148 4.082719 6.531259 6.171756 26 C 6.160047 6.702857 8.326528 6.588479 4.722504 27 C 5.225866 5.710012 7.008859 5.442170 4.126441 28 C 7.353917 7.816476 9.424268 7.674043 5.972482 29 C 6.587249 6.980371 8.277336 6.710048 5.511135 30 C 7.538296 7.938096 9.403707 7.727693 6.302803 31 C 8.919004 9.261721 10.705439 9.041695 7.719910 32 H 1.093370 2.820473 2.635069 2.149385 2.110276 33 H 2.842354 1.091645 3.462446 4.184141 2.624529 34 H 2.746413 1.088995 2.863261 4.224680 3.072319 35 H 2.167545 4.191440 3.541572 1.090542 2.755587 36 H 2.171110 4.245539 2.704420 1.092563 3.447501 37 H 2.163678 4.706012 4.018107 1.092474 2.726287 38 H 3.224473 2.424241 2.713659 3.780681 3.754859 39 H 3.754608 3.880259 2.130405 3.633728 4.938843 40 H 5.160712 5.067992 3.424296 5.641675 6.474506 41 H 5.625652 5.706055 3.422494 5.392137 7.024236 42 H 4.987943 2.864165 3.752808 6.272089 5.569066 43 H 4.950316 5.421675 7.181543 5.813780 3.495956 44 H 6.467523 4.458257 4.880691 7.254556 7.021165 45 H 6.338561 6.920593 8.607333 6.861661 4.845966 46 H 4.582875 5.062816 6.147761 4.727714 3.726422 47 H 8.289244 8.742219 10.415552 8.629908 6.866061 48 H 7.054416 7.379873 8.513128 7.064615 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630544 6.796699 0.000000 19 C 1.383865 2.783043 7.992285 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512188 4.146641 6.838968 4.231643 4.779738 22 C 6.655538 7.280627 1.367524 8.010954 8.550799 23 C 2.364912 2.384077 8.635265 1.385968 1.384972 24 C 7.900528 7.769774 1.475712 9.254048 9.142614 25 C 4.684343 4.172362 7.311627 5.295811 4.835211 26 C 9.124097 9.134307 2.510019 10.489372 10.501552 27 C 8.073699 7.529198 2.484021 9.380171 8.907325 28 C 10.313379 10.123064 3.780480 11.671348 11.503175 29 C 9.392482 8.694733 3.763646 10.680735 10.061209 30 C 10.434962 9.928179 4.269690 11.759687 11.305416 31 C 11.782696 11.147559 5.704853 13.092405 12.514333 32 H 2.751629 3.851060 4.310075 3.981711 4.821282 33 H 4.138235 4.472329 3.619649 5.461281 5.724299 34 H 2.923700 4.160130 4.698686 4.202678 5.157721 35 H 4.564452 3.834086 4.110046 5.586332 4.990228 36 H 3.375808 3.006436 5.356516 4.162764 3.855251 37 H 4.557400 4.631734 4.321665 5.525848 5.585484 38 H 3.997448 2.872385 4.913085 5.045450 4.186738 39 H 3.350796 1.082977 6.587366 3.865984 2.145380 40 H 2.151582 3.865428 8.647404 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413443 4.633286 7.090458 4.059998 5.146779 43 H 7.572821 8.317697 2.212357 8.917974 9.575030 44 H 5.568808 4.711384 8.037571 6.063801 5.265427 45 H 9.262017 9.535383 2.740326 10.627900 10.875470 46 H 7.296744 6.558395 2.673253 8.561054 7.928166 47 H 11.252741 11.158071 4.654797 12.618365 12.535898 48 H 9.717814 8.765453 4.630818 10.952221 10.099617 21 22 23 24 25 21 C 0.000000 22 C 6.887796 0.000000 23 C 4.793452 8.844259 0.000000 24 C 7.842891 2.537896 9.783399 0.000000 25 C 2.091282 7.716073 5.337595 8.015690 0.000000 26 C 8.968568 3.031572 11.090635 1.400531 9.218936 27 C 7.911764 3.763487 9.721593 1.400280 7.722747 28 C 9.999008 4.411664 12.189180 2.421699 10.037926 29 C 9.059535 4.946478 10.951942 2.422017 8.677982 30 C 10.040933 5.207937 12.127693 2.794163 9.793584 31 C 11.272923 6.619144 13.399392 4.229348 10.874158 32 H 4.832723 4.221105 4.846553 5.693976 5.970454 33 H 3.238958 3.841567 6.110560 4.617334 3.884538 34 H 2.644530 4.519157 5.146478 5.957226 4.136235 35 H 6.343422 4.880601 5.735340 4.918564 6.513544 36 H 6.019915 5.791769 4.337566 6.413332 6.495706 37 H 6.910564 4.657009 5.955680 5.393444 7.551909 38 H 3.704693 5.656276 5.087367 5.588715 3.184524 39 H 4.595976 7.261579 3.369160 7.389764 4.182981 40 H 4.722129 8.516167 2.161388 9.973683 6.026357 41 H 5.584189 9.420606 2.144252 9.811971 5.309053 42 H 1.080325 6.935517 4.875584 8.213499 3.150641 43 H 7.626813 1.079885 9.814506 2.942677 8.520661 44 H 3.135540 8.553180 5.900896 8.605781 1.080410 45 H 9.184261 2.744568 11.344290 2.162199 9.659399 46 H 7.221977 4.025508 8.807314 2.146580 6.913802 47 H 10.899153 5.074819 13.184702 3.404353 11.000476 48 H 9.326906 5.884772 11.093198 3.404988 8.707409 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454146 1.435186 32 H 6.803838 6.149329 8.073743 7.527797 8.391041 33 H 5.757476 4.828195 6.832100 6.066782 6.965401 34 H 7.023389 6.362475 8.230649 7.672559 8.517299 35 H 6.212371 4.762268 7.163734 5.942834 7.048794 36 H 7.669813 6.423044 8.738875 7.661723 8.736520 37 H 6.492496 5.654654 7.606941 6.901282 7.786399 38 H 6.948199 5.177823 7.789862 6.254163 7.489446 39 H 8.782802 6.971178 9.663807 8.044049 9.336578 40 H 11.150992 10.207374 12.381700 11.535194 12.558735 41 H 11.193713 9.449249 12.122579 10.524513 11.819416 42 H 9.270839 8.448387 10.383467 9.653772 10.558093 43 H 2.929468 4.299336 4.257898 5.300037 5.282889 44 H 9.812783 8.162298 10.524494 8.998432 10.153281 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279783 3.311420 0.000000 34 H 9.881602 2.593505 1.778245 0.000000 35 H 8.298140 3.058454 4.283780 4.731113 0.000000 36 H 10.024220 2.492585 4.743925 4.530590 1.775880 37 H 9.105297 2.474360 4.898111 4.856640 1.774419 38 H 8.656454 4.034876 2.572678 3.479118 3.481526 39 H 10.486987 4.306975 4.508515 4.617269 3.520142 40 H 13.918164 4.511763 6.141410 4.678077 6.461853 41 H 12.964775 5.797277 6.571443 6.157533 5.546175 42 H 11.838322 4.756447 3.632049 2.540601 6.742318 43 H 6.622804 5.156433 4.671931 5.293404 5.938703 44 H 11.138684 6.907492 4.774810 5.187901 7.120405 45 H 4.583631 6.828212 6.012141 7.076272 6.644636 46 H 4.597357 5.589826 4.283202 5.827512 3.960707 47 H 2.675805 8.947585 7.746665 9.088663 8.163807 48 H 2.675813 8.059967 6.517539 8.175625 6.188147 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980063 4.815705 0.000000 39 H 3.152514 4.691442 2.393578 0.000000 40 H 4.970588 6.179425 6.022920 4.948346 0.000000 41 H 4.520213 6.286845 4.733687 2.493944 4.298062 42 H 6.245994 7.042938 4.522069 5.254096 4.318854 43 H 6.830348 5.623620 6.644766 8.319411 9.355911 44 H 7.183420 8.308045 3.708368 4.557567 6.825269 45 H 7.949715 6.655153 7.500140 9.294517 11.201755 46 H 5.631572 5.100226 4.219256 5.944322 9.440563 47 H 9.706799 8.492892 8.836126 10.724644 13.291457 48 H 7.932146 7.349001 6.309561 8.009316 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041950 0.000000 43 H 10.463809 7.606565 0.000000 44 H 5.539625 4.166563 9.360756 0.000000 45 H 11.637222 9.364629 2.295269 10.334973 0.000000 46 H 8.426121 7.827858 4.765969 7.323274 4.294920 47 H 13.175596 11.237008 4.714671 11.497301 2.454834 48 H 10.460085 10.014719 6.315968 8.904648 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9298624926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8877455806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000002 0.000003 0.000004 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2235 2109. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1435 726. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000003293 -0.000002214 2 9 0.000000372 -0.000002282 -0.000000482 3 9 -0.000000366 0.000002017 0.000000430 4 8 -0.000000336 0.000001501 0.000000257 5 7 0.000000065 -0.000000994 0.000003491 6 7 -0.000000128 -0.000000430 -0.000001492 7 7 0.000000157 0.000000912 0.000003913 8 7 0.000000656 -0.000000856 0.000005470 9 7 -0.000000245 0.000001881 -0.000000810 10 6 0.000000276 0.000000129 0.000000270 11 6 0.000000238 -0.000000674 -0.000001577 12 6 0.000000236 -0.000001170 0.000001595 13 6 -0.000000175 0.000000571 0.000000109 14 6 -0.000000350 0.000001132 -0.000003158 15 6 0.000000330 -0.000001272 -0.000002074 16 6 0.000000238 -0.000000627 0.000000167 17 6 -0.000000639 0.000002403 0.000000384 18 6 0.000000085 -0.000001411 -0.000001849 19 6 -0.000000155 -0.000000157 -0.000000067 20 6 -0.000000307 0.000002894 0.000000671 21 6 0.000000243 -0.000001708 0.000004360 22 6 0.000000642 -0.000003315 -0.000002020 23 6 -0.000000255 0.000001583 0.000000508 24 6 0.000000156 -0.000000827 -0.000001536 25 6 -0.000000340 0.000000795 0.000005654 26 6 0.000000396 -0.000001689 -0.000001964 27 6 -0.000000233 0.000000931 -0.000001007 28 6 0.000000199 -0.000001082 -0.000001728 29 6 -0.000000156 0.000001568 -0.000000446 30 6 -0.000000053 0.000000580 -0.000001328 31 6 -0.000000561 0.000001438 -0.000000257 32 1 0.000000246 -0.000001338 -0.000002257 33 1 0.000000248 -0.000001406 0.000001687 34 1 0.000000405 -0.000002644 0.000001070 35 1 -0.000000462 0.000002179 -0.000002638 36 1 -0.000000450 0.000001791 -0.000003034 37 1 -0.000000273 0.000000709 -0.000004383 38 1 -0.000000187 0.000001905 0.000001949 39 1 -0.000000463 0.000003364 0.000000866 40 1 0.000000240 -0.000001211 -0.000000152 41 1 -0.000000796 0.000004240 0.000000971 42 1 0.000000475 -0.000002904 0.000003708 43 1 0.000000769 -0.000004395 -0.000002341 44 1 -0.000000052 0.000001574 0.000006563 45 1 0.000000462 -0.000003070 -0.000002678 46 1 -0.000000277 0.000001615 -0.000000408 47 1 0.000000258 -0.000001826 -0.000002190 48 1 -0.000000508 0.000002868 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001812 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 0.000000105 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 100 138 139 176 DE= 7.64D-11 DEPred=-8.88D-11 R=-8.61D-01 Trust test=-8.61D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00303 0.00408 0.00465 0.00564 0.00644 Eigenvalues --- 0.00942 0.01068 0.01200 0.01544 0.01688 Eigenvalues --- 0.01790 0.01873 0.01998 0.02103 0.02116 Eigenvalues --- 0.02151 0.02166 0.02193 0.02202 0.02214 Eigenvalues --- 0.02225 0.02246 0.02259 0.02270 0.02284 Eigenvalues --- 0.02289 0.02312 0.02333 0.02407 0.02453 Eigenvalues --- 0.02540 0.02729 0.03539 0.03987 0.04639 Eigenvalues --- 0.04971 0.05290 0.05550 0.05612 0.05665 Eigenvalues --- 0.05834 0.06112 0.06752 0.06951 0.07103 Eigenvalues --- 0.08169 0.08469 0.08578 0.09361 0.12449 Eigenvalues --- 0.14562 0.15325 0.15751 0.15953 0.15959 Eigenvalues --- 0.15997 0.16000 0.16009 0.16014 0.16018 Eigenvalues --- 0.16048 0.16105 0.16288 0.16547 0.17364 Eigenvalues --- 0.18501 0.19574 0.21820 0.22066 0.22303 Eigenvalues --- 0.22919 0.23117 0.23259 0.24003 0.24244 Eigenvalues --- 0.24612 0.24838 0.25010 0.25084 0.25327 Eigenvalues --- 0.25886 0.26241 0.26703 0.27500 0.27914 Eigenvalues --- 0.29070 0.29740 0.30211 0.31888 0.32359 Eigenvalues --- 0.32874 0.33828 0.34510 0.34550 0.34603 Eigenvalues --- 0.34663 0.34912 0.35092 0.35222 0.35439 Eigenvalues --- 0.35495 0.35546 0.35623 0.35650 0.35722 Eigenvalues --- 0.35777 0.36025 0.36075 0.36317 0.37445 Eigenvalues --- 0.39595 0.40753 0.42203 0.42616 0.43149 Eigenvalues --- 0.43656 0.44044 0.45768 0.46115 0.46685 Eigenvalues --- 0.46873 0.47225 0.47632 0.47771 0.48050 Eigenvalues --- 0.48875 0.50294 0.50420 0.52228 0.52427 Eigenvalues --- 0.53577 0.54937 0.56264 0.61118 0.62678 Eigenvalues --- 0.65904 0.82006 1.31823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.77741254D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.02660855D-03 Quartic linear search produced a step of -0.78131. Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 -0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92110 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89680 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90044 0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 -0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 -0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 -0.00000 0.00000 -0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14154 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14100 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 0.00000 0.00000 -0.00000 -0.00000 3.13894 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84317 0.00000 0.00002 0.00001 0.00004 -2.84314 D6 -0.75742 0.00000 0.00002 0.00001 0.00004 -0.75739 D7 1.35577 0.00000 0.00002 0.00001 0.00003 1.35581 D8 3.03743 0.00000 0.00000 0.00000 0.00001 3.03744 D9 0.00983 0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02794 -0.00000 -0.00002 0.00000 -0.00001 -1.02795 D11 1.05840 -0.00000 -0.00001 0.00000 -0.00001 1.05839 D12 3.12154 -0.00000 -0.00001 0.00000 -0.00001 3.12153 D13 1.97336 -0.00000 -0.00001 0.00001 -0.00001 1.97335 D14 -2.22348 0.00000 -0.00001 0.00001 -0.00000 -2.22348 D15 -0.16034 -0.00000 -0.00001 0.00000 -0.00001 -0.16035 D16 -0.01600 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 -0.00000 0.00000 0.00000 3.13212 D18 -3.02901 -0.00000 -0.00000 -0.00000 -0.00001 -3.02902 D19 0.11911 -0.00000 -0.00000 -0.00000 -0.00001 0.11911 D20 -0.00637 0.00000 0.00000 -0.00000 0.00000 -0.00637 D21 -3.13799 -0.00000 -0.00000 0.00000 0.00000 -3.13799 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 0.00000 -0.00000 0.00000 0.00000 0.01437 D27 -3.13410 0.00000 0.00000 -0.00000 0.00000 -3.13410 D28 -0.00843 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92112 -0.00000 -0.00002 -0.00000 -0.00002 -0.92113 D31 1.25056 0.00000 -0.00002 -0.00000 -0.00002 1.25054 D32 -2.98697 0.00000 -0.00002 -0.00000 -0.00002 -2.98699 D33 -2.99192 -0.00000 -0.00002 -0.00000 -0.00002 -2.99194 D34 -0.82025 -0.00000 -0.00002 -0.00000 -0.00002 -0.82027 D35 1.22541 -0.00000 -0.00002 -0.00000 -0.00002 1.22539 D36 1.17491 -0.00000 -0.00002 -0.00000 -0.00002 1.17489 D37 -2.93660 0.00000 -0.00002 -0.00000 -0.00002 -2.93662 D38 -0.89095 -0.00000 -0.00001 -0.00000 -0.00002 -0.89096 D39 1.23019 -0.00000 -0.00001 -0.00001 -0.00002 1.23017 D40 -0.85396 -0.00000 -0.00001 -0.00001 -0.00002 -0.85398 D41 -2.96116 -0.00000 -0.00001 -0.00001 -0.00002 -2.96118 D42 -2.99821 0.00000 -0.00001 -0.00001 -0.00002 -2.99823 D43 1.20083 -0.00000 -0.00001 -0.00001 -0.00002 1.20081 D44 -0.90636 0.00000 -0.00001 -0.00001 -0.00002 -0.90638 D45 -0.88800 -0.00000 -0.00001 -0.00001 -0.00002 -0.88802 D46 -2.97215 -0.00000 -0.00001 -0.00001 -0.00002 -2.97217 D47 1.20384 -0.00000 -0.00001 -0.00001 -0.00002 1.20382 D48 -3.07149 -0.00000 -0.00002 -0.00001 -0.00002 -3.07151 D49 0.06367 -0.00000 -0.00002 -0.00001 -0.00003 0.06364 D50 1.14883 -0.00000 -0.00002 -0.00000 -0.00002 1.14881 D51 -1.99920 -0.00000 -0.00002 -0.00001 -0.00003 -1.99923 D52 -0.96987 0.00000 -0.00002 -0.00000 -0.00002 -0.96989 D53 2.16529 0.00000 -0.00002 -0.00001 -0.00003 2.16526 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07253 0.00000 0.00000 0.00000 0.00001 -1.07252 D58 3.10828 0.00000 0.00000 0.00000 0.00001 3.10829 D59 1.02059 0.00000 0.00000 0.00000 0.00001 1.02060 D60 -3.12414 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93001 -0.00000 -0.00002 0.00000 -0.00002 1.92999 D64 -1.22224 -0.00000 -0.00002 -0.00000 -0.00002 -1.22226 D65 -2.17095 -0.00000 -0.00002 0.00000 -0.00002 -2.17097 D66 0.95998 -0.00000 -0.00002 -0.00000 -0.00002 0.95996 D67 -0.10473 -0.00000 -0.00002 0.00000 -0.00002 -0.10476 D68 3.02620 -0.00000 -0.00002 -0.00000 -0.00002 3.02617 D69 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D70 3.13089 -0.00000 -0.00001 -0.00000 -0.00001 3.13088 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 0.00000 0.00001 0.00000 0.00001 -3.13279 D74 0.01623 0.00000 0.00001 0.00000 0.00001 0.01624 D75 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 -0.00000 0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D83 3.13450 0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 -0.00000 -0.00002 0.00000 -0.00002 -2.92634 D90 0.21690 -0.00000 -0.00002 0.00000 -0.00002 0.21688 D91 0.22994 -0.00000 -0.00002 0.00000 -0.00002 0.22992 D92 -2.91002 -0.00000 -0.00002 0.00000 -0.00002 -2.91004 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 -0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 -0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 -0.00000 0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.628713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701316 2.596190 2 9 0 -3.549692 -0.999825 1.766528 3 9 0 -6.991862 -0.956876 -1.398982 4 8 0 -0.814837 0.236492 -1.265642 5 7 0 -2.119192 2.019128 0.700689 6 7 0 1.555773 -1.052689 0.249860 7 7 0 -1.848933 2.725767 -0.421578 8 7 0 -3.658768 3.572150 0.623517 9 7 0 8.633157 0.990308 -1.670478 10 6 0 -1.514153 -0.222365 -0.134584 11 6 0 -0.878715 -1.580852 0.288815 12 6 0 -1.367189 0.817516 1.004029 13 6 0 -2.998765 -0.433024 -0.467691 14 6 0 -0.818945 -2.561846 -0.886571 15 6 0 0.489500 -1.408397 0.897812 16 6 0 -3.943047 -0.806095 0.487339 17 6 0 -3.470916 -0.247490 -1.767018 18 6 0 2.659025 -0.984272 1.074833 19 6 0 -5.286141 -0.988412 0.208159 20 6 0 -4.810073 -0.419798 -2.100276 21 6 0 -3.203790 2.529758 1.300529 22 6 0 2.417584 -1.300382 2.383230 23 6 0 -5.695399 -0.787356 -1.100653 24 6 0 3.954076 -0.573990 0.498432 25 6 0 -2.799269 3.644592 -0.421960 26 6 0 5.152260 -0.726553 1.207352 27 6 0 3.990512 -0.017052 -0.785810 28 6 0 6.357690 -0.323857 0.655590 29 6 0 5.190546 0.387146 -1.349141 30 6 0 6.379754 0.236116 -0.627250 31 6 0 7.625954 0.652932 -1.204320 32 1 0 -1.530203 -1.997644 1.061670 33 1 0 -0.313037 1.081602 1.107528 34 1 0 -1.735212 0.429374 1.952616 35 1 0 -0.160318 -2.178850 -1.666832 36 1 0 -1.815097 -2.714633 -1.308509 37 1 0 -0.436388 -3.527064 -0.546712 38 1 0 -1.012708 1.183301 -1.366087 39 1 0 -2.758109 0.033332 -2.532448 40 1 0 -5.983044 -1.274876 0.985296 41 1 0 -5.163976 -0.273338 -3.113409 42 1 0 -3.613142 2.120638 2.212754 43 1 0 3.102499 -1.307209 3.218093 44 1 0 -2.866895 4.390563 -1.200574 45 1 0 5.152770 -1.174159 2.194910 46 1 0 3.064229 0.097070 -1.336140 47 1 0 7.280695 -0.446773 1.210504 48 1 0 5.210207 0.820024 -2.342836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599890 4.266377 6.292658 0.000000 5 N 5.073726 3.506626 6.083431 2.957295 0.000000 6 N 2.560114 5.326242 8.705741 3.094920 4.810891 7 N 5.960632 4.643321 6.400538 2.824587 1.353463 8 N 7.159226 4.713951 5.975960 4.773205 2.188179 9 N 9.348039 12.813877 15.748221 9.486660 11.058658 10 C 3.851061 2.891728 5.669524 1.406729 2.467397 11 C 2.834487 3.107305 6.372485 2.392312 3.829919 12 C 3.663054 2.940655 6.368664 2.407092 1.449619 13 C 5.014795 2.369919 4.133588 2.419612 2.855137 14 C 3.920874 4.115316 6.398703 2.823899 5.019498 15 C 1.745048 4.151707 7.838999 3.014546 4.311851 16 C 5.234238 1.352251 3.588345 3.734385 3.369547 17 C 6.251301 3.613608 3.610504 2.745974 3.613072 18 C 2.534346 6.247148 9.962938 4.363004 5.656125 19 C 6.542569 2.333216 2.343797 4.864672 4.395162 20 C 7.400016 4.108183 2.353820 4.133914 4.586350 21 C 5.942860 3.576977 5.813215 4.189440 1.340487 22 C 1.715562 6.006583 10.146960 5.111242 5.867915 23 C 7.497681 3.587469 1.341101 4.989526 4.889831 24 C 3.981617 7.622069 11.115770 5.148919 6.606796 25 C 7.097817 5.188759 6.301263 4.032979 2.089253 26 C 4.705641 8.724181 12.422791 6.530651 7.789062 27 C 4.968938 8.020907 11.039555 4.835897 6.609402 28 C 6.079627 9.992364 13.521558 7.446494 8.794836 29 C 6.287200 9.382049 12.256424 6.007852 7.765142 30 C 6.759446 10.288422 13.446892 7.222858 8.784910 31 C 8.190484 11.681293 14.707478 8.451279 10.023144 32 H 2.775279 2.360255 6.080108 3.304466 4.075742 33 H 3.334515 3.904171 7.419211 2.568648 2.075251 34 H 3.346041 2.317235 6.386491 3.352831 2.059631 35 H 4.387966 4.966479 6.945139 2.534408 5.202438 36 H 4.787588 3.924951 5.467796 3.116328 5.151490 37 H 3.827552 4.629328 7.092705 3.850251 5.928582 38 H 5.212911 4.584279 6.350726 0.972466 2.488871 39 H 6.458437 4.491683 4.493320 2.328600 3.847698 40 H 6.948983 2.570443 2.608375 5.836207 5.085353 41 H 8.352834 5.191097 2.597624 4.752808 5.391982 42 H 5.822934 3.152846 5.825074 4.845592 2.128035 43 H 2.452447 6.815656 11.105685 6.150806 6.683404 44 H 8.043871 6.190815 6.756465 4.633734 3.130107 45 H 4.439303 8.714743 12.667097 7.041142 8.081534 46 H 4.898188 7.387401 10.111366 3.882211 5.891590 47 H 6.780265 10.858743 14.518109 8.493279 9.731312 48 H 7.108248 9.845535 12.366839 6.148334 8.026268 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979985 2.254792 0.000000 9 N 7.612549 10.697934 12.767918 0.000000 10 C 3.203386 2.980927 4.424075 10.334285 0.000000 11 C 2.491427 4.471347 5.864652 10.046164 1.558375 12 C 3.551077 2.430197 3.603350 10.353249 1.548997 13 C 4.652170 3.361874 4.203303 11.780246 1.536037 14 C 3.034521 5.407027 6.926100 10.127909 2.553814 15 C 1.297424 4.929541 6.487620 8.869558 2.546986 16 C 5.509467 4.205412 4.389577 12.885812 2.574307 17 C 5.475742 3.644350 4.509944 12.167582 2.548410 18 C 1.379284 6.027049 7.802511 6.864834 4.411191 19 C 6.842343 5.099617 4.860000 14.184198 3.864220 20 C 6.815254 4.634755 4.967917 13.523815 3.842657 21 C 6.049072 2.199934 1.323606 12.300817 3.533922 22 C 2.314160 6.502307 7.984999 7.766154 4.791666 23 C 7.380636 5.253425 5.111352 14.449648 4.328432 24 C 2.458210 6.738674 8.669574 5.389341 5.515965 25 C 6.440667 1.321884 1.355362 11.802728 4.085029 26 C 3.736024 7.974249 9.821096 4.831787 6.818802 27 C 2.841322 6.461799 8.566216 4.832346 5.546853 28 C 4.873830 8.820951 10.747527 3.509326 7.912053 29 C 4.223920 7.475546 9.609681 3.509791 6.841026 30 C 5.069628 8.599533 10.652017 2.595179 7.922543 31 C 6.470771 9.730509 11.798634 1.159993 9.244026 32 H 3.327946 4.961071 5.978744 10.940127 2.140770 33 H 2.963654 2.720372 4.198930 9.368033 2.164683 34 H 3.990798 3.305019 3.917093 10.997478 2.197734 35 H 2.808366 5.334543 7.110475 9.347127 2.829927 36 H 4.068580 5.512327 6.830483 11.091601 2.771294 37 H 3.275022 6.411617 7.883655 10.194417 3.500351 38 H 3.769355 1.992629 4.082494 9.652596 1.934928 39 H 5.246928 3.539997 4.826441 11.463845 2.713404 40 H 7.577862 5.922441 5.387654 15.027226 4.725769 41 H 7.554734 5.218247 5.569385 13.929815 4.711392 42 H 6.375002 3.227742 2.152822 12.896859 3.924974 43 H 3.356717 7.350428 8.732393 7.730776 5.807822 44 H 7.161896 2.101101 2.150388 12.001407 4.923957 45 H 4.091009 8.430853 10.131136 5.633758 7.126030 46 H 2.472404 5.646737 7.817617 5.650010 4.744192 47 H 5.836497 9.801980 11.669110 3.492050 8.899941 48 H 4.856338 7.560063 9.748444 3.492513 7.154018 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075542 0.000000 15 C 1.507525 2.900563 3.870910 2.495294 0.000000 16 C 3.166984 3.088385 1.393891 3.838008 4.492073 17 C 3.567044 3.638490 1.394848 3.628275 4.912628 18 C 3.672784 4.411559 5.890148 4.293264 2.217670 19 C 4.447796 4.387821 2.448942 4.861066 5.831812 20 C 4.744615 4.798032 2.438513 4.689408 6.168576 21 C 4.829767 2.528396 3.456402 6.032854 5.414022 22 C 3.915460 4.551065 6.181982 4.770536 2.436318 23 C 5.075500 5.073333 2.792495 5.193694 6.529359 24 C 4.941011 5.523385 7.021059 5.352713 3.585949 25 C 5.612396 3.475149 4.082749 6.531264 6.171750 26 C 6.160049 6.702888 8.326532 6.588482 4.722506 27 C 5.225865 5.710078 7.008868 5.442150 4.126440 28 C 7.353919 7.816515 9.424274 7.674044 5.972483 29 C 6.587249 6.980438 8.277345 6.710030 5.511135 30 C 7.538298 7.938150 9.403714 7.727684 6.302804 31 C 8.919004 9.261777 10.705446 9.041685 7.719910 32 H 1.093370 2.820465 2.635081 2.149385 2.110276 33 H 2.842348 1.091645 3.462447 4.184147 2.624527 34 H 2.746421 1.088995 2.863246 4.224680 3.072354 35 H 2.167545 4.191449 3.541558 1.090542 2.755586 36 H 2.171109 4.245531 2.704402 1.092563 3.447502 37 H 2.163678 4.706014 4.018097 1.092474 2.726292 38 H 3.224469 2.424234 2.713678 3.780689 3.754832 39 H 3.754628 3.880242 2.130405 3.633760 4.938848 40 H 5.160705 5.067995 3.424296 5.641639 6.474511 41 H 5.625672 5.706037 3.422494 5.392159 7.024247 42 H 4.987951 2.864166 3.752790 6.272082 5.569097 43 H 4.950315 5.421683 7.181547 5.813786 3.495956 44 H 6.467529 4.458258 4.880727 7.254564 7.021150 45 H 6.338565 6.920609 8.607336 6.861674 4.845969 46 H 4.582872 5.062895 6.147773 4.727683 3.726420 47 H 8.289247 8.742251 10.415556 8.629914 6.866063 48 H 7.054415 7.379949 8.513138 7.064589 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630554 6.796701 0.000000 19 C 1.383865 2.783043 7.992296 0.000000 20 C 2.756214 1.390717 8.135562 2.424631 0.000000 21 C 3.512221 4.146602 6.839002 4.231664 4.779697 22 C 6.655550 7.280630 1.367524 8.010970 8.550806 23 C 2.364912 2.384077 8.635272 1.385967 1.384972 24 C 7.900541 7.769773 1.475712 9.254059 9.142613 25 C 4.684406 4.172360 7.311617 5.295876 4.835219 26 C 9.124108 9.134306 2.510020 10.489384 10.501551 27 C 8.073714 7.529195 2.484021 9.380181 8.907318 28 C 10.313391 10.123061 3.780481 11.671359 11.503171 29 C 9.392497 8.694728 3.763646 10.680744 10.061199 30 C 10.434976 9.928174 4.269690 11.759697 11.305408 31 C 11.782709 11.147551 5.704853 13.092413 12.514321 32 H 2.751628 3.851088 4.310074 3.981720 4.821311 33 H 4.138236 4.472325 3.619676 5.461280 5.724294 34 H 2.923688 4.160106 4.698746 4.202659 5.157693 35 H 4.564422 3.834090 4.110041 5.586304 4.990226 36 H 3.375761 3.006454 5.356514 4.162723 3.855262 37 H 4.557367 4.631750 4.321665 5.525820 5.585497 38 H 3.997471 2.872402 4.913053 5.045475 4.186758 39 H 3.350795 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413453 4.633232 7.090516 4.059990 5.146716 43 H 7.572836 8.317699 2.212357 8.917993 9.575037 44 H 5.568879 4.711394 8.037545 6.063881 5.265452 45 H 9.262027 9.535383 2.740327 10.627912 10.875473 46 H 7.296760 6.558392 2.673253 8.561064 7.928158 47 H 11.252753 11.158068 4.654797 12.618376 12.535894 48 H 9.717829 8.765446 4.630818 10.952230 10.099604 21 22 23 24 25 21 C 0.000000 22 C 6.887820 0.000000 23 C 4.793437 8.844271 0.000000 24 C 7.842937 2.537896 9.783403 0.000000 25 C 2.091282 7.716049 5.337635 8.015686 0.000000 26 C 8.968602 3.031571 11.090640 1.400532 9.218915 27 C 7.911829 3.763489 9.721593 1.400280 7.722769 28 C 9.999049 4.411664 12.189183 2.421699 10.037909 29 C 9.059603 4.946480 10.951940 2.422017 8.678004 30 C 10.040988 5.207937 12.127693 2.794163 9.793586 31 C 11.272980 6.619144 13.399389 4.229348 10.874161 32 H 4.832734 4.221105 4.846575 5.693975 5.970470 33 H 3.238959 3.841556 6.110555 4.617384 3.884534 34 H 2.644532 4.519203 5.146452 5.957297 4.136237 35 H 6.343418 4.880603 5.735324 4.918555 6.513543 36 H 6.019900 5.791773 4.337551 6.413326 6.495715 37 H 6.910565 4.657020 5.955674 5.393436 7.551915 38 H 3.704677 5.656232 5.087391 5.588689 3.184514 39 H 4.595921 7.261575 3.369160 7.389756 4.182948 40 H 4.722168 8.516186 2.161388 9.973697 6.026438 41 H 5.584133 9.420612 2.144251 9.811966 5.309041 42 H 1.080325 6.935568 4.875540 8.213569 3.150641 43 H 7.626837 1.079885 9.814521 2.942678 8.520633 44 H 3.135540 8.553142 5.900955 8.605757 1.080410 45 H 9.184280 2.744565 11.344299 2.162199 9.659363 46 H 7.222054 4.025511 8.807313 2.146580 6.913845 47 H 10.899186 5.074818 13.184705 3.404353 11.000449 48 H 9.326985 5.884774 11.093193 3.404988 8.707449 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149327 8.073743 7.527795 8.391041 33 H 5.757505 4.828282 6.832143 6.066871 6.965469 34 H 7.023450 6.362561 8.230717 7.672646 8.517378 35 H 6.212374 4.762243 7.163733 5.942811 7.048783 36 H 7.669816 6.423025 8.738876 7.661704 8.736511 37 H 6.492503 5.654626 7.606942 6.901255 7.786386 38 H 6.948163 5.177816 7.789832 6.254159 7.489428 39 H 8.782794 6.971167 9.663796 8.044035 9.336565 40 H 11.151007 10.207387 12.381715 11.535207 12.558749 41 H 11.193709 9.449236 12.122570 10.524495 11.819401 42 H 9.270901 8.448471 10.383536 9.653860 10.558173 43 H 2.929465 4.299339 4.257896 5.300039 5.282890 44 H 9.812739 8.162300 10.524452 8.998432 10.153259 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279854 3.311397 0.000000 34 H 9.881682 2.593498 1.778245 0.000000 35 H 8.298128 3.058454 4.283800 4.731123 0.000000 36 H 10.024210 2.492586 4.743925 4.530574 1.775881 37 H 9.105282 2.474358 4.898115 4.856643 1.774419 38 H 8.656439 4.034875 2.572675 3.479110 3.481534 39 H 10.486972 4.307005 4.508511 4.617246 3.520164 40 H 13.918178 4.511764 6.141409 4.678061 6.461817 41 H 12.964756 5.797311 6.571437 6.157503 5.546184 42 H 11.838405 4.756457 3.632054 2.540604 6.742313 43 H 6.622804 5.156432 4.671915 5.293449 5.938706 44 H 11.138661 6.907509 4.774804 5.187903 7.120404 45 H 4.583630 6.828213 6.012146 7.076321 6.644648 46 H 4.597356 5.589824 4.283311 5.827605 3.960666 47 H 2.675805 8.947585 7.746696 9.088725 8.163812 48 H 2.675812 8.059966 6.517643 8.175718 6.188115 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815710 0.000000 39 H 3.152556 4.691476 2.393586 0.000000 40 H 4.970535 6.179384 6.022946 4.948347 0.000000 41 H 4.520241 6.286872 4.733705 2.493945 4.298062 42 H 6.245968 7.042937 4.522053 5.254034 4.318866 43 H 6.830353 5.623632 6.644718 8.319405 9.355934 44 H 7.183436 8.308052 3.708360 4.557542 6.825365 45 H 7.949728 6.655174 7.500095 9.294511 11.201770 46 H 5.631542 5.100183 4.219267 5.944311 9.440575 47 H 9.706804 8.492901 8.836090 10.724633 13.291472 48 H 7.932120 7.348964 6.309570 8.009300 11.863976 41 42 43 44 45 41 H 0.000000 42 H 6.041873 0.000000 43 H 10.463815 7.606621 0.000000 44 H 5.539630 4.166563 9.360710 0.000000 45 H 11.637224 9.364679 2.295260 10.334915 0.000000 46 H 8.426106 7.827948 4.765974 7.323299 4.294920 47 H 13.175589 11.237072 4.714667 11.497248 2.454834 48 H 10.460062 10.014813 6.315971 8.904667 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627178 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9280804376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8859636063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.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= 0.000001 -0.000003 -0.000004 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2027 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3151 624. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000580 -0.000003600 -0.000002345 2 9 0.000000445 -0.000002285 -0.000000389 3 9 -0.000000260 0.000002018 0.000000507 4 8 -0.000000091 0.000001713 0.000000755 5 7 0.000000208 -0.000000828 0.000003089 6 7 0.000000015 -0.000000266 -0.000001522 7 7 0.000000113 0.000000703 0.000004084 8 7 0.000000235 -0.000000981 0.000005680 9 7 -0.000000357 0.000001894 -0.000000629 10 6 0.000000017 0.000000125 0.000000015 11 6 -0.000000020 -0.000000447 -0.000001736 12 6 0.000000316 -0.000001376 0.000001530 13 6 -0.000000065 0.000000980 0.000000230 14 6 -0.000000195 0.000001088 -0.000003066 15 6 0.000000185 -0.000001420 -0.000001817 16 6 -0.000000057 -0.000000407 0.000000125 17 6 -0.000000356 0.000002135 0.000000506 18 6 0.000000247 -0.000001635 -0.000001871 19 6 0.000000138 -0.000000204 0.000000098 20 6 -0.000000547 0.000002875 0.000000721 21 6 0.000000184 -0.000001553 0.000004354 22 6 0.000000490 -0.000003052 -0.000002081 23 6 -0.000000355 0.000001587 0.000000234 24 6 0.000000127 -0.000000737 -0.000001482 25 6 0.000000087 0.000000462 0.000005580 26 6 0.000000292 -0.000001862 -0.000002058 27 6 -0.000000169 0.000001022 -0.000000818 28 6 0.000000135 -0.000001042 -0.000001695 29 6 -0.000000298 0.000001537 -0.000000589 30 6 -0.000000165 0.000000619 -0.000001148 31 6 -0.000000251 0.000001358 -0.000000667 32 1 0.000000078 -0.000001335 -0.000002233 33 1 0.000000275 -0.000001376 0.000001620 34 1 0.000000485 -0.000002660 0.000001091 35 1 -0.000000456 0.000002167 -0.000002696 36 1 -0.000000384 0.000001728 -0.000003038 37 1 -0.000000211 0.000000712 -0.000004417 38 1 -0.000000455 0.000001813 0.000001749 39 1 -0.000000574 0.000003417 0.000000807 40 1 0.000000171 -0.000001147 -0.000000188 41 1 -0.000000701 0.000004211 0.000000955 42 1 0.000000562 -0.000002870 0.000003747 43 1 0.000000715 -0.000004317 -0.000002307 44 1 -0.000000123 0.000001617 0.000006569 45 1 0.000000487 -0.000003047 -0.000002624 46 1 -0.000000280 0.000001603 -0.000000473 47 1 0.000000282 -0.000001813 -0.000002138 48 1 -0.000000501 0.000002877 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006569 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000075 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 138 139 177 DE= -5.73D-11 DEPred=-2.63D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00303 0.00407 0.00482 0.00564 0.00627 Eigenvalues --- 0.00929 0.01074 0.01199 0.01543 0.01675 Eigenvalues --- 0.01803 0.01872 0.01998 0.02103 0.02116 Eigenvalues --- 0.02151 0.02166 0.02193 0.02203 0.02214 Eigenvalues --- 0.02225 0.02245 0.02259 0.02270 0.02284 Eigenvalues --- 0.02289 0.02314 0.02332 0.02419 0.02453 Eigenvalues --- 0.02539 0.02728 0.03540 0.03982 0.04688 Eigenvalues --- 0.04969 0.05290 0.05550 0.05612 0.05664 Eigenvalues --- 0.05835 0.06110 0.06743 0.06942 0.07085 Eigenvalues --- 0.08173 0.08471 0.08575 0.09360 0.12455 Eigenvalues --- 0.14560 0.15330 0.15739 0.15952 0.15958 Eigenvalues --- 0.15997 0.16000 0.16008 0.16014 0.16017 Eigenvalues --- 0.16048 0.16104 0.16278 0.16544 0.17351 Eigenvalues --- 0.18502 0.19570 0.21819 0.22062 0.22279 Eigenvalues --- 0.22916 0.23105 0.23260 0.23995 0.24267 Eigenvalues --- 0.24615 0.24841 0.25010 0.25087 0.25325 Eigenvalues --- 0.25889 0.26230 0.26707 0.27505 0.27916 Eigenvalues --- 0.29068 0.29740 0.30217 0.31886 0.32359 Eigenvalues --- 0.32863 0.33820 0.34510 0.34550 0.34603 Eigenvalues --- 0.34664 0.34912 0.35091 0.35227 0.35438 Eigenvalues --- 0.35495 0.35546 0.35623 0.35650 0.35722 Eigenvalues --- 0.35778 0.36025 0.36075 0.36316 0.37445 Eigenvalues --- 0.39594 0.40756 0.42200 0.42616 0.43147 Eigenvalues --- 0.43638 0.44047 0.45821 0.46167 0.46684 Eigenvalues --- 0.46873 0.47220 0.47632 0.47769 0.48031 Eigenvalues --- 0.48877 0.50302 0.50473 0.52207 0.52455 Eigenvalues --- 0.53586 0.54933 0.56264 0.61127 0.62679 Eigenvalues --- 0.65959 0.82566 1.31890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.07727077D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.02952117D-03 Quartic linear search produced a step of -0.12230. Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 0.00000 -0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 -0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 -0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 -0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 -0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 -0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 -0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.811349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701317 2.596192 2 9 0 -3.549692 -0.999809 1.766528 3 9 0 -6.991858 -0.956856 -1.398987 4 8 0 -0.814830 0.236493 -1.265640 5 7 0 -2.119193 2.019123 0.700696 6 7 0 1.555774 -1.052690 0.249863 7 7 0 -1.848936 2.725768 -0.421568 8 7 0 -3.658785 3.572127 0.623521 9 7 0 8.633154 0.990299 -1.670489 10 6 0 -1.514147 -0.222365 -0.134584 11 6 0 -0.878714 -1.580854 0.288815 12 6 0 -1.367184 0.817514 1.004032 13 6 0 -2.998760 -0.433020 -0.467693 14 6 0 -0.818944 -2.561848 -0.886571 15 6 0 0.489501 -1.408401 0.897813 16 6 0 -3.943045 -0.806081 0.487338 17 6 0 -3.470907 -0.247492 -1.767022 18 6 0 2.659025 -0.984269 1.074835 19 6 0 -5.286139 -0.988394 0.208157 20 6 0 -4.810065 -0.419795 -2.100281 21 6 0 -3.203800 2.529738 1.300532 22 6 0 2.417584 -1.300377 2.383233 23 6 0 -5.695395 -0.787342 -1.100657 24 6 0 3.954076 -0.573987 0.498434 25 6 0 -2.799282 3.644582 -0.421951 26 6 0 5.152260 -0.726546 1.207354 27 6 0 3.990511 -0.017056 -0.785811 28 6 0 6.357690 -0.323851 0.655590 29 6 0 5.190544 0.387140 -1.349145 30 6 0 6.379753 0.236115 -0.627254 31 6 0 7.625952 0.652928 -1.204327 32 1 0 -1.530205 -1.997644 1.061668 33 1 0 -0.313033 1.081605 1.107528 34 1 0 -1.735202 0.429368 1.952618 35 1 0 -0.160315 -2.178855 -1.666830 36 1 0 -1.815096 -2.714633 -1.308510 37 1 0 -0.436391 -3.527067 -0.546711 38 1 0 -1.012708 1.183301 -1.366089 39 1 0 -2.758098 0.033323 -2.532452 40 1 0 -5.983045 -1.274850 0.985294 41 1 0 -5.163966 -0.273338 -3.113415 42 1 0 -3.613153 2.120610 2.212753 43 1 0 3.102497 -1.307200 3.218097 44 1 0 -2.866912 4.390557 -1.200562 45 1 0 5.152770 -1.174147 2.194914 46 1 0 3.064228 0.097062 -1.336142 47 1 0 7.280694 -0.446764 1.210505 48 1 0 5.210205 0.820012 -2.342843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755359 4.676626 0.000000 4 O 4.599889 4.266376 6.292658 0.000000 5 N 5.073722 3.506604 6.083418 2.957297 0.000000 6 N 2.560114 5.326242 8.705739 3.094916 4.810890 7 N 5.960631 4.643303 6.400525 2.824593 1.353463 8 N 7.159220 4.713912 5.975918 4.773203 2.188178 9 N 9.348040 12.813874 15.748210 9.486650 11.058660 10 C 3.851060 2.891728 5.669524 1.406728 2.467395 11 C 2.834488 3.107310 6.372486 2.392313 3.829917 12 C 3.663051 2.940647 6.368661 2.407092 1.449619 13 C 5.014795 2.369919 4.133587 2.419611 2.855131 14 C 3.920876 4.115324 6.398706 2.823903 5.019498 15 C 1.745048 4.151710 7.838999 3.014546 4.311851 16 C 5.234240 1.352251 3.588345 3.734384 3.369530 17 C 6.251300 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247147 9.962936 4.362998 5.656121 19 C 6.542571 2.333216 2.343797 4.864672 4.395145 20 C 7.400016 4.108183 2.353820 4.133914 4.586347 21 C 5.942853 3.576939 5.813185 4.189438 1.340487 22 C 1.715562 6.006584 10.146959 5.111237 5.867908 23 C 7.497683 3.587469 1.341101 4.989526 4.889819 24 C 3.981617 7.622068 11.115766 5.148912 6.606793 25 C 7.097815 5.188731 6.301232 4.032981 2.089253 26 C 4.705642 8.724180 12.422788 6.530644 7.789058 27 C 4.968938 8.020904 11.039548 4.835889 6.609403 28 C 6.079628 9.992363 13.521553 7.446486 8.794834 29 C 6.287200 9.382045 12.256416 6.007843 7.765144 30 C 6.759447 10.288419 13.446885 7.222849 8.784910 31 C 8.190484 11.681290 14.707469 8.451270 10.023145 32 H 2.775282 2.360261 6.080108 3.304466 4.075736 33 H 3.334518 3.904167 7.419207 2.568646 2.075251 34 H 3.346031 2.317228 6.386493 3.352831 2.059631 35 H 4.387966 4.966486 6.945142 2.534413 5.202441 36 H 4.787591 3.924960 5.467800 3.116331 5.151488 37 H 3.827555 4.629337 7.092708 3.850255 5.928581 38 H 5.212915 4.584272 6.350716 0.972466 2.488877 39 H 6.458434 4.491683 4.493319 2.328601 3.847707 40 H 6.948988 2.570444 2.608374 5.836207 5.085332 41 H 8.352833 5.191097 2.597624 4.752809 5.391981 42 H 5.822925 3.152801 5.825041 4.845588 2.128035 43 H 2.452447 6.815656 11.105684 6.150800 6.683396 44 H 8.043870 6.190788 6.756432 4.633737 3.130106 45 H 4.439305 8.714744 12.667096 7.041136 8.081529 46 H 4.898187 7.387397 10.111358 3.882203 5.891594 47 H 6.780267 10.858743 14.518105 8.493270 9.731309 48 H 7.108248 9.845531 12.366829 6.148325 8.026274 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979984 2.254793 0.000000 9 N 7.612547 10.697938 12.767933 0.000000 10 C 3.203382 2.980929 4.424067 10.334277 0.000000 11 C 2.491427 4.471350 5.864643 10.046161 1.558375 12 C 3.551072 2.430197 3.603349 10.353245 1.548997 13 C 4.652167 3.361869 4.203283 11.780237 1.536037 14 C 3.034522 5.407033 6.926091 10.127904 2.553815 15 C 1.297424 4.929545 6.487618 8.869556 2.546985 16 C 5.509466 4.205397 4.389540 12.885805 2.574306 17 C 5.475737 3.644354 4.509932 12.167570 2.548410 18 C 1.379284 6.027049 7.802510 6.864834 4.411186 19 C 6.842342 5.099600 4.859955 14.184190 3.864219 20 C 6.815250 4.634752 4.967895 13.523802 3.842657 21 C 6.049070 2.199935 1.323605 12.300827 3.533915 22 C 2.314160 6.502303 7.984995 7.766156 4.791662 23 C 7.380634 5.253413 5.111315 14.449638 4.328432 24 C 2.458210 6.738674 8.669577 5.389341 5.515960 25 C 6.440669 1.321884 1.355362 11.802740 4.085026 26 C 3.736024 7.974247 9.821099 4.831787 6.818796 27 C 2.841321 6.461803 8.566223 4.832345 5.546847 28 C 4.873830 8.820950 10.747532 3.509327 7.912047 29 C 4.223919 7.475551 9.609692 3.509790 6.841019 30 C 5.069627 8.599535 10.652026 2.595179 7.922537 31 C 6.470769 9.730512 11.798646 1.159993 9.244020 32 H 3.327947 4.961069 5.978727 10.940126 2.140769 33 H 2.963653 2.720369 4.198931 9.368030 2.164683 34 H 3.990789 3.305019 3.917092 10.997471 2.197734 35 H 2.808366 5.334552 7.110471 9.347120 2.829928 36 H 4.068580 5.512330 6.830468 11.091595 2.771295 37 H 3.275026 6.411622 7.883644 10.194416 3.500352 38 H 3.769357 1.992637 4.082495 9.652594 1.934928 39 H 5.246922 3.540010 4.826442 11.463831 2.713404 40 H 7.577863 5.922421 5.387602 15.027221 4.725769 41 H 7.554729 5.218248 5.569369 13.929801 4.711392 42 H 6.374996 3.227743 2.152822 12.896869 3.924964 43 H 3.356717 7.350421 8.732389 7.730779 5.807818 44 H 7.161900 2.101101 2.150388 12.001421 4.923955 45 H 4.091009 8.430849 10.131136 5.633759 7.126025 46 H 2.472403 5.646744 7.817625 5.650009 4.744186 47 H 5.836497 9.801978 11.669115 3.492051 8.899936 48 H 4.856336 7.560071 9.748459 3.492512 7.154011 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075543 0.000000 15 C 1.507525 2.900562 3.870909 2.495294 0.000000 16 C 3.166987 3.088380 1.393891 3.838014 4.492075 17 C 3.567041 3.638492 1.394848 3.628271 4.912625 18 C 3.672784 4.411552 5.890144 4.293267 2.217670 19 C 4.447798 4.387816 2.448942 4.861072 5.831813 20 C 4.744613 4.798033 2.438513 4.689407 6.168574 21 C 4.829758 2.528396 3.456385 6.032844 5.414019 22 C 3.915461 4.551057 6.181979 4.770539 2.436318 23 C 5.075501 5.073331 2.792495 5.193696 6.529359 24 C 4.941010 5.523378 7.021053 5.352714 3.585949 25 C 5.612393 3.475147 4.082735 6.531263 6.171751 26 C 6.160049 6.702881 8.326528 6.588485 4.722506 27 C 5.225862 5.710073 7.008861 5.442148 4.126440 28 C 7.353919 7.816508 9.424268 7.674045 5.972484 29 C 6.587246 6.980434 8.277338 6.710026 5.511134 30 C 7.538295 7.938145 9.403707 7.727682 6.302803 31 C 8.919002 9.261772 10.705438 9.041682 7.719909 32 H 1.093370 2.820463 2.635080 2.149385 2.110277 33 H 2.842353 1.091645 3.462446 4.184152 2.624532 34 H 2.746416 1.088995 2.863248 4.224677 3.072346 35 H 2.167545 4.191451 3.541559 1.090542 2.755586 36 H 2.171109 4.245532 2.704403 1.092563 3.447502 37 H 2.163678 4.706014 4.018098 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780691 3.754838 39 H 3.754623 3.880247 2.130405 3.633752 4.938845 40 H 5.160709 5.067989 3.424296 5.641647 6.474515 41 H 5.625669 5.706039 3.422494 5.392155 7.024245 42 H 4.987938 2.864165 3.752771 6.272067 5.569089 43 H 4.950316 5.421674 7.181544 5.813789 3.495957 44 H 6.467528 4.458257 4.880714 7.254564 7.021154 45 H 6.338567 6.920601 8.607333 6.861678 4.845970 46 H 4.582868 5.062892 6.147765 4.727678 3.726419 47 H 8.289247 8.742244 10.415551 8.629916 6.866064 48 H 7.054411 7.379947 8.513130 7.064584 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796695 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512187 4.146594 6.838999 4.231628 4.779682 22 C 6.655549 7.280626 1.367524 8.010969 8.550803 23 C 2.364913 2.384077 8.635270 1.385968 1.384972 24 C 7.900538 7.769766 1.475712 9.254056 9.142607 25 C 4.684379 4.172354 7.311618 5.295844 4.835204 26 C 9.124106 9.134299 2.510020 10.489382 10.501546 27 C 8.073709 7.529186 2.484021 9.380176 8.907310 28 C 10.313388 10.123053 3.780481 11.671356 11.503164 29 C 9.392491 8.694718 3.763646 10.680738 10.061189 30 C 10.434972 9.928165 4.269690 11.759692 11.305399 31 C 11.782704 11.147541 5.704853 13.092407 12.514311 32 H 2.751631 3.851084 4.310076 3.981721 4.821308 33 H 4.138234 4.472326 3.619673 5.461277 5.724293 34 H 2.923687 4.160112 4.698735 4.202659 5.157698 35 H 4.564427 3.834087 4.110042 5.586309 4.990226 36 H 3.375768 3.006448 5.356515 4.162730 3.855260 37 H 4.557373 4.631745 4.321670 5.525825 5.585495 38 H 3.997463 2.872396 4.913054 5.045466 4.186750 39 H 3.350796 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865429 8.647418 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413415 4.633221 7.090511 4.059949 5.146699 43 H 7.572835 8.317695 2.212357 8.917993 9.575034 44 H 5.568852 4.711388 8.037547 6.063848 5.265436 45 H 9.262026 9.535378 2.740327 10.627913 10.875469 46 H 7.296754 6.558382 2.673252 8.561057 7.928149 47 H 11.252750 11.158060 4.654798 12.618374 12.535888 48 H 9.717823 8.765435 4.630818 10.952222 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793409 8.844270 0.000000 24 C 7.842937 2.537896 9.783399 0.000000 25 C 2.091282 7.716046 5.337608 8.015689 0.000000 26 C 8.968601 3.031572 11.090637 1.400532 9.218917 27 C 7.911833 3.763490 9.721586 1.400280 7.722776 28 C 9.999051 4.411665 12.189179 2.421699 10.037913 29 C 9.059610 4.946481 10.951932 2.422017 8.678015 30 C 10.040994 5.207938 12.127686 2.794163 9.793594 31 C 11.272988 6.619145 13.399380 4.229348 10.874172 32 H 4.832718 4.221108 4.846575 5.693976 5.970461 33 H 3.238962 3.841553 6.110553 4.617380 3.884533 34 H 2.644532 4.519190 5.146455 5.957286 4.136236 35 H 6.343413 4.880604 5.735327 4.918554 6.513547 36 H 6.019887 5.791776 4.337554 6.413326 6.495709 37 H 6.910554 4.657026 5.955676 5.393441 7.551912 38 H 3.704680 5.656233 5.087381 5.588689 3.184517 39 H 4.595923 7.261570 3.369160 7.389748 4.182954 40 H 4.722125 8.516187 2.161388 9.973696 6.026400 41 H 5.584122 9.420608 2.144251 9.811958 5.309031 42 H 1.080325 6.935560 4.875510 8.213567 3.150642 43 H 7.626830 1.079885 9.814520 2.942679 8.520628 44 H 3.135540 8.553140 5.900926 8.605762 1.080410 45 H 9.184278 2.744566 11.344298 2.162199 9.659362 46 H 7.222059 4.025511 8.807305 2.146579 6.913855 47 H 10.899188 5.074819 13.184701 3.404353 11.000452 48 H 9.326995 5.884775 11.093183 3.404988 8.707463 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149326 8.073745 7.527794 8.391041 33 H 5.757500 4.828279 6.832137 6.066868 6.965465 34 H 7.023439 6.362553 8.230706 7.672639 8.517369 35 H 6.212374 4.762239 7.163732 5.942806 7.048778 36 H 7.669818 6.423022 8.738876 7.661699 8.736508 37 H 6.492509 5.654627 7.606947 6.901254 7.786388 38 H 6.948162 5.177816 7.789830 6.254158 7.489427 39 H 8.782785 6.971156 9.663787 8.044023 9.336553 40 H 11.151007 10.207383 12.381714 11.535203 12.558745 41 H 11.193702 9.449226 12.122562 10.524484 11.819390 42 H 9.270900 8.448473 10.383538 9.653865 10.558178 43 H 2.929466 4.299340 4.257898 5.300041 5.282892 44 H 9.812743 8.162310 10.524458 8.998445 10.153269 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279850 3.311402 0.000000 34 H 9.881674 2.593492 1.778245 0.000000 35 H 8.298123 3.058454 4.283804 4.731120 0.000000 36 H 10.024206 2.492586 4.743928 4.530572 1.775881 37 H 9.105283 2.474358 4.898120 4.856638 1.774419 38 H 8.656437 4.034876 2.572678 3.479114 3.481539 39 H 10.486959 4.307000 4.508513 4.617253 3.520157 40 H 13.918173 4.511768 6.141405 4.678059 6.461824 41 H 12.964744 5.797308 6.571437 6.157508 5.546182 42 H 11.838412 4.756436 3.632058 2.540604 6.742303 43 H 6.622807 5.156436 4.671910 5.293434 5.938707 44 H 11.138674 6.907502 4.774803 5.187902 7.120410 45 H 4.583630 6.828217 6.012140 7.076308 6.644650 46 H 4.597356 5.589821 4.283310 5.827598 3.960660 47 H 2.675805 8.947588 7.746690 9.088714 8.163811 48 H 2.675812 8.059963 6.517641 8.175712 6.188108 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815713 0.000000 39 H 3.152546 4.691468 2.393583 0.000000 40 H 4.970545 6.179393 6.022936 4.948347 0.000000 41 H 4.520236 6.286867 4.733698 2.493945 4.298062 42 H 6.245949 7.042920 4.522054 5.254032 4.318818 43 H 6.830357 5.623639 6.644718 8.319399 9.355936 44 H 7.183432 8.308052 3.708363 4.557550 6.825327 45 H 7.949732 6.655183 7.500095 9.294504 11.201772 46 H 5.631536 5.100181 4.219267 5.944300 9.440570 47 H 9.706805 8.492907 8.836089 10.724624 13.291472 48 H 7.932113 7.348961 6.309570 8.009287 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041860 0.000000 43 H 10.463811 7.606613 0.000000 44 H 5.539619 4.166564 9.360707 0.000000 45 H 11.637219 9.364676 2.295262 10.334916 0.000000 46 H 8.426095 7.827951 4.765975 7.323312 4.294920 47 H 13.175581 11.237073 4.714669 11.497252 2.454834 48 H 10.460049 10.014822 6.315973 8.904685 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293725889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872556724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3031 1641. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3362 453. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000003494 -0.000002295 2 9 0.000000319 -0.000002283 -0.000000375 3 9 -0.000000440 0.000001967 0.000000420 4 8 -0.000000178 0.000001602 0.000000637 5 7 0.000000301 -0.000000847 0.000003364 6 7 0.000000064 -0.000000551 -0.000001716 7 7 -0.000000230 0.000000293 0.000004171 8 7 0.000000126 -0.000000432 0.000005718 9 7 -0.000000260 0.000002030 -0.000000507 10 6 -0.000000047 0.000000138 0.000000209 11 6 0.000000055 -0.000000396 -0.000001885 12 6 0.000000276 -0.000001343 0.000001474 13 6 -0.000000194 0.000000663 0.000000313 14 6 -0.000000242 0.000001162 -0.000003025 15 6 0.000000111 -0.000000994 -0.000001731 16 6 0.000000180 -0.000000601 -0.000000149 17 6 -0.000000427 0.000002440 0.000000618 18 6 0.000000226 -0.000001464 -0.000001737 19 6 -0.000000067 -0.000000194 -0.000000054 20 6 -0.000000485 0.000002882 0.000000657 21 6 0.000000595 -0.000001750 0.000003959 22 6 0.000000518 -0.000003308 -0.000002187 23 6 -0.000000104 0.000001570 0.000000541 24 6 0.000000073 -0.000000824 -0.000001585 25 6 0.000000060 0.000000644 0.000005656 26 6 0.000000276 -0.000001801 -0.000002044 27 6 -0.000000160 0.000000900 -0.000000798 28 6 0.000000168 -0.000001041 -0.000001951 29 6 -0.000000153 0.000001631 -0.000000505 30 6 -0.000000018 0.000000688 -0.000000996 31 6 -0.000000544 0.000001133 -0.000000800 32 1 0.000000202 -0.000001376 -0.000002183 33 1 0.000000282 -0.000001484 0.000001593 34 1 0.000000520 -0.000002549 0.000001088 35 1 -0.000000433 0.000002173 -0.000002748 36 1 -0.000000360 0.000001733 -0.000003031 37 1 -0.000000197 0.000000698 -0.000004440 38 1 -0.000000299 0.000001747 0.000001931 39 1 -0.000000585 0.000003420 0.000000810 40 1 0.000000227 -0.000001195 -0.000000184 41 1 -0.000000717 0.000004218 0.000000946 42 1 0.000000604 -0.000002777 0.000003733 43 1 0.000000714 -0.000004364 -0.000002323 44 1 -0.000000175 0.000001662 0.000006561 45 1 0.000000470 -0.000003086 -0.000002586 46 1 -0.000000318 0.000001672 -0.000000462 47 1 0.000000245 -0.000001837 -0.000002137 48 1 -0.000000534 0.000002927 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000083 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 100 138 139 178 DE= 2.86D-11 DEPred=-1.81D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00303 0.00425 0.00469 0.00528 0.00649 Eigenvalues --- 0.00977 0.01068 0.01198 0.01552 0.01712 Eigenvalues --- 0.01780 0.01875 0.01998 0.02103 0.02116 Eigenvalues --- 0.02152 0.02166 0.02198 0.02202 0.02214 Eigenvalues --- 0.02228 0.02245 0.02259 0.02269 0.02283 Eigenvalues --- 0.02287 0.02320 0.02334 0.02410 0.02465 Eigenvalues --- 0.02541 0.02725 0.03465 0.03988 0.04690 Eigenvalues --- 0.04981 0.05305 0.05550 0.05612 0.05662 Eigenvalues --- 0.05838 0.06077 0.06779 0.07000 0.07114 Eigenvalues --- 0.08148 0.08470 0.08582 0.09361 0.12473 Eigenvalues --- 0.14567 0.15328 0.15739 0.15949 0.15958 Eigenvalues --- 0.15996 0.16000 0.16008 0.16014 0.16016 Eigenvalues --- 0.16048 0.16105 0.16284 0.16544 0.17334 Eigenvalues --- 0.18476 0.19567 0.21844 0.22065 0.22314 Eigenvalues --- 0.22921 0.23107 0.23254 0.23996 0.24243 Eigenvalues --- 0.24596 0.24853 0.25000 0.25085 0.25340 Eigenvalues --- 0.25881 0.26252 0.26672 0.27491 0.27845 Eigenvalues --- 0.29066 0.29745 0.30170 0.31887 0.32343 Eigenvalues --- 0.32832 0.33792 0.34510 0.34551 0.34605 Eigenvalues --- 0.34659 0.34923 0.35092 0.35227 0.35449 Eigenvalues --- 0.35496 0.35549 0.35622 0.35650 0.35722 Eigenvalues --- 0.35775 0.36019 0.36072 0.36317 0.37458 Eigenvalues --- 0.39588 0.40794 0.42199 0.42617 0.43144 Eigenvalues --- 0.43652 0.44044 0.45766 0.46154 0.46686 Eigenvalues --- 0.46875 0.47205 0.47634 0.47769 0.48032 Eigenvalues --- 0.48901 0.50274 0.50418 0.52224 0.52441 Eigenvalues --- 0.53563 0.54951 0.56263 0.61132 0.62839 Eigenvalues --- 0.66024 0.82980 1.32006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.26053627D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03294360D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.956584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701319 2.596188 2 9 0 -3.549687 -0.999812 1.766530 3 9 0 -6.991863 -0.956881 -1.398974 4 8 0 -0.814837 0.236488 -1.265651 5 7 0 -2.119188 2.019128 0.700684 6 7 0 1.555772 -1.052688 0.249860 7 7 0 -1.848941 2.725764 -0.421588 8 7 0 -3.658764 3.572151 0.623523 9 7 0 8.633158 0.990306 -1.670471 10 6 0 -1.514151 -0.222365 -0.134590 11 6 0 -0.878716 -1.580852 0.288811 12 6 0 -1.367181 0.817518 1.004021 13 6 0 -2.998765 -0.433022 -0.467692 14 6 0 -0.818944 -2.561849 -0.886573 15 6 0 0.489498 -1.408399 0.897810 16 6 0 -3.943044 -0.806087 0.487342 17 6 0 -3.470918 -0.247495 -1.767020 18 6 0 2.659023 -0.984270 1.074834 19 6 0 -5.286138 -0.988408 0.208165 20 6 0 -4.810075 -0.419805 -2.100274 21 6 0 -3.203780 2.529761 1.300534 22 6 0 2.417580 -1.300380 2.383231 23 6 0 -5.695400 -0.787358 -1.100648 24 6 0 3.954074 -0.573987 0.498435 25 6 0 -2.799276 3.644589 -0.421962 26 6 0 5.152259 -0.726565 1.207350 27 6 0 3.990509 -0.017036 -0.785801 28 6 0 6.357690 -0.323869 0.655589 29 6 0 5.190544 0.387162 -1.349132 30 6 0 6.379753 0.236117 -0.627245 31 6 0 7.625953 0.652932 -1.204315 32 1 0 -1.530207 -1.997642 1.061665 33 1 0 -0.313029 1.081606 1.107512 34 1 0 -1.735197 0.429376 1.952610 35 1 0 -0.160316 -2.178855 -1.666834 36 1 0 -1.815096 -2.714637 -1.308512 37 1 0 -0.436388 -3.527066 -0.546712 38 1 0 -1.012716 1.183295 -1.366104 39 1 0 -2.758112 0.033323 -2.532453 40 1 0 -5.983040 -1.274868 0.985304 41 1 0 -5.163981 -0.273351 -3.113408 42 1 0 -3.613122 2.120643 2.212764 43 1 0 3.102494 -1.307205 3.218095 44 1 0 -2.866909 4.390559 -1.200577 45 1 0 5.152769 -1.174182 2.194903 46 1 0 3.064226 0.097097 -1.336128 47 1 0 7.280695 -0.446795 1.210500 48 1 0 5.210205 0.820049 -2.342822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599894 4.266376 6.292659 0.000000 5 N 5.073726 3.506616 6.083433 2.957298 0.000000 6 N 2.560114 5.326237 8.705739 3.094921 4.810886 7 N 5.960638 4.643309 6.400532 2.824590 1.353463 8 N 7.159222 4.713937 5.975967 4.773212 2.188179 9 N 9.348039 12.813870 15.748222 9.486660 11.058652 10 C 3.851062 2.891728 5.669524 1.406729 2.467397 11 C 2.834487 3.107306 6.372481 2.392312 3.829918 12 C 3.663054 2.940653 6.368667 2.407092 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855136 14 C 3.920873 4.115322 6.398703 2.823899 5.019499 15 C 1.745048 4.151703 7.838995 3.014549 4.311849 16 C 5.234233 1.352251 3.588345 3.734385 3.369542 17 C 6.251300 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247140 9.962935 4.363006 5.656119 19 C 6.542562 2.333216 2.343797 4.864673 4.395160 20 C 7.400013 4.108183 2.353820 4.133915 4.586354 21 C 5.942853 3.576966 5.813225 4.189445 1.340487 22 C 1.715562 6.006575 10.146954 5.111245 5.867910 23 C 7.497676 3.587469 1.341101 4.989527 4.889832 24 C 3.981617 7.622062 11.115768 5.148920 6.606789 25 C 7.097820 5.188745 6.301259 4.032985 2.089253 26 C 4.705641 8.724174 12.422788 6.530654 7.789062 27 C 4.968937 8.020898 11.039556 4.835895 6.609387 28 C 6.079627 9.992358 13.521556 7.446496 8.794835 29 C 6.287200 9.382040 12.256425 6.007850 7.765129 30 C 6.759446 10.288414 13.446893 7.222859 8.784903 31 C 8.190483 11.681285 14.707479 8.451279 10.023137 32 H 2.775280 2.360255 6.080099 3.304465 4.075740 33 H 3.334524 3.904172 7.419212 2.568645 2.075251 34 H 3.346032 2.317235 6.386498 3.352831 2.059631 35 H 4.387965 4.966484 6.945141 2.534408 5.202440 36 H 4.787587 3.924961 5.467797 3.116327 5.151493 37 H 3.827549 4.629334 7.092704 3.850252 5.928582 38 H 5.212922 4.584275 6.350719 0.972466 2.488877 39 H 6.458438 4.491683 4.493320 2.328601 3.847703 40 H 6.948975 2.570443 2.608375 5.836208 5.085349 41 H 8.352831 5.191097 2.597624 4.752809 5.391987 42 H 5.822921 3.152838 5.825092 4.845597 2.128035 43 H 2.452447 6.815647 11.105678 6.150809 6.683398 44 H 8.043876 6.190801 6.756458 4.633740 3.130106 45 H 4.439304 8.714737 12.667093 7.041146 8.081539 46 H 4.898187 7.387391 10.111367 3.882206 5.891569 47 H 6.780266 10.858737 14.518107 8.493282 9.731315 48 H 7.108247 9.845526 12.366842 6.148330 8.026252 6 7 8 9 10 6 N 0.000000 7 N 5.130264 0.000000 8 N 6.979982 2.254793 0.000000 9 N 7.612548 10.697939 12.767916 0.000000 10 C 3.203383 2.980926 4.424077 10.334281 0.000000 11 C 2.491427 4.471348 5.864652 10.046163 1.558375 12 C 3.551068 2.430197 3.603350 10.353238 1.548997 13 C 4.652169 3.361867 4.203304 11.780244 1.536037 14 C 3.034522 5.407028 6.926104 10.127908 2.553815 15 C 1.297424 4.929545 6.487618 8.869557 2.546986 16 C 5.509464 4.205401 4.389571 12.885808 2.574307 17 C 5.475742 3.644347 4.509954 12.167584 2.548410 18 C 1.379284 6.027053 7.802505 6.864834 4.411189 19 C 6.842340 5.099607 4.859997 14.184195 3.864220 20 C 6.815254 4.634751 4.967928 13.523818 3.842657 21 C 6.049065 2.199934 1.323606 12.300808 3.533925 22 C 2.314160 6.502311 7.984992 7.766154 4.791665 23 C 7.380634 5.253418 5.111358 14.449649 4.328432 24 C 2.458210 6.738678 8.669568 5.389340 5.515962 25 C 6.440668 1.321884 1.355362 11.802734 4.085030 26 C 3.736022 7.974260 9.821097 4.831786 6.818801 27 C 2.841323 6.461794 8.566203 4.832345 5.546848 28 C 4.873829 8.820961 10.747528 3.509326 7.912052 29 C 4.223921 7.475543 9.609671 3.509791 6.841021 30 C 5.069628 8.599537 10.652013 2.595179 7.922540 31 C 6.470770 9.730514 11.798630 1.159993 9.244023 32 H 3.327947 4.961068 5.978739 10.940127 2.140769 33 H 2.963645 2.720373 4.198929 9.368019 2.164682 34 H 3.990783 3.305019 3.917093 10.997461 2.197734 35 H 2.808368 5.334546 7.110481 9.347127 2.829927 36 H 4.068581 5.512326 6.830489 11.091601 2.771295 37 H 3.275023 6.411618 7.883657 10.194418 3.500352 38 H 3.769362 1.992634 4.082502 9.652604 1.934927 39 H 5.246931 3.539997 4.826455 11.463850 2.713404 40 H 7.577858 5.922431 5.387647 15.027222 4.725769 41 H 7.554735 5.218244 5.569400 13.929821 4.711392 42 H 6.374990 3.227742 2.152822 12.896843 3.924977 43 H 3.356717 7.350432 8.732384 7.730775 5.807821 44 H 7.161901 2.101101 2.150388 12.001419 4.923957 45 H 4.091007 8.430868 10.131141 5.633758 7.126030 46 H 2.472407 5.646723 7.817597 5.650010 4.744184 47 H 5.836495 9.801994 11.669115 3.492050 8.899941 48 H 4.856339 7.560055 9.748430 3.492513 7.154011 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166983 3.088385 1.393891 3.838013 4.492070 17 C 3.567042 3.638492 1.394848 3.628275 4.912627 18 C 3.672784 4.411550 5.890146 4.293265 2.217670 19 C 4.447793 4.387822 2.448942 4.861069 5.831808 20 C 4.744612 4.798035 2.438513 4.689408 6.168574 21 C 4.829766 2.528396 3.456405 6.032857 5.414018 22 C 3.915461 4.551059 6.181979 4.770536 2.436318 23 C 5.075497 5.073335 2.792495 5.193694 6.529356 24 C 4.941010 5.523374 7.021057 5.352714 3.585949 25 C 5.612396 3.475148 4.082744 6.531267 6.171752 26 C 6.160048 6.702883 8.326531 6.588479 4.722505 27 C 5.225866 5.710061 7.008865 5.442157 4.126441 28 C 7.353918 7.816509 9.424273 7.674040 5.972483 29 C 6.587249 6.980422 8.277343 6.710035 5.511135 30 C 7.538297 7.938139 9.403712 7.727684 6.302803 31 C 8.919003 9.261766 10.705444 9.041685 7.719909 32 H 1.093369 2.820466 2.635077 2.149385 2.110276 33 H 2.842350 1.091645 3.462447 4.184147 2.624528 34 H 2.746417 1.088995 2.863249 4.224678 3.072343 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224470 2.424238 2.713671 3.780688 3.754841 39 H 3.754626 3.880244 2.130405 3.633759 4.938850 40 H 5.160703 5.067996 3.424296 5.641642 6.474507 41 H 5.625668 5.706040 3.422494 5.392157 7.024246 42 H 4.987950 2.864166 3.752797 6.272085 5.569088 43 H 4.950316 5.421676 7.181545 5.813786 3.495956 44 H 6.467530 4.458258 4.880721 7.254567 7.021155 45 H 6.338563 6.920608 8.607336 6.861667 4.845967 46 H 4.582874 5.062872 6.147769 4.727695 3.726421 47 H 8.289245 8.742247 10.415556 8.629908 6.866062 48 H 7.054416 7.379931 8.513136 7.064597 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630550 6.796701 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135562 2.424631 0.000000 21 C 3.512218 4.146613 6.838991 4.231666 4.779709 22 C 6.655544 7.280629 1.367524 8.010963 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769774 1.475712 9.254055 9.142613 25 C 4.684396 4.172362 7.311618 5.295867 4.835220 26 C 9.124105 9.134307 2.510020 10.489379 10.501552 27 C 8.073709 7.529196 2.484021 9.380177 8.907320 28 C 10.313388 10.123062 3.780481 11.671356 11.503172 29 C 9.392492 8.694730 3.763646 10.680741 10.061202 30 C 10.434972 9.928176 4.269690 11.759694 11.305411 31 C 11.782705 11.147554 5.704853 13.092410 12.514325 32 H 2.751624 3.851081 4.310074 3.981713 4.821304 33 H 4.138237 4.472326 3.619669 5.461281 5.724295 34 H 2.923691 4.160111 4.698729 4.202664 5.157699 35 H 4.564427 3.834093 4.110043 5.586308 4.990229 36 H 3.375769 3.006454 5.356515 4.162729 3.855262 37 H 4.557371 4.631750 4.321666 5.525821 5.585496 38 H 3.997465 2.872394 4.913062 5.045469 4.186750 39 H 3.350796 1.082977 6.587364 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413456 4.633247 7.090499 4.060000 5.146734 43 H 7.572829 8.317698 2.212357 8.917986 9.575035 44 H 5.568866 4.711394 8.037550 6.063869 5.265449 45 H 9.262023 9.535384 2.740326 10.627908 10.875472 46 H 7.296754 6.558392 2.673253 8.561060 7.928161 47 H 11.252750 11.158069 4.654797 12.618372 12.535896 48 H 9.717825 8.765449 4.630818 10.952227 10.099608 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793446 8.844267 0.000000 24 C 7.842925 2.537896 9.783401 0.000000 25 C 2.091282 7.716050 5.337631 8.015688 0.000000 26 C 8.968597 3.031572 11.090638 1.400532 9.218924 27 C 7.911811 3.763488 9.721593 1.400280 7.722763 28 C 9.999043 4.411665 12.189182 2.421699 10.037918 29 C 9.059587 4.946479 10.951941 2.422017 8.678001 30 C 10.040978 5.207937 12.127693 2.794163 9.793590 31 C 11.272971 6.619143 13.399389 4.229348 10.874166 32 H 4.832730 4.221106 4.846567 5.693976 5.970466 33 H 3.238958 3.841555 6.110557 4.617373 3.884533 34 H 2.644532 4.519187 5.146458 5.957279 4.136236 35 H 6.343422 4.880604 5.735327 4.918557 6.513549 36 H 6.019906 5.791773 4.337553 6.413327 6.495717 37 H 6.910566 4.657020 5.955673 5.393438 7.551917 38 H 3.704684 5.656243 5.087383 5.588698 3.184520 39 H 4.595934 7.261577 3.369160 7.389760 4.182955 40 H 4.722167 8.516177 2.161388 9.973691 6.026427 41 H 5.584148 9.420610 2.144251 9.811968 5.309045 42 H 1.080325 6.935549 4.875556 8.213551 3.150641 43 H 7.626823 1.079885 9.814516 2.942677 8.520632 44 H 3.135540 8.553146 5.900947 8.605764 1.080410 45 H 9.184279 2.744567 11.344296 2.162199 9.659377 46 H 7.222031 4.025509 8.807312 2.146580 6.913831 47 H 10.899183 5.074819 13.184704 3.404353 11.000463 48 H 9.326966 5.884773 11.093195 3.404988 8.707440 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803838 6.149328 8.073743 7.527796 8.391041 33 H 5.757502 4.828260 6.832137 6.066850 6.965456 34 H 7.023437 6.362538 8.230703 7.672625 8.517360 35 H 6.212370 4.762251 7.163730 5.942818 7.048783 36 H 7.669813 6.423032 8.738873 7.661709 8.736511 37 H 6.492497 5.654635 7.606937 6.901262 7.786387 38 H 6.948176 5.177819 7.789844 6.254162 7.489437 39 H 8.782797 6.971171 9.663801 8.044040 9.336569 40 H 11.151001 10.207382 12.381709 11.535203 12.558744 41 H 11.193711 9.449240 12.122573 10.524501 11.819406 42 H 9.270888 8.448448 10.383522 9.653838 10.558156 43 H 2.929467 4.299337 4.257897 5.300037 5.282889 44 H 9.812754 8.162299 10.524468 8.998434 10.153269 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279840 3.311403 0.000000 34 H 9.881664 2.593497 1.778245 0.000000 35 H 8.298128 3.058454 4.283797 4.731120 0.000000 36 H 10.024210 2.492585 4.743926 4.530576 1.775881 37 H 9.105283 2.474359 4.898115 4.856640 1.774419 38 H 8.656447 4.034875 2.572679 3.479114 3.481534 39 H 10.486977 4.307000 4.508510 4.617250 3.520166 40 H 13.918173 4.511758 6.141411 4.678066 6.461821 41 H 12.964762 5.797303 6.571438 6.157509 5.546186 42 H 11.838388 4.756453 3.632051 2.540604 6.742317 43 H 6.622804 5.156434 4.671914 5.293432 5.938707 44 H 11.138673 6.907505 4.774804 5.187902 7.120410 45 H 4.583630 6.828212 6.012150 7.076311 6.644641 46 H 4.597356 5.589826 4.283280 5.827578 3.960681 47 H 2.675805 8.947584 7.746694 9.088714 8.163806 48 H 2.675812 8.059967 6.517617 8.175694 6.188125 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815710 0.000000 39 H 3.152553 4.691475 2.393578 0.000000 40 H 4.970541 6.179386 6.022940 4.948347 0.000000 41 H 4.520239 6.286869 4.733697 2.493945 4.298062 42 H 6.245976 7.042938 4.522060 5.254049 4.318874 43 H 6.830354 5.623633 6.644729 8.319406 9.355925 44 H 7.183438 8.308054 3.708366 4.557548 6.825351 45 H 7.949720 6.655163 7.500111 9.294514 11.201763 46 H 5.631553 5.100199 4.219263 5.944315 9.440570 47 H 9.706799 8.492893 8.836105 10.724638 13.291467 48 H 7.932128 7.348975 6.309570 8.009305 11.863972 41 42 43 44 45 41 H 0.000000 42 H 6.041893 0.000000 43 H 10.463813 7.606598 0.000000 44 H 5.539631 4.166563 9.360714 0.000000 45 H 11.637224 9.364670 2.295266 10.334934 0.000000 46 H 8.426111 7.827921 4.765971 7.323289 4.294920 47 H 13.175592 11.237061 4.714670 11.497268 2.454834 48 H 10.460069 10.014790 6.315969 8.904664 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9284223173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8863054751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1512 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3340 2932. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000532 -0.000003445 -0.000002293 2 9 0.000000421 -0.000002271 -0.000000384 3 9 -0.000000301 0.000002053 0.000000477 4 8 -0.000000290 0.000001741 0.000000643 5 7 0.000000045 -0.000001014 0.000003282 6 7 0.000000021 -0.000000363 -0.000001552 7 7 0.000000261 0.000000911 0.000004157 8 7 0.000000393 -0.000001114 0.000005523 9 7 -0.000000504 0.000001825 -0.000000593 10 6 -0.000000005 0.000000192 0.000000115 11 6 0.000000052 -0.000000452 -0.000001739 12 6 0.000000348 -0.000001304 0.000001531 13 6 -0.000000078 0.000000701 0.000000193 14 6 -0.000000277 0.000001154 -0.000003097 15 6 0.000000207 -0.000001318 -0.000001880 16 6 0.000000100 -0.000000555 0.000000060 17 6 -0.000000407 0.000002351 0.000000547 18 6 0.000000250 -0.000001529 -0.000001821 19 6 0.000000032 -0.000000130 0.000000046 20 6 -0.000000491 0.000002854 0.000000674 21 6 0.000000202 -0.000001630 0.000004354 22 6 0.000000527 -0.000003202 -0.000002154 23 6 -0.000000322 0.000001576 0.000000336 24 6 0.000000121 -0.000000794 -0.000001539 25 6 -0.000000065 0.000000691 0.000005474 26 6 0.000000231 -0.000001695 -0.000002023 27 6 -0.000000200 0.000000828 -0.000000831 28 6 0.000000084 -0.000001114 -0.000001554 29 6 -0.000000459 0.000001547 -0.000000629 30 6 -0.000000260 0.000000547 -0.000001034 31 6 0.000000204 0.000001582 -0.000000845 32 1 0.000000146 -0.000001393 -0.000002139 33 1 0.000000306 -0.000001457 0.000001635 34 1 0.000000425 -0.000002593 0.000001091 35 1 -0.000000441 0.000002169 -0.000002697 36 1 -0.000000381 0.000001743 -0.000003045 37 1 -0.000000222 0.000000706 -0.000004426 38 1 -0.000000275 0.000001797 0.000001890 39 1 -0.000000566 0.000003345 0.000000780 40 1 0.000000196 -0.000001145 -0.000000179 41 1 -0.000000720 0.000004221 0.000000956 42 1 0.000000510 -0.000002929 0.000003714 43 1 0.000000717 -0.000004347 -0.000002317 44 1 -0.000000115 0.000001613 0.000006565 45 1 0.000000484 -0.000003028 -0.000002614 46 1 -0.000000269 0.000001591 -0.000000468 47 1 0.000000311 -0.000001787 -0.000002134 48 1 -0.000000477 0.000002871 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000128 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 100 138 139 179 DE= -2.96D-11 DEPred=-1.96D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00303 0.00329 0.00470 0.00487 0.00619 Eigenvalues --- 0.01034 0.01089 0.01206 0.01552 0.01624 Eigenvalues --- 0.01786 0.01881 0.01998 0.02102 0.02121 Eigenvalues --- 0.02152 0.02166 0.02199 0.02205 0.02214 Eigenvalues --- 0.02227 0.02246 0.02258 0.02267 0.02280 Eigenvalues --- 0.02286 0.02323 0.02328 0.02453 0.02459 Eigenvalues --- 0.02535 0.02719 0.03378 0.03981 0.04895 Eigenvalues --- 0.04972 0.05328 0.05550 0.05613 0.05658 Eigenvalues --- 0.05847 0.06043 0.06758 0.06974 0.07088 Eigenvalues --- 0.08124 0.08469 0.08588 0.09362 0.12426 Eigenvalues --- 0.14561 0.15359 0.15743 0.15939 0.15956 Eigenvalues --- 0.15996 0.16000 0.16008 0.16014 0.16016 Eigenvalues --- 0.16048 0.16103 0.16270 0.16540 0.17291 Eigenvalues --- 0.18428 0.19550 0.21877 0.22090 0.22217 Eigenvalues --- 0.22924 0.23041 0.23251 0.23975 0.24253 Eigenvalues --- 0.24584 0.24870 0.24969 0.25045 0.25316 Eigenvalues --- 0.25879 0.26174 0.26639 0.27469 0.27824 Eigenvalues --- 0.29072 0.29759 0.30171 0.31897 0.32330 Eigenvalues --- 0.32819 0.33784 0.34511 0.34556 0.34606 Eigenvalues --- 0.34661 0.34932 0.35092 0.35222 0.35449 Eigenvalues --- 0.35497 0.35548 0.35622 0.35650 0.35723 Eigenvalues --- 0.35776 0.36018 0.36072 0.36317 0.37480 Eigenvalues --- 0.39587 0.40767 0.42234 0.42617 0.43138 Eigenvalues --- 0.43629 0.44063 0.45887 0.46244 0.46705 Eigenvalues --- 0.46890 0.47228 0.47640 0.47770 0.48033 Eigenvalues --- 0.48906 0.50337 0.50517 0.52252 0.52488 Eigenvalues --- 0.53578 0.54950 0.56264 0.61130 0.62871 Eigenvalues --- 0.66072 0.83028 1.32023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.54596863D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03420724D-03 Quartic linear search produced a step of -0.21179. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83770 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 -0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 -0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94867 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 0.00000 0.00000 1.92579 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 -0.00000 0.00000 2.06018 A44 2.09042 0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 0.00000 2.08398 A62 2.13096 0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A73 2.07772 -0.00000 -0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 -0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 -0.00000 0.00000 0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00000 0.00001 3.13895 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 0.00000 0.00000 0.00000 0.00000 -2.84314 D6 -0.75740 0.00000 0.00000 0.00001 0.00001 -0.75739 D7 1.35579 -0.00000 0.00000 0.00000 0.00000 1.35580 D8 3.03744 -0.00000 -0.00000 0.00001 0.00001 3.03745 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 -0.00000 -0.00000 -0.00000 -0.00000 -1.02795 D11 1.05840 -0.00000 -0.00000 0.00000 0.00000 1.05840 D12 3.12153 -0.00000 -0.00000 0.00000 0.00000 3.12153 D13 1.97336 -0.00000 -0.00000 0.00002 0.00001 1.97337 D14 -2.22348 -0.00000 -0.00000 0.00002 0.00002 -2.22346 D15 -0.16035 -0.00000 -0.00000 0.00002 0.00002 -0.16033 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 -0.00000 -0.00000 -0.00000 -0.00000 3.13212 D18 -3.02902 0.00000 0.00000 -0.00001 -0.00001 -3.02903 D19 0.11911 -0.00000 0.00000 -0.00002 -0.00002 0.11909 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 -0.00000 -0.00000 -0.00000 -0.00001 -3.13799 D22 0.00217 -0.00000 -0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 0.00000 -0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 -0.00000 -0.00000 -0.00000 0.01436 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 0.00000 -0.00000 0.00000 0.00000 -0.00842 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 -0.00000 -0.00000 -0.00001 -0.92114 D31 1.25055 -0.00000 -0.00000 -0.00001 -0.00001 1.25054 D32 -2.98698 -0.00000 -0.00000 -0.00000 -0.00001 -2.98699 D33 -2.99194 -0.00000 -0.00000 -0.00001 -0.00001 -2.99195 D34 -0.82026 -0.00000 -0.00000 -0.00001 -0.00001 -0.82027 D35 1.22539 -0.00000 -0.00000 -0.00001 -0.00001 1.22538 D36 1.17490 0.00000 -0.00000 -0.00000 -0.00000 1.17489 D37 -2.93661 0.00000 -0.00000 -0.00000 -0.00001 -2.93662 D38 -0.89096 0.00000 -0.00000 -0.00000 -0.00000 -0.89096 D39 1.23017 0.00000 0.00000 -0.00001 -0.00001 1.23017 D40 -0.85398 -0.00000 0.00000 -0.00001 -0.00001 -0.85398 D41 -2.96117 -0.00000 0.00000 -0.00001 -0.00001 -2.96118 D42 -2.99822 0.00000 0.00000 -0.00001 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 -0.00001 -0.00001 1.20081 D44 -0.90638 -0.00000 0.00000 -0.00001 -0.00001 -0.90638 D45 -0.88802 0.00000 0.00000 -0.00001 -0.00001 -0.88802 D46 -2.97217 0.00000 0.00000 -0.00001 -0.00001 -2.97217 D47 1.20383 -0.00000 0.00000 -0.00001 -0.00001 1.20382 D48 -3.07151 0.00000 0.00000 -0.00001 -0.00001 -3.07152 D49 0.06364 0.00000 0.00000 -0.00001 -0.00001 0.06363 D50 1.14881 -0.00000 0.00000 -0.00001 -0.00001 1.14880 D51 -1.99922 -0.00000 0.00000 -0.00001 -0.00001 -1.99923 D52 -0.96988 0.00000 0.00000 -0.00001 -0.00001 -0.96989 D53 2.16527 0.00000 0.00000 -0.00001 -0.00001 2.16526 D54 1.11856 -0.00000 0.00000 -0.00001 -0.00000 1.11855 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 0.00000 0.00000 -0.00000 -0.00000 -1.07253 D58 3.10829 0.00000 0.00000 -0.00000 -0.00000 3.10828 D59 1.02060 0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 -0.00001 -0.00001 -3.12415 D61 1.05667 -0.00000 0.00000 -0.00001 -0.00001 1.05666 D62 -1.03102 -0.00000 0.00000 -0.00001 -0.00000 -1.03102 D63 1.93000 -0.00000 -0.00000 -0.00002 -0.00002 1.92998 D64 -1.22226 -0.00000 0.00000 -0.00002 -0.00001 -1.22227 D65 -2.17097 -0.00000 -0.00000 -0.00002 -0.00002 -2.17099 D66 0.95996 -0.00000 0.00000 -0.00002 -0.00002 0.95995 D67 -0.10475 -0.00000 -0.00000 -0.00002 -0.00002 -0.10477 D68 3.02618 -0.00000 0.00000 -0.00002 -0.00001 3.02616 D69 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D70 3.13089 -0.00000 -0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 0.00000 -0.00000 0.00000 0.00000 -3.13993 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 -0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 -0.00000 0.00000 3.13045 D88 0.00409 -0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 -0.00000 -0.00000 0.00000 -0.00000 -2.92633 D90 0.21689 -0.00000 -0.00000 0.00000 -0.00000 0.21689 D91 0.22993 -0.00000 -0.00000 0.00000 -0.00000 0.22993 D92 -2.91003 -0.00000 -0.00000 0.00000 -0.00000 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 0.00000 0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 -0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000020 0.000004 NO Predicted change in Energy=-1.676021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701287 2.596199 2 9 0 -3.549691 -0.999848 1.766519 3 9 0 -6.991858 -0.956876 -1.398994 4 8 0 -0.814832 0.236494 -1.265638 5 7 0 -2.119201 2.019122 0.700693 6 7 0 1.555775 -1.052694 0.249862 7 7 0 -1.848941 2.725766 -0.421571 8 7 0 -3.658768 3.572154 0.623533 9 7 0 8.633158 0.990281 -1.670496 10 6 0 -1.514151 -0.222366 -0.134584 11 6 0 -0.878713 -1.580853 0.288816 12 6 0 -1.367197 0.817512 1.004034 13 6 0 -2.998763 -0.433025 -0.467694 14 6 0 -0.818938 -2.561846 -0.886571 15 6 0 0.489500 -1.408394 0.897815 16 6 0 -3.943044 -0.806107 0.487332 17 6 0 -3.470912 -0.247481 -1.767020 18 6 0 2.659024 -0.984261 1.074837 19 6 0 -5.286137 -0.988425 0.208148 20 6 0 -4.810069 -0.419788 -2.100281 21 6 0 -3.203794 2.529757 1.300540 22 6 0 2.417580 -1.300349 2.383238 23 6 0 -5.695396 -0.787357 -1.100662 24 6 0 3.954076 -0.573985 0.498433 25 6 0 -2.799272 3.644596 -0.421945 26 6 0 5.152260 -0.726548 1.207353 27 6 0 3.990512 -0.017057 -0.785813 28 6 0 6.357691 -0.323858 0.655587 29 6 0 5.190547 0.387132 -1.349149 30 6 0 6.379755 0.236104 -0.627258 31 6 0 7.625955 0.652913 -1.204332 32 1 0 -1.530204 -1.997646 1.061667 33 1 0 -0.313047 1.081601 1.107545 34 1 0 -1.735228 0.429364 1.952615 35 1 0 -0.160314 -2.178846 -1.666832 36 1 0 -1.815090 -2.714639 -1.308507 37 1 0 -0.436376 -3.527062 -0.546712 38 1 0 -1.012711 1.183302 -1.366087 39 1 0 -2.758105 0.033349 -2.532447 40 1 0 -5.983041 -1.274898 0.985281 41 1 0 -5.163972 -0.273318 -3.113413 42 1 0 -3.613147 2.120634 2.212763 43 1 0 3.102491 -1.307160 3.218104 44 1 0 -2.866895 4.390571 -1.200555 45 1 0 5.152769 -1.174147 2.194914 46 1 0 3.064230 0.097062 -1.336144 47 1 0 7.280695 -0.446771 1.210502 48 1 0 5.210209 0.820000 -2.342848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599880 4.266377 6.292659 0.000000 5 N 5.073706 3.506632 6.083423 2.957296 0.000000 6 N 2.560114 5.326239 8.705741 3.094919 4.810900 7 N 5.960611 4.643327 6.400531 2.824589 1.353463 8 N 7.159203 4.713971 5.975970 4.773213 2.188179 9 N 9.348040 12.813879 15.748214 9.486655 11.058675 10 C 3.851052 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107297 6.372486 2.392312 3.829918 12 C 3.663035 2.940657 6.368658 2.407094 1.449619 13 C 5.014790 2.369920 4.133588 2.419612 2.855133 14 C 3.920884 4.115305 6.398706 2.823901 5.019498 15 C 1.745048 4.151701 7.839000 3.014543 4.311850 16 C 5.234232 1.352251 3.588345 3.734385 3.369547 17 C 6.251299 3.613608 3.610504 2.745975 3.613063 18 C 2.534346 6.247144 9.962937 4.362997 5.656124 19 C 6.542565 2.333216 2.343797 4.864673 4.395159 20 C 7.400016 4.108183 2.353820 4.133915 4.586339 21 C 5.942838 3.576995 5.813219 4.189447 1.340487 22 C 1.715562 6.006576 10.146958 5.111230 5.867898 23 C 7.497680 3.587469 1.341101 4.989528 4.889823 24 C 3.981617 7.622068 11.115768 5.148913 6.606801 25 C 7.097795 5.188773 6.301265 4.032986 2.089253 26 C 4.705642 8.724180 12.422789 6.530645 7.789067 27 C 4.968937 8.020906 11.039552 4.835892 6.609412 28 C 6.079628 9.992364 13.521556 7.446488 8.794845 29 C 6.287200 9.382050 12.256419 6.007848 7.765157 30 C 6.759447 10.288423 13.446888 7.222854 8.784923 31 C 8.190484 11.681294 14.707473 8.451275 10.023159 32 H 2.775285 2.360242 6.080109 3.304465 4.075739 33 H 3.334489 3.904170 7.419207 2.568656 2.075251 34 H 3.346027 2.317230 6.386478 3.352832 2.059630 35 H 4.387976 4.966468 6.945137 2.534407 5.202437 36 H 4.787595 3.924937 5.467800 3.116334 5.151491 37 H 3.827567 4.629317 7.092713 3.850252 5.928582 38 H 5.212901 4.584281 6.350720 0.972466 2.488874 39 H 6.458436 4.491683 4.493320 2.328601 3.847686 40 H 6.948979 2.570443 2.608375 5.836208 5.085353 41 H 8.352835 5.191097 2.597624 4.752810 5.391968 42 H 5.822913 3.152867 5.825078 4.845598 2.128035 43 H 2.452447 6.815649 11.105682 6.150792 6.683381 44 H 8.043849 6.190829 6.756470 4.633741 3.130106 45 H 4.439305 8.714741 12.667097 7.041136 8.081536 46 H 4.898186 7.387400 10.111361 3.882207 5.891603 47 H 6.780267 10.858744 14.518107 8.493273 9.731320 48 H 7.108247 9.845536 12.366834 6.148331 8.026288 6 7 8 9 10 6 N 0.000000 7 N 5.130270 0.000000 8 N 6.979994 2.254793 0.000000 9 N 7.612547 10.697949 12.767932 0.000000 10 C 3.203387 2.980927 4.424083 10.334284 0.000000 11 C 2.491426 4.471348 5.864659 10.046160 1.558375 12 C 3.551086 2.430198 3.603350 10.353263 1.548997 13 C 4.652171 3.361871 4.203314 11.780243 1.536038 14 C 3.034515 5.407029 6.926110 10.127895 2.553815 15 C 1.297424 4.929540 6.487621 8.869556 2.546984 16 C 5.509466 4.205413 4.389594 12.885810 2.574307 17 C 5.475744 3.644341 4.509950 12.167576 2.548410 18 C 1.379284 6.027046 7.802505 6.864834 4.411187 19 C 6.842342 5.099616 4.860016 14.184195 3.864220 20 C 6.815256 4.634744 4.967923 13.523807 3.842658 21 C 6.049081 2.199935 1.323606 12.300832 3.533929 22 C 2.314160 6.502288 7.984977 7.766155 4.791657 23 C 7.380637 5.253419 5.111363 14.449642 4.328433 24 C 2.458210 6.738677 8.669574 5.389341 5.515963 25 C 6.440674 1.321884 1.355362 11.802742 4.085034 26 C 3.736023 7.974251 9.821095 4.831787 6.818800 27 C 2.841322 6.461808 8.566224 4.832345 5.546852 28 C 4.873829 8.820957 10.747530 3.509327 7.912052 29 C 4.223920 7.475560 9.609694 3.509790 6.841026 30 C 5.069627 8.599544 10.652026 2.595179 7.922543 31 C 6.470769 9.730523 11.798646 1.159993 9.244026 32 H 3.327947 4.961069 5.978748 10.940126 2.140769 33 H 2.963669 2.720375 4.198925 9.368054 2.164686 34 H 3.990810 3.305019 3.917090 10.997499 2.197732 35 H 2.808362 5.334543 7.110482 9.347114 2.829925 36 H 4.068576 5.512332 6.830497 11.091589 2.771296 37 H 3.275011 6.411619 7.883664 10.194397 3.500352 38 H 3.769362 1.992633 4.082502 9.652601 1.934928 39 H 5.246932 3.539984 4.826442 11.463837 2.713404 40 H 7.577860 5.922443 5.387673 15.027224 4.725769 41 H 7.554737 5.218233 5.569386 13.929806 4.711392 42 H 6.375010 3.227743 2.152822 12.896875 3.924980 43 H 3.356717 7.350402 8.732361 7.730778 5.807812 44 H 7.161903 2.101101 2.150388 12.001418 4.923962 45 H 4.091007 8.430851 10.131130 5.633760 7.126027 46 H 2.472405 5.646749 7.817627 5.650009 4.744191 47 H 5.836496 9.801985 11.669111 3.492052 8.899940 48 H 4.856337 7.560082 9.748462 3.492511 7.154018 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528208 0.000000 14 C 1.532140 3.910887 3.075544 0.000000 15 C 1.507525 2.900563 3.870909 2.495294 0.000000 16 C 3.166980 3.088383 1.393891 3.838003 4.492071 17 C 3.567049 3.638485 1.394848 3.628284 4.912630 18 C 3.672783 4.411559 5.890146 4.293264 2.217670 19 C 4.447793 4.387817 2.448942 4.861063 5.831810 20 C 4.744620 4.798026 2.438513 4.689417 6.168578 21 C 4.829772 2.528396 3.456410 6.032861 5.414023 22 C 3.915461 4.551052 6.181976 4.770542 2.436318 23 C 5.075501 5.073328 2.792495 5.193697 6.529360 24 C 4.941009 5.523390 7.021057 5.352708 3.585949 25 C 5.612400 3.475149 4.082754 6.531272 6.171750 26 C 6.160048 6.702893 8.326531 6.588478 4.722506 27 C 5.225863 5.710088 7.008865 5.442142 4.126440 28 C 7.353918 7.816523 9.424272 7.674037 5.972483 29 C 6.587246 6.980451 8.277343 6.710019 5.511134 30 C 7.538295 7.938162 9.403712 7.727674 6.302803 31 C 8.919001 9.261790 10.705444 9.041674 7.719909 32 H 1.093369 2.820462 2.635081 2.149384 2.110277 33 H 2.842350 1.091645 3.462447 4.184152 2.624528 34 H 2.746419 1.088995 2.863238 4.224677 3.072356 35 H 2.167545 4.191450 3.541555 1.090542 2.755589 36 H 2.171108 4.245532 2.704405 1.092563 3.447502 37 H 2.163677 4.706014 4.018101 1.092474 2.726290 38 H 3.224470 2.424239 2.713674 3.780690 3.754834 39 H 3.754635 3.880237 2.130405 3.633774 4.938852 40 H 5.160701 5.067993 3.424296 5.641633 6.474509 41 H 5.625678 5.706031 3.422494 5.392171 7.024251 42 H 4.987956 2.864166 3.752798 6.272088 5.569097 43 H 4.950316 5.421665 7.181540 5.813794 3.495957 44 H 6.467534 4.458258 4.880733 7.254572 7.021150 45 H 6.338564 6.920611 8.607335 6.861672 4.845969 46 H 4.582869 5.062906 6.147770 4.727673 3.726420 47 H 8.289246 8.742258 10.415555 8.629908 6.866063 48 H 7.054412 7.379966 8.513136 7.064576 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796699 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512234 4.146604 6.838998 4.231675 4.779698 22 C 6.655545 7.280626 1.367524 8.010966 8.550804 23 C 2.364913 2.384077 8.635271 1.385968 1.384972 24 C 7.900539 7.769771 1.475712 9.254057 9.142611 25 C 4.684416 4.172360 7.311611 5.295885 4.835218 26 C 9.124107 9.134304 2.510020 10.489382 10.501550 27 C 8.073712 7.529191 2.484021 9.380178 8.907315 28 C 10.313391 10.123058 3.780481 11.671358 11.503168 29 C 9.392495 8.694724 3.763646 10.680742 10.061195 30 C 10.434975 9.928170 4.269690 11.759695 11.305404 31 C 11.782708 11.147547 5.704853 13.092411 12.514316 32 H 2.751623 3.851091 4.310076 3.981716 4.821315 33 H 4.138235 4.472326 3.619677 5.461277 5.724292 34 H 2.923679 4.160097 4.698753 4.202648 5.157681 35 H 4.564415 3.834093 4.110043 5.586297 4.990229 36 H 3.375755 3.006468 5.356513 4.162719 3.855275 37 H 4.557364 4.631761 4.321662 5.525819 5.585510 38 H 3.997470 2.872393 4.913051 5.045472 4.186749 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413467 4.633235 7.090513 4.060003 5.146718 43 H 7.572830 8.317693 2.212357 8.917989 9.575033 44 H 5.568889 4.711396 8.037537 6.063892 5.265452 45 H 9.262025 9.535382 2.740327 10.627911 10.875472 46 H 7.296757 6.558387 2.673252 8.561060 7.928154 47 H 11.252752 11.158065 4.654798 12.618375 12.535892 48 H 9.717828 8.765441 4.630817 10.952227 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887800 0.000000 23 C 4.793442 8.844269 0.000000 24 C 7.842939 2.537896 9.783401 0.000000 25 C 2.091282 7.716027 5.337639 8.015686 0.000000 26 C 8.968604 3.031573 11.090639 1.400532 9.218914 27 C 7.911838 3.763488 9.721590 1.400280 7.722776 28 C 9.999054 4.411665 12.189181 2.421699 10.037912 29 C 9.059617 4.946479 10.951936 2.422017 8.678017 30 C 10.040999 5.207938 12.127690 2.794163 9.793595 31 C 11.272994 6.619144 13.399385 4.229348 10.874174 32 H 4.832736 4.221109 4.846576 5.693976 5.970472 33 H 3.238954 3.841536 6.110553 4.617393 3.884533 34 H 2.644530 4.519198 5.146440 5.957309 4.136235 35 H 6.343422 4.880611 5.735322 4.918553 6.513549 36 H 6.019909 5.791778 4.337555 6.413323 6.495727 37 H 6.910571 4.657029 5.955681 5.393427 7.551921 38 H 3.704684 5.656222 5.087385 5.588691 3.184520 39 H 4.595920 7.261572 3.369160 7.389754 4.182943 40 H 4.722182 8.516182 2.161388 9.973695 6.026450 41 H 5.584130 9.420610 2.144251 9.811964 5.309036 42 H 1.080325 6.935550 4.875546 8.213572 3.150641 43 H 7.626809 1.079885 9.814518 2.942678 8.520601 44 H 3.135540 8.553118 5.900960 8.605755 1.080410 45 H 9.184278 2.744568 11.344298 2.162199 9.659357 46 H 7.222065 4.025509 8.807308 2.146579 6.913856 47 H 10.899190 5.074820 13.184704 3.404353 11.000450 48 H 9.327003 5.884773 11.093189 3.404988 8.707467 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073745 7.527795 8.391041 33 H 5.757513 4.828300 6.832154 6.066892 6.965487 34 H 7.023463 6.362576 8.230732 7.672665 8.517396 35 H 6.212371 4.762236 7.163729 5.942801 7.048774 36 H 7.669813 6.423019 8.738870 7.661695 8.736502 37 H 6.492494 5.654612 7.606930 6.901237 7.786370 38 H 6.948164 5.177820 7.789834 6.254165 7.489433 39 H 8.782792 6.971163 9.663793 8.044030 9.336560 40 H 11.151006 10.207385 12.381714 11.535206 12.558748 41 H 11.193708 9.449232 12.122568 10.524490 11.819396 42 H 9.270904 8.448480 10.383542 9.653874 10.558185 43 H 2.929468 4.299337 4.257899 5.300038 5.282890 44 H 9.812736 8.162306 10.524452 8.998443 10.153266 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279873 3.311395 0.000000 34 H 9.881702 2.593492 1.778245 0.000000 35 H 8.298118 3.058454 4.283808 4.731121 0.000000 36 H 10.024200 2.492582 4.743930 4.530568 1.775881 37 H 9.105264 2.474360 4.898117 4.856640 1.774419 38 H 8.656444 4.034875 2.572688 3.479114 3.481533 39 H 10.486966 4.307011 4.508512 4.617238 3.520173 40 H 13.918176 4.511758 6.141406 4.678051 6.461809 41 H 12.964750 5.797317 6.571436 6.157491 5.546190 42 H 11.838419 4.756459 3.632046 2.540601 6.742317 43 H 6.622805 5.156438 4.671888 5.293439 5.938715 44 H 11.138671 6.907512 4.774804 5.187901 7.120410 45 H 4.583630 6.828215 6.012147 7.076330 6.644649 46 H 4.597356 5.589823 4.283332 5.827620 3.960656 47 H 2.675805 8.947587 7.746705 9.088741 8.163808 48 H 2.675811 8.059964 6.517669 8.175738 6.188101 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980084 4.815710 0.000000 39 H 3.152577 4.691492 2.393573 0.000000 40 H 4.970526 6.179380 6.022944 4.948347 0.000000 41 H 4.520259 6.286889 4.733695 2.493945 4.298062 42 H 6.245975 7.042943 4.522059 5.254034 4.318882 43 H 6.830360 5.623646 6.644704 8.319399 9.355931 44 H 7.183450 8.308059 3.708366 4.557539 6.825379 45 H 7.949725 6.655168 7.500095 9.294510 11.201769 46 H 5.631535 5.100168 4.219272 5.944307 9.440572 47 H 9.706799 8.492890 8.836093 10.724630 13.291472 48 H 7.932109 7.348944 6.309579 8.009294 11.863974 41 42 43 44 45 41 H 0.000000 42 H 6.041872 0.000000 43 H 10.463812 7.606595 0.000000 44 H 5.539626 4.166563 9.360676 0.000000 45 H 11.637224 9.364678 2.295267 10.334907 0.000000 46 H 8.426101 7.827959 4.765971 7.323308 4.294920 47 H 13.175586 11.237077 4.714671 11.497246 2.454834 48 H 10.460055 10.014832 6.315970 8.904685 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9282112715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8860944551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2865 1257. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000573 -0.000003429 -0.000002325 2 9 0.000000411 -0.000002356 -0.000000252 3 9 -0.000000363 0.000002003 0.000000465 4 8 -0.000000245 0.000001832 0.000000859 5 7 0.000000479 -0.000000590 0.000003523 6 7 -0.000000008 -0.000000208 -0.000001597 7 7 -0.000000165 0.000000563 0.000004253 8 7 0.000000267 -0.000000796 0.000005739 9 7 -0.000000466 0.000001892 -0.000000445 10 6 -0.000000163 0.000000238 0.000000169 11 6 0.000000029 -0.000000344 -0.000001907 12 6 0.000000076 -0.000001555 0.000001365 13 6 -0.000000056 0.000000540 0.000000228 14 6 -0.000000328 0.000001153 -0.000003048 15 6 0.000000159 -0.000001334 -0.000001811 16 6 0.000000067 -0.000000352 -0.000000139 17 6 -0.000000398 0.000002340 0.000000536 18 6 0.000000367 -0.000001532 -0.000001702 19 6 -0.000000072 -0.000000163 -0.000000074 20 6 -0.000000538 0.000002868 0.000000708 21 6 0.000000212 -0.000001892 0.000004009 22 6 0.000000507 -0.000003294 -0.000002292 23 6 -0.000000133 0.000001547 0.000000433 24 6 0.000000106 -0.000000850 -0.000001556 25 6 0.000000212 0.000000578 0.000005321 26 6 0.000000165 -0.000001587 -0.000002055 27 6 -0.000000097 0.000000724 -0.000000802 28 6 0.000000079 -0.000001078 -0.000001924 29 6 -0.000000286 0.000001648 -0.000000505 30 6 -0.000000183 0.000000589 -0.000000901 31 6 -0.000000094 0.000001375 -0.000000969 32 1 0.000000228 -0.000001424 -0.000002021 33 1 0.000000323 -0.000001457 0.000001417 34 1 0.000000600 -0.000002528 0.000001183 35 1 -0.000000413 0.000002136 -0.000002713 36 1 -0.000000350 0.000001730 -0.000003071 37 1 -0.000000213 0.000000681 -0.000004461 38 1 -0.000000270 0.000001767 0.000001943 39 1 -0.000000639 0.000003355 0.000000774 40 1 0.000000213 -0.000001143 -0.000000185 41 1 -0.000000672 0.000004200 0.000000954 42 1 0.000000621 -0.000002797 0.000003784 43 1 0.000000713 -0.000004374 -0.000002302 44 1 -0.000000212 0.000001683 0.000006546 45 1 0.000000496 -0.000003132 -0.000002564 46 1 -0.000000323 0.000001700 -0.000000474 47 1 0.000000295 -0.000001875 -0.000002133 48 1 -0.000000507 0.000002951 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000067 Search for a local minimum. Step number 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 138 139 180 DE= -2.32D-11 DEPred=-1.68D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00304 0.00414 0.00439 0.00474 0.00639 Eigenvalues --- 0.01034 0.01065 0.01203 0.01552 0.01674 Eigenvalues --- 0.01777 0.01881 0.01998 0.02103 0.02121 Eigenvalues --- 0.02152 0.02166 0.02199 0.02204 0.02214 Eigenvalues --- 0.02227 0.02245 0.02259 0.02269 0.02282 Eigenvalues --- 0.02287 0.02321 0.02330 0.02440 0.02464 Eigenvalues --- 0.02541 0.02719 0.03381 0.03986 0.04865 Eigenvalues --- 0.04976 0.05333 0.05550 0.05612 0.05657 Eigenvalues --- 0.05843 0.06037 0.06772 0.06986 0.07134 Eigenvalues --- 0.08129 0.08469 0.08585 0.09362 0.12438 Eigenvalues --- 0.14568 0.15354 0.15734 0.15939 0.15957 Eigenvalues --- 0.15996 0.16000 0.16008 0.16014 0.16015 Eigenvalues --- 0.16048 0.16104 0.16280 0.16544 0.17306 Eigenvalues --- 0.18420 0.19604 0.21895 0.22090 0.22298 Eigenvalues --- 0.22930 0.23057 0.23245 0.23974 0.24253 Eigenvalues --- 0.24583 0.24871 0.24971 0.25045 0.25318 Eigenvalues --- 0.25878 0.26203 0.26641 0.27466 0.27821 Eigenvalues --- 0.29066 0.29755 0.30173 0.31901 0.32350 Eigenvalues --- 0.32805 0.33768 0.34511 0.34555 0.34606 Eigenvalues --- 0.34661 0.34928 0.35090 0.35217 0.35445 Eigenvalues --- 0.35496 0.35548 0.35619 0.35651 0.35723 Eigenvalues --- 0.35776 0.36018 0.36072 0.36320 0.37411 Eigenvalues --- 0.39605 0.40766 0.42238 0.42618 0.43137 Eigenvalues --- 0.43665 0.44059 0.45885 0.46301 0.46702 Eigenvalues --- 0.46888 0.47202 0.47643 0.47771 0.48037 Eigenvalues --- 0.48907 0.50333 0.50483 0.52247 0.52509 Eigenvalues --- 0.53567 0.54950 0.56264 0.61131 0.62798 Eigenvalues --- 0.66030 0.82950 1.32048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.40080728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03747598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87429 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92579 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 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-0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 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-0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000018 0.000004 NO Predicted change in Energy=-1.869705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701312 2.596193 2 9 0 -3.549691 -0.999808 1.766529 3 9 0 -6.991859 -0.956873 -1.398983 4 8 0 -0.814832 0.236490 -1.265645 5 7 0 -2.119189 2.019126 0.700689 6 7 0 1.555772 -1.052690 0.249862 7 7 0 -1.848939 2.725765 -0.421581 8 7 0 -3.658772 3.572142 0.623524 9 7 0 8.633155 0.990299 -1.670481 10 6 0 -1.514149 -0.222365 -0.134588 11 6 0 -0.878715 -1.580853 0.288814 12 6 0 -1.367182 0.817516 1.004025 13 6 0 -2.998762 -0.433021 -0.467693 14 6 0 -0.818943 -2.561850 -0.886570 15 6 0 0.489499 -1.408399 0.897813 16 6 0 -3.943045 -0.806084 0.487339 17 6 0 -3.470912 -0.247496 -1.767022 18 6 0 2.659023 -0.984267 1.074836 19 6 0 -5.286139 -0.988402 0.208159 20 6 0 -4.810069 -0.419804 -2.100279 21 6 0 -3.203786 2.529752 1.300535 22 6 0 2.417580 -1.300372 2.383234 23 6 0 -5.695396 -0.787353 -1.100654 24 6 0 3.954073 -0.573985 0.498435 25 6 0 -2.799279 3.644586 -0.421958 26 6 0 5.152260 -0.726565 1.207348 27 6 0 3.990507 -0.017035 -0.785801 28 6 0 6.357690 -0.323870 0.655585 29 6 0 5.190541 0.387161 -1.349134 30 6 0 6.379752 0.236115 -0.627250 31 6 0 7.625951 0.652927 -1.204322 32 1 0 -1.530207 -1.997643 1.061667 33 1 0 -0.313030 1.081605 1.107518 34 1 0 -1.735198 0.429372 1.952614 35 1 0 -0.160318 -2.178855 -1.666832 36 1 0 -1.815095 -2.714641 -1.308507 37 1 0 -0.436384 -3.527066 -0.546709 38 1 0 -1.012713 1.183297 -1.366097 39 1 0 -2.758104 0.033320 -2.532454 40 1 0 -5.983043 -1.274859 0.985297 41 1 0 -5.163971 -0.273350 -3.113414 42 1 0 -3.613132 2.120631 2.212761 43 1 0 3.102493 -1.307192 3.218099 44 1 0 -2.866912 4.390557 -1.200571 45 1 0 5.152770 -1.174182 2.194901 46 1 0 3.064223 0.097098 -1.336127 47 1 0 7.280696 -0.446798 1.210494 48 1 0 5.210201 0.820048 -2.342825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599890 4.266376 6.292659 0.000000 5 N 5.073720 3.506610 6.083429 2.957297 0.000000 6 N 2.560114 5.326239 8.705738 3.094918 4.810887 7 N 5.960631 4.643304 6.400528 2.824590 1.353463 8 N 7.159216 4.713925 5.975950 4.773209 2.188179 9 N 9.348039 12.813872 15.748215 9.486653 11.058655 10 C 3.851060 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107308 6.372482 2.392313 3.829917 12 C 3.663048 2.940650 6.368666 2.407091 1.449619 13 C 5.014793 2.369920 4.133588 2.419612 2.855134 14 C 3.920876 4.115324 6.398703 2.823902 5.019499 15 C 1.745048 4.151706 7.838996 3.014547 4.311848 16 C 5.234236 1.352251 3.588344 3.734385 3.369537 17 C 6.251298 3.613608 3.610504 2.745975 3.613077 18 C 2.534346 6.247144 9.962934 4.363000 5.656118 19 C 6.542566 2.333216 2.343797 4.864673 4.395154 20 C 7.400013 4.108183 2.353820 4.133915 4.586353 21 C 5.942847 3.576954 5.813213 4.189443 1.340487 22 C 1.715562 6.006578 10.146955 5.111239 5.867904 23 C 7.497678 3.587469 1.341101 4.989527 4.889828 24 C 3.981617 7.622064 11.115765 5.148914 6.606788 25 C 7.097813 5.188737 6.301248 4.032983 2.089253 26 C 4.705642 8.724178 12.422786 6.530648 7.789062 27 C 4.968937 8.020899 11.039550 4.835888 6.609387 28 C 6.079628 9.992361 13.521553 7.446490 8.794836 29 C 6.287199 9.382041 12.256418 6.007843 7.765130 30 C 6.759446 10.288416 13.446886 7.222852 8.784904 31 C 8.190484 11.681287 14.707472 8.451273 10.023140 32 H 2.775282 2.360258 6.080102 3.304466 4.075737 33 H 3.334517 3.904171 7.419211 2.568643 2.075251 34 H 3.346026 2.317233 6.386498 3.352830 2.059631 35 H 4.387969 4.966485 6.945138 2.534410 5.202439 36 H 4.787589 3.924961 5.467798 3.116334 5.151494 37 H 3.827553 4.629339 7.092708 3.850253 5.928582 38 H 5.212917 4.584272 6.350716 0.972466 2.488876 39 H 6.458435 4.491683 4.493319 2.328602 3.847707 40 H 6.948981 2.570443 2.608374 5.836208 5.085342 41 H 8.352831 5.191097 2.597624 4.752809 5.391987 42 H 5.822916 3.152822 5.825077 4.845594 2.128035 43 H 2.452447 6.815650 11.105679 6.150802 6.683391 44 H 8.043870 6.190793 6.756447 4.633739 3.130107 45 H 4.439305 8.714742 12.667093 7.041140 8.081539 46 H 4.898186 7.387390 10.111359 3.882199 5.891568 47 H 6.780266 10.858741 14.518105 8.493275 9.731316 48 H 7.108247 9.845525 12.366833 6.148323 8.026252 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979983 2.254792 0.000000 9 N 7.612547 10.697939 12.767922 0.000000 10 C 3.203382 2.980927 4.424073 10.334278 0.000000 11 C 2.491426 4.471348 5.864648 10.046161 1.558375 12 C 3.551069 2.430197 3.603350 10.353240 1.548997 13 C 4.652167 3.361866 4.203295 11.780239 1.536037 14 C 3.034521 5.407030 6.926100 10.127904 2.553816 15 C 1.297424 4.929544 6.487616 8.869556 2.546984 16 C 5.509465 4.205397 4.389557 12.885806 2.574307 17 C 5.475738 3.644350 4.509948 12.167576 2.548410 18 C 1.379284 6.027050 7.802504 6.864834 4.411186 19 C 6.842340 5.099602 4.859980 14.184192 3.864220 20 C 6.815251 4.634751 4.967919 13.523809 3.842657 21 C 6.049066 2.199935 1.323606 12.300815 3.533921 22 C 2.314160 6.502304 7.984987 7.766155 4.791661 23 C 7.380633 5.253415 5.111343 14.449642 4.328432 24 C 2.458210 6.738675 8.669569 5.389341 5.515960 25 C 6.440669 1.321884 1.355363 11.802737 4.085028 26 C 3.736022 7.974257 9.821100 4.831787 6.818798 27 C 2.841323 6.461791 8.566204 4.832345 5.546844 28 C 4.873828 8.820960 10.747532 3.509326 7.912049 29 C 4.223920 7.475541 9.609673 3.509791 6.841017 30 C 5.069627 8.599536 10.652017 2.595179 7.922536 31 C 6.470769 9.730514 11.798636 1.159993 9.244020 32 H 3.327947 4.961068 5.978734 10.940126 2.140769 33 H 2.963648 2.720372 4.198930 9.368023 2.164683 34 H 3.990784 3.305020 3.917093 10.997464 2.197734 35 H 2.808368 5.334547 7.110476 9.347124 2.829926 36 H 4.068580 5.512331 6.830484 11.091598 2.771298 37 H 3.275020 6.411620 7.883653 10.194411 3.500353 38 H 3.769361 1.992635 4.082498 9.652600 1.934927 39 H 5.246926 3.540004 4.826454 11.463839 2.713404 40 H 7.577860 5.922424 5.387628 15.027220 4.725770 41 H 7.554730 5.218246 5.569393 13.929808 4.711391 42 H 6.374991 3.227742 2.152822 12.896851 3.924972 43 H 3.356717 7.350422 8.732378 7.730776 5.807817 44 H 7.161901 2.101101 2.150388 12.001421 4.923956 45 H 4.091006 8.430866 10.131144 5.633759 7.126028 46 H 2.472407 5.646720 7.817597 5.650010 4.744180 47 H 5.836494 9.801993 11.669120 3.492050 8.899939 48 H 4.856338 7.560053 9.748432 3.492513 7.154007 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838014 4.492072 17 C 3.567041 3.638493 1.394848 3.628273 4.912625 18 C 3.672783 4.411548 5.890144 4.293265 2.217670 19 C 4.447795 4.387820 2.448942 4.861071 5.831810 20 C 4.744612 4.798035 2.438513 4.689407 6.168573 21 C 4.829763 2.528396 3.456398 6.032853 5.414016 22 C 3.915461 4.551053 6.181977 4.770538 2.436318 23 C 5.075498 5.073335 2.792495 5.193695 6.529356 24 C 4.941009 5.523373 7.021054 5.352713 3.585949 25 C 5.612395 3.475148 4.082739 6.531266 6.171751 26 C 6.160047 6.702883 8.326529 6.588477 4.722504 27 C 5.225864 5.710060 7.008860 5.442155 4.126441 28 C 7.353917 7.816509 9.424270 7.674038 5.972482 29 C 6.587247 6.980422 8.277338 6.710032 5.511135 30 C 7.538295 7.938139 9.403708 7.727681 6.302803 31 C 8.919001 9.261767 10.705440 9.041681 7.719909 32 H 1.093370 2.820464 2.635078 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184148 2.624528 34 H 2.746416 1.088996 2.863250 4.224677 3.072341 35 H 2.167545 4.191448 3.541559 1.090542 2.755589 36 H 2.171109 4.245535 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018102 1.092474 2.726290 38 H 3.224471 2.424237 2.713670 3.780690 3.754840 39 H 3.754625 3.880247 2.130405 3.633756 4.938847 40 H 5.160705 5.067994 3.424296 5.641645 6.474510 41 H 5.625667 5.706041 3.422494 5.392155 7.024244 42 H 4.987945 2.864165 3.752788 6.272079 5.569086 43 H 4.950316 5.421669 7.181542 5.813789 3.495956 44 H 6.467529 4.458258 4.880717 7.254566 7.021154 45 H 6.338562 6.920608 8.607334 6.861665 4.845967 46 H 4.582872 5.062871 6.147763 4.727693 3.726421 47 H 8.289244 8.742248 10.415553 8.629906 6.866062 48 H 7.054414 7.379931 8.513129 7.064594 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796696 0.000000 19 C 1.383865 2.783043 7.992292 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512206 4.146609 6.838991 4.231652 4.779703 22 C 6.655546 7.280625 1.367524 8.010965 8.550802 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900536 7.769768 1.475712 9.254054 9.142608 25 C 4.684387 4.172360 7.311616 5.295856 4.835215 26 C 9.124105 9.134302 2.510020 10.489380 10.501547 27 C 8.073706 7.529188 2.484021 9.380174 8.907313 28 C 10.313388 10.123056 3.780481 11.671355 11.503166 29 C 9.392489 8.694721 3.763646 10.680737 10.061193 30 C 10.434971 9.928168 4.269690 11.759691 11.305403 31 C 11.782704 11.147545 5.704853 13.092407 12.514316 32 H 2.751627 3.851081 4.310075 3.981716 4.821305 33 H 4.138236 4.472326 3.619668 5.461280 5.724295 34 H 2.923691 4.160113 4.698728 4.202664 5.157700 35 H 4.564425 3.834086 4.110044 5.586306 4.990223 36 H 3.375770 3.006454 5.356515 4.162730 3.855262 37 H 4.557375 4.631749 4.321664 5.525827 5.585497 38 H 3.997462 2.872394 4.913058 5.045466 4.186749 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413441 4.633241 7.090500 4.059983 5.146726 43 H 7.572831 8.317694 2.212357 8.917988 9.575033 44 H 5.568858 4.711393 8.037548 6.063858 5.265445 45 H 9.262025 9.535380 2.740327 10.627910 10.875469 46 H 7.296750 6.558384 2.673253 8.561055 7.928152 47 H 11.252750 11.158064 4.654797 12.618373 12.535890 48 H 9.717821 8.765439 4.630817 10.952221 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887804 0.000000 23 C 4.793435 8.844267 0.000000 24 C 7.842927 2.537896 9.783398 0.000000 25 C 2.091282 7.716044 5.337622 8.015687 0.000000 26 C 8.968600 3.031573 11.090636 1.400531 9.218924 27 C 7.911813 3.763487 9.721587 1.400280 7.722762 28 C 9.999047 4.411665 12.189179 2.421699 10.037919 29 C 9.059590 4.946479 10.951934 2.422017 8.678001 30 C 10.040982 5.207937 12.127687 2.794162 9.793591 31 C 11.272976 6.619144 13.399383 4.229348 10.874168 32 H 4.832725 4.221108 4.846570 5.693976 5.970463 33 H 3.238959 3.841549 6.110556 4.617373 3.884534 34 H 2.644533 4.519183 5.146459 5.957279 4.136237 35 H 6.343417 4.880607 5.735323 4.918557 6.513547 36 H 6.019902 5.791775 4.337554 6.413326 6.495718 37 H 6.910562 4.657022 5.955677 5.393434 7.551916 38 H 3.704682 5.656237 5.087381 5.588694 3.184518 39 H 4.595934 7.261572 3.369160 7.389752 4.182957 40 H 4.722151 8.516181 2.161388 9.973692 6.026414 41 H 5.584142 9.420607 2.144251 9.811961 5.309042 42 H 1.080325 6.935547 4.875543 8.213554 3.150642 43 H 7.626818 1.079885 9.814516 2.942678 8.520624 44 H 3.135540 8.553139 5.900938 8.605762 1.080410 45 H 9.184283 2.744569 11.344295 2.162199 9.659377 46 H 7.222031 4.025508 8.807306 2.146580 6.913829 47 H 10.899189 5.074820 13.184701 3.404353 11.000464 48 H 9.326969 5.884772 11.093186 3.404988 8.707440 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073743 7.527795 8.391040 33 H 5.757502 4.828261 6.832138 6.066851 6.965458 34 H 7.023438 6.362538 8.230704 7.672625 8.517362 35 H 6.212370 4.762250 7.163729 5.942815 7.048781 36 H 7.669812 6.423030 8.738871 7.661707 8.736509 37 H 6.492493 5.654631 7.606932 6.901257 7.786381 38 H 6.948172 5.177814 7.789839 6.254157 7.489432 39 H 8.782790 6.971161 9.663792 8.044029 9.336559 40 H 11.151004 10.207380 12.381711 11.535201 12.558743 41 H 11.193704 9.449230 12.122565 10.524489 11.819395 42 H 9.270893 8.448451 10.383529 9.653842 10.558162 43 H 2.929469 4.299336 4.257899 5.300037 5.282890 44 H 9.812753 8.162298 10.524468 8.998433 10.153269 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279843 3.311403 0.000000 34 H 9.881667 2.593493 1.778245 0.000000 35 H 8.298126 3.058454 4.283799 4.731119 0.000000 36 H 10.024207 2.492584 4.743929 4.530575 1.775881 37 H 9.105276 2.474360 4.898115 4.856638 1.774419 38 H 8.656442 4.034875 2.572678 3.479113 3.481535 39 H 10.486966 4.306999 4.508512 4.617253 3.520158 40 H 13.918172 4.511762 6.141409 4.678065 6.461821 41 H 12.964750 5.797304 6.571438 6.157511 5.546179 42 H 11.838395 4.756445 3.632053 2.540604 6.742310 43 H 6.622805 5.156436 4.671906 5.293427 5.938711 44 H 11.138674 6.907503 4.774804 5.187903 7.120409 45 H 4.583630 6.828213 6.012150 7.076312 6.644641 46 H 4.597356 5.589825 4.283281 5.827578 3.960680 47 H 2.675805 8.947585 7.746696 9.088716 8.163805 48 H 2.675812 8.059965 6.517619 8.175695 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815711 0.000000 39 H 3.152554 4.691472 2.393580 0.000000 40 H 4.970543 6.179393 6.022937 4.948347 0.000000 41 H 4.520239 6.286869 4.733696 2.493944 4.298062 42 H 6.245968 7.042931 4.522057 5.254047 4.318854 43 H 6.830355 5.623636 6.644721 8.319401 9.355929 44 H 7.183440 8.308054 3.708365 4.557551 6.825338 45 H 7.949719 6.655159 7.500107 9.294508 11.201768 46 H 5.631552 5.100196 4.219258 5.944305 9.440566 47 H 9.706796 8.492888 8.836100 10.724629 13.291469 48 H 7.932126 7.348970 6.309565 8.009294 11.863968 41 42 43 44 45 41 H 0.000000 42 H 6.041886 0.000000 43 H 10.463810 7.606595 0.000000 44 H 5.539628 4.166564 9.360705 0.000000 45 H 11.637219 9.364676 2.295269 10.334934 0.000000 46 H 8.426100 7.827922 4.765970 7.323287 4.294920 47 H 13.175583 11.237069 4.714672 11.497268 2.454834 48 H 10.460056 10.014793 6.315968 8.904664 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290276710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869107931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000459 -0.000003382 -0.000002364 2 9 0.000000319 -0.000002199 -0.000000557 3 9 -0.000000395 0.000002007 0.000000442 4 8 -0.000000271 0.000001518 0.000000489 5 7 0.000000055 -0.000001031 0.000003407 6 7 -0.000000126 -0.000000536 -0.000001501 7 7 0.000000218 0.000000468 0.000004027 8 7 0.000000372 -0.000000726 0.000005554 9 7 -0.000000286 0.000001929 -0.000000660 10 6 -0.000000046 0.000000113 0.000000414 11 6 0.000000011 -0.000000433 -0.000001684 12 6 0.000000245 -0.000001268 0.000001516 13 6 -0.000000204 0.000000659 0.000000009 14 6 -0.000000291 0.000001192 -0.000003090 15 6 0.000000348 -0.000001243 -0.000002019 16 6 0.000000340 -0.000000684 0.000000167 17 6 -0.000000321 0.000002480 0.000000718 18 6 0.000000019 -0.000001459 -0.000001904 19 6 0.000000000 -0.000000162 0.000000053 20 6 -0.000000423 0.000002868 0.000000599 21 6 0.000000516 -0.000001616 0.000004040 22 6 0.000000641 -0.000003309 -0.000001938 23 6 -0.000000356 0.000001576 0.000000440 24 6 0.000000173 -0.000000820 -0.000001557 25 6 -0.000000323 0.000000686 0.000005889 26 6 0.000000475 -0.000001764 -0.000001971 27 6 -0.000000252 0.000001009 -0.000001019 28 6 0.000000121 -0.000001009 -0.000001816 29 6 -0.000000125 0.000001494 -0.000000447 30 6 0.000000036 0.000000655 -0.000001192 31 6 -0.000000539 0.000001294 -0.000000519 32 1 0.000000249 -0.000001345 -0.000002230 33 1 0.000000259 -0.000001473 0.000001626 34 1 0.000000447 -0.000002453 0.000001000 35 1 -0.000000426 0.000002174 -0.000002698 36 1 -0.000000368 0.000001764 -0.000003030 37 1 -0.000000226 0.000000696 -0.000004426 38 1 -0.000000248 0.000001882 0.000001847 39 1 -0.000000536 0.000003388 0.000000814 40 1 0.000000204 -0.000001204 -0.000000173 41 1 -0.000000769 0.000004238 0.000000922 42 1 0.000000500 -0.000002834 0.000003747 43 1 0.000000750 -0.000004345 -0.000002318 44 1 -0.000000090 0.000001581 0.000006580 45 1 0.000000448 -0.000003041 -0.000002597 46 1 -0.000000290 0.000001595 -0.000000428 47 1 0.000000239 -0.000001814 -0.000002151 48 1 -0.000000531 0.000002885 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006580 RMS 0.000001810 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 0.000000071 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 100 138 139 181 DE= 3.59D-11 DEPred=-1.87D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00303 0.00364 0.00433 0.00456 0.00643 Eigenvalues --- 0.01034 0.01082 0.01207 0.01559 0.01611 Eigenvalues --- 0.01778 0.01882 0.01997 0.02103 0.02122 Eigenvalues --- 0.02152 0.02166 0.02200 0.02204 0.02214 Eigenvalues --- 0.02229 0.02244 0.02259 0.02268 0.02279 Eigenvalues --- 0.02286 0.02322 0.02325 0.02463 0.02472 Eigenvalues --- 0.02540 0.02706 0.03365 0.03983 0.04908 Eigenvalues --- 0.04987 0.05335 0.05548 0.05611 0.05660 Eigenvalues --- 0.05845 0.06038 0.06782 0.07022 0.07133 Eigenvalues --- 0.08048 0.08455 0.08611 0.09363 0.12458 Eigenvalues --- 0.14552 0.15369 0.15740 0.15922 0.15958 Eigenvalues --- 0.15994 0.16000 0.16007 0.16014 0.16016 Eigenvalues --- 0.16049 0.16098 0.16273 0.16523 0.17179 Eigenvalues --- 0.18414 0.19581 0.21860 0.22089 0.22172 Eigenvalues --- 0.22931 0.22986 0.23250 0.23988 0.24214 Eigenvalues --- 0.24556 0.24844 0.24899 0.25027 0.25325 Eigenvalues --- 0.25868 0.26178 0.26627 0.27426 0.27817 Eigenvalues --- 0.29076 0.29772 0.30190 0.31877 0.32352 Eigenvalues --- 0.32812 0.33782 0.34510 0.34555 0.34608 Eigenvalues --- 0.34656 0.34950 0.35088 0.35216 0.35458 Eigenvalues --- 0.35501 0.35548 0.35616 0.35649 0.35722 Eigenvalues --- 0.35774 0.36019 0.36072 0.36322 0.37416 Eigenvalues --- 0.39605 0.40726 0.42228 0.42616 0.43138 Eigenvalues --- 0.43644 0.44062 0.45859 0.46201 0.46717 Eigenvalues --- 0.46900 0.47207 0.47644 0.47776 0.48032 Eigenvalues --- 0.48960 0.50334 0.50428 0.52237 0.52465 Eigenvalues --- 0.53568 0.54964 0.56282 0.61131 0.62962 Eigenvalues --- 0.66014 0.82428 1.31685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-8.49655184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03208156D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45177 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 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0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.605669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701283 2.596204 2 9 0 -3.549692 -0.999871 1.766514 3 9 0 -6.991858 -0.956858 -1.399000 4 8 0 -0.814828 0.236491 -1.265628 5 7 0 -2.119198 2.019118 0.700698 6 7 0 1.555774 -1.052702 0.249863 7 7 0 -1.848917 2.725768 -0.421556 8 7 0 -3.658764 3.572149 0.623517 9 7 0 8.633148 0.990296 -1.670505 10 6 0 -1.514151 -0.222372 -0.134577 11 6 0 -0.878714 -1.580860 0.288821 12 6 0 -1.367200 0.817504 1.004042 13 6 0 -2.998762 -0.433029 -0.467693 14 6 0 -0.818942 -2.561852 -0.886566 15 6 0 0.489500 -1.408401 0.897818 16 6 0 -3.943045 -0.806116 0.487329 17 6 0 -3.470910 -0.247471 -1.767017 18 6 0 2.659024 -0.984264 1.074837 19 6 0 -5.286138 -0.988428 0.208143 20 6 0 -4.810067 -0.419770 -2.100281 21 6 0 -3.203804 2.529747 1.300526 22 6 0 2.417581 -1.300347 2.383240 23 6 0 -5.695395 -0.787346 -1.100666 24 6 0 3.954074 -0.573988 0.498430 25 6 0 -2.799248 3.644598 -0.421944 26 6 0 5.152258 -0.726533 1.207355 27 6 0 3.990510 -0.017074 -0.785822 28 6 0 6.357687 -0.323840 0.655587 29 6 0 5.190542 0.387119 -1.349160 30 6 0 6.379750 0.236109 -0.627264 31 6 0 7.625947 0.652923 -1.204339 32 1 0 -1.530203 -1.997652 1.061674 33 1 0 -0.313051 1.081591 1.107558 34 1 0 -1.735237 0.429357 1.952621 35 1 0 -0.160318 -2.178853 -1.666827 36 1 0 -1.815095 -2.714642 -1.308503 37 1 0 -0.436382 -3.527069 -0.546709 38 1 0 -1.012696 1.183301 -1.366071 39 1 0 -2.758102 0.033364 -2.532442 40 1 0 -5.983042 -1.274907 0.985273 41 1 0 -5.163969 -0.273289 -3.113411 42 1 0 -3.613175 2.120619 2.212739 43 1 0 3.102493 -1.307153 3.218106 44 1 0 -2.866856 4.390580 -1.200550 45 1 0 5.152769 -1.174120 2.194921 46 1 0 3.064227 0.097032 -1.336156 47 1 0 7.280691 -0.446740 1.210505 48 1 0 5.210203 0.819978 -2.342862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755364 4.676626 0.000000 4 O 4.599871 4.266376 6.292660 0.000000 5 N 5.073698 3.506646 6.083418 2.957293 0.000000 6 N 2.560114 5.326238 8.705743 3.094913 4.810899 7 N 5.960595 4.643348 6.400544 2.824588 1.353463 8 N 7.159200 4.713990 5.975951 4.773202 2.188178 9 N 9.348040 12.813878 15.748204 9.486643 11.058663 10 C 3.851047 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107290 6.372491 2.392312 3.829919 12 C 3.663028 2.940661 6.368653 2.407093 1.449618 13 C 5.014790 2.369919 4.133588 2.419612 2.855134 14 C 3.920889 4.115291 6.398710 2.823903 5.019498 15 C 1.745048 4.151699 7.839004 3.014538 4.311850 16 C 5.234234 1.352251 3.588345 3.734385 3.369553 17 C 6.251301 3.613608 3.610504 2.745976 3.613055 18 C 2.534346 6.247145 9.962938 4.362988 5.656120 19 C 6.542569 2.333216 2.343797 4.864673 4.395162 20 C 7.400020 4.108183 2.353820 4.133916 4.586331 21 C 5.942839 3.577008 5.813192 4.189436 1.340487 22 C 1.715562 6.006579 10.146963 5.111220 5.867892 23 C 7.497685 3.587468 1.341101 4.989528 4.889819 24 C 3.981617 7.622069 11.115766 5.148903 6.606796 25 C 7.097784 5.188797 6.301271 4.032980 2.089253 26 C 4.705643 8.724180 12.422789 6.530634 7.789055 27 C 4.968937 8.020908 11.039546 4.835884 6.609414 28 C 6.079629 9.992365 13.521553 7.446476 8.794832 29 C 6.287199 9.382050 12.256412 6.007839 7.765156 30 C 6.759447 10.288423 13.446882 7.222843 8.784915 31 C 8.190484 11.681294 14.707465 8.451264 10.023149 32 H 2.775285 2.360234 6.080119 3.304466 4.075740 33 H 3.334475 3.904172 7.419203 2.568655 2.075249 34 H 3.346027 2.317235 6.386472 3.352831 2.059630 35 H 4.387978 4.966457 6.945138 2.534410 5.202437 36 H 4.787600 3.924920 5.467803 3.116337 5.151490 37 H 3.827576 4.629302 7.092718 3.850253 5.928582 38 H 5.212885 4.584286 6.350727 0.972466 2.488869 39 H 6.458437 4.491683 4.493320 2.328603 3.847675 40 H 6.948984 2.570443 2.608375 5.836208 5.085359 41 H 8.352840 5.191097 2.597624 4.752811 5.391956 42 H 5.822923 3.152872 5.825033 4.845588 2.128035 43 H 2.452448 6.815652 11.105687 6.150781 6.683373 44 H 8.043834 6.190856 6.756487 4.633736 3.130107 45 H 4.439306 8.714742 12.667100 7.041124 8.081520 46 H 4.898186 7.387401 10.111354 3.882202 5.891612 47 H 6.780268 10.858743 14.518106 8.493260 9.731304 48 H 7.108247 9.845537 12.366823 6.148324 8.026289 6 7 8 9 10 6 N 0.000000 7 N 5.130260 0.000000 8 N 6.979991 2.254792 0.000000 9 N 7.612547 10.697917 12.767913 0.000000 10 C 3.203386 2.980932 4.424077 10.334279 0.000000 11 C 2.491426 4.471350 5.864656 10.046160 1.558375 12 C 3.551090 2.430196 3.603350 10.353262 1.548997 13 C 4.652169 3.361885 4.203307 11.780235 1.536037 14 C 3.034516 5.407033 6.926103 10.127898 2.553815 15 C 1.297423 4.929533 6.487620 8.869556 2.546983 16 C 5.509465 4.205431 4.389598 12.885805 2.574305 17 C 5.475743 3.644348 4.509927 12.167563 2.548410 18 C 1.379284 6.027028 7.802502 6.864834 4.411185 19 C 6.842342 5.099634 4.860015 14.184189 3.864219 20 C 6.815256 4.634753 4.967896 13.523795 3.842658 21 C 6.049084 2.199934 1.323606 12.300828 3.533922 22 C 2.314160 6.502268 7.984974 7.766156 4.791654 23 C 7.380637 5.253433 5.111347 14.449633 4.328432 24 C 2.458210 6.738655 8.669568 5.389341 5.515961 25 C 6.440666 1.321884 1.355362 11.802707 4.085035 26 C 3.736024 7.974220 9.821082 4.831787 6.818796 27 C 2.841321 6.461794 8.566222 4.832344 5.546851 28 C 4.873830 8.820924 10.747514 3.509327 7.912047 29 C 4.223919 7.475541 9.609687 3.509789 6.841023 30 C 5.069628 8.599516 10.652013 2.595179 7.922539 31 C 6.470770 9.730493 11.798629 1.159993 9.244021 32 H 3.327946 4.961074 5.978749 10.940126 2.140770 33 H 2.963673 2.720366 4.198925 9.368054 2.164685 34 H 3.990819 3.305019 3.917093 10.997504 2.197732 35 H 2.808361 5.334546 7.110473 9.347115 2.829925 36 H 4.068576 5.512339 6.830487 11.091591 2.771295 37 H 3.275013 6.411622 7.883659 10.194404 3.500352 38 H 3.769349 1.992631 4.082490 9.652577 1.934929 39 H 5.246931 3.539985 4.826413 11.463822 2.713405 40 H 7.577860 5.922463 5.387679 15.027220 4.725768 41 H 7.554737 5.218237 5.569351 13.929791 4.711393 42 H 6.375020 3.227743 2.152822 12.896885 3.924971 43 H 3.356717 7.350378 8.732358 7.730778 5.807808 44 H 7.161890 2.101101 2.150388 12.001370 4.923965 45 H 4.091009 8.430817 10.131115 5.633760 7.126023 46 H 2.472403 5.646745 7.817632 5.650008 4.744192 47 H 5.836497 9.801947 11.669092 3.492053 8.899935 48 H 4.856336 7.560068 9.748458 3.492510 7.154017 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526743 2.528207 0.000000 14 C 1.532140 3.910887 3.075542 0.000000 15 C 1.507525 2.900564 3.870910 2.495295 0.000000 16 C 3.166979 3.088383 1.393891 3.837996 4.492071 17 C 3.567054 3.638480 1.394847 3.628290 4.912632 18 C 3.672784 4.411560 5.890144 4.293266 2.217670 19 C 4.447794 4.387815 2.448942 4.861059 5.831812 20 C 4.744625 4.798020 2.438513 4.689424 6.168582 21 C 4.829769 2.528397 3.456397 6.032853 5.414026 22 C 3.915462 4.551049 6.181976 4.770546 2.436319 23 C 5.075505 5.073323 2.792495 5.193699 6.529363 24 C 4.941009 5.523392 7.021053 5.352710 3.585949 25 C 5.612401 3.475149 4.082762 6.531272 6.171745 26 C 6.160050 6.702890 8.326527 6.588485 4.722507 27 C 5.225861 5.710096 7.008861 5.442138 4.126439 28 C 7.353919 7.816519 9.424267 7.674043 5.972484 29 C 6.587245 6.980457 8.277338 6.710016 5.511134 30 C 7.538295 7.938162 9.403706 7.727677 6.302803 31 C 8.919001 9.261789 10.705437 9.041677 7.719909 32 H 1.093369 2.820461 2.635086 2.149385 2.110277 33 H 2.842349 1.091645 3.462446 4.184153 2.624526 34 H 2.746421 1.088995 2.863237 4.224679 3.072363 35 H 2.167545 4.191452 3.541552 1.090542 2.755588 36 H 2.171109 4.245530 2.704401 1.092564 3.447503 37 H 2.163678 4.706015 4.018099 1.092474 2.726293 38 H 3.224469 2.424235 2.713680 3.780693 3.754824 39 H 3.754642 3.880232 2.130405 3.633785 4.938855 40 H 5.160700 5.067991 3.424296 5.641626 6.474510 41 H 5.625685 5.706024 3.422494 5.392181 7.024255 42 H 4.987953 2.864167 3.752777 6.272078 5.569105 43 H 4.950317 5.421661 7.181540 5.813799 3.495957 44 H 6.467536 4.458258 4.880746 7.254574 7.021143 45 H 6.338568 6.920603 8.607332 6.861683 4.845971 46 H 4.582866 5.062920 6.147766 4.727663 3.726418 47 H 8.289248 8.742252 10.415550 8.629917 6.866064 48 H 7.054409 7.379974 8.513130 7.064571 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630552 6.796697 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512229 4.146578 6.839003 4.231663 4.779667 22 C 6.655547 7.280625 1.367524 8.010969 8.550805 23 C 2.364912 2.384078 8.635271 1.385968 1.384972 24 C 7.900538 7.769766 1.475712 9.254056 9.142607 25 C 4.684433 4.172356 7.311597 5.295901 4.835215 26 C 9.124106 9.134299 2.510021 10.489382 10.501547 27 C 8.073709 7.529184 2.484021 9.380176 8.907307 28 C 10.313388 10.123051 3.780481 11.671356 11.503162 29 C 9.392492 8.694714 3.763646 10.680738 10.061184 30 C 10.434972 9.928161 4.269691 11.759692 11.305395 31 C 11.782704 11.147536 5.704853 13.092406 12.514305 32 H 2.751624 3.851101 4.310076 3.981720 4.821325 33 H 4.138234 4.472322 3.619676 5.461275 5.724288 34 H 2.923678 4.160092 4.698761 4.202644 5.157675 35 H 4.564408 3.834097 4.110043 5.586292 4.990233 36 H 3.375745 3.006475 5.356515 4.162712 3.855283 37 H 4.557357 4.631768 4.321668 5.525816 5.585518 38 H 3.997476 2.872400 4.913034 5.045480 4.186756 39 H 3.350796 1.082976 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413448 4.633200 7.090529 4.059973 5.146675 43 H 7.572832 8.317692 2.212357 8.917993 9.575035 44 H 5.568911 4.711399 8.037517 6.063916 5.265458 45 H 9.262026 9.535379 2.740327 10.627913 10.875472 46 H 7.296755 6.558379 2.673252 8.561057 7.928145 47 H 11.252750 11.158059 4.654798 12.618374 12.535887 48 H 9.717824 8.765430 4.630817 10.952221 10.099585 21 22 23 24 25 21 C 0.000000 22 C 6.887804 0.000000 23 C 4.793418 8.844272 0.000000 24 C 7.842942 2.537897 9.783399 0.000000 25 C 2.091282 7.716012 5.337646 8.015667 0.000000 26 C 8.968601 3.031572 11.090638 1.400532 9.218885 27 C 7.911845 3.763489 9.721584 1.400280 7.722762 28 C 9.999051 4.411665 12.189178 2.421699 10.037880 29 C 9.059621 4.946480 10.951929 2.422017 8.677997 30 C 10.040999 5.207938 12.127684 2.794163 9.793567 31 C 11.272991 6.619144 13.399377 4.229348 10.874142 32 H 4.832735 4.221110 4.846585 5.693976 5.970477 33 H 3.238957 3.841529 6.110549 4.617395 3.884528 34 H 2.644533 4.519204 5.146434 5.957318 4.136237 35 H 6.343415 4.880613 5.735322 4.918552 6.513546 36 H 6.019897 5.791782 4.337557 6.413323 6.495728 37 H 6.910566 4.657038 5.955684 5.393433 7.551922 38 H 3.704674 5.656204 5.087392 5.588671 3.184513 39 H 4.595891 7.261570 3.369160 7.389747 4.182930 40 H 4.722176 8.516186 2.161388 9.973695 6.026470 41 H 5.584094 9.420612 2.144251 9.811959 5.309026 42 H 1.080325 6.935567 4.875505 8.213588 3.150642 43 H 7.626814 1.079885 9.814521 2.942678 8.520584 44 H 3.135540 8.553097 5.900977 8.605728 1.080410 45 H 9.184273 2.744567 11.344300 2.162199 9.659326 46 H 7.222077 4.025510 8.807302 2.146579 6.913852 47 H 10.899184 5.074820 13.184701 3.404353 11.000414 48 H 9.327009 5.884774 11.093179 3.404988 8.707451 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803842 6.149325 8.073746 7.527793 8.391041 33 H 5.757506 4.828311 6.832149 6.066901 6.965488 34 H 7.023467 6.362589 8.230736 7.672676 8.517404 35 H 6.212377 4.762229 7.163733 5.942796 7.048775 36 H 7.669819 6.423014 8.738875 7.661692 8.736504 37 H 6.492507 5.654610 7.606942 6.901237 7.786376 38 H 6.948140 5.177805 7.789809 6.254147 7.489411 39 H 8.782785 6.971153 9.663784 8.044019 9.336549 40 H 11.151007 10.207383 12.381714 11.535203 12.558745 41 H 11.193704 9.449222 12.122560 10.524478 11.819386 42 H 9.270916 8.448498 10.383554 9.653889 10.558198 43 H 2.929467 4.299339 4.257898 5.300039 5.282891 44 H 9.812698 8.162284 10.524409 8.998413 10.153226 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279874 3.311391 0.000000 34 H 9.881708 2.593491 1.778245 0.000000 35 H 8.298119 3.058454 4.283811 4.731124 0.000000 36 H 10.024202 2.492584 4.743930 4.530566 1.775881 37 H 9.105272 2.474361 4.898119 4.856643 1.774419 38 H 8.656421 4.034876 2.572681 3.479111 3.481535 39 H 10.486953 4.307022 4.508509 4.617234 3.520181 40 H 13.918173 4.511760 6.141404 4.678048 6.461802 41 H 12.964737 5.797329 6.571430 6.157484 5.546198 42 H 11.838430 4.756456 3.632055 2.540606 6.742308 43 H 6.622806 5.156439 4.671879 5.293444 5.938717 44 H 11.138627 6.907518 4.774797 5.187903 7.120408 45 H 4.583631 6.828218 6.012135 7.076331 6.644657 46 H 4.597356 5.589820 4.283352 5.827637 3.960643 47 H 2.675805 8.947588 7.746697 9.088742 8.163815 48 H 2.675811 8.059962 6.517681 8.175750 6.188094 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980090 4.815712 0.000000 39 H 3.152591 4.691503 2.393578 0.000000 40 H 4.970516 6.179373 6.022952 4.948347 0.000000 41 H 4.520272 6.286901 4.733701 2.493945 4.298062 42 H 6.245957 7.042936 4.522049 5.254000 4.318858 43 H 6.830364 5.623655 6.644684 8.319396 9.355936 44 H 7.183455 8.308061 3.708361 4.557531 6.825407 45 H 7.949736 6.655187 7.500070 9.294506 11.201772 46 H 5.631524 5.100157 4.219263 5.944297 9.440569 47 H 9.706807 8.492906 8.836065 10.724622 13.291472 48 H 7.932102 7.348939 6.309564 8.009281 11.863969 41 42 43 44 45 41 H 0.000000 42 H 6.041824 0.000000 43 H 10.463813 7.606614 0.000000 44 H 5.539625 4.166564 9.360652 0.000000 45 H 11.637223 9.364688 2.295264 10.334867 0.000000 46 H 8.426090 7.827979 4.765973 7.323297 4.294920 47 H 13.175580 11.237087 4.714670 11.497198 2.454834 48 H 10.460039 10.014847 6.315971 8.904659 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287982172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866813824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3053 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000683 -0.000003696 -0.000002240 2 9 0.000000423 -0.000002252 -0.000000302 3 9 -0.000000237 0.000001981 0.000000499 4 8 -0.000000179 0.000001683 0.000000628 5 7 0.000000348 -0.000000618 0.000003143 6 7 0.000000343 -0.000000257 -0.000001897 7 7 0.000000104 0.000000736 0.000004014 8 7 -0.000000027 -0.000000653 0.000005966 9 7 -0.000000186 0.000002002 -0.000000544 10 6 -0.000000058 0.000000307 -0.000000028 11 6 0.000000033 -0.000000416 -0.000001831 12 6 0.000000262 -0.000001479 0.000001559 13 6 0.000000105 0.000000755 0.000000337 14 6 -0.000000223 0.000001148 -0.000003028 15 6 -0.000000029 -0.000001135 -0.000001569 16 6 -0.000000333 -0.000000643 0.000000007 17 6 -0.000000546 0.000002309 0.000000416 18 6 0.000000303 -0.000001647 -0.000001809 19 6 0.000000136 -0.000000138 0.000000070 20 6 -0.000000617 0.000002828 0.000000781 21 6 0.000000051 -0.000001559 0.000004225 22 6 0.000000373 -0.000003108 -0.000002283 23 6 -0.000000147 0.000001644 0.000000213 24 6 0.000000047 -0.000000725 -0.000001446 25 6 0.000000218 0.000000147 0.000005483 26 6 0.000000109 -0.000001884 -0.000001973 27 6 -0.000000104 0.000000850 -0.000000707 28 6 0.000000250 -0.000001112 -0.000001653 29 6 -0.000000403 0.000001721 -0.000000755 30 6 -0.000000130 0.000000689 -0.000001004 31 6 -0.000000429 0.000001182 -0.000000866 32 1 0.000000165 -0.000001405 -0.000002136 33 1 0.000000367 -0.000001544 0.000001553 34 1 0.000000531 -0.000002587 0.000001214 35 1 -0.000000424 0.000002166 -0.000002752 36 1 -0.000000341 0.000001742 -0.000003036 37 1 -0.000000229 0.000000727 -0.000004404 38 1 -0.000000370 0.000001724 0.000001989 39 1 -0.000000573 0.000003395 0.000000769 40 1 0.000000182 -0.000001133 -0.000000210 41 1 -0.000000647 0.000004174 0.000000975 42 1 0.000000713 -0.000002811 0.000003704 43 1 0.000000659 -0.000004394 -0.000002312 44 1 -0.000000168 0.000001625 0.000006538 45 1 0.000000509 -0.000003049 -0.000002699 46 1 -0.000000285 0.000001668 -0.000000493 47 1 0.000000284 -0.000001865 -0.000002128 48 1 -0.000000516 0.000002908 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006538 RMS 0.000001812 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 0.000000096 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 100 138 139 182 DE= 2.23D-11 DEPred=-2.61D-11 R=-8.55D-01 Trust test=-8.55D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00304 0.00408 0.00441 0.00475 0.00640 Eigenvalues --- 0.01041 0.01068 0.01206 0.01558 0.01675 Eigenvalues --- 0.01781 0.01882 0.01998 0.02103 0.02123 Eigenvalues --- 0.02152 0.02166 0.02200 0.02203 0.02214 Eigenvalues --- 0.02228 0.02245 0.02259 0.02269 0.02284 Eigenvalues --- 0.02287 0.02325 0.02330 0.02464 0.02472 Eigenvalues --- 0.02544 0.02710 0.03476 0.03984 0.04896 Eigenvalues --- 0.04979 0.05327 0.05549 0.05612 0.05657 Eigenvalues --- 0.05845 0.06042 0.06777 0.06997 0.07145 Eigenvalues --- 0.08003 0.08458 0.08605 0.09364 0.12472 Eigenvalues --- 0.14552 0.15363 0.15740 0.15941 0.15958 Eigenvalues --- 0.15997 0.16000 0.16009 0.16014 0.16017 Eigenvalues --- 0.16048 0.16103 0.16279 0.16556 0.17213 Eigenvalues --- 0.18476 0.19582 0.21872 0.22114 0.22203 Eigenvalues --- 0.22935 0.23003 0.23243 0.23988 0.24268 Eigenvalues --- 0.24557 0.24837 0.24924 0.25026 0.25320 Eigenvalues --- 0.25868 0.26197 0.26656 0.27437 0.27809 Eigenvalues --- 0.29075 0.29764 0.30205 0.31876 0.32372 Eigenvalues --- 0.32819 0.33787 0.34510 0.34552 0.34609 Eigenvalues --- 0.34657 0.34945 0.35085 0.35220 0.35461 Eigenvalues --- 0.35500 0.35548 0.35620 0.35650 0.35722 Eigenvalues --- 0.35788 0.36027 0.36073 0.36322 0.37465 Eigenvalues --- 0.39648 0.40761 0.42223 0.42617 0.43140 Eigenvalues --- 0.43679 0.44060 0.45884 0.46316 0.46714 Eigenvalues --- 0.46901 0.47216 0.47646 0.47778 0.48034 Eigenvalues --- 0.48969 0.50332 0.50498 0.52232 0.52498 Eigenvalues --- 0.53573 0.54967 0.56284 0.61171 0.63003 Eigenvalues --- 0.66227 0.82548 1.31757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.46661590D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03982293D-03 Quartic linear search produced a step of -0.71047. Iteration 1 RMS(Cart)= 0.00002188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45177 0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 0.00000 -0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14466 0.00000 0.00000 -0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06018 0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 0.00000 0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 0.00000 2.07772 A74 2.09796 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 -0.00000 0.00000 -0.00000 2.08827 A79 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 -0.00000 -0.00000 0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 -0.00000 0.00000 2.09342 A84 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D3 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 0.00000 -0.00000 3.12249 D5 -2.84313 -0.00000 -0.00001 -0.00001 -0.00002 -2.84315 D6 -0.75738 -0.00000 -0.00001 -0.00001 -0.00002 -0.75740 D7 1.35581 0.00000 -0.00001 -0.00001 -0.00002 1.35579 D8 3.03744 -0.00000 -0.00001 0.00000 -0.00001 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 0.00000 0.00983 D10 -1.02797 0.00000 0.00001 0.00000 0.00001 -1.02796 D11 1.05838 0.00000 0.00001 0.00000 0.00001 1.05839 D12 3.12152 0.00000 0.00001 0.00000 0.00001 3.12153 D13 1.97335 0.00000 -0.00000 0.00000 0.00000 1.97336 D14 -2.22348 -0.00000 -0.00000 0.00000 -0.00000 -2.22348 D15 -0.16035 0.00000 -0.00000 0.00000 -0.00000 -0.16035 D16 -0.01600 0.00000 -0.00000 0.00000 -0.00000 -0.01600 D17 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02903 0.00000 0.00001 -0.00000 0.00001 -3.02902 D19 0.11910 0.00000 0.00001 -0.00000 0.00001 0.11911 D20 -0.00637 0.00000 -0.00000 0.00000 -0.00000 -0.00637 D21 -3.13800 0.00000 0.00000 0.00000 0.00000 -3.13799 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 -0.00000 -0.00000 -0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 -0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 -0.00000 -0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92114 0.00000 0.00001 0.00000 0.00001 -0.92113 D31 1.25053 -0.00000 0.00001 0.00000 0.00001 1.25054 D32 -2.98700 0.00000 0.00001 0.00000 0.00001 -2.98699 D33 -2.99195 0.00000 0.00001 0.00000 0.00001 -2.99194 D34 -0.82028 0.00000 0.00001 0.00000 0.00001 -0.82027 D35 1.22538 0.00000 0.00001 0.00000 0.00001 1.22539 D36 1.17489 -0.00000 0.00001 0.00000 0.00001 1.17489 D37 -2.93663 -0.00000 0.00001 0.00000 0.00001 -2.93662 D38 -0.89097 -0.00000 0.00001 0.00000 0.00001 -0.89096 D39 1.23016 0.00000 0.00001 0.00000 0.00001 1.23017 D40 -0.85399 0.00000 0.00001 0.00000 0.00001 -0.85397 D41 -2.96118 0.00000 0.00001 0.00000 0.00001 -2.96117 D42 -2.99823 0.00000 0.00001 0.00000 0.00001 -2.99822 D43 1.20081 0.00000 0.00001 0.00000 0.00001 1.20082 D44 -0.90639 0.00000 0.00001 0.00000 0.00001 -0.90637 D45 -0.88803 0.00000 0.00001 0.00000 0.00001 -0.88802 D46 -2.97217 0.00000 0.00001 0.00000 0.00001 -2.97216 D47 1.20381 0.00000 0.00001 0.00000 0.00001 1.20383 D48 -3.07152 0.00000 0.00001 0.00000 0.00001 -3.07151 D49 0.06362 0.00000 0.00002 0.00000 0.00002 0.06364 D50 1.14880 0.00000 0.00001 0.00000 0.00001 1.14881 D51 -1.99924 0.00000 0.00002 0.00000 0.00002 -1.99922 D52 -0.96990 -0.00000 0.00001 0.00000 0.00001 -0.96988 D53 2.16525 0.00000 0.00002 0.00000 0.00002 2.16527 D54 1.11856 0.00000 -0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 -0.00000 0.00000 0.00000 -3.07151 D57 -1.07252 -0.00000 -0.00000 0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 -0.00000 0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 -0.00000 0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 -0.00000 0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 -0.00000 0.00000 -0.00000 1.05667 D62 -1.03102 0.00000 -0.00000 0.00000 -0.00000 -1.03102 D63 1.92997 0.00000 0.00002 -0.00000 0.00001 1.92999 D64 -1.22227 0.00000 0.00001 -0.00000 0.00001 -1.22226 D65 -2.17100 0.00000 0.00002 -0.00000 0.00002 -2.17098 D66 0.95994 0.00000 0.00001 -0.00000 0.00001 0.95995 D67 -0.10478 0.00000 0.00002 -0.00000 0.00002 -0.10476 D68 3.02616 -0.00000 0.00001 -0.00000 0.00001 3.02617 D69 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D70 3.13088 0.00000 0.00001 0.00000 0.00001 3.13088 D71 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13278 -0.00000 -0.00001 -0.00000 -0.00001 -3.13279 D74 0.01624 -0.00000 -0.00001 -0.00000 -0.00001 0.01624 D75 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 -0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 -0.00000 0.00000 -3.13718 D81 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00675 0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92634 0.00000 0.00001 -0.00000 0.00001 -2.92633 D90 0.21688 0.00000 0.00001 -0.00000 0.00001 0.21689 D91 0.22992 0.00000 0.00001 -0.00000 0.00001 0.22993 D92 -2.91004 0.00000 0.00001 -0.00000 0.00001 -2.91003 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 -0.00000 0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 -0.00000 0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 -0.00000 0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13697 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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 0.000022 0.000004 NO Predicted change in Energy=-3.406530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701301 2.596195 2 9 0 -3.549690 -0.999823 1.766525 3 9 0 -6.991858 -0.956870 -1.398989 4 8 0 -0.814831 0.236493 -1.265641 5 7 0 -2.119196 2.019123 0.700693 6 7 0 1.555774 -1.052691 0.249862 7 7 0 -1.848942 2.725766 -0.421573 8 7 0 -3.658777 3.572140 0.623529 9 7 0 8.633157 0.990288 -1.670490 10 6 0 -1.514149 -0.222365 -0.134585 11 6 0 -0.878714 -1.580853 0.288814 12 6 0 -1.367187 0.817514 1.004030 13 6 0 -2.998761 -0.433022 -0.467694 14 6 0 -0.818941 -2.561847 -0.886571 15 6 0 0.489500 -1.408397 0.897814 16 6 0 -3.943044 -0.806091 0.487336 17 6 0 -3.470911 -0.247489 -1.767022 18 6 0 2.659024 -0.984264 1.074836 19 6 0 -5.286138 -0.988409 0.208154 20 6 0 -4.810068 -0.419795 -2.100281 21 6 0 -3.203794 2.529748 1.300538 22 6 0 2.417580 -1.300362 2.383236 23 6 0 -5.695395 -0.787352 -1.100659 24 6 0 3.954075 -0.573985 0.498434 25 6 0 -2.799281 3.644587 -0.421950 26 6 0 5.152260 -0.726553 1.207352 27 6 0 3.990511 -0.017049 -0.785809 28 6 0 6.357691 -0.323862 0.655587 29 6 0 5.190545 0.387143 -1.349143 30 6 0 6.379754 0.236109 -0.627254 31 6 0 7.625954 0.652919 -1.204327 32 1 0 -1.530205 -1.997644 1.061667 33 1 0 -0.313037 1.081605 1.107527 34 1 0 -1.735206 0.429368 1.952616 35 1 0 -0.160315 -2.178851 -1.666832 36 1 0 -1.815093 -2.714637 -1.308509 37 1 0 -0.436382 -3.527065 -0.546712 38 1 0 -1.012713 1.183300 -1.366093 39 1 0 -2.758103 0.033332 -2.532452 40 1 0 -5.983042 -1.274872 0.985290 41 1 0 -5.163970 -0.273334 -3.113415 42 1 0 -3.613142 2.120625 2.212763 43 1 0 3.102493 -1.307178 3.218101 44 1 0 -2.866911 4.390561 -1.200561 45 1 0 5.152769 -1.174159 2.194910 46 1 0 3.064228 0.097075 -1.336138 47 1 0 7.280695 -0.446780 1.210500 48 1 0 5.210206 0.820019 -2.342839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599885 4.266376 6.292659 0.000000 5 N 5.073713 3.506615 6.083423 2.957298 0.000000 6 N 2.560114 5.326239 8.705739 3.094918 4.810893 7 N 5.960622 4.643310 6.400526 2.824591 1.353463 8 N 7.159209 4.713935 5.975947 4.773210 2.188179 9 N 9.348039 12.813875 15.748214 9.486653 11.058667 10 C 3.851056 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372484 2.392313 3.829918 12 C 3.663042 2.940652 6.368662 2.407092 1.449619 13 C 5.014791 2.369919 4.133588 2.419612 2.855132 14 C 3.920880 4.115317 6.398705 2.823902 5.019498 15 C 1.745048 4.151704 7.838998 3.014545 4.311849 16 C 5.234234 1.352251 3.588345 3.734385 3.369538 17 C 6.251299 3.613608 3.610504 2.745975 3.613071 18 C 2.534346 6.247144 9.962935 4.362998 5.656121 19 C 6.542566 2.333216 2.343797 4.864673 4.395153 20 C 7.400014 4.108183 2.353820 4.133915 4.586346 21 C 5.942842 3.576962 5.813208 4.189444 1.340487 22 C 1.715562 6.006578 10.146957 5.111234 5.867902 23 C 7.497679 3.587469 1.341101 4.989528 4.889824 24 C 3.981617 7.622066 11.115766 5.148913 6.606795 25 C 7.097805 5.188745 6.301247 4.032985 2.089253 26 C 4.705642 8.724179 12.422788 6.530645 7.789063 27 C 4.968937 8.020903 11.039550 4.835890 6.609402 28 C 6.079628 9.992362 13.521554 7.446488 8.794840 29 C 6.287200 9.382045 12.256418 6.007845 7.765146 30 C 6.759447 10.288419 13.446887 7.222852 8.784915 31 C 8.190484 11.681290 14.707472 8.451273 10.023151 32 H 2.775284 2.360253 6.080106 3.304466 4.075737 33 H 3.334508 3.904171 7.419208 2.568645 2.075250 34 H 3.346022 2.317233 6.386493 3.352830 2.059631 35 H 4.387971 4.966479 6.945139 2.534410 5.202440 36 H 4.787593 3.924952 5.467799 3.116333 5.151491 37 H 3.827560 4.629331 7.092710 3.850253 5.928582 38 H 5.212911 4.584275 6.350715 0.972466 2.488878 39 H 6.458435 4.491683 4.493319 2.328602 3.847700 40 H 6.948980 2.570443 2.608375 5.836208 5.085343 41 H 8.352833 5.191097 2.597624 4.752810 5.391979 42 H 5.822913 3.152832 5.825070 4.845595 2.128035 43 H 2.452447 6.815650 11.105681 6.150796 6.683387 44 H 8.043860 6.190801 6.756447 4.633740 3.130106 45 H 4.439305 8.714741 12.667095 7.041137 8.081535 46 H 4.898187 7.387395 10.111360 3.882203 5.891589 47 H 6.780267 10.858742 14.518106 8.493273 9.731317 48 H 7.108247 9.845531 12.366833 6.148327 8.026274 6 7 8 9 10 6 N 0.000000 7 N 5.130268 0.000000 8 N 6.979988 2.254793 0.000000 9 N 7.612547 10.697948 12.767934 0.000000 10 C 3.203384 2.980927 4.424075 10.334281 0.000000 11 C 2.491426 4.471348 5.864650 10.046160 1.558375 12 C 3.551075 2.430197 3.603350 10.353250 1.548997 13 C 4.652168 3.361867 4.203298 11.780240 1.536037 14 C 3.034519 5.407030 6.926101 10.127900 2.553815 15 C 1.297424 4.929543 6.487618 8.869556 2.546984 16 C 5.509465 4.205400 4.389564 12.885807 2.574306 17 C 5.475740 3.644346 4.509944 12.167575 2.548410 18 C 1.379284 6.027049 7.802506 6.864834 4.411186 19 C 6.842341 5.099604 4.859984 14.184193 3.864219 20 C 6.815253 4.634747 4.967913 13.523807 3.842658 21 C 6.049072 2.199935 1.323605 12.300828 3.533923 22 C 2.314160 6.502298 7.984984 7.766155 4.791659 23 C 7.380635 5.253413 5.111341 14.449641 4.328432 24 C 2.458210 6.738678 8.669574 5.389340 5.515961 25 C 6.440672 1.321884 1.355362 11.802746 4.085029 26 C 3.736023 7.974255 9.821099 4.831787 6.818799 27 C 2.841322 6.461804 8.566219 4.832345 5.546848 28 C 4.873829 8.820960 10.747534 3.509326 7.912050 29 C 4.223920 7.475555 9.609690 3.509790 6.841021 30 C 5.069628 8.599543 10.652026 2.595179 7.922539 31 C 6.470769 9.730522 11.798646 1.159993 9.244023 32 H 3.327947 4.961068 5.978736 10.940126 2.140769 33 H 2.963657 2.720371 4.198928 9.368036 2.164683 34 H 3.990792 3.305019 3.917092 10.997476 2.197734 35 H 2.808365 5.334548 7.110478 9.347118 2.829926 36 H 4.068578 5.512330 6.830484 11.091593 2.771296 37 H 3.275018 6.411620 7.883654 10.194405 3.500352 38 H 3.769362 1.992636 4.082501 9.652602 1.934927 39 H 5.246928 3.539997 4.826447 11.463837 2.713405 40 H 7.577860 5.922427 5.387635 15.027222 4.725769 41 H 7.554733 5.218239 5.569383 13.929806 4.711392 42 H 6.374999 3.227743 2.152822 12.896867 3.924974 43 H 3.356717 7.350414 8.732372 7.730777 5.807815 44 H 7.161904 2.101101 2.150388 12.001428 4.923958 45 H 4.091007 8.430858 10.131137 5.633759 7.126027 46 H 2.472406 5.646741 7.817618 5.650009 4.744186 47 H 5.836495 9.801989 11.669118 3.492051 8.899939 48 H 4.856338 7.560074 9.748455 3.492512 7.154013 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495295 0.000000 16 C 3.166984 3.088383 1.393891 3.838010 4.492072 17 C 3.567044 3.638490 1.394848 3.628277 4.912627 18 C 3.672784 4.411552 5.890144 4.293265 2.217670 19 C 4.447795 4.387818 2.448942 4.861068 5.831810 20 C 4.744615 4.798032 2.438513 4.689411 6.168575 21 C 4.829764 2.528396 3.456398 6.032853 5.414018 22 C 3.915461 4.551052 6.181977 4.770540 2.436318 23 C 5.075500 5.073332 2.792495 5.193696 6.529358 24 C 4.941009 5.523380 7.021055 5.352711 3.585949 25 C 5.612396 3.475148 4.082742 6.531267 6.171751 26 C 6.160048 6.702885 8.326529 6.588479 4.722505 27 C 5.225863 5.710074 7.008863 5.442148 4.126440 28 C 7.353917 7.816514 9.424270 7.674039 5.972483 29 C 6.587247 6.980436 8.277340 6.710025 5.511135 30 C 7.538295 7.938149 9.403709 7.727679 6.302803 31 C 8.919001 9.261777 10.705441 9.041678 7.719909 32 H 1.093369 2.820463 2.635080 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184150 2.624530 34 H 2.746417 1.088995 2.863248 4.224677 3.072345 35 H 2.167545 4.191449 3.541558 1.090542 2.755588 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424239 2.713670 3.780690 3.754838 39 H 3.754629 3.880243 2.130405 3.633762 4.938849 40 H 5.160704 5.067992 3.424296 5.641640 6.474510 41 H 5.625672 5.706037 3.422494 5.392161 7.024247 42 H 4.987947 2.864166 3.752789 6.272079 5.569090 43 H 4.950316 5.421667 7.181542 5.813792 3.495957 44 H 6.467531 4.458257 4.880720 7.254568 7.021153 45 H 6.338564 6.920606 8.607334 6.861671 4.845968 46 H 4.582870 5.062890 6.147766 4.727682 3.726420 47 H 8.289245 8.742250 10.415553 8.629909 6.866063 48 H 7.054412 7.379948 8.513133 7.064584 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512210 4.146603 6.838995 4.231653 4.779696 22 C 6.655546 7.280626 1.367524 8.010966 8.550802 23 C 2.364913 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769768 1.475712 9.254055 9.142609 25 C 4.684393 4.172357 7.311616 5.295860 4.835210 26 C 9.124106 9.134302 2.510020 10.489381 10.501548 27 C 8.073709 7.529189 2.484021 9.380176 8.907313 28 C 10.313389 10.123056 3.780481 11.671356 11.503167 29 C 9.392492 8.694722 3.763646 10.680740 10.061194 30 C 10.434973 9.928169 4.269690 11.759693 11.305403 31 C 11.782705 11.147545 5.704853 13.092409 12.514315 32 H 2.751626 3.851086 4.310076 3.981717 4.821309 33 H 4.138235 4.472325 3.619672 5.461279 5.724292 34 H 2.923689 4.160109 4.698735 4.202660 5.157696 35 H 4.564422 3.834090 4.110043 5.586303 4.990226 36 H 3.375764 3.006458 5.356514 4.162726 3.855267 37 H 4.557371 4.631753 4.321665 5.525823 5.585502 38 H 3.997464 2.872392 4.913056 5.045467 4.186747 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413444 4.633236 7.090506 4.059983 5.146718 43 H 7.572831 8.317694 2.212357 8.917989 9.575033 44 H 5.568865 4.711390 8.037546 6.063864 5.265442 45 H 9.262025 9.535380 2.740327 10.627910 10.875470 46 H 7.296754 6.558385 2.673253 8.561058 7.928152 47 H 11.252751 11.158064 4.654798 12.618373 12.535891 48 H 9.717825 8.765440 4.630818 10.952224 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793430 8.844268 0.000000 24 C 7.842934 2.537896 9.783399 0.000000 25 C 2.091282 7.716038 5.337622 8.015690 0.000000 26 C 8.968602 3.031572 11.090637 1.400532 9.218921 27 C 7.911829 3.763489 9.721588 1.400280 7.722775 28 C 9.999052 4.411665 12.189180 2.421699 10.037919 29 C 9.059608 4.946479 10.951935 2.422017 8.678015 30 C 10.040994 5.207937 12.127688 2.794163 9.793598 31 C 11.272989 6.619144 13.399383 4.229348 10.874177 32 H 4.832726 4.221109 4.846573 5.693976 5.970464 33 H 3.238958 3.841546 6.110554 4.617382 3.884532 34 H 2.644533 4.519185 5.146454 5.957288 4.136236 35 H 6.343418 4.880608 5.735324 4.918554 6.513548 36 H 6.019900 5.791777 4.337555 6.413325 6.495718 37 H 6.910563 4.657027 5.955678 5.393433 7.551917 38 H 3.704684 5.656232 5.087380 5.588693 3.184520 39 H 4.595927 7.261572 3.369160 7.389752 4.182951 40 H 4.722154 8.516182 2.161388 9.973694 6.026420 41 H 5.584133 9.420608 2.144251 9.811962 5.309034 42 H 1.080325 6.935549 4.875537 8.213564 3.150641 43 H 7.626815 1.079885 9.814517 2.942678 8.520616 44 H 3.135540 8.553132 5.900939 8.605763 1.080410 45 H 9.184279 2.744568 11.344297 2.162199 9.659367 46 H 7.222053 4.025509 8.807307 2.146580 6.913850 47 H 10.899190 5.074820 13.184702 3.404353 11.000460 48 H 9.326991 5.884773 11.093187 3.404988 8.707462 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757505 4.828279 6.832144 6.066870 6.965470 34 H 7.023444 6.362554 8.230712 7.672641 8.517374 35 H 6.212371 4.762241 7.163729 5.942807 7.048777 36 H 7.669814 6.423024 8.738871 7.661700 8.736506 37 H 6.492498 5.654623 7.606935 6.901248 7.786378 38 H 6.948169 5.177819 7.789838 6.254163 7.489434 39 H 8.782790 6.971161 9.663792 8.044029 9.336559 40 H 11.151005 10.207383 12.381712 11.535203 12.558745 41 H 11.193705 9.449230 12.122566 10.524489 11.819395 42 H 9.270898 8.448469 10.383536 9.653862 10.558176 43 H 2.929468 4.299338 4.257899 5.300038 5.282891 44 H 9.812748 8.162309 10.524464 8.998446 10.153274 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279856 3.311401 0.000000 34 H 9.881679 2.593493 1.778245 0.000000 35 H 8.298121 3.058454 4.283803 4.731120 0.000000 36 H 10.024203 2.492584 4.743929 4.530573 1.775881 37 H 9.105272 2.474360 4.898118 4.856639 1.774419 38 H 8.656445 4.034876 2.572680 3.479115 3.481535 39 H 10.486965 4.307004 4.508511 4.617250 3.520164 40 H 13.918174 4.511761 6.141408 4.678062 6.461817 41 H 12.964749 5.797310 6.571435 6.157506 5.546185 42 H 11.838410 4.756447 3.632053 2.540604 6.742312 43 H 6.622805 5.156437 4.671901 5.293428 5.938712 44 H 11.138681 6.907505 4.774802 5.187902 7.120411 45 H 4.583630 6.828215 6.012147 7.076313 6.644646 46 H 4.597356 5.589824 4.283306 5.827597 3.960666 47 H 2.675805 8.947586 7.746698 9.088721 8.163807 48 H 2.675811 8.059965 6.517642 8.175714 6.188110 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815711 0.000000 39 H 3.152561 4.691479 2.393576 0.000000 40 H 4.970537 6.179388 6.022938 4.948347 0.000000 41 H 4.520246 6.286876 4.733694 2.493945 4.298062 42 H 6.245967 7.042933 4.522059 5.254040 4.318856 43 H 6.830358 5.623642 6.644715 8.319400 9.355930 44 H 7.183441 8.308055 3.708366 4.557544 6.825346 45 H 7.949725 6.655169 7.500101 9.294508 11.201768 46 H 5.631541 5.100182 4.219268 5.944305 9.440569 47 H 9.706799 8.492893 8.836097 10.724629 13.291470 48 H 7.932116 7.348957 6.309574 8.009294 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041876 0.000000 43 H 10.463811 7.606596 0.000000 44 H 5.539621 4.166563 9.360694 0.000000 45 H 11.637221 9.364675 2.295266 10.334922 0.000000 46 H 8.426100 7.827945 4.765971 7.323306 4.294920 47 H 13.175584 11.237073 4.714671 11.497261 2.454834 48 H 10.460055 10.014817 6.315970 8.904684 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289305012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868136297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2235 2109. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 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 0.000000581 -0.000003481 -0.000002245 2 9 0.000000384 -0.000002264 -0.000000369 3 9 -0.000000358 0.000002001 0.000000453 4 8 -0.000000306 0.000001704 0.000000564 5 7 0.000000255 -0.000000900 0.000003238 6 7 0.000000094 -0.000000379 -0.000001684 7 7 -0.000000032 0.000000593 0.000004252 8 7 0.000000128 -0.000000653 0.000005608 9 7 -0.000000331 0.000001942 -0.000000549 10 6 -0.000000086 0.000000237 0.000000190 11 6 0.000000027 -0.000000363 -0.000001763 12 6 0.000000261 -0.000001254 0.000001514 13 6 -0.000000124 0.000000564 0.000000304 14 6 -0.000000271 0.000001163 -0.000003065 15 6 0.000000156 -0.000001218 -0.000001860 16 6 0.000000078 -0.000000561 -0.000000158 17 6 -0.000000421 0.000002413 0.000000617 18 6 0.000000263 -0.000001515 -0.000001734 19 6 0.000000037 -0.000000138 0.000000023 20 6 -0.000000485 0.000002860 0.000000661 21 6 0.000000484 -0.000001750 0.000004192 22 6 0.000000502 -0.000003262 -0.000002218 23 6 -0.000000214 0.000001569 0.000000448 24 6 0.000000074 -0.000000807 -0.000001563 25 6 0.000000037 0.000000595 0.000005516 26 6 0.000000216 -0.000001758 -0.000002012 27 6 -0.000000169 0.000000838 -0.000000769 28 6 0.000000171 -0.000001088 -0.000001745 29 6 -0.000000328 0.000001627 -0.000000609 30 6 -0.000000137 0.000000611 -0.000001000 31 6 -0.000000222 0.000001344 -0.000000829 32 1 0.000000225 -0.000001419 -0.000002144 33 1 0.000000304 -0.000001528 0.000001613 34 1 0.000000481 -0.000002552 0.000001089 35 1 -0.000000430 0.000002165 -0.000002719 36 1 -0.000000365 0.000001745 -0.000003047 37 1 -0.000000220 0.000000693 -0.000004422 38 1 -0.000000237 0.000001748 0.000001963 39 1 -0.000000572 0.000003365 0.000000785 40 1 0.000000203 -0.000001160 -0.000000191 41 1 -0.000000716 0.000004205 0.000000944 42 1 0.000000569 -0.000002864 0.000003737 43 1 0.000000693 -0.000004373 -0.000002335 44 1 -0.000000155 0.000001637 0.000006555 45 1 0.000000481 -0.000003058 -0.000002621 46 1 -0.000000296 0.000001643 -0.000000467 47 1 0.000000274 -0.000001825 -0.000002142 48 1 -0.000000503 0.000002906 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006555 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000024 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 100 138 139 183 DE= -3.00D-11 DEPred=-3.41D-11 R= 8.81D-01 Trust test= 8.81D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00304 0.00408 0.00420 0.00473 0.00637 Eigenvalues --- 0.01024 0.01058 0.01208 0.01558 0.01653 Eigenvalues --- 0.01783 0.01882 0.01998 0.02103 0.02123 Eigenvalues --- 0.02152 0.02166 0.02200 0.02203 0.02214 Eigenvalues --- 0.02228 0.02245 0.02259 0.02269 0.02282 Eigenvalues --- 0.02286 0.02325 0.02327 0.02461 0.02480 Eigenvalues --- 0.02541 0.02708 0.03474 0.03984 0.04907 Eigenvalues --- 0.04979 0.05315 0.05549 0.05611 0.05657 Eigenvalues --- 0.05845 0.06033 0.06778 0.07005 0.07132 Eigenvalues --- 0.07999 0.08457 0.08613 0.09365 0.12472 Eigenvalues --- 0.14551 0.15366 0.15742 0.15939 0.15959 Eigenvalues --- 0.15996 0.16000 0.16009 0.16014 0.16018 Eigenvalues --- 0.16048 0.16102 0.16277 0.16552 0.17202 Eigenvalues --- 0.18480 0.19546 0.21846 0.22110 0.22169 Eigenvalues --- 0.22934 0.22988 0.23240 0.23986 0.24246 Eigenvalues --- 0.24554 0.24832 0.24911 0.25026 0.25326 Eigenvalues --- 0.25864 0.26200 0.26660 0.27441 0.27805 Eigenvalues --- 0.29081 0.29768 0.30218 0.31877 0.32365 Eigenvalues --- 0.32824 0.33790 0.34510 0.34553 0.34610 Eigenvalues --- 0.34657 0.34950 0.35086 0.35221 0.35465 Eigenvalues --- 0.35502 0.35549 0.35619 0.35649 0.35722 Eigenvalues --- 0.35786 0.36027 0.36074 0.36322 0.37479 Eigenvalues --- 0.39634 0.40760 0.42228 0.42617 0.43140 Eigenvalues --- 0.43681 0.44062 0.45875 0.46288 0.46721 Eigenvalues --- 0.46912 0.47218 0.47646 0.47778 0.48038 Eigenvalues --- 0.48984 0.50332 0.50478 0.52233 0.52482 Eigenvalues --- 0.53575 0.54968 0.56283 0.61150 0.63029 Eigenvalues --- 0.66167 0.82429 1.31726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.82208054D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03817330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 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3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.801044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701306 2.596195 2 9 0 -3.549692 -0.999824 1.766525 3 9 0 -6.991858 -0.956869 -1.398988 4 8 0 -0.814831 0.236494 -1.265640 5 7 0 -2.119194 2.019124 0.700694 6 7 0 1.555774 -1.052691 0.249862 7 7 0 -1.848935 2.725769 -0.421569 8 7 0 -3.658777 3.572139 0.623522 9 7 0 8.633155 0.990295 -1.670489 10 6 0 -1.514150 -0.222365 -0.134584 11 6 0 -0.878714 -1.580853 0.288815 12 6 0 -1.367188 0.817514 1.004032 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818942 -2.561847 -0.886570 15 6 0 0.489500 -1.408398 0.897814 16 6 0 -3.943045 -0.806092 0.487336 17 6 0 -3.470911 -0.247488 -1.767020 18 6 0 2.659024 -0.984267 1.074836 19 6 0 -5.286138 -0.988408 0.208155 20 6 0 -4.810068 -0.419794 -2.100280 21 6 0 -3.203797 2.529747 1.300532 22 6 0 2.417582 -1.300368 2.383235 23 6 0 -5.695396 -0.787351 -1.100658 24 6 0 3.954075 -0.573987 0.498433 25 6 0 -2.799275 3.644589 -0.421951 26 6 0 5.152260 -0.726550 1.207353 27 6 0 3.990511 -0.017054 -0.785811 28 6 0 6.357690 -0.323857 0.655588 29 6 0 5.190544 0.387140 -1.349145 30 6 0 6.379753 0.236111 -0.627255 31 6 0 7.625952 0.652923 -1.204328 32 1 0 -1.530205 -1.997644 1.061669 33 1 0 -0.313037 1.081604 1.107530 34 1 0 -1.735208 0.429369 1.952617 35 1 0 -0.160316 -2.178851 -1.666831 36 1 0 -1.815094 -2.714637 -1.308508 37 1 0 -0.436384 -3.527065 -0.546711 38 1 0 -1.012709 1.183301 -1.366088 39 1 0 -2.758103 0.033333 -2.532450 40 1 0 -5.983043 -1.274872 0.985290 41 1 0 -5.163970 -0.273333 -3.113414 42 1 0 -3.613152 2.120621 2.212753 43 1 0 3.102495 -1.307187 3.218099 44 1 0 -2.866901 4.390564 -1.200561 45 1 0 5.152770 -1.174153 2.194911 46 1 0 3.064228 0.097067 -1.336141 47 1 0 7.280694 -0.446772 1.210502 48 1 0 5.210205 0.820014 -2.342842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599886 4.266376 6.292659 0.000000 5 N 5.073716 3.506618 6.083424 2.957297 0.000000 6 N 2.560114 5.326241 8.705740 3.094917 4.810893 7 N 5.960623 4.643315 6.400534 2.824591 1.353463 8 N 7.159215 4.713937 5.975942 4.773205 2.188179 9 N 9.348039 12.813875 15.748213 9.486652 11.058663 10 C 3.851057 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107304 6.372485 2.392313 3.829918 12 C 3.663045 2.940653 6.368662 2.407092 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855133 14 C 3.920879 4.115316 6.398705 2.823902 5.019498 15 C 1.745048 4.151706 7.838999 3.014545 4.311850 16 C 5.234236 1.352251 3.588345 3.734385 3.369540 17 C 6.251299 3.613608 3.610504 2.745975 3.613071 18 C 2.534346 6.247146 9.962936 4.362998 5.656122 19 C 6.542568 2.333216 2.343797 4.864673 4.395154 20 C 7.400015 4.108183 2.353820 4.133915 4.586347 21 C 5.942848 3.576962 5.813201 4.189440 1.340487 22 C 1.715562 6.006581 10.146958 5.111235 5.867905 23 C 7.497681 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622067 11.115766 5.148913 6.606795 25 C 7.097808 5.188750 6.301252 4.032982 2.089253 26 C 4.705642 8.724180 12.422788 6.530645 7.789061 27 C 4.968937 8.020904 11.039550 4.835890 6.609403 28 C 6.079628 9.992363 13.521554 7.446487 8.794837 29 C 6.287200 9.382046 12.256417 6.007845 7.765146 30 C 6.759447 10.288420 13.446887 7.222851 8.784913 31 C 8.190484 11.681291 14.707471 8.451272 10.023148 32 H 2.775283 2.360253 6.080107 3.304466 4.075738 33 H 3.334509 3.904171 7.419209 2.568646 2.075250 34 H 3.346028 2.317234 6.386492 3.352831 2.059631 35 H 4.387970 4.966478 6.945138 2.534410 5.202439 36 H 4.787592 3.924951 5.467798 3.116333 5.151491 37 H 3.827559 4.629330 7.092709 3.850253 5.928582 38 H 5.212909 4.584276 6.350719 0.972466 2.488875 39 H 6.458436 4.491683 4.493319 2.328602 3.847699 40 H 6.948983 2.570443 2.608375 5.836208 5.085345 41 H 8.352833 5.191097 2.597624 4.752809 5.391979 42 H 5.822922 3.152827 5.825055 4.845591 2.128035 43 H 2.452447 6.815653 11.105683 6.150798 6.683391 44 H 8.043862 6.190807 6.756455 4.633738 3.130107 45 H 4.439305 8.714743 12.667096 7.041136 8.081532 46 H 4.898187 7.387397 10.111359 3.882204 5.891593 47 H 6.780266 10.858743 14.518106 8.493272 9.731313 48 H 7.108247 9.845532 12.366831 6.148327 8.026274 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979987 2.254792 0.000000 9 N 7.612547 10.697938 12.767929 0.000000 10 C 3.203384 2.980929 4.424072 10.334280 0.000000 11 C 2.491426 4.471350 5.864649 10.046161 1.558375 12 C 3.551076 2.430197 3.603350 10.353249 1.548997 13 C 4.652168 3.361873 4.203294 11.780240 1.536037 14 C 3.034519 5.407032 6.926098 10.127901 2.553815 15 C 1.297424 4.929542 6.487618 8.869556 2.546984 16 C 5.509466 4.205407 4.389563 12.885807 2.574306 17 C 5.475740 3.644352 4.509938 12.167573 2.548410 18 C 1.379284 6.027046 7.802508 6.864834 4.411187 19 C 6.842341 5.099611 4.859982 14.184192 3.864219 20 C 6.815253 4.634754 4.967907 13.523806 3.842657 21 C 6.049073 2.199935 1.323606 12.300826 3.533919 22 C 2.314160 6.502297 7.984989 7.766155 4.791661 23 C 7.380635 5.253421 5.111337 14.449640 4.328432 24 C 2.458210 6.738673 8.669575 5.389341 5.515961 25 C 6.440670 1.321884 1.355362 11.802736 4.085029 26 C 3.736023 7.974247 9.821098 4.831787 6.818798 27 C 2.841321 6.461801 8.566220 4.832345 5.546849 28 C 4.873829 8.820951 10.747531 3.509326 7.912050 29 C 4.223920 7.475550 9.609689 3.509790 6.841022 30 C 5.069627 8.599535 10.652024 2.595179 7.922539 31 C 6.470769 9.730513 11.798643 1.159993 9.244022 32 H 3.327947 4.961070 5.978736 10.940126 2.140769 33 H 2.963657 2.720369 4.198929 9.368035 2.164683 34 H 3.990794 3.305019 3.917093 10.997477 2.197733 35 H 2.808365 5.334548 7.110473 9.347119 2.829926 36 H 4.068579 5.512333 6.830480 11.091594 2.771296 37 H 3.275018 6.411621 7.883651 10.194408 3.500352 38 H 3.769359 1.992635 4.082496 9.652596 1.934928 39 H 5.246927 3.540002 4.826440 11.463835 2.713404 40 H 7.577861 5.922435 5.387634 15.027222 4.725769 41 H 7.554732 5.218246 5.569376 13.929804 4.711392 42 H 6.375001 3.227743 2.152822 12.896870 3.924969 43 H 3.356717 7.350413 8.732380 7.730778 5.807816 44 H 7.161900 2.101101 2.150388 12.001414 4.923958 45 H 4.091008 8.430850 10.131136 5.633759 7.126027 46 H 2.472404 5.646740 7.817621 5.650009 4.744187 47 H 5.836496 9.801979 11.669114 3.492051 8.899938 48 H 4.856337 7.560069 9.748454 3.492512 7.154013 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838009 4.492073 17 C 3.567044 3.638490 1.394848 3.628276 4.912627 18 C 3.672784 4.411554 5.890145 4.293265 2.217670 19 C 4.447795 4.387819 2.448942 4.861067 5.831811 20 C 4.744615 4.798031 2.438513 4.689410 6.168575 21 C 4.829763 2.528396 3.456393 6.032850 5.414020 22 C 3.915461 4.551055 6.181978 4.770539 2.436318 23 C 5.075500 5.073332 2.792495 5.193695 6.529359 24 C 4.941009 5.523381 7.021055 5.352711 3.585949 25 C 5.612396 3.475148 4.082744 6.531266 6.171750 26 C 6.160048 6.702885 8.326529 6.588481 4.722506 27 C 5.225863 5.710076 7.008863 5.442147 4.126440 28 C 7.353918 7.816513 9.424270 7.674041 5.972483 29 C 6.587246 6.980438 8.277340 6.710024 5.511134 30 C 7.538295 7.938149 9.403709 7.727679 6.302803 31 C 8.919002 9.261777 10.705440 9.041679 7.719909 32 H 1.093370 2.820464 2.635080 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184150 2.624529 34 H 2.746418 1.088995 2.863247 4.224678 3.072348 35 H 2.167545 4.191450 3.541557 1.090542 2.755588 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706014 4.018100 1.092474 2.726291 38 H 3.224470 2.424237 2.713673 3.780690 3.754835 39 H 3.754628 3.880243 2.130405 3.633762 4.938848 40 H 5.160704 5.067993 3.424296 5.641640 6.474511 41 H 5.625672 5.706037 3.422494 5.392160 7.024247 42 H 4.987945 2.864166 3.752779 6.272075 5.569092 43 H 4.950316 5.421671 7.181543 5.813790 3.495957 44 H 6.467531 4.458257 4.880724 7.254568 7.021151 45 H 6.338565 6.920605 8.607334 6.861674 4.845969 46 H 4.582869 5.062894 6.147767 4.727679 3.726419 47 H 8.289246 8.742249 10.415553 8.629911 6.866063 48 H 7.054412 7.379950 8.513132 7.064583 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630552 6.796697 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512206 4.146596 6.838999 4.231648 4.779688 22 C 6.655547 7.280626 1.367524 8.010968 8.550803 23 C 2.364912 2.384077 8.635270 1.385967 1.384972 24 C 7.900538 7.769768 1.475712 9.254056 9.142608 25 C 4.684397 4.172358 7.311615 5.295865 4.835213 26 C 9.124106 9.134301 2.510020 10.489382 10.501548 27 C 8.073710 7.529188 2.484021 9.380177 8.907312 28 C 10.313389 10.123055 3.780481 11.671357 11.503166 29 C 9.392492 8.694721 3.763646 10.680740 10.061192 30 C 10.434973 9.928168 4.269690 11.759693 11.305402 31 C 11.782705 11.147544 5.704853 13.092409 12.514314 32 H 2.751627 3.851086 4.310075 3.981718 4.821310 33 H 4.138235 4.472325 3.619674 5.461279 5.724293 34 H 2.923688 4.160108 4.698739 4.202659 5.157695 35 H 4.564421 3.834089 4.110043 5.586303 4.990225 36 H 3.375763 3.006457 5.356514 4.162725 3.855266 37 H 4.557370 4.631752 4.321665 5.525823 5.585501 38 H 3.997466 2.872396 4.913053 5.045470 4.186751 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839256 2.163306 8.902028 3.399864 1.083115 42 H 3.413435 4.633224 7.090513 4.059970 5.146704 43 H 7.572833 8.317695 2.212357 8.917991 9.575034 44 H 5.568871 4.711394 8.037542 6.063872 5.265448 45 H 9.262026 9.535380 2.740327 10.627912 10.875470 46 H 7.296755 6.558384 2.673253 8.561058 7.928151 47 H 11.252751 11.158063 4.654797 12.618374 12.535890 48 H 9.717825 8.765438 4.630817 10.952224 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793423 8.844269 0.000000 24 C 7.842937 2.537896 9.783399 0.000000 25 C 2.091282 7.716039 5.337626 8.015686 0.000000 26 C 8.968603 3.031572 11.090637 1.400532 9.218915 27 C 7.911832 3.763489 9.721588 1.400280 7.722772 28 C 9.999052 4.411665 12.189179 2.421699 10.037911 29 C 9.059609 4.946480 10.951934 2.422017 8.678011 30 C 10.040994 5.207938 12.127687 2.794163 9.793591 31 C 11.272988 6.619144 13.399382 4.229348 10.874168 32 H 4.832726 4.221108 4.846574 5.693976 5.970466 33 H 3.238960 3.841548 6.110554 4.617383 3.884531 34 H 2.644533 4.519191 5.146453 5.957291 4.136237 35 H 6.343415 4.880607 5.735323 4.918554 6.513546 36 H 6.019895 5.791776 4.337554 6.413325 6.495718 37 H 6.910561 4.657025 5.955678 5.393434 7.551916 38 H 3.704679 5.656229 5.087384 5.588689 3.184517 39 H 4.595919 7.261572 3.369160 7.389751 4.182950 40 H 4.722150 8.516184 2.161388 9.973694 6.026426 41 H 5.584125 9.420609 2.144251 9.811961 5.309036 42 H 1.080325 6.935559 4.875523 8.213570 3.150641 43 H 7.626824 1.079885 9.814519 2.942678 8.520619 44 H 3.135540 8.553132 5.900946 8.605758 1.080410 45 H 9.184280 2.744567 11.344297 2.162199 9.659361 46 H 7.222057 4.025510 8.807306 2.146580 6.913850 47 H 10.899190 5.074819 13.184702 3.404353 11.000451 48 H 9.326993 5.884774 11.093186 3.404988 8.707457 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073744 7.527794 8.391040 33 H 5.757504 4.828282 6.832142 6.066872 6.965470 34 H 7.023445 6.362558 8.230713 7.672644 8.517376 35 H 6.212373 4.762240 7.163731 5.942806 7.048778 36 H 7.669815 6.423022 8.738873 7.661700 8.736506 37 H 6.492500 5.654621 7.606938 6.901248 7.786379 38 H 6.948163 5.177816 7.789832 6.254159 7.489429 39 H 8.782789 6.971160 9.663790 8.044027 9.336557 40 H 11.151006 10.207383 12.381713 11.535203 12.558746 41 H 11.193705 9.449229 12.122564 10.524487 11.819393 42 H 9.270904 8.448474 10.383541 9.653866 10.558180 43 H 2.929467 4.299338 4.257898 5.300039 5.282891 44 H 9.812739 8.162304 10.524454 8.998439 10.153264 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279855 3.311400 0.000000 34 H 9.881680 2.593494 1.778245 0.000000 35 H 8.298122 3.058454 4.283803 4.731121 0.000000 36 H 10.024204 2.492584 4.743929 4.530573 1.775881 37 H 9.105274 2.474360 4.898118 4.856640 1.774419 38 H 8.656439 4.034876 2.572678 3.479113 3.481535 39 H 10.486963 4.307005 4.508511 4.617249 3.520163 40 H 13.918174 4.511762 6.141408 4.678061 6.461816 41 H 12.964747 5.797311 6.571436 6.157505 5.546183 42 H 11.838414 4.756445 3.632056 2.540605 6.742307 43 H 6.622806 5.156436 4.671904 5.293434 5.938711 44 H 11.138668 6.907507 4.774801 5.187903 7.120409 45 H 4.583630 6.828215 6.012144 7.076315 6.644649 46 H 4.597356 5.589822 4.283311 5.827602 3.960662 47 H 2.675805 8.947586 7.746695 9.088722 8.163809 48 H 2.675811 8.059964 6.517645 8.175717 6.188108 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980083 4.815711 0.000000 39 H 3.152560 4.691478 2.393580 0.000000 40 H 4.970536 6.179387 6.022941 4.948347 0.000000 41 H 4.520245 6.286875 4.733698 2.493945 4.298062 42 H 6.245959 7.042929 4.522054 5.254030 4.318844 43 H 6.830357 5.623640 6.644713 8.319400 9.355933 44 H 7.183441 8.308055 3.708364 4.557546 6.825354 45 H 7.949727 6.655173 7.500096 9.294507 11.201770 46 H 5.631538 5.100177 4.219267 5.944304 9.440570 47 H 9.706801 8.492897 8.836090 10.724627 13.291471 48 H 7.932114 7.348955 6.309571 8.009291 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041862 0.000000 43 H 10.463812 7.606609 0.000000 44 H 5.539627 4.166564 9.360695 0.000000 45 H 11.637221 9.364680 2.295264 10.334913 0.000000 46 H 8.426098 7.827951 4.765973 7.323304 4.294920 47 H 13.175583 11.237077 4.714670 11.497249 2.454834 48 H 10.460053 10.014822 6.315971 8.904677 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288697602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867528859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2389 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3340 2932. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000003474 -0.000002309 2 9 0.000000395 -0.000002241 -0.000000386 3 9 -0.000000350 0.000001992 0.000000464 4 8 -0.000000253 0.000001657 0.000000617 5 7 0.000000276 -0.000000848 0.000003117 6 7 0.000000037 -0.000000397 -0.000001649 7 7 -0.000000103 0.000000351 0.000004184 8 7 0.000000176 -0.000000565 0.000005735 9 7 -0.000000290 0.000001911 -0.000000600 10 6 -0.000000082 0.000000196 0.000000207 11 6 -0.000000016 -0.000000358 -0.000001735 12 6 0.000000189 -0.000001246 0.000001521 13 6 -0.000000140 0.000000653 0.000000225 14 6 -0.000000253 0.000001146 -0.000003088 15 6 0.000000196 -0.000001298 -0.000001863 16 6 0.000000048 -0.000000563 -0.000000115 17 6 -0.000000327 0.000002379 0.000000691 18 6 0.000000164 -0.000001583 -0.000001821 19 6 0.000000144 -0.000000166 0.000000111 20 6 -0.000000530 0.000002869 0.000000649 21 6 0.000000574 -0.000001724 0.000004209 22 6 0.000000510 -0.000003178 -0.000002090 23 6 -0.000000278 0.000001584 0.000000356 24 6 0.000000123 -0.000000768 -0.000001524 25 6 -0.000000002 0.000000522 0.000005563 26 6 0.000000318 -0.000001798 -0.000002002 27 6 -0.000000173 0.000000952 -0.000000865 28 6 0.000000176 -0.000001089 -0.000001802 29 6 -0.000000260 0.000001629 -0.000000544 30 6 -0.000000076 0.000000638 -0.000001077 31 6 -0.000000413 0.000001303 -0.000000686 32 1 0.000000217 -0.000001375 -0.000002178 33 1 0.000000270 -0.000001502 0.000001611 34 1 0.000000489 -0.000002546 0.000001076 35 1 -0.000000432 0.000002165 -0.000002719 36 1 -0.000000353 0.000001745 -0.000003035 37 1 -0.000000219 0.000000703 -0.000004421 38 1 -0.000000285 0.000001791 0.000001874 39 1 -0.000000573 0.000003383 0.000000784 40 1 0.000000182 -0.000001165 -0.000000195 41 1 -0.000000719 0.000004207 0.000000926 42 1 0.000000592 -0.000002801 0.000003779 43 1 0.000000703 -0.000004344 -0.000002312 44 1 -0.000000162 0.000001617 0.000006548 45 1 0.000000486 -0.000003089 -0.000002638 46 1 -0.000000298 0.000001666 -0.000000445 47 1 0.000000266 -0.000001867 -0.000002158 48 1 -0.000000521 0.000002923 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000066 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 100 138 139 184 DE= -1.05D-11 DEPred=-1.80D-12 R= 5.81D+00 Trust test= 5.81D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00305 0.00405 0.00447 0.00547 0.00673 Eigenvalues --- 0.01057 0.01099 0.01206 0.01558 0.01702 Eigenvalues --- 0.01816 0.01883 0.01998 0.02103 0.02123 Eigenvalues --- 0.02152 0.02167 0.02201 0.02203 0.02214 Eigenvalues --- 0.02228 0.02245 0.02259 0.02270 0.02285 Eigenvalues --- 0.02287 0.02325 0.02333 0.02466 0.02473 Eigenvalues --- 0.02546 0.02711 0.03549 0.03988 0.04895 Eigenvalues --- 0.04982 0.05331 0.05550 0.05612 0.05657 Eigenvalues --- 0.05844 0.06047 0.06787 0.07000 0.07173 Eigenvalues --- 0.08018 0.08467 0.08611 0.09364 0.12519 Eigenvalues --- 0.14553 0.15364 0.15743 0.15939 0.15958 Eigenvalues --- 0.15995 0.16000 0.16009 0.16015 0.16019 Eigenvalues --- 0.16048 0.16103 0.16278 0.16538 0.17247 Eigenvalues --- 0.18543 0.19597 0.21869 0.22114 0.22235 Eigenvalues --- 0.22932 0.23011 0.23239 0.23992 0.24239 Eigenvalues --- 0.24573 0.24859 0.24938 0.25027 0.25337 Eigenvalues --- 0.25866 0.26216 0.26666 0.27443 0.27805 Eigenvalues --- 0.29074 0.29767 0.30224 0.31877 0.32379 Eigenvalues --- 0.32837 0.33792 0.34510 0.34552 0.34611 Eigenvalues --- 0.34659 0.34949 0.35090 0.35222 0.35462 Eigenvalues --- 0.35502 0.35549 0.35619 0.35649 0.35722 Eigenvalues --- 0.35779 0.36023 0.36074 0.36320 0.37429 Eigenvalues --- 0.39628 0.40837 0.42236 0.42616 0.43143 Eigenvalues --- 0.43677 0.44061 0.45807 0.46174 0.46717 Eigenvalues --- 0.46908 0.47232 0.47644 0.47782 0.48059 Eigenvalues --- 0.48987 0.50317 0.50414 0.52260 0.52442 Eigenvalues --- 0.53595 0.54973 0.56284 0.61092 0.63009 Eigenvalues --- 0.66027 0.83419 1.31980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-9.89174725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05133535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.252516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701306 2.596189 2 9 0 -3.549687 -0.999798 1.766531 3 9 0 -6.991861 -0.956880 -1.398975 4 8 0 -0.814836 0.236493 -1.265653 5 7 0 -2.119194 2.019127 0.700687 6 7 0 1.555774 -1.052685 0.249859 7 7 0 -1.848963 2.725760 -0.421591 8 7 0 -3.658779 3.572141 0.623538 9 7 0 8.633167 0.990281 -1.670474 10 6 0 -1.514150 -0.222362 -0.134593 11 6 0 -0.878714 -1.580849 0.288807 12 6 0 -1.367180 0.817520 1.004019 13 6 0 -2.998763 -0.433020 -0.467695 14 6 0 -0.818939 -2.561844 -0.886577 15 6 0 0.489500 -1.408394 0.897809 16 6 0 -3.943044 -0.806080 0.487341 17 6 0 -3.470915 -0.247501 -1.767023 18 6 0 2.659023 -0.984262 1.074835 19 6 0 -5.286138 -0.988401 0.208164 20 6 0 -4.810073 -0.419811 -2.100278 21 6 0 -3.203782 2.529755 1.300547 22 6 0 2.417579 -1.300366 2.383233 23 6 0 -5.695398 -0.787358 -1.100650 24 6 0 3.954076 -0.573983 0.498437 25 6 0 -2.799303 3.644580 -0.421957 26 6 0 5.152261 -0.726571 1.207350 27 6 0 3.990513 -0.017028 -0.785798 28 6 0 6.357694 -0.323881 0.655588 29 6 0 5.190549 0.387163 -1.349129 30 6 0 6.379759 0.236108 -0.627245 31 6 0 7.625961 0.652914 -1.204315 32 1 0 -1.530205 -1.997640 1.061660 33 1 0 -0.313029 1.081613 1.107504 34 1 0 -1.735188 0.429376 1.952610 35 1 0 -0.160310 -2.178849 -1.666836 36 1 0 -1.815090 -2.714633 -1.308518 37 1 0 -0.436382 -3.527062 -0.546716 38 1 0 -1.012725 1.183297 -1.366110 39 1 0 -2.758109 0.033313 -2.532458 40 1 0 -5.983040 -1.274856 0.985304 41 1 0 -5.163977 -0.273361 -3.113413 42 1 0 -3.613113 2.120638 2.212783 43 1 0 3.102490 -1.307185 3.218099 44 1 0 -2.866949 4.390547 -1.200574 45 1 0 5.152769 -1.174192 2.194901 46 1 0 3.064230 0.097112 -1.336123 47 1 0 7.280699 -0.446816 1.210497 48 1 0 5.210212 0.820053 -2.342818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755347 4.676626 0.000000 4 O 4.599892 4.266376 6.292658 0.000000 5 N 5.073717 3.506599 6.083427 2.957301 0.000000 6 N 2.560114 5.326239 8.705740 3.094924 4.810890 7 N 5.960635 4.643288 6.400510 2.824591 1.353463 8 N 7.159209 4.713911 5.975954 4.773218 2.188179 9 N 9.348039 12.813873 15.748227 9.486667 11.058671 10 C 3.851059 2.891727 5.669524 1.406729 2.467396 11 C 2.834487 3.107311 6.372481 2.392313 3.829917 12 C 3.663046 2.940647 6.368667 2.407091 1.449619 13 C 5.014789 2.369919 4.133587 2.419612 2.855132 14 C 3.920877 4.115332 6.398705 2.823899 5.019499 15 C 1.745048 4.151705 7.838995 3.014550 4.311849 16 C 5.234230 1.352251 3.588345 3.734384 3.369531 17 C 6.251295 3.613607 3.610504 2.745974 3.613079 18 C 2.534346 6.247141 9.962934 4.363007 5.656120 19 C 6.542559 2.333216 2.343797 4.864672 4.395148 20 C 7.400009 4.108183 2.353820 4.133914 4.586355 21 C 5.942837 3.576945 5.813226 4.189451 1.340487 22 C 1.715562 6.006573 10.146952 5.111244 5.867904 23 C 7.497672 3.587469 1.341101 4.989527 4.889826 24 C 3.981616 7.622063 11.115769 5.148923 6.606795 25 C 7.097814 5.188719 6.301234 4.032988 2.089253 26 C 4.705641 8.724175 12.422789 6.530658 7.789071 27 C 4.968937 8.020900 11.039559 4.835899 6.609394 28 C 6.079627 9.992360 13.521558 7.446501 8.794848 29 C 6.287199 9.382043 12.256429 6.007856 7.765140 30 C 6.759446 10.288417 13.446896 7.222864 8.784917 31 C 8.190483 11.681288 14.707483 8.451286 10.023154 32 H 2.775281 2.360263 6.080098 3.304465 4.075736 33 H 3.334522 3.904170 7.419211 2.568641 2.075251 34 H 3.346016 2.317233 6.386504 3.352830 2.059630 35 H 4.387967 4.966492 6.945146 2.534409 5.202441 36 H 4.787590 3.924973 5.467800 3.116326 5.151492 37 H 3.827555 4.629345 7.092706 3.850252 5.928581 38 H 5.212924 4.584269 6.350709 0.972466 2.488882 39 H 6.458433 4.491683 4.493320 2.328601 3.847713 40 H 6.948974 2.570444 2.608374 5.836207 5.085335 41 H 8.352827 5.191097 2.597624 4.752809 5.391990 42 H 5.822899 3.152822 5.825106 4.845603 2.128035 43 H 2.452447 6.815644 11.105675 6.150807 6.683390 44 H 8.043873 6.190772 6.756423 4.633743 3.130106 45 H 4.439303 8.714738 12.667092 7.041149 8.081548 46 H 4.898187 7.387392 10.111370 3.882209 5.891572 47 H 6.780265 10.858739 14.518109 8.493287 9.731330 48 H 7.108247 9.845529 12.366848 6.148336 8.026263 6 7 8 9 10 6 N 0.000000 7 N 5.130276 0.000000 8 N 6.979987 2.254793 0.000000 9 N 7.612547 10.697974 12.767946 0.000000 10 C 3.203385 2.980922 4.424077 10.334286 0.000000 11 C 2.491427 4.471346 5.864650 10.046162 1.558375 12 C 3.551068 2.430197 3.603350 10.353246 1.548997 13 C 4.652169 3.361854 4.203300 11.780249 1.536037 14 C 3.034520 5.407026 6.926104 10.127902 2.553816 15 C 1.297424 4.929549 6.487617 8.869557 2.546985 16 C 5.509466 4.205381 4.389553 12.885812 2.574306 17 C 5.475741 3.644338 4.509960 12.167590 2.548410 18 C 1.379284 6.027064 7.802507 6.864833 4.411188 19 C 6.842341 5.099584 4.859976 14.184199 3.864219 20 C 6.815254 4.634737 4.967931 13.523823 3.842657 21 C 6.049066 2.199934 1.323606 12.300826 3.533926 22 C 2.314160 6.502315 7.984984 7.766154 4.791662 23 C 7.380635 5.253397 5.111347 14.449653 4.328432 24 C 2.458210 6.738696 8.669577 5.389340 5.515964 25 C 6.440679 1.321884 1.355362 11.802774 4.085027 26 C 3.736021 7.974282 9.821110 4.831786 6.818803 27 C 2.841324 6.461812 8.566215 4.832345 5.546850 28 C 4.873828 8.820989 10.747547 3.509326 7.912055 29 C 4.223922 7.475567 9.609689 3.509791 6.841024 30 C 5.069628 8.599565 10.652034 2.595179 7.922543 31 C 6.470770 9.730547 11.798657 1.159993 9.244027 32 H 3.327947 4.961064 5.978733 10.940126 2.140769 33 H 2.963647 2.720376 4.198929 9.368027 2.164682 34 H 3.990777 3.305019 3.917091 10.997461 2.197734 35 H 2.808365 5.334546 7.110485 9.347119 2.829928 36 H 4.068579 5.512320 6.830488 11.091595 2.771296 37 H 3.275021 6.411616 7.883655 10.194408 3.500352 38 H 3.769372 1.992637 4.082509 9.652623 1.934927 39 H 5.246929 3.539997 4.826471 11.463855 2.713404 40 H 7.577860 5.922405 5.387620 15.027226 4.725769 41 H 7.554734 5.218233 5.569409 13.929826 4.711392 42 H 6.374986 3.227742 2.152822 12.896851 3.924980 43 H 3.356717 7.350434 8.732373 7.730775 5.807818 44 H 7.161914 2.101101 2.150388 12.001471 4.923953 45 H 4.091005 8.430890 10.131152 5.633759 7.126031 46 H 2.472410 5.646736 7.817606 5.650009 4.744186 47 H 5.836494 9.802024 11.669136 3.492050 8.899944 48 H 4.856340 7.560079 9.748450 3.492513 7.154015 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088383 1.393891 3.838019 4.492072 17 C 3.567039 3.638495 1.394847 3.628271 4.912625 18 C 3.672783 4.411547 5.890145 4.293265 2.217670 19 C 4.447795 4.387820 2.448942 4.861075 5.831808 20 C 4.744610 4.798037 2.438513 4.689406 6.168573 21 C 4.829765 2.528396 3.456407 6.032858 5.414014 22 C 3.915461 4.551051 6.181977 4.770538 2.436318 23 C 5.075497 5.073336 2.792495 5.193697 6.529356 24 C 4.941010 5.523374 7.021058 5.352712 3.585949 25 C 5.612394 3.475148 4.082732 6.531265 6.171755 26 C 6.160046 6.702885 8.326533 6.588474 4.722504 27 C 5.225867 5.710060 7.008867 5.442157 4.126442 28 C 7.353917 7.816513 9.424275 7.674035 5.972482 29 C 6.587250 6.980424 8.277347 6.710033 5.511136 30 C 7.538296 7.938143 9.403715 7.727680 6.302803 31 C 8.919003 9.261772 10.705449 9.041679 7.719909 32 H 1.093369 2.820466 2.635076 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184147 2.624530 34 H 2.746415 1.088995 2.863254 4.224677 3.072335 35 H 2.167545 4.191448 3.541564 1.090542 2.755587 36 H 2.171109 4.245534 2.704408 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726291 38 H 3.224472 2.424241 2.713665 3.780687 3.754847 39 H 3.754621 3.880249 2.130405 3.633750 4.938847 40 H 5.160706 5.067993 3.424296 5.641651 6.474509 41 H 5.625665 5.706044 3.422494 5.392153 7.024244 42 H 4.987948 2.864165 3.752806 6.272088 5.569080 43 H 4.950316 5.421667 7.181541 5.813789 3.495956 44 H 6.467528 4.458257 4.880706 7.254563 7.021159 45 H 6.338560 6.920611 8.607336 6.861660 4.845965 46 H 4.582876 5.062869 6.147771 4.727699 3.726424 47 H 8.289243 8.742253 10.415558 8.629901 6.866061 48 H 7.054417 7.379933 8.513140 7.064597 6.144328 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630550 6.796699 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512209 4.146625 6.838988 4.231658 4.779720 22 C 6.655542 7.280626 1.367524 8.010961 8.550801 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900538 7.769774 1.475712 9.254056 9.142614 25 C 4.684372 4.172357 7.311628 5.295839 4.835208 26 C 9.124106 9.134308 2.510020 10.489380 10.501553 27 C 8.073711 7.529199 2.484021 9.380180 8.907324 28 C 10.313390 10.123065 3.780481 11.671358 11.503174 29 C 9.392496 8.694734 3.763646 10.680745 10.061207 30 C 10.434975 9.928180 4.269690 11.759697 11.305415 31 C 11.782709 11.147558 5.704853 13.092414 12.514329 32 H 2.751627 3.851077 4.310074 3.981714 4.821300 33 H 4.138236 4.472326 3.619669 5.461280 5.724295 34 H 2.923695 4.160118 4.698719 4.202668 5.157706 35 H 4.564433 3.834091 4.110042 5.586314 4.990229 36 H 3.375777 3.006448 5.356514 4.162737 3.855259 37 H 4.557377 4.631745 4.321665 5.525828 5.585493 38 H 3.997458 2.872388 4.913071 5.045460 4.186742 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865428 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413457 4.633266 7.090488 4.060004 5.146755 43 H 7.572826 8.317694 2.212357 8.917982 9.575031 44 H 5.568839 4.711383 8.037564 6.063835 5.265429 45 H 9.262023 9.535383 2.740326 10.627907 10.875471 46 H 7.296757 6.558395 2.673253 8.561063 7.928164 47 H 11.252752 11.158071 4.654797 12.618374 12.535898 48 H 9.717829 8.765454 4.630818 10.952231 10.099614 21 22 23 24 25 21 C 0.000000 22 C 6.887796 0.000000 23 C 4.793447 8.844264 0.000000 24 C 7.842927 2.537896 9.783402 0.000000 25 C 2.091282 7.716051 5.337608 8.015706 0.000000 26 C 8.968601 3.031572 11.090639 1.400532 9.218947 27 C 7.911816 3.763487 9.721596 1.400280 7.722782 28 C 9.999052 4.411665 12.189184 2.421699 10.037948 29 C 9.059596 4.946478 10.951945 2.422017 8.678027 30 C 10.040989 5.207936 12.127696 2.794162 9.793621 31 C 11.272986 6.619143 13.399393 4.229348 10.874203 32 H 4.832726 4.221107 4.846566 5.693976 5.970459 33 H 3.238956 3.841552 6.110556 4.617374 3.884536 34 H 2.644531 4.519172 5.146464 5.957271 4.136236 35 H 6.343425 4.880605 5.735331 4.918554 6.513551 36 H 6.019908 5.791775 4.337556 6.413325 6.495711 37 H 6.910565 4.657024 5.955675 5.393435 7.551914 38 H 3.704692 5.656248 5.087374 5.588711 3.184525 39 H 4.595952 7.261574 3.369160 7.389760 4.182961 40 H 4.722152 8.516176 2.161388 9.973693 6.026394 41 H 5.584162 9.420607 2.144251 9.811969 5.309038 42 H 1.080325 6.935529 4.875571 8.213545 3.150641 43 H 7.626807 1.079885 9.814512 2.942677 8.520631 44 H 3.135540 8.553151 5.900916 8.605788 1.080410 45 H 9.184282 2.744568 11.344295 2.162199 9.659398 46 H 7.222033 4.025508 8.807316 2.146580 6.913845 47 H 10.899194 5.074820 13.184706 3.404353 11.000495 48 H 9.326976 5.884772 11.093200 3.404988 8.707468 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803837 6.149330 8.073742 7.527797 8.391040 33 H 5.757507 4.828258 6.832143 6.066851 6.965460 34 H 7.023432 6.362532 8.230699 7.672620 8.517357 35 H 6.212365 4.762251 7.163724 5.942816 7.048778 36 H 7.669808 6.423032 8.738867 7.661708 8.736507 37 H 6.492490 5.654636 7.606929 6.901260 7.786380 38 H 6.948191 5.177832 7.789861 6.254177 7.489453 39 H 8.782798 6.971173 9.663803 8.044044 9.336573 40 H 11.151003 10.207385 12.381712 11.535207 12.558747 41 H 11.193711 9.449243 12.122575 10.524505 11.819409 42 H 9.270883 8.448446 10.383521 9.653840 10.558158 43 H 2.929469 4.299335 4.257898 5.300036 5.282889 44 H 9.812784 8.162325 10.524505 8.998468 10.153309 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279846 3.311408 0.000000 34 H 9.881663 2.593496 1.778245 0.000000 35 H 8.298122 3.058454 4.283795 4.731118 0.000000 36 H 10.024205 2.492585 4.743926 4.530578 1.775881 37 H 9.105274 2.474359 4.898116 4.856638 1.774419 38 H 8.656465 4.034875 2.572680 3.479117 3.481534 39 H 10.486982 4.306994 4.508511 4.617257 3.520159 40 H 13.918177 4.511761 6.141410 4.678069 6.461830 41 H 12.964766 5.797299 6.571438 6.157517 5.546184 42 H 11.838393 4.756449 3.632048 2.540602 6.742321 43 H 6.622804 5.156435 4.671909 5.293415 5.938709 44 H 11.138720 6.907498 4.774807 5.187902 7.120412 45 H 4.583630 6.828209 6.012157 7.076305 6.644634 46 H 4.597356 5.589828 4.283273 5.827571 3.960685 47 H 2.675805 8.947583 7.746703 9.088711 8.163798 48 H 2.675812 8.059968 6.517617 8.175691 6.188124 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980071 4.815710 0.000000 39 H 3.152542 4.691466 2.393574 0.000000 40 H 4.970552 6.179396 6.022931 4.948347 0.000000 41 H 4.520233 6.286863 4.733689 2.493945 4.298062 42 H 6.245982 7.042937 4.522068 5.254071 4.318871 43 H 6.830356 5.623638 6.644733 8.319403 9.355922 44 H 7.183429 8.308051 3.708369 4.557549 6.825312 45 H 7.949714 6.655154 7.500125 9.294513 11.201764 46 H 5.631556 5.100204 4.219273 5.944318 9.440573 47 H 9.706791 8.492883 8.836123 10.724640 13.291469 48 H 7.932128 7.348974 6.309584 8.009311 11.863977 41 42 43 44 45 41 H 0.000000 42 H 6.041918 0.000000 43 H 10.463810 7.606573 0.000000 44 H 5.539615 4.166563 9.360717 0.000000 45 H 11.637222 9.364663 2.295270 10.334963 0.000000 46 H 8.426114 7.827918 4.765968 7.323308 4.294920 47 H 13.175593 11.237061 4.714672 11.497309 2.454834 48 H 10.460076 10.014793 6.315967 8.904700 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833777 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287856949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866688224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2445 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2062 123. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000500 -0.000003432 -0.000002262 2 9 0.000000405 -0.000002305 -0.000000321 3 9 -0.000000333 0.000002014 0.000000461 4 8 -0.000000290 0.000001668 0.000000581 5 7 0.000000080 -0.000000855 0.000003340 6 7 0.000000011 -0.000000464 -0.000001544 7 7 0.000000018 0.000000813 0.000003980 8 7 0.000000501 -0.000000980 0.000005600 9 7 -0.000000434 0.000001910 -0.000000544 10 6 0.000000056 0.000000161 0.000000161 11 6 0.000000104 -0.000000463 -0.000001767 12 6 0.000000313 -0.000001376 0.000001467 13 6 -0.000000067 0.000000676 0.000000260 14 6 -0.000000302 0.000001168 -0.000003068 15 6 0.000000170 -0.000001147 -0.000001912 16 6 0.000000219 -0.000000519 0.000000052 17 6 -0.000000569 0.000002411 0.000000378 18 6 0.000000371 -0.000001405 -0.000001691 19 6 -0.000000216 -0.000000165 -0.000000115 20 6 -0.000000370 0.000002865 0.000000698 21 6 0.000000148 -0.000001659 0.000004352 22 6 0.000000546 -0.000003322 -0.000002258 23 6 -0.000000236 0.000001562 0.000000468 24 6 0.000000082 -0.000000854 -0.000001590 25 6 0.000000051 0.000000674 0.000005495 26 6 0.000000195 -0.000001733 -0.000002093 27 6 -0.000000170 0.000000858 -0.000000755 28 6 0.000000099 -0.000001058 -0.000001795 29 6 -0.000000300 0.000001555 -0.000000525 30 6 -0.000000164 0.000000578 -0.000001034 31 6 -0.000000085 0.000001429 -0.000000812 32 1 0.000000180 -0.000001427 -0.000002127 33 1 0.000000329 -0.000001444 0.000001624 34 1 0.000000418 -0.000002598 0.000001105 35 1 -0.000000445 0.000002169 -0.000002693 36 1 -0.000000402 0.000001737 -0.000003059 37 1 -0.000000215 0.000000694 -0.000004433 38 1 -0.000000251 0.000001818 0.000001955 39 1 -0.000000568 0.000003357 0.000000828 40 1 0.000000232 -0.000001164 -0.000000160 41 1 -0.000000716 0.000004208 0.000000986 42 1 0.000000536 -0.000002882 0.000003720 43 1 0.000000736 -0.000004366 -0.000002332 44 1 -0.000000136 0.000001629 0.000006573 45 1 0.000000476 -0.000003080 -0.000002582 46 1 -0.000000300 0.000001636 -0.000000466 47 1 0.000000290 -0.000001816 -0.000002144 48 1 -0.000000494 0.000002921 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000056 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 138 139 185 DE= 3.18D-11 DEPred=-2.25D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00305 0.00404 0.00420 0.00556 0.00660 Eigenvalues --- 0.01052 0.01101 0.01206 0.01557 0.01696 Eigenvalues --- 0.01797 0.01883 0.01998 0.02103 0.02123 Eigenvalues --- 0.02152 0.02167 0.02201 0.02203 0.02214 Eigenvalues --- 0.02229 0.02245 0.02259 0.02269 0.02284 Eigenvalues --- 0.02287 0.02325 0.02333 0.02466 0.02468 Eigenvalues --- 0.02545 0.02710 0.03552 0.03986 0.04888 Eigenvalues --- 0.04982 0.05331 0.05550 0.05612 0.05658 Eigenvalues --- 0.05844 0.06048 0.06778 0.06997 0.07162 Eigenvalues --- 0.08026 0.08468 0.08610 0.09365 0.12498 Eigenvalues --- 0.14558 0.15360 0.15742 0.15939 0.15959 Eigenvalues --- 0.15995 0.16000 0.16009 0.16014 0.16019 Eigenvalues --- 0.16048 0.16103 0.16283 0.16545 0.17263 Eigenvalues --- 0.18547 0.19594 0.21870 0.22107 0.22221 Eigenvalues --- 0.22934 0.22999 0.23237 0.23996 0.24243 Eigenvalues --- 0.24576 0.24857 0.24932 0.25027 0.25329 Eigenvalues --- 0.25865 0.26200 0.26667 0.27444 0.27804 Eigenvalues --- 0.29066 0.29762 0.30227 0.31879 0.32390 Eigenvalues --- 0.32842 0.33783 0.34510 0.34553 0.34610 Eigenvalues --- 0.34663 0.34946 0.35089 0.35215 0.35458 Eigenvalues --- 0.35501 0.35548 0.35616 0.35651 0.35723 Eigenvalues --- 0.35779 0.36023 0.36074 0.36321 0.37409 Eigenvalues --- 0.39671 0.40835 0.42240 0.42617 0.43143 Eigenvalues --- 0.43697 0.44056 0.45837 0.46210 0.46716 Eigenvalues --- 0.46905 0.47245 0.47644 0.47786 0.48094 Eigenvalues --- 0.48974 0.50318 0.50403 0.52289 0.52462 Eigenvalues --- 0.53617 0.54973 0.56284 0.61101 0.62942 Eigenvalues --- 0.65971 0.83802 1.32108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.09897340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05207130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84316 0.00000 0.00000 0.00001 0.00001 -2.84315 D6 -0.75741 0.00000 0.00000 0.00001 0.00001 -0.75740 D7 1.35578 -0.00000 0.00000 0.00001 0.00001 1.35579 D8 3.03744 0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05840 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0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 -0.00000 -0.00000 -0.92113 D31 1.25055 -0.00000 0.00000 -0.00000 -0.00000 1.25054 D32 -2.98698 -0.00000 0.00000 -0.00000 -0.00000 -2.98699 D33 -2.99194 -0.00000 0.00000 -0.00001 -0.00001 -2.99194 D34 -0.82026 -0.00000 0.00000 -0.00001 -0.00001 -0.82027 D35 1.22540 -0.00000 0.00000 -0.00001 -0.00001 1.22539 D36 1.17490 0.00000 0.00000 -0.00000 -0.00000 1.17489 D37 -2.93661 0.00000 0.00000 -0.00000 -0.00000 -2.93662 D38 -0.89096 0.00000 0.00000 -0.00000 -0.00000 -0.89096 D39 1.23018 -0.00000 0.00000 -0.00001 -0.00001 1.23017 D40 -0.85397 -0.00000 0.00000 -0.00000 -0.00000 -0.85397 D41 -2.96116 -0.00000 0.00000 -0.00001 -0.00001 -2.96117 D42 -2.99821 -0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20083 -0.00000 0.00000 -0.00000 -0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 -0.00000 -0.00000 -0.90637 D45 -0.88801 -0.00000 0.00000 -0.00001 -0.00001 -0.88802 D46 -2.97216 -0.00000 0.00000 -0.00000 -0.00000 -2.97216 D47 1.20383 -0.00000 0.00000 -0.00000 -0.00000 1.20383 D48 -3.07150 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D49 0.06365 0.00000 0.00000 -0.00000 -0.00000 0.06364 D50 1.14882 0.00000 0.00000 -0.00000 -0.00000 1.14881 D51 -1.99922 0.00000 0.00000 -0.00001 -0.00001 -1.99922 D52 -0.96988 0.00000 0.00000 -0.00000 -0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 -0.00000 -0.00000 2.16527 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 -0.00000 -0.00000 1.92999 D64 -1.22226 0.00000 0.00000 -0.00000 -0.00000 -1.22226 D65 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0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 -0.00000 0.00000 -0.00001 -0.00001 -2.92632 D90 0.21690 -0.00000 0.00000 -0.00000 -0.00000 0.21690 D91 0.22995 -0.00000 0.00000 -0.00001 -0.00001 0.22994 D92 -2.91002 -0.00000 0.00000 -0.00000 -0.00000 -2.91002 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.248152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701306 2.596193 2 9 0 -3.549690 -0.999812 1.766528 3 9 0 -6.991859 -0.956875 -1.398983 4 8 0 -0.814833 0.236491 -1.265646 5 7 0 -2.119192 2.019126 0.700690 6 7 0 1.555774 -1.052691 0.249861 7 7 0 -1.848941 2.725767 -0.421578 8 7 0 -3.658775 3.572141 0.623524 9 7 0 8.633158 0.990296 -1.670482 10 6 0 -1.514149 -0.222365 -0.134587 11 6 0 -0.878715 -1.580852 0.288814 12 6 0 -1.367184 0.817517 1.004026 13 6 0 -2.998762 -0.433021 -0.467693 14 6 0 -0.818943 -2.561848 -0.886570 15 6 0 0.489500 -1.408397 0.897813 16 6 0 -3.943044 -0.806086 0.487339 17 6 0 -3.470912 -0.247495 -1.767021 18 6 0 2.659024 -0.984266 1.074835 19 6 0 -5.286138 -0.988405 0.208159 20 6 0 -4.810070 -0.419803 -2.100279 21 6 0 -3.203791 2.529750 1.300534 22 6 0 2.417581 -1.300368 2.383234 23 6 0 -5.695397 -0.787354 -1.100654 24 6 0 3.954075 -0.573986 0.498434 25 6 0 -2.799281 3.644588 -0.421956 26 6 0 5.152261 -0.726566 1.207348 27 6 0 3.990510 -0.017037 -0.785802 28 6 0 6.357692 -0.323872 0.655585 29 6 0 5.190544 0.387158 -1.349135 30 6 0 6.379754 0.236112 -0.627250 31 6 0 7.625954 0.652925 -1.204322 32 1 0 -1.530206 -1.997642 1.061667 33 1 0 -0.313033 1.081607 1.107519 34 1 0 -1.735200 0.429373 1.952614 35 1 0 -0.160316 -2.178854 -1.666831 36 1 0 -1.815095 -2.714637 -1.308509 37 1 0 -0.436386 -3.527066 -0.546709 38 1 0 -1.012714 1.183298 -1.366097 39 1 0 -2.758105 0.033322 -2.532453 40 1 0 -5.983042 -1.274864 0.985297 41 1 0 -5.163973 -0.273348 -3.113413 42 1 0 -3.613139 2.120627 2.212759 43 1 0 3.102494 -1.307186 3.218099 44 1 0 -2.866912 4.390560 -1.200568 45 1 0 5.152771 -1.174182 2.194901 46 1 0 3.064226 0.097096 -1.336128 47 1 0 7.280697 -0.446800 1.210494 48 1 0 5.210205 0.820044 -2.342826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599889 4.266376 6.292658 0.000000 5 N 5.073717 3.506611 6.083427 2.957298 0.000000 6 N 2.560114 5.326240 8.705739 3.094920 4.810892 7 N 5.960628 4.643307 6.400530 2.824592 1.353463 8 N 7.159213 4.713928 5.975949 4.773209 2.188179 9 N 9.348039 12.813873 15.748217 9.486656 11.058661 10 C 3.851058 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372483 2.392313 3.829918 12 C 3.663046 2.940651 6.368664 2.407092 1.449619 13 C 5.014792 2.369919 4.133588 2.419612 2.855134 14 C 3.920878 4.115321 6.398703 2.823901 5.019499 15 C 1.745048 4.151706 7.838997 3.014547 4.311849 16 C 5.234235 1.352251 3.588345 3.734385 3.369537 17 C 6.251298 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247144 9.962935 4.363002 5.656121 19 C 6.542565 2.333216 2.343797 4.864673 4.395153 20 C 7.400013 4.108183 2.353820 4.133914 4.586352 21 C 5.942845 3.576955 5.813209 4.189443 1.340487 22 C 1.715562 6.006578 10.146956 5.111239 5.867905 23 C 7.497678 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622065 11.115767 5.148916 6.606793 25 C 7.097810 5.188740 6.301250 4.032984 2.089253 26 C 4.705642 8.724179 12.422788 6.530650 7.789067 27 C 4.968937 8.020901 11.039552 4.835892 6.609393 28 C 6.079628 9.992362 13.521555 7.446492 8.794842 29 C 6.287199 9.382043 12.256421 6.007847 7.765137 30 C 6.759446 10.288418 13.446889 7.222855 8.784911 31 C 8.190483 11.681289 14.707475 8.451276 10.023146 32 H 2.775282 2.360256 6.080103 3.304466 4.075738 33 H 3.334514 3.904171 7.419210 2.568644 2.075251 34 H 3.346024 2.317233 6.386497 3.352830 2.059631 35 H 4.387969 4.966483 6.945140 2.534411 5.202441 36 H 4.787591 3.924958 5.467797 3.116331 5.151492 37 H 3.827557 4.629335 7.092706 3.850254 5.928582 38 H 5.212914 4.584273 6.350717 0.972466 2.488877 39 H 6.458435 4.491683 4.493319 2.328601 3.847706 40 H 6.948980 2.570443 2.608375 5.836208 5.085342 41 H 8.352831 5.191097 2.597624 4.752809 5.391985 42 H 5.822915 3.152822 5.825070 4.845594 2.128035 43 H 2.452447 6.815650 11.105680 6.150801 6.683391 44 H 8.043866 6.190797 6.756450 4.633740 3.130106 45 H 4.439305 8.714742 12.667094 7.041142 8.081543 46 H 4.898186 7.387392 10.111362 3.882203 5.891574 47 H 6.780266 10.858742 14.518106 8.493278 9.731321 48 H 7.108247 9.845528 12.366836 6.148328 8.026260 6 7 8 9 10 6 N 0.000000 7 N 5.130269 0.000000 8 N 6.979987 2.254792 0.000000 9 N 7.612547 10.697944 12.767929 0.000000 10 C 3.203384 2.980928 4.424074 10.334281 0.000000 11 C 2.491427 4.471349 5.864649 10.046162 1.558375 12 C 3.551073 2.430197 3.603350 10.353245 1.548997 13 C 4.652169 3.361869 4.203296 11.780242 1.536037 14 C 3.034520 5.407032 6.926100 10.127905 2.553816 15 C 1.297424 4.929545 6.487617 8.869557 2.546985 16 C 5.509466 4.205400 4.389559 12.885808 2.574307 17 C 5.475740 3.644351 4.509947 12.167578 2.548410 18 C 1.379284 6.027052 7.802507 6.864833 4.411187 19 C 6.842341 5.099605 4.859981 14.184194 3.864220 20 C 6.815253 4.634753 4.967917 13.523811 3.842657 21 C 6.049071 2.199935 1.323606 12.300822 3.533921 22 C 2.314160 6.502303 7.984988 7.766154 4.791661 23 C 7.380635 5.253417 5.111342 14.449644 4.328432 24 C 2.458210 6.738679 8.669574 5.389341 5.515962 25 C 6.440672 1.321884 1.355362 11.802743 4.085029 26 C 3.736022 7.974261 9.821105 4.831787 6.818800 27 C 2.841323 6.461797 8.566211 4.832345 5.546847 28 C 4.873828 8.820964 10.747538 3.509326 7.912051 29 C 4.223921 7.475547 9.609680 3.509791 6.841020 30 C 5.069628 8.599541 10.652023 2.595179 7.922539 31 C 6.470770 9.730519 11.798642 1.159993 9.244023 32 H 3.327947 4.961069 5.978734 10.940126 2.140769 33 H 2.963653 2.720370 4.198929 9.368028 2.164683 34 H 3.990788 3.305019 3.917093 10.997468 2.197734 35 H 2.808365 5.334550 7.110478 9.347123 2.829927 36 H 4.068579 5.512330 6.830482 11.091597 2.771296 37 H 3.275020 6.411621 7.883652 10.194413 3.500352 38 H 3.769363 1.992637 4.082500 9.652603 1.934927 39 H 5.246927 3.540005 4.826452 11.463842 2.713404 40 H 7.577860 5.922427 5.387630 15.027222 4.725769 41 H 7.554732 5.218247 5.569390 13.929812 4.711392 42 H 6.374996 3.227743 2.152822 12.896860 3.924972 43 H 3.356717 7.350420 8.732378 7.730776 5.807817 44 H 7.161905 2.101101 2.150388 12.001426 4.923958 45 H 4.091006 8.430868 10.131148 5.633759 7.126030 46 H 2.472408 5.646726 7.817603 5.650009 4.744183 47 H 5.836495 9.801996 11.669125 3.492051 8.899941 48 H 4.856339 7.560060 9.748440 3.492512 7.154011 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838012 4.492072 17 C 3.567042 3.638492 1.394848 3.628273 4.912626 18 C 3.672784 4.411551 5.890145 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861069 5.831810 20 C 4.744613 4.798034 2.438513 4.689407 6.168574 21 C 4.829763 2.528396 3.456397 6.032852 5.414018 22 C 3.915461 4.551054 6.181978 4.770539 2.436318 23 C 5.075498 5.073334 2.792495 5.193694 6.529357 24 C 4.941010 5.523378 7.021055 5.352713 3.585949 25 C 5.612396 3.475148 4.082742 6.531267 6.171752 26 C 6.160047 6.702887 8.326530 6.588477 4.722505 27 C 5.225865 5.710065 7.008863 5.442155 4.126441 28 C 7.353917 7.816513 9.424272 7.674038 5.972482 29 C 6.587248 6.980428 8.277341 6.710032 5.511135 30 C 7.538296 7.938145 9.403710 7.727682 6.302803 31 C 8.919002 9.261772 10.705442 9.041682 7.719909 32 H 1.093370 2.820464 2.635079 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184149 2.624529 34 H 2.746416 1.088995 2.863249 4.224677 3.072343 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163677 4.706013 4.018099 1.092474 2.726291 38 H 3.224471 2.424237 2.713671 3.780690 3.754839 39 H 3.754625 3.880246 2.130405 3.633757 4.938847 40 H 5.160705 5.067993 3.424296 5.641643 6.474510 41 H 5.625669 5.706040 3.422494 5.392156 7.024245 42 H 4.987944 2.864166 3.752786 6.272077 5.569088 43 H 4.950316 5.421670 7.181542 5.813790 3.495956 44 H 6.467531 4.458257 4.880720 7.254568 7.021154 45 H 6.338562 6.920611 8.607335 6.861665 4.845967 46 H 4.582873 5.062876 6.147766 4.727693 3.726421 47 H 8.289244 8.742252 10.415555 8.629906 6.866062 48 H 7.054415 7.379936 8.513133 7.064594 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796698 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512206 4.146606 6.838995 4.231651 4.779699 22 C 6.655546 7.280626 1.367524 8.010965 8.550802 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769770 1.475712 9.254056 9.142610 25 C 4.684390 4.172361 7.311618 5.295859 4.835216 26 C 9.124106 9.134303 2.510020 10.489381 10.501549 27 C 8.073709 7.529191 2.484021 9.380177 8.907315 28 C 10.313389 10.123058 3.780481 11.671357 11.503168 29 C 9.392492 8.694725 3.763646 10.680740 10.061196 30 C 10.434973 9.928171 4.269690 11.759694 11.305406 31 C 11.782706 11.147548 5.704853 13.092410 12.514319 32 H 2.751627 3.851083 4.310075 3.981717 4.821306 33 H 4.138236 4.472326 3.619672 5.461280 5.724294 34 H 2.923690 4.160112 4.698731 4.202663 5.157699 35 H 4.564425 3.834089 4.110043 5.586306 4.990225 36 H 3.375767 3.006452 5.356515 4.162728 3.855261 37 H 4.557371 4.631748 4.321666 5.525823 5.585496 38 H 3.997464 2.872395 4.913059 5.045467 4.186749 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839256 2.163306 8.902028 3.399864 1.083115 42 H 3.413439 4.633237 7.090505 4.059979 5.146720 43 H 7.572831 8.317694 2.212357 8.917988 9.575033 44 H 5.568862 4.711395 8.037549 6.063863 5.265447 45 H 9.262026 9.535381 2.740326 10.627911 10.875470 46 H 7.296753 6.558387 2.673253 8.561058 7.928155 47 H 11.252752 11.158066 4.654797 12.618374 12.535892 48 H 9.717824 8.765442 4.630817 10.952225 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793431 8.844267 0.000000 24 C 7.842933 2.537896 9.783400 0.000000 25 C 2.091282 7.716043 5.337624 8.015691 0.000000 26 C 8.968606 3.031573 11.090638 1.400532 9.218928 27 C 7.911820 3.763487 9.721590 1.400280 7.722767 28 C 9.999054 4.411665 12.189181 2.421699 10.037924 29 C 9.059598 4.946478 10.951937 2.422017 8.678007 30 C 10.040989 5.207937 12.127690 2.794163 9.793596 31 C 11.272984 6.619143 13.399386 4.229348 10.874174 32 H 4.832725 4.221107 4.846571 5.693976 5.970464 33 H 3.238959 3.841550 6.110555 4.617378 3.884533 34 H 2.644533 4.519184 5.146457 5.957283 4.136237 35 H 6.343418 4.880606 5.735325 4.918555 6.513549 36 H 6.019899 5.791776 4.337553 6.413326 6.495716 37 H 6.910561 4.657025 5.955675 5.393436 7.551916 38 H 3.704683 5.656236 5.087382 5.588695 3.184520 39 H 4.595931 7.261572 3.369160 7.389754 4.182957 40 H 4.722150 8.516181 2.161388 9.973693 6.026417 41 H 5.584138 9.420608 2.144251 9.811963 5.309042 42 H 1.080325 6.935550 4.875537 8.213561 3.150642 43 H 7.626819 1.079885 9.814516 2.942677 8.520623 44 H 3.135540 8.553138 5.900941 8.605766 1.080410 45 H 9.184288 2.744569 11.344296 2.162199 9.659379 46 H 7.222038 4.025508 8.807308 2.146580 6.913835 47 H 10.899195 5.074820 13.184703 3.404353 11.000468 48 H 9.326977 5.884772 11.093190 3.404988 8.707447 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149328 8.073743 7.527796 8.391041 33 H 5.757507 4.828267 6.832143 6.066858 6.965463 34 H 7.023442 6.362543 8.230708 7.672631 8.517366 35 H 6.212368 4.762249 7.163728 5.942815 7.048780 36 H 7.669811 6.423030 8.738870 7.661707 8.736509 37 H 6.492495 5.654633 7.606935 6.901259 7.786383 38 H 6.948173 5.177817 7.789842 6.254161 7.489435 39 H 8.782792 6.971164 9.663794 8.044032 9.336562 40 H 11.151005 10.207382 12.381712 11.535203 12.558745 41 H 11.193706 9.449233 12.122568 10.524493 11.819399 42 H 9.270900 8.448458 10.383536 9.653851 10.558170 43 H 2.929468 4.299335 4.257898 5.300036 5.282889 44 H 9.812756 8.162302 10.524471 8.998439 10.153274 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279848 3.311402 0.000000 34 H 9.881671 2.593493 1.778245 0.000000 35 H 8.298125 3.058454 4.283801 4.731119 0.000000 36 H 10.024207 2.492585 4.743927 4.530574 1.775881 37 H 9.105279 2.474359 4.898117 4.856638 1.774419 38 H 8.656445 4.034875 2.572678 3.479114 3.481536 39 H 10.486969 4.307000 4.508512 4.617252 3.520161 40 H 13.918174 4.511762 6.141408 4.678064 6.461821 41 H 12.964753 5.797305 6.571437 6.157510 5.546182 42 H 11.838404 4.756444 3.632054 2.540604 6.742310 43 H 6.622804 5.156436 4.671906 5.293427 5.938710 44 H 11.138679 6.907505 4.774803 5.187903 7.120412 45 H 4.583630 6.828212 6.012154 7.076315 6.644639 46 H 4.597356 5.589826 4.283287 5.827583 3.960679 47 H 2.675805 8.947585 7.746700 9.088720 8.163803 48 H 2.675811 8.059966 6.517626 8.175700 6.188121 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815712 0.000000 39 H 3.152552 4.691473 2.393580 0.000000 40 H 4.970541 6.179389 6.022938 4.948347 0.000000 41 H 4.520238 6.286869 4.733697 2.493945 4.298062 42 H 6.245964 7.042929 4.522058 5.254043 4.318850 43 H 6.830357 5.623639 6.644720 8.319401 9.355929 44 H 7.183439 8.308056 3.708366 4.557552 6.825343 45 H 7.949719 6.655161 7.500108 9.294509 11.201768 46 H 5.631552 5.100198 4.219261 5.944308 9.440569 47 H 9.706796 8.492890 8.836102 10.724632 13.291470 48 H 7.932125 7.348972 6.309569 8.009297 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041880 0.000000 43 H 10.463811 7.606598 0.000000 44 H 5.539630 4.166564 9.360702 0.000000 45 H 11.637220 9.364682 2.295269 10.334935 0.000000 46 H 8.426103 7.827929 4.765969 7.323292 4.294920 47 H 13.175586 11.237076 4.714671 11.497271 2.454834 48 H 10.460060 10.014802 6.315967 8.904670 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288201253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867032509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000528 -0.000003476 -0.000002381 2 9 0.000000363 -0.000002210 -0.000000422 3 9 -0.000000376 0.000001999 0.000000456 4 8 -0.000000235 0.000001625 0.000000624 5 7 0.000000096 -0.000000926 0.000003300 6 7 0.000000083 -0.000000264 -0.000001567 7 7 0.000000075 0.000000423 0.000003979 8 7 0.000000225 -0.000000842 0.000005785 9 7 -0.000000425 0.000001894 -0.000000524 10 6 -0.000000085 0.000000124 0.000000213 11 6 0.000000002 -0.000000363 -0.000001769 12 6 0.000000318 -0.000001328 0.000001507 13 6 -0.000000173 0.000000682 0.000000170 14 6 -0.000000264 0.000001130 -0.000003120 15 6 0.000000174 -0.000001330 -0.000001759 16 6 0.000000054 -0.000000621 -0.000000001 17 6 -0.000000346 0.000002415 0.000000684 18 6 0.000000170 -0.000001591 -0.000001863 19 6 0.000000128 -0.000000131 0.000000065 20 6 -0.000000561 0.000002843 0.000000672 21 6 0.000000457 -0.000001483 0.000004104 22 6 0.000000560 -0.000003219 -0.000002122 23 6 -0.000000205 0.000001591 0.000000373 24 6 0.000000147 -0.000000807 -0.000001511 25 6 -0.000000042 0.000000573 0.000005713 26 6 0.000000251 -0.000001749 -0.000002030 27 6 -0.000000181 0.000000918 -0.000000869 28 6 0.000000087 -0.000001188 -0.000001575 29 6 -0.000000427 0.000001615 -0.000000585 30 6 -0.000000230 0.000000631 -0.000001085 31 6 0.000000024 0.000001423 -0.000000893 32 1 0.000000214 -0.000001369 -0.000002169 33 1 0.000000299 -0.000001473 0.000001629 34 1 0.000000444 -0.000002535 0.000001087 35 1 -0.000000431 0.000002170 -0.000002714 36 1 -0.000000354 0.000001748 -0.000003024 37 1 -0.000000216 0.000000710 -0.000004431 38 1 -0.000000275 0.000001857 0.000001862 39 1 -0.000000554 0.000003363 0.000000778 40 1 0.000000196 -0.000001158 -0.000000189 41 1 -0.000000721 0.000004201 0.000000927 42 1 0.000000602 -0.000002778 0.000003711 43 1 0.000000718 -0.000004359 -0.000002318 44 1 -0.000000161 0.000001610 0.000006530 45 1 0.000000496 -0.000003078 -0.000002639 46 1 -0.000000271 0.000001654 -0.000000447 47 1 0.000000321 -0.000001850 -0.000002148 48 1 -0.000000500 0.000002930 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006530 RMS 0.000001808 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 0.000000055 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 138 139 186 DE= 9.09D-13 DEPred=-8.25D-12 R=-1.10D-01 Trust test=-1.10D-01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00305 0.00398 0.00452 0.00548 0.00679 Eigenvalues --- 0.01050 0.01112 0.01205 0.01557 0.01711 Eigenvalues --- 0.01813 0.01884 0.01998 0.02103 0.02123 Eigenvalues --- 0.02152 0.02167 0.02201 0.02203 0.02214 Eigenvalues --- 0.02228 0.02246 0.02259 0.02271 0.02285 Eigenvalues --- 0.02288 0.02326 0.02333 0.02462 0.02468 Eigenvalues --- 0.02552 0.02713 0.03550 0.03988 0.04871 Eigenvalues --- 0.04981 0.05331 0.05550 0.05612 0.05656 Eigenvalues --- 0.05844 0.06038 0.06784 0.06984 0.07193 Eigenvalues --- 0.07997 0.08468 0.08607 0.09365 0.12508 Eigenvalues --- 0.14555 0.15354 0.15747 0.15939 0.15958 Eigenvalues --- 0.15995 0.16000 0.16009 0.16014 0.16021 Eigenvalues --- 0.16047 0.16104 0.16280 0.16541 0.17257 Eigenvalues --- 0.18548 0.19604 0.21879 0.22108 0.22275 Eigenvalues --- 0.22934 0.23022 0.23234 0.23996 0.24251 Eigenvalues --- 0.24575 0.24864 0.24941 0.25027 0.25330 Eigenvalues --- 0.25870 0.26213 0.26668 0.27443 0.27795 Eigenvalues --- 0.29064 0.29752 0.30232 0.31877 0.32404 Eigenvalues --- 0.32844 0.33780 0.34510 0.34551 0.34610 Eigenvalues --- 0.34663 0.34942 0.35090 0.35215 0.35457 Eigenvalues --- 0.35499 0.35548 0.35619 0.35651 0.35723 Eigenvalues --- 0.35779 0.36024 0.36074 0.36321 0.37414 Eigenvalues --- 0.39654 0.40835 0.42240 0.42617 0.43147 Eigenvalues --- 0.43680 0.44061 0.45830 0.46188 0.46714 Eigenvalues --- 0.46904 0.47260 0.47644 0.47786 0.48084 Eigenvalues --- 0.48962 0.50325 0.50427 0.52312 0.52458 Eigenvalues --- 0.53636 0.54973 0.56284 0.61099 0.62942 Eigenvalues --- 0.65978 0.83820 1.32101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.10351378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05195295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 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0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.129237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701325 2.596185 2 9 0 -3.549686 -0.999782 1.766536 3 9 0 -6.991863 -0.956875 -1.398966 4 8 0 -0.814837 0.236487 -1.265658 5 7 0 -2.119186 2.019128 0.700681 6 7 0 1.555772 -1.052686 0.249860 7 7 0 -1.848955 2.725759 -0.421597 8 7 0 -3.658772 3.572141 0.623530 9 7 0 8.633161 0.990304 -1.670464 10 6 0 -1.514148 -0.222364 -0.134595 11 6 0 -0.878715 -1.580852 0.288807 12 6 0 -1.367173 0.817520 1.004014 13 6 0 -2.998763 -0.433019 -0.467693 14 6 0 -0.818943 -2.561849 -0.886577 15 6 0 0.489498 -1.408400 0.897808 16 6 0 -3.943044 -0.806071 0.487345 17 6 0 -3.470916 -0.247507 -1.767023 18 6 0 2.659023 -0.984270 1.074834 19 6 0 -5.286138 -0.988389 0.208171 20 6 0 -4.810075 -0.419816 -2.100275 21 6 0 -3.203775 2.529757 1.300541 22 6 0 2.417579 -1.300384 2.383230 23 6 0 -5.695400 -0.787354 -1.100643 24 6 0 3.954074 -0.573985 0.498437 25 6 0 -2.799296 3.644579 -0.421966 26 6 0 5.152260 -0.726576 1.207349 27 6 0 3.990509 -0.017021 -0.785793 28 6 0 6.357691 -0.323880 0.655589 29 6 0 5.190544 0.387176 -1.349122 30 6 0 6.379755 0.236119 -0.627240 31 6 0 7.625956 0.652932 -1.204308 32 1 0 -1.530208 -1.997641 1.061660 33 1 0 -0.313021 1.081611 1.107496 34 1 0 -1.735180 0.429379 1.952607 35 1 0 -0.160314 -2.178856 -1.666837 36 1 0 -1.815094 -2.714636 -1.308517 37 1 0 -0.436388 -3.527066 -0.546715 38 1 0 -1.012724 1.183292 -1.366116 39 1 0 -2.758110 0.033300 -2.532459 40 1 0 -5.983041 -1.274838 0.985314 41 1 0 -5.163980 -0.273373 -3.113410 42 1 0 -3.613105 2.120641 2.212777 43 1 0 3.102492 -1.307210 3.218095 44 1 0 -2.866942 4.390545 -1.200584 45 1 0 5.152769 -1.174204 2.194896 46 1 0 3.064225 0.097121 -1.336117 47 1 0 7.280697 -0.446817 1.210496 48 1 0 5.210205 0.820073 -2.342809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755346 4.676626 0.000000 4 O 4.599899 4.266376 6.292658 0.000000 5 N 5.073728 3.506593 6.083428 2.957301 0.000000 6 N 2.560114 5.326238 8.705739 3.094923 4.810883 7 N 5.960647 4.643282 6.400512 2.824591 1.353463 8 N 7.159221 4.713899 5.975950 4.773216 2.188179 9 N 9.348039 12.813867 15.748226 9.486663 11.058652 10 C 3.851064 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107316 6.372480 2.392313 3.829917 12 C 3.663056 2.940645 6.368668 2.407091 1.449619 13 C 5.014792 2.369919 4.133587 2.419612 2.855132 14 C 3.920872 4.115340 6.398705 2.823898 5.019499 15 C 1.745048 4.151707 7.838994 3.014552 4.311849 16 C 5.234233 1.352251 3.588345 3.734384 3.369527 17 C 6.251296 3.613608 3.610504 2.745974 3.613083 18 C 2.534346 6.247140 9.962933 4.363009 5.656118 19 C 6.542560 2.333216 2.343797 4.864672 4.395146 20 C 7.400009 4.108183 2.353820 4.133914 4.586358 21 C 5.942848 3.576933 5.813223 4.189449 1.340487 22 C 1.715562 6.006574 10.146951 5.111250 5.867910 23 C 7.497672 3.587469 1.341101 4.989526 4.889827 24 C 3.981616 7.622060 11.115768 5.148923 6.606787 25 C 7.097826 5.188710 6.301233 4.032987 2.089253 26 C 4.705641 8.724173 12.422787 6.530658 7.789065 27 C 4.968937 8.020894 11.039557 4.835896 6.609379 28 C 6.079627 9.992356 13.521557 7.446500 8.794838 29 C 6.287199 9.382036 12.256427 6.007851 7.765122 30 C 6.759446 10.288411 13.446894 7.222861 8.784901 31 C 8.190484 11.681282 14.707482 8.451282 10.023137 32 H 2.775281 2.360268 6.080095 3.304465 4.075737 33 H 3.334536 3.904169 7.419212 2.568640 2.075251 34 H 3.346024 2.317231 6.386507 3.352830 2.059631 35 H 4.387964 4.966499 6.945147 2.534408 5.202440 36 H 4.787586 3.924982 5.467801 3.116325 5.151492 37 H 3.827546 4.629354 7.092706 3.850251 5.928581 38 H 5.212933 4.584267 6.350709 0.972466 2.488882 39 H 6.458434 4.491683 4.493320 2.328601 3.847718 40 H 6.948974 2.570444 2.608374 5.836207 5.085331 41 H 8.352826 5.191097 2.597624 4.752808 5.391996 42 H 5.822909 3.152807 5.825101 4.845601 2.128035 43 H 2.452447 6.815644 11.105675 6.150814 6.683399 44 H 8.043885 6.190764 6.756422 4.633742 3.130106 45 H 4.439304 8.714737 12.667091 7.041151 8.081546 46 H 4.898187 7.387386 10.111368 3.882204 5.891554 47 H 6.780266 10.858736 14.518107 8.493287 9.731321 48 H 7.108247 9.845521 12.366845 6.148330 8.026241 6 7 8 9 10 6 N 0.000000 7 N 5.130270 0.000000 8 N 6.979980 2.254793 0.000000 9 N 7.612548 10.697955 12.767925 0.000000 10 C 3.203382 2.980922 4.424074 10.334281 0.000000 11 C 2.491427 4.471346 5.864648 10.046163 1.558375 12 C 3.551060 2.430197 3.603350 10.353230 1.548997 13 C 4.652167 3.361854 4.203295 11.780245 1.536037 14 C 3.034523 5.407026 6.926101 10.127909 2.553816 15 C 1.297424 4.929550 6.487616 8.869557 2.546986 16 C 5.509464 4.205378 4.389544 12.885808 2.574307 17 C 5.475740 3.644343 4.509961 12.167588 2.548410 18 C 1.379284 6.027063 7.802505 6.864834 4.411188 19 C 6.842340 5.099582 4.859967 14.184196 3.864219 20 C 6.815252 4.634742 4.967931 13.523822 3.842657 21 C 6.049059 2.199935 1.323605 12.300806 3.533924 22 C 2.314160 6.502323 7.984991 7.766154 4.791665 23 C 7.380634 5.253399 5.111343 14.449651 4.328432 24 C 2.458210 6.738689 8.669569 5.389341 5.515961 25 C 6.440673 1.321884 1.355363 11.802754 4.085026 26 C 3.736021 7.974277 9.821105 4.831787 6.818801 27 C 2.841324 6.461797 8.566200 4.832346 5.546844 28 C 4.873828 8.820979 10.747537 3.509326 7.912052 29 C 4.223921 7.475548 9.609670 3.509792 6.841017 30 C 5.069628 8.599550 10.652018 2.595179 7.922538 31 C 6.470770 9.730529 11.798638 1.159993 9.244022 32 H 3.327947 4.961065 5.978730 10.940127 2.140769 33 H 2.963638 2.720375 4.198930 9.368008 2.164682 34 H 3.990768 3.305019 3.917091 10.997444 2.197734 35 H 2.808369 5.334546 7.110482 9.347127 2.829928 36 H 4.068582 5.512320 6.830485 11.091602 2.771296 37 H 3.275026 6.411616 7.883652 10.194419 3.500352 38 H 3.769370 1.992638 4.082507 9.652615 1.934927 39 H 5.246927 3.540005 4.826475 11.463854 2.713403 40 H 7.577859 5.922402 5.387608 15.027222 4.725769 41 H 7.554732 5.218241 5.569412 13.929826 4.711391 42 H 6.374978 3.227742 2.152822 12.896832 3.924977 43 H 3.356717 7.350444 8.732384 7.730775 5.807822 44 H 7.161909 2.101101 2.150388 12.001449 4.923953 45 H 4.091005 8.430889 10.131152 5.633759 7.126031 46 H 2.472409 5.646718 7.817587 5.650010 4.744178 47 H 5.836494 9.802016 11.669128 3.492050 8.899942 48 H 4.856340 7.560055 9.748425 3.492514 7.154007 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166988 3.088382 1.393891 3.838024 4.492072 17 C 3.567036 3.638497 1.394848 3.628267 4.912624 18 C 3.672784 4.411543 5.890145 4.293266 2.217670 19 C 4.447796 4.387820 2.448942 4.861079 5.831808 20 C 4.744607 4.798040 2.438513 4.689403 6.168571 21 C 4.829763 2.528396 3.456403 6.032856 5.414013 22 C 3.915461 4.551055 6.181978 4.770536 2.436318 23 C 5.075496 5.073337 2.792495 5.193697 6.529354 24 C 4.941010 5.523366 7.021056 5.352715 3.585949 25 C 5.612393 3.475148 4.082730 6.531264 6.171755 26 C 6.160046 6.702879 8.326531 6.588476 4.722504 27 C 5.225866 5.710046 7.008864 5.442162 4.126442 28 C 7.353917 7.816504 9.424273 7.674038 5.972482 29 C 6.587250 6.980408 8.277342 6.710039 5.511136 30 C 7.538296 7.938130 9.403712 7.727685 6.302803 31 C 8.919003 9.261757 10.705445 9.041686 7.719910 32 H 1.093370 2.820468 2.635074 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184146 2.624530 34 H 2.746415 1.088995 2.863255 4.224678 3.072332 35 H 2.167545 4.191446 3.541565 1.090542 2.755587 36 H 2.171109 4.245535 2.704410 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726290 38 H 3.224472 2.424241 2.713665 3.780686 3.754849 39 H 3.754617 3.880251 2.130405 3.633743 4.938845 40 H 5.160708 5.067992 3.424296 5.641656 6.474509 41 H 5.625662 5.706047 3.422494 5.392147 7.024241 42 H 4.987946 2.864165 3.752801 6.272085 5.569078 43 H 4.950316 5.421673 7.181543 5.813786 3.495956 44 H 6.467527 4.458257 4.880704 7.254562 7.021160 45 H 6.338561 6.920608 8.607335 6.861660 4.845966 46 H 4.582875 5.062853 6.147766 4.727705 3.726423 47 H 8.289244 8.742245 10.415556 8.629904 6.866061 48 H 7.054417 7.379914 8.513135 7.064604 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796699 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512200 4.146626 6.838985 4.231650 4.779721 22 C 6.655543 7.280627 1.367524 8.010961 8.550801 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900535 7.769773 1.475712 9.254054 9.142613 25 C 4.684367 4.172360 7.311627 5.295834 4.835211 26 C 9.124104 9.134307 2.510020 10.489379 10.501552 27 C 8.073707 7.529197 2.484021 9.380177 8.907322 28 C 10.313387 10.123063 3.780481 11.671355 11.503173 29 C 9.392490 8.694731 3.763646 10.680741 10.061205 30 C 10.434971 9.928178 4.269690 11.759694 11.305413 31 C 11.782705 11.147556 5.704853 13.092411 12.514328 32 H 2.751628 3.851073 4.310075 3.981714 4.821295 33 H 4.138236 4.472327 3.619665 5.461280 5.724296 34 H 2.923695 4.160120 4.698713 4.202670 5.157709 35 H 4.564437 3.834088 4.110043 5.586318 4.990227 36 H 3.375783 3.006443 5.356515 4.162742 3.855254 37 H 4.557382 4.631740 4.321667 5.525832 5.585489 38 H 3.997457 2.872389 4.913073 5.045459 4.186743 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413446 4.633265 7.090485 4.059994 5.146754 43 H 7.572827 8.317696 2.212357 8.917983 9.575032 44 H 5.568834 4.711386 8.037564 6.063830 5.265433 45 H 9.262023 9.535382 2.740326 10.627907 10.875470 46 H 7.296752 6.558393 2.673253 8.561059 7.928162 47 H 11.252749 11.158070 4.654797 12.618372 12.535896 48 H 9.717823 8.765451 4.630818 10.952227 10.099612 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793444 8.844264 0.000000 24 C 7.842919 2.537896 9.783401 0.000000 25 C 2.091282 7.716059 5.337607 8.015699 0.000000 26 C 8.968595 3.031572 11.090638 1.400531 9.218942 27 C 7.911800 3.763487 9.721593 1.400280 7.722767 28 C 9.999042 4.411665 12.189182 2.421699 10.037938 29 C 9.059578 4.946478 10.951942 2.422017 8.678008 30 C 10.040973 5.207937 12.127694 2.794162 9.793605 31 C 11.272968 6.619144 13.399391 4.229348 10.874184 32 H 4.832724 4.221106 4.846563 5.693976 5.970459 33 H 3.238958 3.841559 6.110557 4.617364 3.884536 34 H 2.644532 4.519173 5.146467 5.957261 4.136236 35 H 6.343423 4.880603 5.735332 4.918558 6.513549 36 H 6.019906 5.791773 4.337557 6.413328 6.495710 37 H 6.910563 4.657019 5.955675 5.393439 7.551913 38 H 3.704690 5.656255 5.087374 5.588709 3.184524 39 H 4.595955 7.261575 3.369160 7.389759 4.182968 40 H 4.722142 8.516176 2.161388 9.973690 6.026386 41 H 5.584165 9.420607 2.144251 9.811968 5.309044 42 H 1.080325 6.935534 4.875565 8.213536 3.150641 43 H 7.626816 1.079885 9.814513 2.942677 8.520643 44 H 3.135540 8.553160 5.900915 8.605782 1.080410 45 H 9.184281 2.744568 11.344294 2.162199 9.659398 46 H 7.222015 4.025508 8.807313 2.146580 6.913827 47 H 10.899186 5.074820 13.184704 3.404353 11.000487 48 H 9.326954 5.884772 11.093197 3.404988 8.707444 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803837 6.149329 8.073743 7.527797 8.391041 33 H 5.757500 4.828240 6.832132 6.066831 6.965444 34 H 7.023423 6.362517 8.230688 7.672604 8.517342 35 H 6.212366 4.762258 7.163727 5.942823 7.048784 36 H 7.669810 6.423036 8.738870 7.661713 8.736512 37 H 6.492493 5.654644 7.606934 6.901269 7.786388 38 H 6.948190 5.177825 7.789858 6.254168 7.489447 39 H 8.782797 6.971172 9.663802 8.044042 9.336571 40 H 11.151001 10.207381 12.381709 11.535202 12.558743 41 H 11.193710 9.449242 12.122574 10.524504 11.819409 42 H 9.270877 8.448430 10.383511 9.653821 10.558142 43 H 2.929468 4.299335 4.257898 5.300036 5.282889 44 H 9.812780 8.162311 10.524497 8.998450 10.153294 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279828 3.311410 0.000000 34 H 9.881647 2.593497 1.778245 0.000000 35 H 8.298129 3.058454 4.283793 4.731117 0.000000 36 H 10.024211 2.492585 4.743926 4.530580 1.775881 37 H 9.105284 2.474359 4.898116 4.856638 1.774419 38 H 8.656457 4.034876 2.572680 3.479117 3.481533 39 H 10.486980 4.306989 4.508513 4.617259 3.520153 40 H 13.918173 4.511762 6.141409 4.678070 6.461835 41 H 12.964766 5.797293 6.571440 6.157520 5.546180 42 H 11.838376 4.756446 3.632050 2.540602 6.742317 43 H 6.622804 5.156435 4.671919 5.293418 5.938706 44 H 11.138701 6.907497 4.774807 5.187902 7.120410 45 H 4.583631 6.828210 6.012155 7.076300 6.644634 46 H 4.597357 5.589827 4.283253 5.827554 3.960693 47 H 2.675805 8.947584 7.746693 9.088701 8.163801 48 H 2.675812 8.059968 6.517594 8.175672 6.188133 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980070 4.815709 0.000000 39 H 3.152533 4.691458 2.393577 0.000000 40 H 4.970560 6.179402 6.022929 4.948347 0.000000 41 H 4.520226 6.286857 4.733691 2.493945 4.298062 42 H 6.245980 7.042935 4.522066 5.254072 4.318858 43 H 6.830353 5.623632 6.644742 8.319405 9.355922 44 H 7.183427 8.308050 3.708368 4.557556 6.825304 45 H 7.949714 6.655154 7.500127 9.294513 11.201763 46 H 5.631562 5.100213 4.219263 5.944316 9.440569 47 H 9.706794 8.492887 8.836120 10.724639 13.291466 48 H 7.932135 7.348986 6.309572 8.009309 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041918 0.000000 43 H 10.463811 7.606581 0.000000 44 H 5.539622 4.166563 9.360730 0.000000 45 H 11.637221 9.364662 2.295270 10.334964 0.000000 46 H 8.426113 7.827900 4.765969 7.323291 4.294920 47 H 13.175592 11.237052 4.714671 11.497302 2.454834 48 H 10.460075 10.014771 6.315967 8.904675 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290263124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869094261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2900 1143. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000502 -0.000003353 -0.000002287 2 9 0.000000376 -0.000002344 -0.000000405 3 9 -0.000000363 0.000002012 0.000000445 4 8 -0.000000292 0.000001650 0.000000603 5 7 0.000000166 -0.000000950 0.000003177 6 7 -0.000000022 -0.000000600 -0.000001599 7 7 0.000000113 0.000000793 0.000004281 8 7 0.000000269 -0.000000776 0.000005525 9 7 -0.000000279 0.000001954 -0.000000675 10 6 0.000000014 0.000000165 0.000000187 11 6 0.000000088 -0.000000438 -0.000001737 12 6 0.000000263 -0.000001231 0.000001450 13 6 -0.000000150 0.000000626 0.000000169 14 6 -0.000000289 0.000001140 -0.000003093 15 6 0.000000215 -0.000001178 -0.000001905 16 6 0.000000243 -0.000000526 0.000000008 17 6 -0.000000451 0.000002441 0.000000578 18 6 0.000000197 -0.000001446 -0.000001748 19 6 -0.000000068 -0.000000217 -0.000000022 20 6 -0.000000425 0.000002921 0.000000666 21 6 0.000000345 -0.000001826 0.000004186 22 6 0.000000551 -0.000003261 -0.000002106 23 6 -0.000000267 0.000001562 0.000000440 24 6 0.000000102 -0.000000827 -0.000001575 25 6 0.000000052 0.000000655 0.000005587 26 6 0.000000367 -0.000001700 -0.000002023 27 6 -0.000000166 0.000000896 -0.000000924 28 6 0.000000151 -0.000000954 -0.000001973 29 6 -0.000000055 0.000001515 -0.000000423 30 6 0.000000020 0.000000641 -0.000001151 31 6 -0.000000660 0.000001232 -0.000000463 32 1 0.000000218 -0.000001384 -0.000002170 33 1 0.000000255 -0.000001463 0.000001641 34 1 0.000000436 -0.000002593 0.000001073 35 1 -0.000000445 0.000002168 -0.000002695 36 1 -0.000000390 0.000001745 -0.000003044 37 1 -0.000000221 0.000000694 -0.000004429 38 1 -0.000000226 0.000001800 0.000001958 39 1 -0.000000582 0.000003393 0.000000824 40 1 0.000000214 -0.000001208 -0.000000173 41 1 -0.000000744 0.000004250 0.000000962 42 1 0.000000460 -0.000002910 0.000003753 43 1 0.000000725 -0.000004343 -0.000002329 44 1 -0.000000101 0.000001657 0.000006598 45 1 0.000000461 -0.000003059 -0.000002567 46 1 -0.000000309 0.000001612 -0.000000457 47 1 0.000000228 -0.000001802 -0.000002143 48 1 -0.000000525 0.000002869 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006598 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000131 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 100 138 139 187 DE= 3.87D-11 DEPred=-1.13D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00286 0.00313 0.00421 0.00597 0.00640 Eigenvalues --- 0.01052 0.01169 0.01230 0.01565 0.01634 Eigenvalues --- 0.01779 0.01884 0.01998 0.02102 0.02124 Eigenvalues --- 0.02152 0.02167 0.02202 0.02203 0.02214 Eigenvalues --- 0.02231 0.02244 0.02259 0.02266 0.02283 Eigenvalues --- 0.02287 0.02322 0.02330 0.02464 0.02485 Eigenvalues --- 0.02553 0.02720 0.03486 0.03979 0.04939 Eigenvalues --- 0.05011 0.05362 0.05548 0.05612 0.05672 Eigenvalues --- 0.05847 0.06117 0.06780 0.07031 0.07149 Eigenvalues --- 0.08222 0.08467 0.08672 0.09366 0.12452 Eigenvalues --- 0.14550 0.15391 0.15754 0.15920 0.15956 Eigenvalues --- 0.15994 0.16000 0.16009 0.16014 0.16017 Eigenvalues --- 0.16049 0.16096 0.16267 0.16526 0.17236 Eigenvalues --- 0.18459 0.19675 0.21893 0.22052 0.22233 Eigenvalues --- 0.22917 0.22973 0.23255 0.23978 0.24200 Eigenvalues --- 0.24572 0.24854 0.24900 0.25027 0.25321 Eigenvalues --- 0.25870 0.26158 0.26647 0.27433 0.27842 Eigenvalues --- 0.29107 0.29851 0.30222 0.31898 0.32348 Eigenvalues --- 0.32825 0.33801 0.34510 0.34562 0.34612 Eigenvalues --- 0.34661 0.34971 0.35092 0.35238 0.35476 Eigenvalues --- 0.35516 0.35552 0.35617 0.35652 0.35723 Eigenvalues --- 0.35778 0.36025 0.36074 0.36321 0.37519 Eigenvalues --- 0.39670 0.40756 0.42233 0.42617 0.43130 Eigenvalues --- 0.43671 0.44067 0.45863 0.46292 0.46728 Eigenvalues --- 0.46932 0.47223 0.47645 0.47784 0.48072 Eigenvalues --- 0.49010 0.50337 0.50412 0.52240 0.52506 Eigenvalues --- 0.53578 0.54967 0.56287 0.61078 0.62802 Eigenvalues --- 0.65949 0.83501 1.31948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.09985565D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25360 0.74640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 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-3.13858 -0.00000 0.00000 -0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.406351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701306 2.596192 2 9 0 -3.549689 -0.999809 1.766529 3 9 0 -6.991860 -0.956875 -1.398980 4 8 0 -0.814834 0.236491 -1.265648 5 7 0 -2.119193 2.019126 0.700688 6 7 0 1.555774 -1.052689 0.249861 7 7 0 -1.848947 2.725764 -0.421583 8 7 0 -3.658775 3.572143 0.623528 9 7 0 8.633160 0.990292 -1.670480 10 6 0 -1.514150 -0.222365 -0.134589 11 6 0 -0.878714 -1.580852 0.288812 12 6 0 -1.367183 0.817517 1.004024 13 6 0 -2.998762 -0.433022 -0.467694 14 6 0 -0.818942 -2.561848 -0.886572 15 6 0 0.489500 -1.408397 0.897812 16 6 0 -3.943044 -0.806085 0.487339 17 6 0 -3.470913 -0.247497 -1.767022 18 6 0 2.659024 -0.984265 1.074836 19 6 0 -5.286138 -0.988403 0.208161 20 6 0 -4.810071 -0.419805 -2.100279 21 6 0 -3.203787 2.529753 1.300538 22 6 0 2.417580 -1.300367 2.383234 23 6 0 -5.695397 -0.787355 -1.100653 24 6 0 3.954075 -0.573985 0.498435 25 6 0 -2.799286 3.644585 -0.421957 26 6 0 5.152261 -0.726568 1.207348 27 6 0 3.990510 -0.017033 -0.785800 28 6 0 6.357692 -0.323875 0.655586 29 6 0 5.190545 0.387161 -1.349133 30 6 0 6.379755 0.236112 -0.627248 31 6 0 7.625956 0.652922 -1.204320 32 1 0 -1.530205 -1.997642 1.061665 33 1 0 -0.313032 1.081608 1.107516 34 1 0 -1.735198 0.429373 1.952612 35 1 0 -0.160314 -2.178854 -1.666832 36 1 0 -1.815093 -2.714636 -1.308511 37 1 0 -0.436386 -3.527065 -0.546711 38 1 0 -1.012717 1.183297 -1.366101 39 1 0 -2.758106 0.033319 -2.532454 40 1 0 -5.983042 -1.274862 0.985299 41 1 0 -5.163974 -0.273351 -3.113413 42 1 0 -3.613130 2.120633 2.212766 43 1 0 3.102493 -1.307186 3.218099 44 1 0 -2.866922 4.390556 -1.200571 45 1 0 5.152771 -1.174186 2.194900 46 1 0 3.064226 0.097103 -1.336126 47 1 0 7.280698 -0.446806 1.210494 48 1 0 5.210206 0.820049 -2.342823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599890 4.266376 6.292658 0.000000 5 N 5.073717 3.506608 6.083426 2.957299 0.000000 6 N 2.560114 5.326240 8.705740 3.094920 4.810891 7 N 5.960630 4.643302 6.400522 2.824591 1.353463 8 N 7.159212 4.713925 5.975952 4.773212 2.188179 9 N 9.348039 12.813873 15.748220 9.486659 11.058663 10 C 3.851058 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107308 6.372483 2.392313 3.829918 12 C 3.663046 2.940650 6.368664 2.407092 1.449619 13 C 5.014791 2.369919 4.133587 2.419612 2.855133 14 C 3.920877 4.115324 6.398705 2.823900 5.019499 15 C 1.745048 4.151705 7.838997 3.014548 4.311849 16 C 5.234233 1.352251 3.588345 3.734385 3.369535 17 C 6.251297 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247143 9.962935 4.363003 5.656120 19 C 6.542564 2.333216 2.343797 4.864673 4.395152 20 C 7.400012 4.108183 2.353820 4.133914 4.586351 21 C 5.942844 3.576955 5.813215 4.189446 1.340487 22 C 1.715562 6.006577 10.146955 5.111240 5.867905 23 C 7.497676 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622064 11.115768 5.148918 6.606793 25 C 7.097811 5.188735 6.301245 4.032986 2.089253 26 C 4.705641 8.724178 12.422788 6.530652 7.789068 27 C 4.968937 8.020900 11.039554 4.835893 6.609392 28 C 6.079628 9.992361 13.521556 7.446495 8.794843 29 C 6.287199 9.382043 12.256423 6.007849 7.765136 30 C 6.759446 10.288417 13.446891 7.222857 8.784912 31 C 8.190483 11.681289 14.707477 8.451279 10.023148 32 H 2.775282 2.360258 6.080103 3.304466 4.075737 33 H 3.334516 3.904170 7.419210 2.568644 2.075251 34 H 3.346023 2.317232 6.386497 3.352831 2.059631 35 H 4.387968 4.966486 6.945142 2.534410 5.202441 36 H 4.787591 3.924962 5.467799 3.116329 5.151491 37 H 3.827556 4.629337 7.092707 3.850253 5.928582 38 H 5.212917 4.584272 6.350714 0.972466 2.488879 39 H 6.458434 4.491683 4.493320 2.328601 3.847707 40 H 6.948978 2.570443 2.608375 5.836207 5.085340 41 H 8.352830 5.191097 2.597624 4.752809 5.391985 42 H 5.822911 3.152826 5.825083 4.845598 2.128035 43 H 2.452447 6.815648 11.105679 6.150803 6.683391 44 H 8.043868 6.190791 6.756441 4.633741 3.130106 45 H 4.439304 8.714741 12.667093 7.041144 8.081545 46 H 4.898186 7.387392 10.111364 3.882204 5.891572 47 H 6.780266 10.858741 14.518107 8.493280 9.731324 48 H 7.108247 9.845528 12.366839 6.148329 8.026259 6 7 8 9 10 6 N 0.000000 7 N 5.130269 0.000000 8 N 6.979986 2.254793 0.000000 9 N 7.612547 10.697952 12.767932 0.000000 10 C 3.203384 2.980926 4.424076 10.334282 0.000000 11 C 2.491427 4.471348 5.864650 10.046162 1.558375 12 C 3.551071 2.430197 3.603350 10.353245 1.548997 13 C 4.652169 3.361864 4.203299 11.780244 1.536037 14 C 3.034521 5.407029 6.926102 10.127904 2.553815 15 C 1.297424 4.929545 6.487618 8.869557 2.546985 16 C 5.509465 4.205394 4.389560 12.885809 2.574306 17 C 5.475740 3.644346 4.509952 12.167581 2.548410 18 C 1.379284 6.027054 7.802506 6.864834 4.411187 19 C 6.842341 5.099598 4.859982 14.184195 3.864219 20 C 6.815253 4.634746 4.967922 13.523815 3.842657 21 C 6.049069 2.199935 1.323606 12.300822 3.533924 22 C 2.314160 6.502306 7.984986 7.766154 4.791662 23 C 7.380635 5.253410 5.111345 14.449647 4.328432 24 C 2.458210 6.738683 8.669573 5.389341 5.515962 25 C 6.440673 1.321884 1.355362 11.802750 4.085029 26 C 3.736022 7.974267 9.821105 4.831787 6.818801 27 C 2.841324 6.461799 8.566209 4.832345 5.546848 28 C 4.873828 8.820971 10.747539 3.509326 7.912052 29 C 4.223921 7.475551 9.609680 3.509791 6.841021 30 C 5.069628 8.599547 10.652024 2.595179 7.922540 31 C 6.470770 9.730526 11.798645 1.159993 9.244024 32 H 3.327947 4.961067 5.978735 10.940127 2.140769 33 H 2.963651 2.720373 4.198928 9.368028 2.164683 34 H 3.990785 3.305019 3.917092 10.997467 2.197734 35 H 2.808366 5.334548 7.110481 9.347122 2.829928 36 H 4.068580 5.512326 6.830485 11.091597 2.771295 37 H 3.275022 6.411619 7.883654 10.194412 3.500352 38 H 3.769365 1.992636 4.082503 9.652608 1.934927 39 H 5.246928 3.540000 4.826458 11.463845 2.713404 40 H 7.577860 5.922420 5.387629 15.027223 4.725769 41 H 7.554733 5.218241 5.569396 13.929816 4.711392 42 H 6.374993 3.227742 2.152822 12.896856 3.924976 43 H 3.356717 7.350424 8.732376 7.730776 5.807817 44 H 7.161906 2.101101 2.150388 12.001437 4.923956 45 H 4.091005 8.430875 10.131149 5.633759 7.126030 46 H 2.472408 5.646726 7.817601 5.650009 4.744183 47 H 5.836494 9.802005 11.669127 3.492051 8.899942 48 H 4.856339 7.560063 9.748439 3.492513 7.154012 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838014 4.492072 17 C 3.567041 3.638493 1.394848 3.628273 4.912626 18 C 3.672784 4.411550 5.890145 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861071 5.831810 20 C 4.744612 4.798034 2.438513 4.689408 6.168574 21 C 4.829765 2.528396 3.456402 6.032855 5.414017 22 C 3.915461 4.551054 6.181977 4.770539 2.436318 23 C 5.075498 5.073334 2.792495 5.193696 6.529357 24 C 4.941010 5.523376 7.021056 5.352713 3.585949 25 C 5.612395 3.475148 4.082739 6.531267 6.171752 26 C 6.160047 6.702887 8.326531 6.588476 4.722504 27 C 5.225866 5.710063 7.008864 5.442156 4.126441 28 C 7.353917 7.816514 9.424273 7.674037 5.972482 29 C 6.587249 6.980426 8.277342 6.710033 5.511135 30 C 7.538296 7.938144 9.403712 7.727682 6.302803 31 C 8.919003 9.261772 10.705444 9.041682 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184149 2.624530 34 H 2.746416 1.088995 2.863250 4.224677 3.072342 35 H 2.167545 4.191449 3.541561 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424239 2.713669 3.780689 3.754841 39 H 3.754624 3.880246 2.130405 3.633755 4.938847 40 H 5.160705 5.067993 3.424296 5.641646 6.474510 41 H 5.625668 5.706041 3.422494 5.392156 7.024245 42 H 4.987947 2.864166 3.752794 6.272082 5.569086 43 H 4.950316 5.421669 7.181542 5.813790 3.495957 44 H 6.467530 4.458257 4.880716 7.254566 7.021155 45 H 6.338561 6.920612 8.607335 6.861663 4.845966 46 H 4.582874 5.062873 6.147767 4.727696 3.726422 47 H 8.289244 8.742253 10.415556 8.629905 6.866062 48 H 7.054416 7.379935 8.513135 7.064596 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796698 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512209 4.146613 6.838992 4.231655 4.779706 22 C 6.655545 7.280626 1.367524 8.010964 8.550802 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769771 1.475712 9.254056 9.142611 25 C 4.684386 4.172360 7.311620 5.295854 4.835213 26 C 9.124106 9.134305 2.510020 10.489381 10.501550 27 C 8.073709 7.529193 2.484021 9.380177 8.907318 28 C 10.313390 10.123060 3.780481 11.671357 11.503170 29 C 9.392493 8.694727 3.763646 10.680741 10.061199 30 C 10.434973 9.928173 4.269690 11.759695 11.305408 31 C 11.782707 11.147551 5.704853 13.092411 12.514322 32 H 2.751627 3.851081 4.310075 3.981716 4.821305 33 H 4.138235 4.472326 3.619670 5.461279 5.724294 34 H 2.923691 4.160113 4.698729 4.202663 5.157700 35 H 4.564428 3.834090 4.110042 5.586309 4.990227 36 H 3.375770 3.006451 5.356515 4.162731 3.855261 37 H 4.557373 4.631748 4.321667 5.525825 5.585496 38 H 3.997462 2.872393 4.913062 5.045465 4.186747 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413447 4.633247 7.090500 4.059989 5.146732 43 H 7.572829 8.317694 2.212357 8.917987 9.575033 44 H 5.568856 4.711391 8.037552 6.063855 5.265441 45 H 9.262025 9.535381 2.740326 10.627910 10.875471 46 H 7.296754 6.558389 2.673253 8.561059 7.928157 47 H 11.252752 11.158067 4.654797 12.618374 12.535894 48 H 9.717825 8.765445 4.630818 10.952226 10.099605 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793437 8.844267 0.000000 24 C 7.842930 2.537896 9.783401 0.000000 25 C 2.091282 7.716045 5.337619 8.015694 0.000000 26 C 8.968604 3.031573 11.090638 1.400532 9.218933 27 C 7.911817 3.763487 9.721591 1.400280 7.722769 28 C 9.999052 4.411665 12.189182 2.421699 10.037930 29 C 9.059595 4.946478 10.951939 2.422017 8.678011 30 C 10.040988 5.207937 12.127692 2.794162 9.793602 31 C 11.272983 6.619143 13.399388 4.229348 10.874181 32 H 4.832726 4.221107 4.846570 5.693976 5.970463 33 H 3.238958 3.841550 6.110555 4.617377 3.884533 34 H 2.644532 4.519182 5.146458 5.957280 4.136236 35 H 6.343421 4.880606 5.735327 4.918555 6.513550 36 H 6.019903 5.791776 4.337554 6.413326 6.495715 37 H 6.910564 4.657025 5.955675 5.393437 7.551916 38 H 3.704686 5.656239 5.087379 5.588699 3.184522 39 H 4.595938 7.261573 3.369160 7.389755 4.182958 40 H 4.722153 8.516180 2.161388 9.973693 6.026411 41 H 5.584146 9.420608 2.144251 9.811965 5.309040 42 H 1.080325 6.935543 4.875549 8.213555 3.150641 43 H 7.626815 1.079885 9.814515 2.942677 8.520625 44 H 3.135540 8.553141 5.900933 8.605770 1.080410 45 H 9.184286 2.744569 11.344296 2.162199 9.659384 46 H 7.222034 4.025508 8.807310 2.146580 6.913835 47 H 10.899194 5.074820 13.184704 3.404353 11.000475 48 H 9.326974 5.884772 11.093192 3.404988 8.707451 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527796 8.391041 33 H 5.757508 4.828264 6.832144 6.066856 6.965463 34 H 7.023440 6.362540 8.230707 7.672628 8.517365 35 H 6.212367 4.762250 7.163726 5.942815 7.048780 36 H 7.669810 6.423031 8.738869 7.661708 8.736508 37 H 6.492494 5.654635 7.606934 6.901260 7.786383 38 H 6.948178 5.177820 7.789847 6.254165 7.489439 39 H 8.782793 6.971166 9.663797 8.044035 9.336565 40 H 11.151004 10.207383 12.381712 11.535204 12.558746 41 H 11.193708 9.449236 12.122570 10.524497 11.819402 42 H 9.270895 8.448453 10.383531 9.653846 10.558165 43 H 2.929468 4.299335 4.257898 5.300036 5.282889 44 H 9.812763 8.162306 10.524480 8.998445 10.153282 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279848 3.311404 0.000000 34 H 9.881670 2.593494 1.778245 0.000000 35 H 8.298124 3.058454 4.283800 4.731119 0.000000 36 H 10.024206 2.492585 4.743927 4.530575 1.775881 37 H 9.105279 2.474359 4.898117 4.856638 1.774419 38 H 8.656450 4.034876 2.572680 3.479115 3.481535 39 H 10.486972 4.306999 4.508512 4.617252 3.520161 40 H 13.918175 4.511762 6.141408 4.678064 6.461823 41 H 12.964757 5.797304 6.571437 6.157510 5.546184 42 H 11.838399 4.756448 3.632051 2.540604 6.742315 43 H 6.622804 5.156436 4.671906 5.293425 5.938709 44 H 11.138689 6.907503 4.774804 5.187902 7.120412 45 H 4.583630 6.828211 6.012155 7.076314 6.644637 46 H 4.597356 5.589826 4.283282 5.827579 3.960682 47 H 2.675805 8.947584 7.746702 9.088719 8.163801 48 H 2.675812 8.059967 6.517623 8.175698 6.188123 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152549 4.691471 2.393577 0.000000 40 H 4.970544 6.179391 6.022936 4.948347 0.000000 41 H 4.520238 6.286868 4.733694 2.493945 4.298062 42 H 6.245972 7.042934 4.522062 5.254052 4.318859 43 H 6.830357 5.623639 6.644723 8.319401 9.355927 44 H 7.183435 8.308054 3.708367 4.557550 6.825334 45 H 7.949717 6.655159 7.500113 9.294510 11.201767 46 H 5.631554 5.100201 4.219263 5.944310 9.440570 47 H 9.706795 8.492888 8.836108 10.724634 13.291470 48 H 7.932127 7.348974 6.309572 8.009301 11.863972 41 42 43 44 45 41 H 0.000000 42 H 6.041892 0.000000 43 H 10.463811 7.606591 0.000000 44 H 5.539624 4.166563 9.360706 0.000000 45 H 11.637221 9.364676 2.295270 10.334943 0.000000 46 H 8.426106 7.827924 4.765969 7.323294 4.294920 47 H 13.175588 11.237071 4.714672 11.497282 2.454834 48 H 10.460065 10.014797 6.315967 8.904676 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287951091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866782395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000564 -0.000003502 -0.000002317 2 9 0.000000385 -0.000002270 -0.000000369 3 9 -0.000000344 0.000002004 0.000000466 4 8 -0.000000271 0.000001665 0.000000651 5 7 0.000000228 -0.000000918 0.000003223 6 7 0.000000050 -0.000000415 -0.000001620 7 7 -0.000000008 0.000000636 0.000004125 8 7 0.000000259 -0.000000762 0.000005630 9 7 -0.000000363 0.000001943 -0.000000549 10 6 -0.000000027 0.000000188 0.000000165 11 6 0.000000031 -0.000000370 -0.000001782 12 6 0.000000290 -0.000001331 0.000001476 13 6 -0.000000094 0.000000682 0.000000208 14 6 -0.000000265 0.000001151 -0.000003067 15 6 0.000000157 -0.000001184 -0.000001820 16 6 0.000000122 -0.000000551 0.000000010 17 6 -0.000000419 0.000002396 0.000000562 18 6 0.000000239 -0.000001496 -0.000001762 19 6 -0.000000026 -0.000000159 0.000000001 20 6 -0.000000482 0.000002862 0.000000681 21 6 0.000000348 -0.000001641 0.000004205 22 6 0.000000531 -0.000003270 -0.000002169 23 6 -0.000000245 0.000001579 0.000000388 24 6 0.000000102 -0.000000812 -0.000001565 25 6 0.000000042 0.000000562 0.000005570 26 6 0.000000264 -0.000001767 -0.000002056 27 6 -0.000000171 0.000000892 -0.000000810 28 6 0.000000138 -0.000001057 -0.000001817 29 6 -0.000000260 0.000001591 -0.000000531 30 6 -0.000000111 0.000000627 -0.000001032 31 6 -0.000000277 0.000001311 -0.000000773 32 1 0.000000193 -0.000001397 -0.000002149 33 1 0.000000292 -0.000001478 0.000001616 34 1 0.000000457 -0.000002560 0.000001084 35 1 -0.000000435 0.000002168 -0.000002716 36 1 -0.000000371 0.000001737 -0.000003044 37 1 -0.000000211 0.000000695 -0.000004435 38 1 -0.000000277 0.000001783 0.000001935 39 1 -0.000000586 0.000003362 0.000000798 40 1 0.000000200 -0.000001158 -0.000000178 41 1 -0.000000709 0.000004204 0.000000951 42 1 0.000000553 -0.000002858 0.000003769 43 1 0.000000711 -0.000004364 -0.000002325 44 1 -0.000000147 0.000001625 0.000006573 45 1 0.000000481 -0.000003081 -0.000002595 46 1 -0.000000299 0.000001646 -0.000000462 47 1 0.000000269 -0.000001832 -0.000002146 48 1 -0.000000511 0.000002924 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 Search for a local minimum. Step number 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 138 139 188 DE= -4.96D-11 DEPred=-4.41D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00305 0.00401 0.00424 0.00572 0.00659 Eigenvalues --- 0.01051 0.01155 0.01215 0.01561 0.01689 Eigenvalues --- 0.01781 0.01886 0.01997 0.02103 0.02124 Eigenvalues --- 0.02152 0.02167 0.02202 0.02203 0.02214 Eigenvalues --- 0.02230 0.02246 0.02259 0.02270 0.02284 Eigenvalues --- 0.02288 0.02324 0.02330 0.02468 0.02472 Eigenvalues --- 0.02558 0.02719 0.03478 0.03985 0.04922 Eigenvalues --- 0.04989 0.05352 0.05548 0.05611 0.05664 Eigenvalues --- 0.05845 0.06074 0.06785 0.07029 0.07191 Eigenvalues --- 0.08092 0.08464 0.08631 0.09365 0.12476 Eigenvalues --- 0.14545 0.15376 0.15756 0.15913 0.15958 Eigenvalues --- 0.15994 0.16000 0.16009 0.16014 0.16017 Eigenvalues --- 0.16048 0.16096 0.16264 0.16539 0.17216 Eigenvalues --- 0.18457 0.19667 0.21902 0.22068 0.22336 Eigenvalues --- 0.22917 0.23032 0.23237 0.23970 0.24240 Eigenvalues --- 0.24563 0.24862 0.24909 0.25026 0.25320 Eigenvalues --- 0.25876 0.26179 0.26640 0.27432 0.27815 Eigenvalues --- 0.29091 0.29810 0.30229 0.31891 0.32382 Eigenvalues --- 0.32818 0.33790 0.34510 0.34559 0.34611 Eigenvalues --- 0.34660 0.34960 0.35094 0.35227 0.35469 Eigenvalues --- 0.35506 0.35550 0.35619 0.35651 0.35723 Eigenvalues --- 0.35778 0.36024 0.36074 0.36323 0.37498 Eigenvalues --- 0.39694 0.40756 0.42225 0.42616 0.43145 Eigenvalues --- 0.43701 0.44063 0.45880 0.46332 0.46718 Eigenvalues --- 0.46915 0.47247 0.47645 0.47784 0.48091 Eigenvalues --- 0.48974 0.50336 0.50458 0.52269 0.52497 Eigenvalues --- 0.53601 0.54967 0.56285 0.61075 0.62789 Eigenvalues --- 0.65930 0.83021 1.31792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-8.19364099D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05065221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 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2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 0.00000 0.00000 -2.84315 D6 -0.75740 0.00000 0.00000 0.00000 0.00000 -0.75740 D7 1.35579 -0.00000 0.00000 0.00000 0.00000 1.35579 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00000 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-0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 0.00000 0.00000 -0.92113 D31 1.25054 -0.00000 0.00000 0.00000 0.00000 1.25054 D32 -2.98699 0.00000 0.00000 0.00000 0.00000 -2.98699 D33 -2.99194 0.00000 0.00000 0.00000 0.00000 -2.99194 D34 -0.82026 -0.00000 0.00000 0.00000 0.00000 -0.82026 D35 1.22539 0.00000 0.00000 0.00000 0.00000 1.22539 D36 1.17489 0.00000 0.00000 0.00000 0.00000 1.17489 D37 -2.93662 -0.00000 0.00000 0.00000 0.00000 -2.93662 D38 -0.89096 0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 -0.00000 0.00000 0.00000 0.00000 1.23017 D40 -0.85397 0.00000 0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 -0.00000 0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 -0.00000 0.00000 0.00000 0.00000 -0.88802 D46 -2.97216 0.00000 0.00000 0.00000 0.00000 -2.97216 D47 1.20383 -0.00000 0.00000 0.00000 0.00000 1.20383 D48 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06364 0.00000 0.00000 0.00000 0.00000 0.06365 D50 1.14881 0.00000 0.00000 0.00000 0.00000 1.14882 D51 -1.99922 0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 -0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22226 0.00000 0.00000 0.00001 0.00001 -1.22226 D65 -2.17098 0.00000 0.00000 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-0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 -0.00000 -0.00000 -2.92632 D90 0.21690 0.00000 0.00000 -0.00000 -0.00000 0.21690 D91 0.22994 0.00000 0.00000 -0.00000 -0.00000 0.22994 D92 -2.91002 0.00000 0.00000 0.00000 0.00000 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 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=-1.799271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701321 2.596191 2 9 0 -3.549690 -0.999799 1.766533 3 9 0 -6.991861 -0.956871 -1.398976 4 8 0 -0.814834 0.236486 -1.265649 5 7 0 -2.119186 2.019127 0.700685 6 7 0 1.555772 -1.052690 0.249862 7 7 0 -1.848938 2.725764 -0.421586 8 7 0 -3.658769 3.572142 0.623519 9 7 0 8.633154 0.990311 -1.670475 10 6 0 -1.514149 -0.222367 -0.134589 11 6 0 -0.878716 -1.580854 0.288813 12 6 0 -1.367179 0.817517 1.004022 13 6 0 -2.998762 -0.433021 -0.467692 14 6 0 -0.818945 -2.561852 -0.886570 15 6 0 0.489498 -1.408401 0.897812 16 6 0 -3.943045 -0.806079 0.487342 17 6 0 -3.470913 -0.247501 -1.767021 18 6 0 2.659023 -0.984271 1.074835 19 6 0 -5.286139 -0.988396 0.208165 20 6 0 -4.810071 -0.419808 -2.100277 21 6 0 -3.203783 2.529754 1.300531 22 6 0 2.417581 -1.300380 2.383232 23 6 0 -5.695398 -0.787352 -1.100650 24 6 0 3.954073 -0.573986 0.498436 25 6 0 -2.799277 3.644585 -0.421964 26 6 0 5.152260 -0.726572 1.207346 27 6 0 3.990506 -0.017027 -0.785797 28 6 0 6.357690 -0.323874 0.655585 29 6 0 5.190539 0.387172 -1.349129 30 6 0 6.379751 0.236120 -0.627246 31 6 0 7.625950 0.652936 -1.204317 32 1 0 -1.530208 -1.997643 1.061667 33 1 0 -0.313027 1.081605 1.107511 34 1 0 -1.735193 0.429375 1.952611 35 1 0 -0.160317 -2.178859 -1.666831 36 1 0 -1.815097 -2.714640 -1.308509 37 1 0 -0.436389 -3.527069 -0.546708 38 1 0 -1.012714 1.183293 -1.366103 39 1 0 -2.758106 0.033311 -2.532455 40 1 0 -5.983043 -1.274850 0.985304 41 1 0 -5.163974 -0.273358 -3.113412 42 1 0 -3.613127 2.120634 2.212759 43 1 0 3.102495 -1.307204 3.218097 44 1 0 -2.866911 4.390555 -1.200578 45 1 0 5.152771 -1.174196 2.194896 46 1 0 3.064221 0.097110 -1.336121 47 1 0 7.280696 -0.446806 1.210492 48 1 0 5.210199 0.820065 -2.342816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599894 4.266376 6.292658 0.000000 5 N 5.073726 3.506606 6.083428 2.957298 0.000000 6 N 2.560114 5.326239 8.705738 3.094919 4.810885 7 N 5.960638 4.643301 6.400527 2.824592 1.353463 8 N 7.159222 4.713918 5.975948 4.773209 2.188179 9 N 9.348039 12.813869 15.748216 9.486654 11.058647 10 C 3.851062 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107311 6.372482 2.392313 3.829917 12 C 3.663054 2.940649 6.368666 2.407091 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855134 14 C 3.920874 4.115328 6.398704 2.823900 5.019499 15 C 1.745048 4.151707 7.838996 3.014548 4.311849 16 C 5.234237 1.352251 3.588345 3.734384 3.369534 17 C 6.251299 3.613608 3.610504 2.745974 3.613079 18 C 2.534346 6.247143 9.962934 4.363003 5.656118 19 C 6.542566 2.333216 2.343797 4.864672 4.395152 20 C 7.400013 4.108183 2.353820 4.133914 4.586355 21 C 5.942853 3.576947 5.813212 4.189443 1.340487 22 C 1.715562 6.006579 10.146955 5.111243 5.867909 23 C 7.497678 3.587469 1.341101 4.989527 4.889828 24 C 3.981616 7.622063 11.115766 5.148916 6.606786 25 C 7.097820 5.188732 6.301247 4.032984 2.089253 26 C 4.705642 8.724177 12.422787 6.530650 7.789063 27 C 4.968937 8.020896 11.039551 4.835888 6.609379 28 C 6.079628 9.992360 13.521554 7.446492 8.794835 29 C 6.287199 9.382038 12.256419 6.007843 7.765121 30 C 6.759446 10.288414 13.446888 7.222853 8.784899 31 C 8.190483 11.681284 14.707473 8.451273 10.023133 32 H 2.775282 2.360262 6.080101 3.304466 4.075738 33 H 3.334526 3.904170 7.419211 2.568643 2.075251 34 H 3.346030 2.317232 6.386500 3.352830 2.059631 35 H 4.387965 4.966489 6.945142 2.534409 5.202440 36 H 4.787588 3.924967 5.467799 3.116329 5.151492 37 H 3.827549 4.629343 7.092707 3.850253 5.928582 38 H 5.212923 4.584271 6.350715 0.972466 2.488878 39 H 6.458436 4.491683 4.493319 2.328601 3.847710 40 H 6.948981 2.570443 2.608375 5.836207 5.085339 41 H 8.352830 5.191097 2.597624 4.752809 5.391990 42 H 5.822921 3.152815 5.825076 4.845594 2.128035 43 H 2.452447 6.815651 11.105680 6.150806 6.683396 44 H 8.043876 6.190787 6.756445 4.633740 3.130106 45 H 4.439305 8.714742 12.667093 7.041144 8.081543 46 H 4.898186 7.387387 10.111361 3.882198 5.891556 47 H 6.780266 10.858740 14.518105 8.493278 9.731317 48 H 7.108247 9.845522 12.366835 6.148322 8.026240 6 7 8 9 10 6 N 0.000000 7 N 5.130264 0.000000 8 N 6.979981 2.254793 0.000000 9 N 7.612547 10.697933 12.767914 0.000000 10 C 3.203381 2.980927 4.424073 10.334277 0.000000 11 C 2.491427 4.471349 5.864648 10.046162 1.558375 12 C 3.551066 2.430197 3.603350 10.353233 1.548997 13 C 4.652167 3.361866 4.203295 11.780239 1.536037 14 C 3.034522 5.407030 6.926099 10.127909 2.553816 15 C 1.297424 4.929545 6.487617 8.869557 2.546985 16 C 5.509464 4.205395 4.389554 12.885805 2.574307 17 C 5.475738 3.644352 4.509950 12.167577 2.548410 18 C 1.379284 6.027051 7.802504 6.864833 4.411186 19 C 6.842340 5.099600 4.859976 14.184191 3.864220 20 C 6.815251 4.634753 4.967920 13.523811 3.842657 21 C 6.049064 2.199935 1.323606 12.300806 3.533921 22 C 2.314160 6.502310 7.984992 7.766154 4.791664 23 C 7.380633 5.253415 5.111341 14.449643 4.328432 24 C 2.458210 6.738674 8.669567 5.389341 5.515959 25 C 6.440667 1.321884 1.355363 11.802730 4.085028 26 C 3.736021 7.974259 9.821101 4.831786 6.818799 27 C 2.841323 6.461784 8.566196 4.832345 5.546842 28 C 4.873828 8.820960 10.747531 3.509326 7.912049 29 C 4.223921 7.475533 9.609664 3.509791 6.841015 30 C 5.069627 8.599531 10.652011 2.595179 7.922536 31 C 6.470770 9.730508 11.798628 1.159993 9.244019 32 H 3.327947 4.961068 5.978733 10.940127 2.140769 33 H 2.963644 2.720371 4.198930 9.368014 2.164683 34 H 3.990780 3.305019 3.917093 10.997455 2.197734 35 H 2.808368 5.334548 7.110477 9.347127 2.829927 36 H 4.068581 5.512329 6.830482 11.091601 2.771296 37 H 3.275024 6.411620 7.883652 10.194419 3.500352 38 H 3.769361 1.992636 4.082500 9.652598 1.934927 39 H 5.246925 3.540008 4.826458 11.463841 2.713404 40 H 7.577860 5.922421 5.387622 15.027219 4.725769 41 H 7.554731 5.218249 5.569396 13.929812 4.711391 42 H 6.374988 3.227742 2.152822 12.896842 3.924972 43 H 3.356717 7.350429 8.732384 7.730775 5.807820 44 H 7.161900 2.101101 2.150388 12.001415 4.923956 45 H 4.091005 8.430871 10.131149 5.633759 7.126030 46 H 2.472408 5.646709 7.817585 5.650010 4.744177 47 H 5.836494 9.801995 11.669121 3.492050 8.899939 48 H 4.856339 7.560041 9.748418 3.492513 7.154005 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166986 3.088383 1.393891 3.838017 4.492073 17 C 3.567040 3.638494 1.394848 3.628271 4.912625 18 C 3.672784 4.411547 5.890144 4.293266 2.217670 19 C 4.447796 4.387820 2.448942 4.861073 5.831810 20 C 4.744611 4.798036 2.438513 4.689405 6.168573 21 C 4.829763 2.528396 3.456397 6.032852 5.414016 22 C 3.915461 4.551057 6.181979 4.770537 2.436318 23 C 5.075498 5.073335 2.792495 5.193695 6.529356 24 C 4.941010 5.523370 7.021054 5.352714 3.585949 25 C 5.612395 3.475148 4.082739 6.531266 6.171752 26 C 6.160047 6.702882 8.326529 6.588477 4.722504 27 C 5.225865 5.710052 7.008860 5.442160 4.126441 28 C 7.353917 7.816507 9.424270 7.674039 5.972482 29 C 6.587248 6.980414 8.277337 6.710037 5.511135 30 C 7.538296 7.938134 9.403708 7.727685 6.302803 31 C 8.919002 9.261761 10.705439 9.041685 7.719909 32 H 1.093370 2.820465 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624529 34 H 2.746416 1.088995 2.863251 4.224678 3.072340 35 H 2.167545 4.191448 3.541561 1.090542 2.755587 36 H 2.171109 4.245534 2.704407 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713669 3.780689 3.754841 39 H 3.754622 3.880248 2.130405 3.633751 4.938846 40 H 5.160707 5.067993 3.424296 5.641648 6.474510 41 H 5.625666 5.706043 3.422494 5.392152 7.024243 42 H 4.987944 2.864166 3.752788 6.272078 5.569085 43 H 4.950316 5.421674 7.181544 5.813787 3.495956 44 H 6.467529 4.458257 4.880717 7.254566 7.021155 45 H 6.338561 6.920610 8.607335 6.861663 4.845966 46 H 4.582873 5.062860 6.147762 4.727701 3.726422 47 H 8.289244 8.742247 10.415554 8.629906 6.866062 48 H 7.054415 7.379920 8.513129 7.064601 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796697 0.000000 19 C 1.383865 2.783043 7.992292 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146610 6.838991 4.231648 4.779704 22 C 6.655546 7.280627 1.367524 8.010965 8.550802 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900536 7.769769 1.475712 9.254054 9.142609 25 C 4.684384 4.172362 7.311617 5.295853 4.835216 26 C 9.124105 9.134303 2.510020 10.489380 10.501548 27 C 8.073705 7.529189 2.484021 9.380174 8.907314 28 C 10.313388 10.123057 3.780481 11.671355 11.503167 29 C 9.392488 8.694723 3.763646 10.680737 10.061195 30 C 10.434970 9.928170 4.269690 11.759691 11.305404 31 C 11.782702 11.147547 5.704853 13.092407 12.514318 32 H 2.751628 3.851079 4.310075 3.981717 4.821302 33 H 4.138236 4.472327 3.619667 5.461280 5.724295 34 H 2.923691 4.160115 4.698725 4.202665 5.157702 35 H 4.564429 3.834088 4.110043 5.586310 4.990225 36 H 3.375773 3.006449 5.356515 4.162733 3.855259 37 H 4.557376 4.631745 4.321667 5.525827 5.585494 38 H 3.997462 2.872394 4.913061 5.045465 4.186748 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413438 4.633243 7.090499 4.059979 5.146727 43 H 7.572831 8.317696 2.212357 8.917988 9.575034 44 H 5.568855 4.711394 8.037549 6.063855 5.265446 45 H 9.262026 9.535380 2.740326 10.627910 10.875469 46 H 7.296749 6.558385 2.673253 8.561055 7.928153 47 H 11.252750 11.158065 4.654797 12.618373 12.535891 48 H 9.717819 8.765440 4.630817 10.952221 10.099600 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793433 8.844267 0.000000 24 C 7.842924 2.537896 9.783399 0.000000 25 C 2.091282 7.716049 5.337621 8.015686 0.000000 26 C 8.968600 3.031573 11.090637 1.400531 9.218926 27 C 7.911804 3.763487 9.721588 1.400280 7.722754 28 C 9.999045 4.411665 12.189180 2.421699 10.037920 29 C 9.059581 4.946478 10.951935 2.422017 8.677992 30 C 10.040976 5.207937 12.127688 2.794162 9.793586 31 C 11.272969 6.619143 13.399384 4.229348 10.874162 32 H 4.832725 4.221107 4.846569 5.693976 5.970463 33 H 3.238960 3.841554 6.110556 4.617369 3.884533 34 H 2.644533 4.519184 5.146460 5.957274 4.136237 35 H 6.343418 4.880604 5.735327 4.918557 6.513548 36 H 6.019900 5.791774 4.337555 6.413327 6.495715 37 H 6.910561 4.657021 5.955676 5.393439 7.551915 38 H 3.704683 5.656242 5.087380 5.588695 3.184520 39 H 4.595937 7.261573 3.369160 7.389753 4.182962 40 H 4.722146 8.516181 2.161388 9.973692 6.026409 41 H 5.584145 9.420608 2.144251 9.811962 5.309045 42 H 1.080325 6.935549 4.875542 8.213550 3.150641 43 H 7.626824 1.079885 9.814516 2.942677 8.520632 44 H 3.135540 8.553146 5.900936 8.605762 1.080410 45 H 9.184287 2.744569 11.344296 2.162199 9.659383 46 H 7.222019 4.025508 8.807306 2.146580 6.913817 47 H 10.899189 5.074820 13.184702 3.404353 11.000466 48 H 9.326956 5.884772 11.093187 3.404988 8.707427 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527796 8.391041 33 H 5.757502 4.828251 6.832135 6.066841 6.965450 34 H 7.023435 6.362530 8.230700 7.672616 8.517354 35 H 6.212368 4.762255 7.163728 5.942820 7.048783 36 H 7.669811 6.423034 8.738871 7.661712 8.736511 37 H 6.492495 5.654641 7.606936 6.901267 7.786389 38 H 6.948175 5.177812 7.789842 6.254155 7.489431 39 H 8.782791 6.971162 9.663793 8.044031 9.336561 40 H 11.151004 10.207380 12.381711 11.535200 12.558743 41 H 11.193705 9.449233 12.122567 10.524493 11.819398 42 H 9.270893 8.448442 10.383526 9.653833 10.558155 43 H 2.929469 4.299335 4.257899 5.300036 5.282889 44 H 9.812756 8.162291 10.524469 8.998425 10.153265 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279834 3.311404 0.000000 34 H 9.881658 2.593495 1.778245 0.000000 35 H 8.298129 3.058454 4.283798 4.731119 0.000000 36 H 10.024210 2.492585 4.743927 4.530576 1.775881 37 H 9.105285 2.474359 4.898116 4.856639 1.774419 38 H 8.656441 4.034875 2.572678 3.479114 3.481535 39 H 10.486968 4.306996 4.508512 4.617254 3.520157 40 H 13.918171 4.511763 6.141409 4.678065 6.461826 41 H 12.964753 5.797301 6.571439 6.157513 5.546180 42 H 11.838387 4.756445 3.632054 2.540604 6.742311 43 H 6.622804 5.156435 4.671913 5.293428 5.938707 44 H 11.138669 6.907503 4.774803 5.187903 7.120410 45 H 4.583630 6.828212 6.012154 7.076312 6.644636 46 H 4.597356 5.589826 4.283266 5.827567 3.960689 47 H 2.675805 8.947585 7.746695 9.088713 8.163803 48 H 2.675812 8.059967 6.517606 8.175684 6.188129 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152545 4.691467 2.393580 0.000000 40 H 4.970548 6.179395 6.022935 4.948347 0.000000 41 H 4.520234 6.286864 4.733696 2.493945 4.298062 42 H 6.245967 7.042930 4.522058 5.254049 4.318848 43 H 6.830354 5.623634 6.644728 8.319403 9.355929 44 H 7.183436 8.308053 3.708366 4.557555 6.825333 45 H 7.949717 6.655158 7.500112 9.294508 11.201768 46 H 5.631558 5.100208 4.219253 5.944306 9.440565 47 H 9.706796 8.492890 8.836103 10.724631 13.291469 48 H 7.932132 7.348982 6.309560 8.009296 11.863967 41 42 43 44 45 41 H 0.000000 42 H 6.041888 0.000000 43 H 10.463811 7.606600 0.000000 44 H 5.539631 4.166563 9.360713 0.000000 45 H 11.637219 9.364678 2.295270 10.334940 0.000000 46 H 8.426103 7.827910 4.765969 7.323276 4.294920 47 H 13.175585 11.237068 4.714672 11.497272 2.454834 48 H 10.460060 10.014781 6.315967 8.904651 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290158412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868989600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 -0.000003357 -0.000002313 2 9 0.000000379 -0.000002275 -0.000000423 3 9 -0.000000363 0.000002002 0.000000458 4 8 -0.000000274 0.000001664 0.000000594 5 7 0.000000189 -0.000000970 0.000003198 6 7 0.000000093 -0.000000407 -0.000001602 7 7 -0.000000012 0.000000560 0.000004048 8 7 0.000000307 -0.000000752 0.000005613 9 7 -0.000000345 0.000001872 -0.000000612 10 6 -0.000000012 0.000000168 0.000000199 11 6 0.000000025 -0.000000417 -0.000001761 12 6 0.000000269 -0.000001299 0.000001502 13 6 -0.000000156 0.000000658 0.000000149 14 6 -0.000000280 0.000001131 -0.000003110 15 6 0.000000172 -0.000001337 -0.000001819 16 6 0.000000137 -0.000000593 0.000000033 17 6 -0.000000406 0.000002438 0.000000631 18 6 0.000000205 -0.000001555 -0.000001769 19 6 0.000000039 -0.000000192 0.000000015 20 6 -0.000000498 0.000002886 0.000000685 21 6 0.000000411 -0.000001616 0.000004244 22 6 0.000000550 -0.000003196 -0.000002141 23 6 -0.000000230 0.000001579 0.000000383 24 6 0.000000101 -0.000000805 -0.000001548 25 6 -0.000000022 0.000000600 0.000005686 26 6 0.000000295 -0.000001703 -0.000002013 27 6 -0.000000193 0.000000893 -0.000000879 28 6 0.000000120 -0.000001086 -0.000001753 29 6 -0.000000272 0.000001548 -0.000000514 30 6 -0.000000081 0.000000621 -0.000001119 31 6 -0.000000288 0.000001385 -0.000000682 32 1 0.000000207 -0.000001374 -0.000002168 33 1 0.000000291 -0.000001462 0.000001638 34 1 0.000000440 -0.000002567 0.000001085 35 1 -0.000000432 0.000002177 -0.000002706 36 1 -0.000000375 0.000001748 -0.000003036 37 1 -0.000000219 0.000000704 -0.000004428 38 1 -0.000000251 0.000001815 0.000001895 39 1 -0.000000565 0.000003399 0.000000806 40 1 0.000000206 -0.000001197 -0.000000183 41 1 -0.000000732 0.000004240 0.000000948 42 1 0.000000539 -0.000002842 0.000003755 43 1 0.000000703 -0.000004338 -0.000002334 44 1 -0.000000140 0.000001612 0.000006567 45 1 0.000000477 -0.000003050 -0.000002600 46 1 -0.000000284 0.000001629 -0.000000452 47 1 0.000000274 -0.000001824 -0.000002139 48 1 -0.000000510 0.000002886 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000001806 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 0.000000061 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 100 138 139 189 DE= -2.50D-11 DEPred=-1.80D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00304 0.00375 0.00435 0.00567 0.00673 Eigenvalues --- 0.01060 0.01153 0.01227 0.01571 0.01647 Eigenvalues --- 0.01808 0.01886 0.01999 0.02103 0.02125 Eigenvalues --- 0.02152 0.02167 0.02202 0.02203 0.02214 Eigenvalues --- 0.02231 0.02245 0.02260 0.02269 0.02281 Eigenvalues --- 0.02286 0.02321 0.02331 0.02466 0.02491 Eigenvalues --- 0.02561 0.02719 0.03481 0.03988 0.04935 Eigenvalues --- 0.05026 0.05357 0.05546 0.05611 0.05668 Eigenvalues --- 0.05848 0.06093 0.06786 0.07027 0.07182 Eigenvalues --- 0.08106 0.08458 0.08701 0.09367 0.12523 Eigenvalues --- 0.14536 0.15386 0.15775 0.15896 0.15957 Eigenvalues --- 0.15994 0.16000 0.16009 0.16012 0.16017 Eigenvalues --- 0.16048 0.16092 0.16251 0.16526 0.17160 Eigenvalues --- 0.18482 0.19664 0.21901 0.22032 0.22338 Eigenvalues --- 0.22901 0.23015 0.23248 0.23954 0.24214 Eigenvalues --- 0.24542 0.24851 0.24907 0.25031 0.25332 Eigenvalues --- 0.25876 0.26152 0.26627 0.27425 0.27845 Eigenvalues --- 0.29093 0.29845 0.30253 0.31890 0.32367 Eigenvalues --- 0.32819 0.33792 0.34510 0.34562 0.34614 Eigenvalues --- 0.34657 0.34973 0.35096 0.35245 0.35474 Eigenvalues --- 0.35517 0.35550 0.35617 0.35650 0.35722 Eigenvalues --- 0.35777 0.36022 0.36075 0.36327 0.37491 Eigenvalues --- 0.39694 0.40711 0.42241 0.42616 0.43142 Eigenvalues --- 0.43678 0.44078 0.45882 0.46285 0.46741 Eigenvalues --- 0.46960 0.47246 0.47647 0.47775 0.48059 Eigenvalues --- 0.49021 0.50323 0.50431 0.52253 0.52494 Eigenvalues --- 0.53587 0.54956 0.56285 0.61044 0.62677 Eigenvalues --- 0.66058 0.81429 1.31428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-9.26785065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03975294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14466 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 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2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09796 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000026 0.000004 NO Predicted change in Energy=-2.446988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701270 2.596202 2 9 0 -3.549690 -0.999853 1.766516 3 9 0 -6.991857 -0.956873 -1.398996 4 8 0 -0.814831 0.236497 -1.265636 5 7 0 -2.119207 2.019121 0.700696 6 7 0 1.555777 -1.052692 0.249862 7 7 0 -1.848948 2.725765 -0.421569 8 7 0 -3.658778 3.572147 0.623534 9 7 0 8.633164 0.990264 -1.670501 10 6 0 -1.514151 -0.222366 -0.134583 11 6 0 -0.878712 -1.580852 0.288816 12 6 0 -1.367199 0.817512 1.004035 13 6 0 -2.998762 -0.433027 -0.467696 14 6 0 -0.818937 -2.561845 -0.886570 15 6 0 0.489502 -1.408391 0.897815 16 6 0 -3.943044 -0.806109 0.487330 17 6 0 -3.470911 -0.247481 -1.767022 18 6 0 2.659025 -0.984254 1.074837 19 6 0 -5.286137 -0.988427 0.208146 20 6 0 -4.810068 -0.419787 -2.100283 21 6 0 -3.203802 2.529751 1.300541 22 6 0 2.417579 -1.300334 2.383241 23 6 0 -5.695395 -0.787356 -1.100664 24 6 0 3.954078 -0.573983 0.498433 25 6 0 -2.799281 3.644592 -0.421944 26 6 0 5.152263 -0.726554 1.207350 27 6 0 3.990515 -0.017050 -0.785811 28 6 0 6.357695 -0.323870 0.655583 29 6 0 5.190550 0.387136 -1.349147 30 6 0 6.379760 0.236098 -0.627259 31 6 0 7.625960 0.652902 -1.204334 32 1 0 -1.530201 -1.997645 1.061669 33 1 0 -0.313050 1.081605 1.107542 34 1 0 -1.735226 0.429363 1.952617 35 1 0 -0.160310 -2.178849 -1.666829 36 1 0 -1.815089 -2.714634 -1.308509 37 1 0 -0.436379 -3.527063 -0.546710 38 1 0 -1.012711 1.183305 -1.366083 39 1 0 -2.758104 0.033349 -2.532448 40 1 0 -5.983040 -1.274901 0.985279 41 1 0 -5.163971 -0.273315 -3.113414 42 1 0 -3.613155 2.120627 2.212763 43 1 0 3.102490 -1.307138 3.218107 44 1 0 -2.866906 4.390568 -1.200554 45 1 0 5.152771 -1.174159 2.194909 46 1 0 3.064232 0.097077 -1.336140 47 1 0 7.280700 -0.446792 1.210495 48 1 0 5.210213 0.820010 -2.342844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447603 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599874 4.266376 6.292660 0.000000 5 N 5.073695 3.506631 6.083417 2.957297 0.000000 6 N 2.560114 5.326240 8.705744 3.094920 4.810904 7 N 5.960601 4.643325 6.400524 2.824589 1.353463 8 N 7.159191 4.713968 5.975958 4.773213 2.188178 9 N 9.348039 12.813883 15.748217 9.486659 11.058689 10 C 3.851047 2.891727 5.669524 1.406728 2.467397 11 C 2.834488 3.107295 6.372488 2.392313 3.829918 12 C 3.663025 2.940656 6.368656 2.407093 1.449619 13 C 5.014786 2.369919 4.133587 2.419612 2.855133 14 C 3.920889 4.115300 6.398708 2.823903 5.019498 15 C 1.745048 4.151700 7.839002 3.014542 4.311850 16 C 5.234229 1.352251 3.588345 3.734385 3.369544 17 C 6.251297 3.613608 3.610504 2.745976 3.613062 18 C 2.534346 6.247144 9.962938 4.362996 5.656125 19 C 6.542563 2.333216 2.343797 4.864673 4.395155 20 C 7.400014 4.108183 2.353820 4.133916 4.586337 21 C 5.942826 3.576993 5.813210 4.189446 1.340487 22 C 1.715562 6.006575 10.146959 5.111226 5.867893 23 C 7.497679 3.587468 1.341101 4.989528 4.889819 24 C 3.981617 7.622069 11.115770 5.148914 6.606806 25 C 7.097785 5.188771 6.301254 4.032985 2.089253 26 C 4.705642 8.724181 12.422791 6.530646 7.789076 27 C 4.968937 8.020908 11.039554 4.835894 6.609417 28 C 6.079628 9.992367 13.521558 7.446491 8.794856 29 C 6.287199 9.382052 12.256423 6.007851 7.765165 30 C 6.759446 10.288426 13.446892 7.222857 8.784934 31 C 8.190484 11.681298 14.707476 8.451279 10.023172 32 H 2.775284 2.360240 6.080113 3.304466 4.075737 33 H 3.334481 3.904171 7.419204 2.568651 2.075250 34 H 3.346014 2.317233 6.386480 3.352831 2.059630 35 H 4.387977 4.966466 6.945142 2.534413 5.202441 36 H 4.787601 3.924933 5.467801 3.116333 5.151488 37 H 3.827578 4.629310 7.092711 3.850255 5.928582 38 H 5.212893 4.584280 6.350720 0.972466 2.488875 39 H 6.458433 4.491683 4.493320 2.328602 3.847687 40 H 6.948977 2.570443 2.608375 5.836208 5.085349 41 H 8.352834 5.191097 2.597623 4.752811 5.391965 42 H 5.822902 3.152865 5.825070 4.845599 2.128035 43 H 2.452448 6.815647 11.105682 6.150787 6.683373 44 H 8.043838 6.190827 6.756458 4.633741 3.130106 45 H 4.439305 8.714742 12.667097 7.041136 8.081545 46 H 4.898186 7.387401 10.111364 3.882208 5.891603 47 H 6.780267 10.858746 14.518110 8.493276 9.731334 48 H 7.108246 9.845539 12.366838 6.148335 8.026294 6 7 8 9 10 6 N 0.000000 7 N 5.130274 0.000000 8 N 6.979997 2.254792 0.000000 9 N 7.612547 10.697966 12.767951 0.000000 10 C 3.203389 2.980927 4.424081 10.334289 0.000000 11 C 2.491427 4.471348 5.864657 10.046161 1.558375 12 C 3.551089 2.430197 3.603350 10.353272 1.548997 13 C 4.652172 3.361870 4.203311 11.780246 1.536037 14 C 3.034516 5.407030 6.926108 10.127895 2.553815 15 C 1.297424 4.929540 6.487620 8.869556 2.546984 16 C 5.509467 4.205409 4.389588 12.885814 2.574306 17 C 5.475745 3.644338 4.509946 12.167579 2.548410 18 C 1.379284 6.027047 7.802507 6.864834 4.411187 19 C 6.842343 5.099611 4.860008 14.184198 3.864219 20 C 6.815258 4.634739 4.967915 13.523811 3.842658 21 C 6.049084 2.199935 1.323606 12.300849 3.533928 22 C 2.314160 6.502283 7.984971 7.766155 4.791655 23 C 7.380638 5.253413 5.111353 14.449646 4.328432 24 C 2.458210 6.738683 8.669580 5.389341 5.515965 25 C 6.440678 1.321884 1.355362 11.802761 4.085034 26 C 3.736022 7.974261 9.821106 4.831787 6.818802 27 C 2.841324 6.461814 8.566229 4.832344 5.546855 28 C 4.873828 8.820970 10.747544 3.509327 7.912056 29 C 4.223921 7.475568 9.609702 3.509789 6.841029 30 C 5.069628 8.599557 10.652039 2.595179 7.922547 31 C 6.470770 9.730538 11.798662 1.159993 9.244031 32 H 3.327946 4.961068 5.978745 10.940125 2.140769 33 H 2.963672 2.720372 4.198924 9.368063 2.164685 34 H 3.990810 3.305019 3.917092 10.997505 2.197733 35 H 2.808360 5.334548 7.110485 9.347111 2.829927 36 H 4.068576 5.512327 6.830490 11.091587 2.771293 37 H 3.275016 6.411620 7.883661 10.194399 3.500352 38 H 3.769362 1.992633 4.082501 9.652608 1.934928 39 H 5.246933 3.539983 4.826441 11.463840 2.713405 40 H 7.577861 5.922437 5.387664 15.027228 4.725769 41 H 7.554739 5.218228 5.569378 13.929809 4.711392 42 H 6.375014 3.227743 2.152822 12.896891 3.924980 43 H 3.356716 7.350394 8.732353 7.730777 5.807809 44 H 7.161907 2.101101 2.150388 12.001439 4.923962 45 H 4.091005 8.430861 10.131142 5.633760 7.126029 46 H 2.472408 5.646749 7.817627 5.650008 4.744193 47 H 5.836494 9.802000 11.669129 3.492053 8.899944 48 H 4.856339 7.560089 9.748469 3.492510 7.154022 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528208 0.000000 14 C 1.532140 3.910887 3.075542 0.000000 15 C 1.507525 2.900563 3.870909 2.495296 0.000000 16 C 3.166980 3.088382 1.393891 3.838001 4.492071 17 C 3.567050 3.638485 1.394848 3.628284 4.912631 18 C 3.672784 4.411559 5.890146 4.293266 2.217670 19 C 4.447794 4.387816 2.448942 4.861062 5.831811 20 C 4.744621 4.798025 2.438513 4.689418 6.168579 21 C 4.829771 2.528397 3.456408 6.032859 5.414023 22 C 3.915461 4.551047 6.181975 4.770546 2.436318 23 C 5.075503 5.073326 2.792495 5.193697 6.529361 24 C 4.941010 5.523394 7.021058 5.352710 3.585949 25 C 5.612400 3.475149 4.082752 6.531272 6.171750 26 C 6.160047 6.702899 8.326532 6.588476 4.722505 27 C 5.225865 5.710091 7.008868 5.442147 4.126441 28 C 7.353917 7.816531 9.424275 7.674035 5.972483 29 C 6.587248 6.980456 8.277346 6.710023 5.511135 30 C 7.538296 7.938169 9.403715 7.727675 6.302803 31 C 8.919002 9.261798 10.705447 9.041674 7.719909 32 H 1.093369 2.820461 2.635082 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184153 2.624529 34 H 2.746418 1.088996 2.863242 4.224677 3.072354 35 H 2.167545 4.191452 3.541557 1.090542 2.755587 36 H 2.171108 4.245529 2.704400 1.092563 3.447503 37 H 2.163678 4.706014 4.018097 1.092474 2.726295 38 H 3.224471 2.424238 2.713675 3.780692 3.754832 39 H 3.754636 3.880237 2.130405 3.633774 4.938852 40 H 5.160701 5.067991 3.424296 5.641631 6.474509 41 H 5.625680 5.706030 3.422494 5.392173 7.024252 42 H 4.987955 2.864167 3.752797 6.272087 5.569098 43 H 4.950317 5.421658 7.181538 5.813799 3.495957 44 H 6.467534 4.458258 4.880731 7.254572 7.021150 45 H 6.338562 6.920617 8.607336 6.861667 4.845967 46 H 4.582873 5.062906 6.147772 4.727682 3.726422 47 H 8.289244 8.742267 10.415558 8.629904 6.866062 48 H 7.054415 7.379969 8.513140 7.064583 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796699 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135562 2.424631 0.000000 21 C 3.512229 4.146602 6.839000 4.231668 4.779693 22 C 6.655544 7.280625 1.367524 8.010965 8.550803 23 C 2.364912 2.384077 8.635272 1.385968 1.384972 24 C 7.900540 7.769772 1.475712 9.254059 9.142612 25 C 4.684412 4.172356 7.311613 5.295878 4.835210 26 C 9.124109 9.134305 2.510020 10.489384 10.501551 27 C 8.073714 7.529193 2.484021 9.380181 8.907317 28 C 10.313393 10.123060 3.780481 11.671360 11.503170 29 C 9.392498 8.694727 3.763646 10.680745 10.061198 30 C 10.434978 9.928173 4.269690 11.759698 11.305407 31 C 11.782712 11.147550 5.704853 13.092415 12.514319 32 H 2.751624 3.851094 4.310075 3.981718 4.821318 33 H 4.138234 4.472323 3.619679 5.461276 5.724289 34 H 2.923682 4.160100 4.698750 4.202651 5.157684 35 H 4.564415 3.834097 4.110042 5.586299 4.990234 36 H 3.375751 3.006464 5.356515 4.162717 3.855274 37 H 4.557359 4.631760 4.321669 5.525815 5.585509 38 H 3.997469 2.872395 4.913049 5.045472 4.186750 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902032 3.399864 1.083115 42 H 3.413463 4.633234 7.090516 4.059997 5.146714 43 H 7.572828 8.317691 2.212357 8.917988 9.575032 44 H 5.568884 4.711391 8.037539 6.063884 5.265444 45 H 9.262026 9.535382 2.740326 10.627912 10.875473 46 H 7.296759 6.558389 2.673252 8.561063 7.928156 47 H 11.252755 11.158067 4.654798 12.618377 12.535894 48 H 9.717832 8.765445 4.630817 10.952230 10.099602 21 22 23 24 25 21 C 0.000000 22 C 6.887795 0.000000 23 C 4.793435 8.844269 0.000000 24 C 7.842945 2.537896 9.783403 0.000000 25 C 2.091282 7.716022 5.337630 8.015693 0.000000 26 C 8.968613 3.031573 11.090640 1.400532 9.218925 27 C 7.911843 3.763487 9.721592 1.400280 7.722782 28 C 9.999067 4.411666 12.189184 2.421699 10.037926 29 C 9.059625 4.946478 10.951940 2.422017 8.678026 30 C 10.041011 5.207937 12.127693 2.794163 9.793609 31 C 11.273008 6.619143 13.399388 4.229348 10.874190 32 H 4.832734 4.221109 4.846579 5.693976 5.970470 33 H 3.238954 3.841533 6.110550 4.617398 3.884531 34 H 2.644532 4.519190 5.146442 5.957309 4.136236 35 H 6.343425 4.880611 5.735326 4.918551 6.513553 36 H 6.019904 5.791782 4.337555 6.413323 6.495721 37 H 6.910569 4.657039 5.955678 5.393433 7.551921 38 H 3.704684 5.656216 5.087385 5.588691 3.184520 39 H 4.595919 7.261570 3.369160 7.389755 4.182942 40 H 4.722174 8.516182 2.161388 9.973696 6.026442 41 H 5.584125 9.420610 2.144251 9.811965 5.309028 42 H 1.080325 6.935546 4.875540 8.213578 3.150642 43 H 7.626801 1.079885 9.814517 2.942677 8.520594 44 H 3.135540 8.553113 5.900951 8.605762 1.080410 45 H 9.184288 2.744570 11.344299 2.162199 9.659369 46 H 7.222066 4.025507 8.807311 2.146579 6.913856 47 H 10.899206 5.074821 13.184706 3.404353 11.000468 48 H 9.327010 5.884771 11.093192 3.404988 8.707475 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803838 6.149328 8.073743 7.527796 8.391040 33 H 5.757521 4.828302 6.832164 6.066896 6.965494 34 H 7.023465 6.362577 8.230736 7.672666 8.517400 35 H 6.212366 4.762238 7.163723 5.942803 7.048772 36 H 7.669811 6.423022 8.738867 7.661697 8.736502 37 H 6.492496 5.654622 7.606931 6.901246 7.786374 38 H 6.948167 5.177821 7.789839 6.254168 7.489438 39 H 8.782792 6.971164 9.663795 8.044033 9.336562 40 H 11.151008 10.207387 12.381716 11.535208 12.558750 41 H 11.193709 9.449234 12.122570 10.524493 11.819399 42 H 9.270914 8.448486 10.383555 9.653882 10.558197 43 H 2.929469 4.299335 4.257899 5.300035 5.282889 44 H 9.812748 8.162312 10.524468 8.998453 10.153281 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279882 3.311395 0.000000 34 H 9.881706 2.593490 1.778245 0.000000 35 H 8.298115 3.058454 4.283809 4.731122 0.000000 36 H 10.024199 2.492585 4.743928 4.530567 1.775881 37 H 9.105268 2.474359 4.898120 4.856639 1.774419 38 H 8.656450 4.034876 2.572682 3.479113 3.481539 39 H 10.486969 4.307013 4.508510 4.617241 3.520177 40 H 13.918180 4.511760 6.141405 4.678053 6.461810 41 H 12.964753 5.797321 6.571432 6.157493 5.546196 42 H 11.838433 4.756457 3.632049 2.540604 6.742319 43 H 6.622804 5.156438 4.671883 5.293430 5.938716 44 H 11.138690 6.907510 4.774801 5.187902 7.120415 45 H 4.583631 6.828211 6.012157 7.076333 6.644640 46 H 4.597356 5.589826 4.283329 5.827618 3.960664 47 H 2.675805 8.947584 7.746717 9.088746 8.163801 48 H 2.675811 8.059967 6.517670 8.175739 6.188106 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815713 0.000000 39 H 3.152573 4.691491 2.393575 0.000000 40 H 4.970525 6.179375 6.022944 4.948347 0.000000 41 H 4.520259 6.286889 4.733696 2.493946 4.298062 42 H 6.245971 7.042940 4.522060 5.254034 4.318875 43 H 6.830365 5.623657 6.644696 8.319396 9.355930 44 H 7.183444 8.308059 3.708366 4.557536 6.825371 45 H 7.949721 6.655166 7.500097 9.294510 11.201769 46 H 5.631541 5.100183 4.219271 5.944309 9.440574 47 H 9.706794 8.492888 8.836098 10.724632 13.291474 48 H 7.932113 7.348955 6.309582 8.009298 11.863977 41 42 43 44 45 41 H 0.000000 42 H 6.041867 0.000000 43 H 10.463811 7.606588 0.000000 44 H 5.539617 4.166564 9.360669 0.000000 45 H 11.637224 9.364688 2.295271 10.334920 0.000000 46 H 8.426104 7.827960 4.765968 7.323309 4.294920 47 H 13.175588 11.237093 4.714672 11.497265 2.454835 48 H 10.460059 10.014838 6.315966 8.904694 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627177 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9284272000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8863103662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 60. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3350 2936. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003760 -0.000002304 2 9 0.000000384 -0.000002236 -0.000000272 3 9 -0.000000284 0.000001985 0.000000492 4 8 -0.000000239 0.000001629 0.000000781 5 7 0.000000408 -0.000000612 0.000003145 6 7 -0.000000020 -0.000000463 -0.000001755 7 7 -0.000000012 0.000000519 0.000004396 8 7 -0.000000122 -0.000000600 0.000005868 9 7 -0.000000467 0.000001994 -0.000000355 10 6 -0.000000128 0.000000215 0.000000106 11 6 0.000000039 -0.000000314 -0.000001833 12 6 0.000000232 -0.000001383 0.000001486 13 6 0.000000061 0.000000733 0.000000318 14 6 -0.000000212 0.000001211 -0.000002966 15 6 0.000000147 -0.000000891 -0.000001778 16 6 -0.000000062 -0.000000577 -0.000000099 17 6 -0.000000383 0.000002358 0.000000552 18 6 0.000000263 -0.000001517 -0.000001876 19 6 0.000000024 -0.000000139 0.000000071 20 6 -0.000000566 0.000002825 0.000000690 21 6 0.000000347 -0.000001743 0.000004012 22 6 0.000000412 -0.000003253 -0.000002167 23 6 -0.000000253 0.000001599 0.000000298 24 6 0.000000126 -0.000000757 -0.000001533 25 6 0.000000244 0.000000311 0.000005398 26 6 0.000000172 -0.000001897 -0.000002044 27 6 -0.000000120 0.000000874 -0.000000681 28 6 0.000000160 -0.000001108 -0.000001648 29 6 -0.000000491 0.000001694 -0.000000777 30 6 -0.000000358 0.000000605 -0.000000757 31 6 0.000000194 0.000001300 -0.000001262 32 1 0.000000172 -0.000001428 -0.000002135 33 1 0.000000308 -0.000001546 0.000001548 34 1 0.000000546 -0.000002525 0.000001116 35 1 -0.000000428 0.000002146 -0.000002769 36 1 -0.000000326 0.000001713 -0.000003051 37 1 -0.000000198 0.000000704 -0.000004449 38 1 -0.000000344 0.000001743 0.000001936 39 1 -0.000000634 0.000003370 0.000000761 40 1 0.000000178 -0.000001118 -0.000000201 41 1 -0.000000650 0.000004162 0.000000948 42 1 0.000000665 -0.000002811 0.000003733 43 1 0.000000722 -0.000004394 -0.000002261 44 1 -0.000000199 0.000001684 0.000006550 45 1 0.000000495 -0.000003068 -0.000002622 46 1 -0.000000299 0.000001657 -0.000000503 47 1 0.000000299 -0.000001831 -0.000002125 48 1 -0.000000490 0.000002941 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006550 RMS 0.000001812 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 0.000000104 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 100 138 139 190 DE= 5.50D-11 DEPred=-2.45D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 9.21D-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 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00410 0.00442 0.00570 0.00664 Eigenvalues --- 0.01063 0.01167 0.01229 0.01568 0.01733 Eigenvalues --- 0.01794 0.01890 0.02002 0.02104 0.02126 Eigenvalues --- 0.02152 0.02167 0.02202 0.02203 0.02214 Eigenvalues --- 0.02230 0.02247 0.02259 0.02270 0.02285 Eigenvalues --- 0.02296 0.02326 0.02335 0.02467 0.02485 Eigenvalues --- 0.02567 0.02732 0.03536 0.03985 0.04931 Eigenvalues --- 0.05012 0.05364 0.05547 0.05612 0.05668 Eigenvalues --- 0.05844 0.06131 0.06783 0.07024 0.07202 Eigenvalues --- 0.08113 0.08457 0.08684 0.09366 0.12500 Eigenvalues --- 0.14532 0.15379 0.15773 0.15911 0.15958 Eigenvalues --- 0.15994 0.16000 0.16010 0.16012 0.16017 Eigenvalues --- 0.16049 0.16092 0.16251 0.16558 0.17179 Eigenvalues --- 0.18516 0.19695 0.21928 0.22055 0.22471 Eigenvalues --- 0.22909 0.23132 0.23276 0.23962 0.24270 Eigenvalues --- 0.24571 0.24853 0.24912 0.25030 0.25325 Eigenvalues --- 0.25880 0.26201 0.26646 0.27475 0.27894 Eigenvalues --- 0.29089 0.29853 0.30255 0.31889 0.32372 Eigenvalues --- 0.32820 0.33797 0.34510 0.34563 0.34613 Eigenvalues --- 0.34655 0.34969 0.35101 0.35235 0.35472 Eigenvalues --- 0.35511 0.35549 0.35619 0.35651 0.35723 Eigenvalues --- 0.35788 0.36025 0.36076 0.36332 0.37494 Eigenvalues --- 0.39739 0.40654 0.42211 0.42616 0.43153 Eigenvalues --- 0.43719 0.44075 0.45886 0.46338 0.46735 Eigenvalues --- 0.46945 0.47257 0.47648 0.47775 0.48056 Eigenvalues --- 0.49013 0.50347 0.50500 0.52258 0.52506 Eigenvalues --- 0.53597 0.54948 0.56283 0.61053 0.62631 Eigenvalues --- 0.65986 0.80912 1.31232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.94297757D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06337758D-03 Quartic linear search produced a step of -0.85847. Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 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A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 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2.18402 A39 2.08222 0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 0.00000 -0.00000 2.09042 A45 2.00377 0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A51 2.06629 0.00000 -0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 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0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 -0.00000 0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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 0.000022 0.000004 NO Predicted change in Energy=-3.971569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701319 2.596189 2 9 0 -3.549686 -0.999801 1.766530 3 9 0 -6.991860 -0.956873 -1.398975 4 8 0 -0.814834 0.236491 -1.265652 5 7 0 -2.119190 2.019126 0.700688 6 7 0 1.555773 -1.052684 0.249862 7 7 0 -1.848947 2.725765 -0.421584 8 7 0 -3.658778 3.572136 0.623527 9 7 0 8.633160 0.990292 -1.670479 10 6 0 -1.514148 -0.222364 -0.134592 11 6 0 -0.878715 -1.580852 0.288810 12 6 0 -1.367178 0.817518 1.004020 13 6 0 -2.998762 -0.433019 -0.467694 14 6 0 -0.818943 -2.561848 -0.886574 15 6 0 0.489499 -1.408398 0.897810 16 6 0 -3.943043 -0.806080 0.487341 17 6 0 -3.470914 -0.247497 -1.767022 18 6 0 2.659023 -0.984266 1.074836 19 6 0 -5.286137 -0.988399 0.208164 20 6 0 -4.810072 -0.419805 -2.100277 21 6 0 -3.203787 2.529749 1.300537 22 6 0 2.417580 -1.300377 2.383233 23 6 0 -5.695397 -0.787352 -1.100649 24 6 0 3.954074 -0.573983 0.498437 25 6 0 -2.799289 3.644583 -0.421958 26 6 0 5.152259 -0.726561 1.207352 27 6 0 3.990510 -0.017035 -0.785800 28 6 0 6.357691 -0.323869 0.655590 29 6 0 5.190545 0.387159 -1.349132 30 6 0 6.379754 0.236114 -0.627246 31 6 0 7.625955 0.652924 -1.204318 32 1 0 -1.530207 -1.997641 1.061663 33 1 0 -0.313027 1.081610 1.107507 34 1 0 -1.735188 0.429374 1.952611 35 1 0 -0.160317 -2.178853 -1.666836 36 1 0 -1.815095 -2.714638 -1.308512 37 1 0 -0.436384 -3.527065 -0.546713 38 1 0 -1.012717 1.183297 -1.366105 39 1 0 -2.758108 0.033318 -2.532456 40 1 0 -5.983039 -1.274855 0.985304 41 1 0 -5.163977 -0.273352 -3.113411 42 1 0 -3.613128 2.120627 2.212766 43 1 0 3.102493 -1.307202 3.218098 44 1 0 -2.866928 4.390554 -1.200572 45 1 0 5.152769 -1.174176 2.194906 46 1 0 3.064227 0.097097 -1.336127 47 1 0 7.280696 -0.446796 1.210500 48 1 0 5.210206 0.820044 -2.342824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599895 4.266376 6.292659 0.000000 5 N 5.073724 3.506603 6.083426 2.957300 0.000000 6 N 2.560114 5.326236 8.705738 3.094920 4.810885 7 N 5.960639 4.643297 6.400522 2.824593 1.353463 8 N 7.159219 4.713913 5.975942 4.773211 2.188179 9 N 9.348040 12.813869 15.748220 9.486658 11.058659 10 C 3.851062 2.891727 5.669524 1.406729 2.467396 11 C 2.834488 3.107308 6.372481 2.392314 3.829917 12 C 3.663053 2.940648 6.368666 2.407091 1.449619 13 C 5.014793 2.369919 4.133587 2.419612 2.855132 14 C 3.920874 4.115327 6.398704 2.823901 5.019499 15 C 1.745048 4.151703 7.838995 3.014550 4.311849 16 C 5.234233 1.352251 3.588345 3.734384 3.369532 17 C 6.251299 3.613608 3.610504 2.745975 3.613077 18 C 2.534346 6.247139 9.962934 4.363005 5.656118 19 C 6.542562 2.333216 2.343797 4.864673 4.395149 20 C 7.400012 4.108183 2.353820 4.133915 4.586353 21 C 5.942849 3.576943 5.813209 4.189445 1.340487 22 C 1.715562 6.006574 10.146954 5.111245 5.867908 23 C 7.497675 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622060 11.115767 5.148919 6.606789 25 C 7.097820 5.188726 6.301239 4.032986 2.089253 26 C 4.705642 8.724173 12.422787 6.530652 7.789062 27 C 4.968937 8.020896 11.039554 4.835893 6.609390 28 C 6.079628 9.992356 13.521555 7.446494 8.794837 29 C 6.287200 9.382038 12.256423 6.007848 7.765134 30 C 6.759447 10.288413 13.446891 7.222857 8.784907 31 C 8.190484 11.681284 14.707477 8.451278 10.023144 32 H 2.775282 2.360258 6.080098 3.304466 4.075735 33 H 3.334529 3.904171 7.419211 2.568641 2.075250 34 H 3.346024 2.317233 6.386503 3.352830 2.059631 35 H 4.387967 4.966487 6.945140 2.534409 5.202440 36 H 4.787587 3.924966 5.467799 3.116332 5.151493 37 H 3.827549 4.629342 7.092708 3.850253 5.928582 38 H 5.212925 4.584271 6.350714 0.972466 2.488881 39 H 6.458437 4.491683 4.493320 2.328602 3.847709 40 H 6.948975 2.570443 2.608375 5.836207 5.085337 41 H 8.352830 5.191097 2.597624 4.752809 5.391988 42 H 5.822915 3.152812 5.825076 4.845597 2.128035 43 H 2.452447 6.815646 11.105677 6.150809 6.683397 44 H 8.043877 6.190782 6.756435 4.633741 3.130106 45 H 4.439304 8.714736 12.667092 7.041145 8.081538 46 H 4.898187 7.387388 10.111364 3.882204 5.891572 47 H 6.780266 10.858736 14.518106 8.493280 9.731317 48 H 7.108248 9.845524 12.366839 6.148328 8.026258 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979981 2.254793 0.000000 9 N 7.612547 10.697951 12.767933 0.000000 10 C 3.203381 2.980926 4.424072 10.334280 0.000000 11 C 2.491427 4.471349 5.864646 10.046161 1.558375 12 C 3.551064 2.430197 3.603349 10.353238 1.548997 13 C 4.652167 3.361862 4.203291 11.780242 1.536037 14 C 3.034524 5.407031 6.926098 10.127904 2.553816 15 C 1.297424 4.929547 6.487616 8.869556 2.546985 16 C 5.509463 4.205391 4.389548 12.885806 2.574306 17 C 5.475740 3.644347 4.509946 12.167581 2.548410 18 C 1.379284 6.027055 7.802506 6.864834 4.411187 19 C 6.842339 5.099595 4.859970 14.184193 3.864219 20 C 6.815253 4.634747 4.967915 13.523815 3.842657 21 C 6.049062 2.199935 1.323605 12.300820 3.533921 22 C 2.314160 6.502313 7.984991 7.766156 4.791664 23 C 7.380633 5.253409 5.111335 14.449646 4.328432 24 C 2.458210 6.738682 8.669572 5.389341 5.515960 25 C 6.440670 1.321884 1.355362 11.802752 4.085027 26 C 3.736022 7.974264 9.821102 4.831787 6.818799 27 C 2.841322 6.461800 8.566211 4.832345 5.546846 28 C 4.873828 8.820968 10.747536 3.509326 7.912050 29 C 4.223920 7.475551 9.609681 3.509791 6.841018 30 C 5.069627 8.599546 10.652024 2.595179 7.922538 31 C 6.470769 9.730525 11.798645 1.159993 9.244021 32 H 3.327947 4.961066 5.978728 10.940126 2.140768 33 H 2.963643 2.720370 4.198930 9.368019 2.164682 34 H 3.990774 3.305019 3.917093 10.997456 2.197734 35 H 2.808371 5.334549 7.110476 9.347124 2.829926 36 H 4.068583 5.512330 6.830481 11.091598 2.771297 37 H 3.275024 6.411620 7.883650 10.194410 3.500353 38 H 3.769364 1.992639 4.082503 9.652607 1.934927 39 H 5.246928 3.540004 4.826455 11.463846 2.713404 40 H 7.577857 5.922417 5.387616 15.027220 4.725769 41 H 7.554733 5.218243 5.569391 13.929818 4.711392 42 H 6.374985 3.227743 2.152822 12.896852 3.924972 43 H 3.356716 7.350433 8.732384 7.730778 5.807820 44 H 7.161904 2.101101 2.150388 12.001441 4.923955 45 H 4.091007 8.430871 10.131144 5.633759 7.126029 46 H 2.472406 5.646730 7.817604 5.650009 4.744182 47 H 5.836495 9.802001 11.669123 3.492051 8.899939 48 H 4.856338 7.560065 9.748443 3.492512 7.154009 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900557 3.870908 2.495295 0.000000 16 C 3.166985 3.088383 1.393891 3.838016 4.492071 17 C 3.567040 3.638494 1.394848 3.628273 4.912626 18 C 3.672784 4.411546 5.890145 4.293267 2.217670 19 C 4.447794 4.387820 2.448942 4.861072 5.831808 20 C 4.744611 4.798036 2.438513 4.689407 6.168573 21 C 4.829761 2.528396 3.456395 6.032851 5.414014 22 C 3.915461 4.551055 6.181978 4.770537 2.436318 23 C 5.075497 5.073335 2.792495 5.193696 6.529355 24 C 4.941010 5.523370 7.021055 5.352715 3.585949 25 C 5.612394 3.475148 4.082734 6.531265 6.171753 26 C 6.160047 6.702879 8.326530 6.588479 4.722505 27 C 5.225864 5.710058 7.008863 5.442156 4.126441 28 C 7.353917 7.816506 9.424271 7.674040 5.972483 29 C 6.587247 6.980420 8.277341 6.710033 5.511135 30 C 7.538295 7.938137 9.403710 7.727683 6.302803 31 C 8.919002 9.261765 10.705442 9.041682 7.719909 32 H 1.093370 2.820464 2.635076 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184148 2.624530 34 H 2.746414 1.088996 2.863253 4.224676 3.072335 35 H 2.167545 4.191447 3.541561 1.090542 2.755589 36 H 2.171109 4.245535 2.704409 1.092564 3.447502 37 H 2.163678 4.706013 4.018102 1.092474 2.726290 38 H 3.224472 2.424239 2.713668 3.780689 3.754844 39 H 3.754624 3.880247 2.130405 3.633755 4.938848 40 H 5.160704 5.067993 3.424296 5.641646 6.474507 41 H 5.625667 5.706042 3.422494 5.392155 7.024245 42 H 4.987942 2.864166 3.752788 6.272077 5.569082 43 H 4.950316 5.421673 7.181544 5.813788 3.495957 44 H 6.467529 4.458257 4.880711 7.254566 7.021157 45 H 6.338563 6.920604 8.607334 6.861668 4.845968 46 H 4.582872 5.062869 6.147766 4.727694 3.726421 47 H 8.289245 8.742245 10.415554 8.629908 6.866062 48 H 7.054414 7.379929 8.513133 7.064594 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796699 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512198 4.146609 6.838990 4.231645 4.779702 22 C 6.655544 7.280628 1.367524 8.010962 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900535 7.769772 1.475712 9.254053 9.142612 25 C 4.684378 4.172357 7.311621 5.295846 4.835209 26 C 9.124103 9.134305 2.510020 10.489378 10.501550 27 C 8.073707 7.529194 2.484021 9.380176 8.907318 28 C 10.313387 10.123060 3.780481 11.671354 11.503170 29 C 9.392490 8.694727 3.763646 10.680739 10.061200 30 C 10.434971 9.928174 4.269690 11.759692 11.305409 31 C 11.782704 11.147551 5.704853 13.092409 12.514322 32 H 2.751625 3.851079 4.310075 3.981713 4.821301 33 H 4.138236 4.472325 3.619667 5.461280 5.724294 34 H 2.923694 4.160116 4.698719 4.202667 5.157704 35 H 4.564428 3.834088 4.110046 5.586308 4.990225 36 H 3.375773 3.006453 5.356516 4.162733 3.855262 37 H 4.557377 4.631748 4.321666 5.525827 5.585496 38 H 3.997461 2.872392 4.913064 5.045464 4.186747 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413436 4.633243 7.090495 4.059979 5.146727 43 H 7.572829 8.317697 2.212357 8.917985 9.575034 44 H 5.568848 4.711388 8.037555 6.063847 5.265437 45 H 9.262022 9.535382 2.740327 10.627907 10.875471 46 H 7.296752 6.558390 2.673253 8.561058 7.928158 47 H 11.252748 11.158067 4.654797 12.618371 12.535894 48 H 9.717823 8.765446 4.630818 10.952225 10.099605 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793431 8.844266 0.000000 24 C 7.842926 2.537896 9.783400 0.000000 25 C 2.091282 7.716052 5.337613 8.015694 0.000000 26 C 8.968598 3.031572 11.090637 1.400532 9.218931 27 C 7.911815 3.763489 9.721590 1.400280 7.722772 28 C 9.999047 4.411665 12.189181 2.421699 10.037928 29 C 9.059594 4.946480 10.951938 2.422017 8.678013 30 C 10.040985 5.207938 12.127691 2.794163 9.793602 31 C 11.272980 6.619145 13.399387 4.229348 10.874182 32 H 4.832720 4.221107 4.846566 5.693976 5.970459 33 H 3.238960 3.841556 6.110555 4.617370 3.884533 34 H 2.644533 4.519177 5.146463 5.957269 4.136237 35 H 6.343417 4.880607 5.735326 4.918559 6.513548 36 H 6.019900 5.791774 4.337555 6.413328 6.495715 37 H 6.910560 4.657020 5.955677 5.393436 7.551915 38 H 3.704686 5.656246 5.087379 5.588700 3.184523 39 H 4.595936 7.261576 3.369160 7.389757 4.182957 40 H 4.722142 8.516177 2.161388 9.973690 6.026402 41 H 5.584143 9.420609 2.144251 9.811966 5.309038 42 H 1.080325 6.935544 4.875542 8.213550 3.150641 43 H 7.626821 1.079885 9.814515 2.942678 8.520635 44 H 3.135540 8.553150 5.900927 8.605773 1.080410 45 H 9.184279 2.744567 11.344295 2.162199 9.659381 46 H 7.222035 4.025509 8.807310 2.146580 6.913840 47 H 10.899188 5.074820 13.184703 3.404353 11.000473 48 H 9.326974 5.884773 11.093192 3.404988 8.707455 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527795 8.391040 33 H 5.757500 4.828257 6.832135 6.066847 6.965454 34 H 7.023427 6.362531 8.230694 7.672618 8.517353 35 H 6.212373 4.762252 7.163731 5.942817 7.048783 36 H 7.669814 6.423032 8.738873 7.661709 8.736510 37 H 6.492496 5.654632 7.606935 6.901257 7.786382 38 H 6.948178 5.177821 7.789846 6.254165 7.489439 39 H 8.782795 6.971168 9.663798 8.044037 9.336566 40 H 11.151000 10.207380 12.381708 11.535201 12.558743 41 H 11.193709 9.449238 12.122571 10.524498 11.819403 42 H 9.270888 8.448450 10.383525 9.653843 10.558161 43 H 2.929468 4.299337 4.257899 5.300039 5.282891 44 H 9.812763 8.162311 10.524481 8.998450 10.153285 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279839 3.311407 0.000000 34 H 9.881659 2.593493 1.778245 0.000000 35 H 8.298127 3.058454 4.283797 4.731117 0.000000 36 H 10.024208 2.492584 4.743928 4.530576 1.775881 37 H 9.105277 2.474360 4.898117 4.856637 1.774419 38 H 8.656450 4.034875 2.572676 3.479115 3.481534 39 H 10.486974 4.306997 4.508510 4.617255 3.520159 40 H 13.918172 4.511759 6.141409 4.678068 6.461823 41 H 12.964759 5.797300 6.571437 6.157515 5.546181 42 H 11.838395 4.756441 3.632055 2.540605 6.742310 43 H 6.622806 5.156435 4.671915 5.293422 5.938710 44 H 11.138693 6.907500 4.774803 5.187903 7.120411 45 H 4.583630 6.828213 6.012149 7.076301 6.644644 46 H 4.597356 5.589825 4.283276 5.827571 3.960681 47 H 2.675805 8.947585 7.746693 9.088705 8.163807 48 H 2.675812 8.059965 6.517615 8.175689 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152551 4.691471 2.393578 0.000000 40 H 4.970546 6.179394 6.022935 4.948347 0.000000 41 H 4.520238 6.286868 4.733694 2.493945 4.298062 42 H 6.245967 7.042929 4.522062 5.254050 4.318847 43 H 6.830354 5.623633 6.644732 8.319405 9.355924 44 H 7.183436 8.308054 3.708368 4.557550 6.825325 45 H 7.949722 6.655163 7.500113 9.294512 11.201763 46 H 5.631553 5.100196 4.219265 5.944312 9.440568 47 H 9.706798 8.492890 8.836107 10.724635 13.291466 48 H 7.932127 7.348970 6.309572 8.009302 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041889 0.000000 43 H 10.463812 7.606594 0.000000 44 H 5.539622 4.166563 9.360718 0.000000 45 H 11.637222 9.364668 2.295266 10.334942 0.000000 46 H 8.426108 7.827923 4.765972 7.323301 4.294920 47 H 13.175590 11.237063 4.714671 11.497281 2.454834 48 H 10.460066 10.014796 6.315970 8.904683 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833775 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290843916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869674996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1311. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000572 -0.000003454 -0.000002270 2 9 0.000000365 -0.000002235 -0.000000413 3 9 -0.000000327 0.000002014 0.000000472 4 8 -0.000000327 0.000001610 0.000000584 5 7 0.000000200 -0.000001080 0.000003161 6 7 0.000000024 -0.000000530 -0.000001715 7 7 0.000000026 0.000000521 0.000004311 8 7 0.000000119 -0.000000628 0.000005593 9 7 -0.000000271 0.000001988 -0.000000577 10 6 -0.000000046 0.000000256 0.000000250 11 6 0.000000031 -0.000000325 -0.000001714 12 6 0.000000305 -0.000001155 0.000001606 13 6 -0.000000111 0.000000536 0.000000197 14 6 -0.000000261 0.000001211 -0.000003067 15 6 0.000000204 -0.000001181 -0.000001922 16 6 0.000000068 -0.000000640 -0.000000116 17 6 -0.000000345 0.000002463 0.000000712 18 6 0.000000133 -0.000001503 -0.000001832 19 6 0.000000120 -0.000000122 0.000000122 20 6 -0.000000494 0.000002850 0.000000632 21 6 0.000000596 -0.000001654 0.000004160 22 6 0.000000508 -0.000003275 -0.000002090 23 6 -0.000000337 0.000001569 0.000000375 24 6 0.000000113 -0.000000793 -0.000001561 25 6 -0.000000093 0.000000668 0.000005584 26 6 0.000000318 -0.000001815 -0.000001976 27 6 -0.000000186 0.000000902 -0.000000844 28 6 0.000000197 -0.000001041 -0.000001799 29 6 -0.000000233 0.000001621 -0.000000587 30 6 -0.000000075 0.000000635 -0.000001029 31 6 -0.000000425 0.000001254 -0.000000734 32 1 0.000000241 -0.000001418 -0.000002173 33 1 0.000000268 -0.000001542 0.000001674 34 1 0.000000457 -0.000002531 0.000001005 35 1 -0.000000418 0.000002163 -0.000002728 36 1 -0.000000351 0.000001758 -0.000003037 37 1 -0.000000230 0.000000692 -0.000004420 38 1 -0.000000247 0.000001765 0.000001936 39 1 -0.000000577 0.000003357 0.000000775 40 1 0.000000185 -0.000001166 -0.000000205 41 1 -0.000000731 0.000004215 0.000000928 42 1 0.000000560 -0.000002884 0.000003703 43 1 0.000000714 -0.000004364 -0.000002307 44 1 -0.000000129 0.000001633 0.000006551 45 1 0.000000465 -0.000003049 -0.000002623 46 1 -0.000000309 0.000001627 -0.000000456 47 1 0.000000250 -0.000001813 -0.000002146 48 1 -0.000000515 0.000002891 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000037 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 100 138 139 191 DE= -2.55D-11 DEPred=-3.97D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00409 0.00438 0.00569 0.00653 Eigenvalues --- 0.01063 0.01153 0.01232 0.01569 0.01695 Eigenvalues --- 0.01797 0.01888 0.02002 0.02103 0.02125 Eigenvalues --- 0.02152 0.02167 0.02202 0.02203 0.02214 Eigenvalues --- 0.02230 0.02247 0.02259 0.02270 0.02284 Eigenvalues --- 0.02294 0.02324 0.02332 0.02463 0.02490 Eigenvalues --- 0.02564 0.02727 0.03516 0.03986 0.04935 Eigenvalues --- 0.05017 0.05359 0.05548 0.05611 0.05668 Eigenvalues --- 0.05845 0.06123 0.06786 0.07032 0.07189 Eigenvalues --- 0.08106 0.08456 0.08690 0.09366 0.12484 Eigenvalues --- 0.14534 0.15388 0.15768 0.15902 0.15959 Eigenvalues --- 0.15994 0.16000 0.16010 0.16011 0.16017 Eigenvalues --- 0.16049 0.16091 0.16247 0.16556 0.17166 Eigenvalues --- 0.18490 0.19683 0.21919 0.22063 0.22433 Eigenvalues --- 0.22911 0.23116 0.23260 0.23957 0.24250 Eigenvalues --- 0.24566 0.24849 0.24903 0.25029 0.25333 Eigenvalues --- 0.25879 0.26209 0.26652 0.27480 0.27892 Eigenvalues --- 0.29101 0.29854 0.30272 0.31891 0.32369 Eigenvalues --- 0.32813 0.33800 0.34510 0.34563 0.34613 Eigenvalues --- 0.34655 0.34976 0.35102 0.35234 0.35475 Eigenvalues --- 0.35518 0.35551 0.35620 0.35650 0.35722 Eigenvalues --- 0.35784 0.36026 0.36076 0.36331 0.37533 Eigenvalues --- 0.39735 0.40672 0.42218 0.42616 0.43150 Eigenvalues --- 0.43726 0.44080 0.45886 0.46338 0.46739 Eigenvalues --- 0.46953 0.47247 0.47648 0.47774 0.48047 Eigenvalues --- 0.49029 0.50348 0.50492 0.52258 0.52491 Eigenvalues --- 0.53593 0.54953 0.56288 0.61023 0.62705 Eigenvalues --- 0.65953 0.80646 1.31180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.31592801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06111081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 0.00001 0.00001 -2.84315 D6 -0.75741 0.00000 0.00000 0.00001 0.00001 -0.75740 D7 1.35579 0.00000 0.00000 0.00001 0.00001 1.35579 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02796 D11 1.05839 -0.00000 0.00000 -0.00000 -0.00000 1.05839 D12 3.12153 -0.00000 0.00000 -0.00000 -0.00000 3.12152 D13 1.97335 -0.00000 0.00000 -0.00000 -0.00000 1.97335 D14 -2.22349 -0.00000 0.00000 -0.00000 -0.00000 -2.22349 D15 -0.16036 0.00000 0.00000 -0.00000 -0.00000 -0.16036 D16 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02901 -0.00000 0.00000 -0.00000 -0.00000 -3.02901 D19 0.11911 -0.00000 0.00000 -0.00000 -0.00000 0.11911 D20 -0.00637 -0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 -0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 0.00000 0.00000 -0.00000 -0.00000 -0.92113 D31 1.25055 -0.00000 0.00000 -0.00000 -0.00000 1.25054 D32 -2.98699 0.00000 0.00000 -0.00000 -0.00000 -2.98699 D33 -2.99194 -0.00000 0.00000 -0.00000 -0.00000 -2.99194 D34 -0.82026 -0.00000 0.00000 -0.00001 -0.00001 -0.82027 D35 1.22539 -0.00000 0.00000 -0.00000 -0.00000 1.22539 D36 1.17490 -0.00000 0.00000 -0.00000 -0.00000 1.17489 D37 -2.93661 -0.00000 0.00000 -0.00001 -0.00001 -2.93662 D38 -0.89096 -0.00000 0.00000 -0.00000 -0.00000 -0.89096 D39 1.23018 -0.00000 0.00000 -0.00001 -0.00001 1.23017 D40 -0.85397 -0.00000 0.00000 -0.00001 -0.00001 -0.85398 D41 -2.96116 -0.00000 0.00000 -0.00001 -0.00001 -2.96117 D42 -2.99821 -0.00000 0.00000 -0.00001 -0.00001 -2.99822 D43 1.20083 -0.00000 0.00000 -0.00001 -0.00001 1.20082 D44 -0.90637 -0.00000 0.00000 -0.00001 -0.00001 -0.90638 D45 -0.88801 -0.00000 0.00000 -0.00001 -0.00001 -0.88802 D46 -2.97216 -0.00000 0.00000 -0.00001 -0.00001 -2.97216 D47 1.20383 -0.00000 0.00000 -0.00001 -0.00001 1.20383 D48 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D49 0.06365 -0.00000 0.00000 -0.00001 -0.00001 0.06364 D50 1.14881 0.00000 0.00000 -0.00000 -0.00000 1.14881 D51 -1.99922 0.00000 0.00000 -0.00001 -0.00001 -1.99922 D52 -0.96988 0.00000 0.00000 -0.00000 -0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 -0.00001 -0.00001 2.16527 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10828 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05666 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 -0.00000 0.00000 -0.00001 -0.00001 1.92999 D64 -1.22225 -0.00000 0.00000 -0.00001 -0.00001 -1.22226 D65 -2.17097 -0.00000 0.00000 -0.00001 -0.00001 -2.17098 D66 0.95997 -0.00000 0.00000 -0.00001 -0.00001 0.95996 D67 -0.10475 -0.00000 0.00000 -0.00001 -0.00001 -0.10476 D68 3.02618 -0.00000 0.00000 -0.00001 -0.00001 3.02618 D69 -0.00452 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D74 0.01623 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 -0.00000 0.00000 -0.00000 -0.00000 -2.92633 D90 0.21689 -0.00000 0.00000 0.00000 0.00000 0.21689 D91 0.22993 -0.00000 0.00000 -0.00000 -0.00000 0.22993 D92 -2.91003 -0.00000 0.00000 0.00000 0.00000 -2.91003 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000009 0.000004 NO Predicted change in Energy=-5.162127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701310 2.596194 2 9 0 -3.549690 -0.999818 1.766527 3 9 0 -6.991859 -0.956866 -1.398984 4 8 0 -0.814832 0.236490 -1.265643 5 7 0 -2.119192 2.019124 0.700691 6 7 0 1.555773 -1.052692 0.249862 7 7 0 -1.848935 2.725767 -0.421575 8 7 0 -3.658774 3.572140 0.623519 9 7 0 8.633154 0.990301 -1.670485 10 6 0 -1.514149 -0.222366 -0.134585 11 6 0 -0.878715 -1.580854 0.288815 12 6 0 -1.367185 0.817515 1.004029 13 6 0 -2.998762 -0.433022 -0.467692 14 6 0 -0.818943 -2.561850 -0.886569 15 6 0 0.489500 -1.408399 0.897814 16 6 0 -3.943044 -0.806089 0.487338 17 6 0 -3.470911 -0.247492 -1.767020 18 6 0 2.659024 -0.984268 1.074836 19 6 0 -5.286138 -0.988404 0.208158 20 6 0 -4.810069 -0.419797 -2.100279 21 6 0 -3.203793 2.529748 1.300530 22 6 0 2.417582 -1.300372 2.383234 23 6 0 -5.695396 -0.787349 -1.100655 24 6 0 3.954075 -0.573987 0.498434 25 6 0 -2.799275 3.644587 -0.421956 26 6 0 5.152260 -0.726558 1.207350 27 6 0 3.990509 -0.017044 -0.785806 28 6 0 6.357690 -0.323863 0.655586 29 6 0 5.190542 0.387152 -1.349139 30 6 0 6.379752 0.236115 -0.627252 31 6 0 7.625951 0.652929 -1.204324 32 1 0 -1.530206 -1.997644 1.061669 33 1 0 -0.313034 1.081604 1.107525 34 1 0 -1.735204 0.429371 1.952615 35 1 0 -0.160316 -2.178855 -1.666830 36 1 0 -1.815096 -2.714638 -1.308507 37 1 0 -0.436387 -3.527067 -0.546709 38 1 0 -1.012710 1.183297 -1.366094 39 1 0 -2.758103 0.033327 -2.532451 40 1 0 -5.983043 -1.274865 0.985295 41 1 0 -5.163972 -0.273338 -3.113412 42 1 0 -3.613146 2.120624 2.212753 43 1 0 3.102496 -1.307192 3.218099 44 1 0 -2.866902 4.390561 -1.200568 45 1 0 5.152771 -1.174169 2.194905 46 1 0 3.064225 0.097083 -1.336133 47 1 0 7.280695 -0.446784 1.210498 48 1 0 5.210202 0.820033 -2.342832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599888 4.266376 6.292659 0.000000 5 N 5.073719 3.506615 6.083424 2.957297 0.000000 6 N 2.560114 5.326240 8.705740 3.094917 4.810891 7 N 5.960628 4.643312 6.400531 2.824592 1.353463 8 N 7.159217 4.713933 5.975941 4.773207 2.188179 9 N 9.348039 12.813872 15.748213 9.486652 11.058657 10 C 3.851059 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372485 2.392313 3.829918 12 C 3.663048 2.940652 6.368662 2.407092 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855133 14 C 3.920877 4.115318 6.398705 2.823901 5.019498 15 C 1.745048 4.151706 7.838998 3.014546 4.311850 16 C 5.234237 1.352251 3.588345 3.734384 3.369538 17 C 6.251300 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247144 9.962936 4.362999 5.656120 19 C 6.542568 2.333216 2.343797 4.864673 4.395153 20 C 7.400015 4.108183 2.353820 4.133915 4.586348 21 C 5.942850 3.576959 5.813201 4.189441 1.340487 22 C 1.715562 6.006580 10.146958 5.111237 5.867906 23 C 7.497680 3.587468 1.341101 4.989527 4.889824 24 C 3.981617 7.622066 11.115766 5.148913 6.606792 25 C 7.097812 5.188746 6.301248 4.032983 2.089253 26 C 4.705642 8.724179 12.422788 6.530646 7.789062 27 C 4.968937 8.020901 11.039550 4.835889 6.609394 28 C 6.079628 9.992362 13.521554 7.446488 8.794837 29 C 6.287199 9.382043 12.256418 6.007844 7.765137 30 C 6.759446 10.288418 13.446887 7.222851 8.784908 31 C 8.190484 11.681288 14.707471 8.451272 10.023142 32 H 2.775283 2.360254 6.080106 3.304466 4.075738 33 H 3.334514 3.904170 7.419209 2.568646 2.075250 34 H 3.346029 2.317233 6.386493 3.352831 2.059631 35 H 4.387968 4.966480 6.945141 2.534410 5.202440 36 H 4.787591 3.924954 5.467799 3.116331 5.151490 37 H 3.827556 4.629332 7.092709 3.850253 5.928582 38 H 5.212913 4.584275 6.350718 0.972466 2.488877 39 H 6.458436 4.491683 4.493320 2.328601 3.847701 40 H 6.948982 2.570443 2.608375 5.836207 5.085342 41 H 8.352833 5.191097 2.597624 4.752809 5.391980 42 H 5.822923 3.152824 5.825057 4.845592 2.128035 43 H 2.452447 6.815653 11.105683 6.150800 6.683393 44 H 8.043866 6.190803 6.756450 4.633739 3.130107 45 H 4.439305 8.714742 12.667095 7.041138 8.081537 46 H 4.898186 7.387393 10.111359 3.882201 5.891579 47 H 6.780267 10.858742 14.518106 8.493273 9.731315 48 H 7.108247 9.845528 12.366832 6.148325 8.026261 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979985 2.254792 0.000000 9 N 7.612547 10.697934 12.767923 0.000000 10 C 3.203383 2.980928 4.424072 10.334278 0.000000 11 C 2.491426 4.471349 5.864649 10.046161 1.558375 12 C 3.551073 2.430197 3.603350 10.353244 1.548997 13 C 4.652168 3.361871 4.203294 11.780239 1.536037 14 C 3.034520 5.407031 6.926098 10.127904 2.553815 15 C 1.297424 4.929543 6.487618 8.869556 2.546985 16 C 5.509465 4.205404 4.389560 12.885805 2.574306 17 C 5.475739 3.644351 4.509939 12.167573 2.548410 18 C 1.379284 6.027047 7.802507 6.864834 4.411187 19 C 6.842341 5.099608 4.859979 14.184191 3.864219 20 C 6.815252 4.634753 4.967908 13.523806 3.842657 21 C 6.049070 2.199935 1.323606 12.300819 3.533920 22 C 2.314160 6.502301 7.984991 7.766155 4.791662 23 C 7.380635 5.253418 5.111335 14.449640 4.328432 24 C 2.458210 6.738672 8.669572 5.389341 5.515960 25 C 6.440669 1.321884 1.355362 11.802732 4.085029 26 C 3.736022 7.974251 9.821099 4.831787 6.818798 27 C 2.841322 6.461793 8.566211 4.832345 5.546846 28 C 4.873829 8.820953 10.747531 3.509326 7.912049 29 C 4.223920 7.475542 9.609679 3.509790 6.841019 30 C 5.069628 8.599532 10.652019 2.595179 7.922538 31 C 6.470770 9.730509 11.798637 1.159993 9.244020 32 H 3.327947 4.961069 5.978735 10.940126 2.140769 33 H 2.963654 2.720369 4.198929 9.368028 2.164683 34 H 3.990790 3.305019 3.917093 10.997470 2.197733 35 H 2.808366 5.334549 7.110474 9.347122 2.829927 36 H 4.068579 5.512331 6.830479 11.091597 2.771295 37 H 3.275021 6.411621 7.883651 10.194413 3.500352 38 H 3.769359 1.992636 4.082497 9.652595 1.934928 39 H 5.246926 3.540003 4.826443 11.463836 2.713404 40 H 7.577860 5.922431 5.387630 15.027220 4.725769 41 H 7.554732 5.218246 5.569378 13.929806 4.711392 42 H 6.374998 3.227743 2.152822 12.896861 3.924970 43 H 3.356717 7.350418 8.732382 7.730777 5.807818 44 H 7.161900 2.101101 2.150388 12.001411 4.923958 45 H 4.091007 8.430857 10.131141 5.633759 7.126028 46 H 2.472406 5.646728 7.817607 5.650009 4.744183 47 H 5.836495 9.801984 11.669117 3.492051 8.899938 48 H 4.856338 7.560057 9.748440 3.492512 7.154010 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075544 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838011 4.492072 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672784 4.411552 5.890145 4.293266 2.217670 19 C 4.447796 4.387818 2.448942 4.861069 5.831811 20 C 4.744615 4.798032 2.438513 4.689410 6.168575 21 C 4.829763 2.528396 3.456394 6.032850 5.414019 22 C 3.915461 4.551056 6.181979 4.770539 2.436318 23 C 5.075500 5.073332 2.792495 5.193696 6.529358 24 C 4.941010 5.523378 7.021054 5.352713 3.585949 25 C 5.612396 3.475148 4.082743 6.531266 6.171751 26 C 6.160048 6.702885 8.326529 6.588480 4.722505 27 C 5.225864 5.710068 7.008861 5.442152 4.126440 28 C 7.353918 7.816511 9.424270 7.674040 5.972483 29 C 6.587247 6.980429 8.277338 6.710030 5.511135 30 C 7.538295 7.938144 9.403708 7.727682 6.302803 31 C 8.919002 9.261771 10.705439 9.041682 7.719909 32 H 1.093369 2.820464 2.635079 2.149385 2.110277 33 H 2.842352 1.091645 3.462447 4.184150 2.624530 34 H 2.746417 1.088995 2.863248 4.224678 3.072346 35 H 2.167545 4.191449 3.541558 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092563 3.447502 37 H 2.163678 4.706014 4.018099 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780690 3.754837 39 H 3.754627 3.880244 2.130405 3.633759 4.938848 40 H 5.160705 5.067992 3.424296 5.641642 6.474511 41 H 5.625671 5.706038 3.422494 5.392160 7.024246 42 H 4.987944 2.864166 3.752781 6.272075 5.569091 43 H 4.950316 5.421672 7.181544 5.813790 3.495957 44 H 6.467530 4.458257 4.880722 7.254567 7.021152 45 H 6.338564 6.920608 8.607334 6.861670 4.845968 46 H 4.582871 5.062882 6.147764 4.727687 3.726420 47 H 8.289245 8.742249 10.415553 8.629910 6.866063 48 H 7.054413 7.379940 8.513130 7.064590 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512205 4.146599 6.838997 4.231647 4.779690 22 C 6.655547 7.280627 1.367524 8.010967 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769768 1.475712 9.254055 9.142609 25 C 4.684394 4.172358 7.311615 5.295861 4.835212 26 C 9.124106 9.134302 2.510020 10.489381 10.501548 27 C 8.073707 7.529188 2.484021 9.380175 8.907312 28 C 10.313388 10.123056 3.780481 11.671356 11.503166 29 C 9.392490 8.694721 3.763646 10.680738 10.061193 30 C 10.434971 9.928168 4.269690 11.759692 11.305402 31 C 11.782704 11.147544 5.704853 13.092408 12.514314 32 H 2.751627 3.851085 4.310075 3.981718 4.821308 33 H 4.138235 4.472325 3.619672 5.461279 5.724293 34 H 2.923689 4.160109 4.698735 4.202660 5.157696 35 H 4.564423 3.834089 4.110042 5.586305 4.990227 36 H 3.375764 3.006455 5.356515 4.162727 3.855264 37 H 4.557370 4.631751 4.321667 5.525823 5.585499 38 H 3.997465 2.872395 4.913054 5.045468 4.186750 39 H 3.350795 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413435 4.633227 7.090510 4.059970 5.146708 43 H 7.572833 8.317695 2.212357 8.917990 9.575034 44 H 5.568867 4.711393 8.037544 6.063866 5.265445 45 H 9.262026 9.535380 2.740327 10.627911 10.875470 46 H 7.296752 6.558384 2.673253 8.561056 7.928151 47 H 11.252750 11.158063 4.654798 12.618374 12.535890 48 H 9.717822 8.765438 4.630817 10.952222 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793424 8.844269 0.000000 24 C 7.842933 2.537896 9.783399 0.000000 25 C 2.091282 7.716043 5.337623 8.015685 0.000000 26 C 8.968603 3.031572 11.090637 1.400532 9.218918 27 C 7.911822 3.763488 9.721587 1.400280 7.722764 28 C 9.999051 4.411665 12.189180 2.421699 10.037913 29 C 9.059599 4.946479 10.951934 2.422017 8.678002 30 C 10.040988 5.207937 12.127687 2.794163 9.793588 31 C 11.272981 6.619144 13.399382 4.229348 10.874164 32 H 4.832725 4.221108 4.846573 5.693976 5.970465 33 H 3.238960 3.841550 6.110554 4.617379 3.884532 34 H 2.644533 4.519190 5.146454 5.957286 4.136237 35 H 6.343416 4.880606 5.735325 4.918555 6.513547 36 H 6.019895 5.791776 4.337554 6.413326 6.495716 37 H 6.910560 4.657025 5.955677 5.393437 7.551916 38 H 3.704681 5.656233 5.087383 5.588690 3.184519 39 H 4.595923 7.261572 3.369160 7.389751 4.182952 40 H 4.722148 8.516183 2.161388 9.973693 6.026420 41 H 5.584128 9.420609 2.144251 9.811962 5.309036 42 H 1.080325 6.935558 4.875525 8.213564 3.150641 43 H 7.626825 1.079885 9.814519 2.942678 8.520623 44 H 3.135540 8.553136 5.900942 8.605758 1.080410 45 H 9.184284 2.744568 11.344297 2.162199 9.659368 46 H 7.222043 4.025509 8.807306 2.146580 6.913836 47 H 10.899190 5.074820 13.184702 3.404353 11.000455 48 H 9.326979 5.884773 11.093186 3.404988 8.707445 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757504 4.828272 6.832141 6.066862 6.965464 34 H 7.023443 6.362549 8.230710 7.672635 8.517369 35 H 6.212370 4.762245 7.163730 5.942811 7.048780 36 H 7.669814 6.423027 8.738872 7.661704 8.736508 37 H 6.492500 5.654630 7.606939 6.901256 7.786384 38 H 6.948166 5.177813 7.789834 6.254156 7.489428 39 H 8.782789 6.971160 9.663791 8.044028 9.336558 40 H 11.151005 10.207381 12.381712 11.535202 12.558744 41 H 11.193705 9.449230 12.122565 10.524489 11.819395 42 H 9.270902 8.448464 10.383538 9.653855 10.558173 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812744 8.162297 10.524457 8.998431 10.153262 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279848 3.311401 0.000000 34 H 9.881673 2.593493 1.778245 0.000000 35 H 8.298125 3.058454 4.283802 4.731120 0.000000 36 H 10.024207 2.492585 4.743928 4.530573 1.775881 37 H 9.105280 2.474359 4.898118 4.856640 1.774419 38 H 8.656438 4.034875 2.572679 3.479114 3.481535 39 H 10.486964 4.307003 4.508511 4.617250 3.520162 40 H 13.918172 4.511762 6.141407 4.678061 6.461819 41 H 12.964749 5.797309 6.571436 6.157506 5.546184 42 H 11.838405 4.756444 3.632056 2.540605 6.742308 43 H 6.622805 5.156436 4.671907 5.293434 5.938709 44 H 11.138666 6.907506 4.774802 5.187903 7.120410 45 H 4.583630 6.828214 6.012148 7.076315 6.644644 46 H 4.597356 5.589824 4.283296 5.827590 3.960672 47 H 2.675805 8.947586 7.746696 9.088720 8.163807 48 H 2.675811 8.059965 6.517632 8.175706 6.188116 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815711 0.000000 39 H 3.152556 4.691475 2.393579 0.000000 40 H 4.970539 6.179388 6.022939 4.948347 0.000000 41 H 4.520243 6.286873 4.733697 2.493945 4.298062 42 H 6.245960 7.042929 4.522056 5.254033 4.318843 43 H 6.830356 5.623639 6.644717 8.319401 9.355932 44 H 7.183439 8.308055 3.708365 4.557548 6.825348 45 H 7.949724 6.655168 7.500100 9.294507 11.201769 46 H 5.631545 5.100190 4.219260 5.944304 9.440568 47 H 9.706800 8.492896 8.836094 10.724628 13.291470 48 H 7.932121 7.348967 6.309565 8.009292 11.863969 41 42 43 44 45 41 H 0.000000 42 H 6.041866 0.000000 43 H 10.463812 7.606608 0.000000 44 H 5.539626 4.166564 9.360701 0.000000 45 H 11.637221 9.364682 2.295266 10.334922 0.000000 46 H 8.426099 7.827936 4.765971 7.323291 4.294920 47 H 13.175584 11.237076 4.714670 11.497255 2.454834 48 H 10.460055 10.014807 6.315969 8.904665 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289787557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868618762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1330 231. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000003561 -0.000002322 2 9 0.000000421 -0.000002243 -0.000000337 3 9 -0.000000294 0.000001982 0.000000485 4 8 -0.000000243 0.000001646 0.000000639 5 7 0.000000252 -0.000000779 0.000003197 6 7 0.000000081 -0.000000205 -0.000001612 7 7 0.000000002 0.000000584 0.000003901 8 7 0.000000260 -0.000000808 0.000005776 9 7 -0.000000410 0.000001898 -0.000000500 10 6 -0.000000002 0.000000180 0.000000129 11 6 -0.000000006 -0.000000312 -0.000001764 12 6 0.000000280 -0.000001461 0.000001491 13 6 -0.000000019 0.000000732 0.000000245 14 6 -0.000000254 0.000001146 -0.000003080 15 6 0.000000159 -0.000001309 -0.000001783 16 6 -0.000000010 -0.000000552 0.000000092 17 6 -0.000000467 0.000002368 0.000000464 18 6 0.000000281 -0.000001615 -0.000001836 19 6 -0.000000012 -0.000000166 0.000000000 20 6 -0.000000506 0.000002854 0.000000713 21 6 0.000000197 -0.000001470 0.000004245 22 6 0.000000479 -0.000003191 -0.000002183 23 6 -0.000000248 0.000001598 0.000000317 24 6 0.000000113 -0.000000766 -0.000001509 25 6 0.000000051 0.000000416 0.000005637 26 6 0.000000217 -0.000001774 -0.000002029 27 6 -0.000000159 0.000000873 -0.000000783 28 6 0.000000121 -0.000001154 -0.000001671 29 6 -0.000000417 0.000001653 -0.000000627 30 6 -0.000000223 0.000000613 -0.000000982 31 6 -0.000000018 0.000001393 -0.000000942 32 1 0.000000197 -0.000001410 -0.000002139 33 1 0.000000320 -0.000001485 0.000001590 34 1 0.000000461 -0.000002571 0.000001128 35 1 -0.000000440 0.000002156 -0.000002718 36 1 -0.000000360 0.000001729 -0.000003047 37 1 -0.000000214 0.000000704 -0.000004429 38 1 -0.000000306 0.000001820 0.000001930 39 1 -0.000000583 0.000003371 0.000000791 40 1 0.000000199 -0.000001146 -0.000000180 41 1 -0.000000678 0.000004184 0.000000955 42 1 0.000000639 -0.000002809 0.000003752 43 1 0.000000700 -0.000004376 -0.000002311 44 1 -0.000000164 0.000001600 0.000006562 45 1 0.000000505 -0.000003083 -0.000002644 46 1 -0.000000286 0.000001667 -0.000000465 47 1 0.000000305 -0.000001860 -0.000002139 48 1 -0.000000503 0.000002935 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000076 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 138 139 192 DE= 1.64D-11 DEPred=-5.16D-12 R=-3.17D+00 Trust test=-3.17D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00399 0.00479 0.00557 0.00676 Eigenvalues --- 0.01063 0.01162 0.01234 0.01568 0.01741 Eigenvalues --- 0.01805 0.01891 0.02002 0.02104 0.02126 Eigenvalues --- 0.02152 0.02167 0.02202 0.02204 0.02214 Eigenvalues --- 0.02230 0.02247 0.02260 0.02271 0.02285 Eigenvalues --- 0.02296 0.02328 0.02333 0.02466 0.02486 Eigenvalues --- 0.02571 0.02733 0.03512 0.03990 0.04935 Eigenvalues --- 0.05008 0.05361 0.05548 0.05611 0.05665 Eigenvalues --- 0.05843 0.06106 0.06785 0.07012 0.07219 Eigenvalues --- 0.08057 0.08456 0.08677 0.09366 0.12501 Eigenvalues --- 0.14531 0.15383 0.15767 0.15895 0.15959 Eigenvalues --- 0.15994 0.16000 0.16010 0.16011 0.16018 Eigenvalues --- 0.16049 0.16090 0.16242 0.16565 0.17155 Eigenvalues --- 0.18491 0.19706 0.21923 0.22067 0.22501 Eigenvalues --- 0.22911 0.23171 0.23262 0.23950 0.24294 Eigenvalues --- 0.24569 0.24861 0.24918 0.25030 0.25330 Eigenvalues --- 0.25887 0.26215 0.26651 0.27483 0.27882 Eigenvalues --- 0.29096 0.29842 0.30285 0.31889 0.32396 Eigenvalues --- 0.32805 0.33794 0.34510 0.34562 0.34613 Eigenvalues --- 0.34655 0.34973 0.35105 0.35229 0.35472 Eigenvalues --- 0.35514 0.35550 0.35621 0.35651 0.35722 Eigenvalues --- 0.35785 0.36026 0.36076 0.36334 0.37538 Eigenvalues --- 0.39752 0.40669 0.42212 0.42616 0.43157 Eigenvalues --- 0.43729 0.44079 0.45905 0.46376 0.46737 Eigenvalues --- 0.46943 0.47270 0.47647 0.47774 0.48058 Eigenvalues --- 0.49013 0.50347 0.50538 0.52284 0.52495 Eigenvalues --- 0.53613 0.54954 0.56288 0.61032 0.62700 Eigenvalues --- 0.65964 0.80428 1.31111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.10440150D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06123313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.346719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701336 2.596182 2 9 0 -3.549685 -0.999774 1.766539 3 9 0 -6.991863 -0.956878 -1.398964 4 8 0 -0.814837 0.236489 -1.265660 5 7 0 -2.119184 2.019130 0.700682 6 7 0 1.555772 -1.052682 0.249860 7 7 0 -1.848954 2.725762 -0.421597 8 7 0 -3.658776 3.572137 0.623527 9 7 0 8.633162 0.990304 -1.670463 10 6 0 -1.514148 -0.222362 -0.134596 11 6 0 -0.878716 -1.580850 0.288805 12 6 0 -1.367170 0.817522 1.004013 13 6 0 -2.998763 -0.433016 -0.467692 14 6 0 -0.818943 -2.561847 -0.886579 15 6 0 0.489498 -1.408400 0.897807 16 6 0 -3.943043 -0.806066 0.487347 17 6 0 -3.470916 -0.247508 -1.767022 18 6 0 2.659022 -0.984271 1.074834 19 6 0 -5.286138 -0.988386 0.208174 20 6 0 -4.810075 -0.419819 -2.100274 21 6 0 -3.203775 2.529754 1.300539 22 6 0 2.417580 -1.300393 2.383228 23 6 0 -5.695400 -0.787355 -1.100641 24 6 0 3.954074 -0.573984 0.498439 25 6 0 -2.799298 3.644578 -0.421967 26 6 0 5.152259 -0.726573 1.207351 27 6 0 3.990509 -0.017022 -0.785793 28 6 0 6.357691 -0.323877 0.655591 29 6 0 5.190544 0.387175 -1.349122 30 6 0 6.379754 0.236119 -0.627239 31 6 0 7.625956 0.652932 -1.204307 32 1 0 -1.530208 -1.997639 1.061658 33 1 0 -0.313017 1.081613 1.107491 34 1 0 -1.735173 0.429382 1.952607 35 1 0 -0.160314 -2.178854 -1.666838 36 1 0 -1.815094 -2.714635 -1.308518 37 1 0 -0.436388 -3.527064 -0.546716 38 1 0 -1.012725 1.183293 -1.366118 39 1 0 -2.758111 0.033298 -2.532460 40 1 0 -5.983040 -1.274833 0.985318 41 1 0 -5.163980 -0.273378 -3.113409 42 1 0 -3.613105 2.120637 2.212775 43 1 0 3.102493 -1.307225 3.218093 44 1 0 -2.866946 4.390543 -1.200585 45 1 0 5.152769 -1.174199 2.194899 46 1 0 3.064225 0.097118 -1.336117 47 1 0 7.280696 -0.446812 1.210499 48 1 0 5.210206 0.820071 -2.342809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755345 4.676626 0.000000 4 O 4.599904 4.266376 6.292658 0.000000 5 N 5.073736 3.506588 6.083431 2.957301 0.000000 6 N 2.560114 5.326237 8.705737 3.094923 4.810880 7 N 5.960656 4.643279 6.400515 2.824592 1.353463 8 N 7.159229 4.713888 5.975945 4.773213 2.188179 9 N 9.348039 12.813865 15.748226 9.486664 11.058650 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107318 6.372478 2.392313 3.829916 12 C 3.663063 2.940644 6.368671 2.407090 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855132 14 C 3.920868 4.115344 6.398703 2.823898 5.019499 15 C 1.745048 4.151707 7.838992 3.014554 4.311849 16 C 5.234234 1.352251 3.588344 3.734384 3.369526 17 C 6.251298 3.613608 3.610504 2.745974 3.613086 18 C 2.534346 6.247139 9.962932 4.363011 5.656117 19 C 6.542560 2.333216 2.343797 4.864672 4.395147 20 C 7.400009 4.108183 2.353820 4.133914 4.586362 21 C 5.942856 3.576923 5.813220 4.189447 1.340487 22 C 1.715562 6.006574 10.146950 5.111254 5.867915 23 C 7.497672 3.587469 1.341101 4.989526 4.889830 24 C 3.981616 7.622058 11.115767 5.148924 6.606784 25 C 7.097834 5.188703 6.301231 4.032986 2.089253 26 C 4.705641 8.724171 12.422786 6.530659 7.789062 27 C 4.968937 8.020893 11.039557 4.835897 6.609377 28 C 6.079627 9.992354 13.521556 7.446501 8.794835 29 C 6.287200 9.382035 12.256427 6.007851 7.765120 30 C 6.759446 10.288409 13.446894 7.222862 8.784899 31 C 8.190484 11.681280 14.707481 8.451283 10.023134 32 H 2.775280 2.360271 6.080092 3.304465 4.075737 33 H 3.334547 3.904169 7.419214 2.568638 2.075252 34 H 3.346028 2.317231 6.386512 3.352830 2.059631 35 H 4.387961 4.966502 6.945145 2.534408 5.202440 36 H 4.787582 3.924988 5.467799 3.116325 5.151493 37 H 3.827538 4.629359 7.092703 3.850251 5.928581 38 H 5.212940 4.584265 6.350709 0.972466 2.488882 39 H 6.458436 4.491683 4.493319 2.328601 3.847721 40 H 6.948974 2.570444 2.608374 5.836207 5.085331 41 H 8.352825 5.191097 2.597624 4.752808 5.392000 42 H 5.822915 3.152795 5.825097 4.845599 2.128035 43 H 2.452447 6.815645 11.105674 6.150819 6.683405 44 H 8.043894 6.190757 6.756420 4.633741 3.130106 45 H 4.439303 8.714736 12.667090 7.041153 8.081542 46 H 4.898187 7.387385 10.111368 3.882205 5.891554 47 H 6.780265 10.858734 14.518106 8.493287 9.731317 48 H 7.108248 9.845520 12.366846 6.148330 8.026240 6 7 8 9 10 6 N 0.000000 7 N 5.130268 0.000000 8 N 6.979977 2.254793 0.000000 9 N 7.612547 10.697954 12.767928 0.000000 10 C 3.203380 2.980923 4.424071 10.334280 0.000000 11 C 2.491427 4.471347 5.864644 10.046162 1.558375 12 C 3.551056 2.430197 3.603350 10.353226 1.548997 13 C 4.652166 3.361854 4.203288 11.780245 1.536037 14 C 3.034525 5.407027 6.926097 10.127909 2.553816 15 C 1.297424 4.929552 6.487616 8.869557 2.546986 16 C 5.509463 4.205377 4.389534 12.885807 2.574307 17 C 5.475739 3.644347 4.509956 12.167588 2.548410 18 C 1.379284 6.027064 7.802507 6.864834 4.411188 19 C 6.842339 5.099582 4.859958 14.184195 3.864220 20 C 6.815251 4.634746 4.967926 13.523823 3.842657 21 C 6.049055 2.199935 1.323605 12.300806 3.533921 22 C 2.314160 6.502329 7.984998 7.766155 4.791667 23 C 7.380632 5.253402 5.111336 14.449652 4.328432 24 C 2.458210 6.738689 8.669570 5.389341 5.515960 25 C 6.440670 1.321884 1.355363 11.802756 4.085024 26 C 3.736022 7.974276 9.821105 4.831786 6.818800 27 C 2.841323 6.461798 8.566202 4.832346 5.546844 28 C 4.873828 8.820978 10.747537 3.509325 7.912051 29 C 4.223920 7.475548 9.609672 3.509792 6.841016 30 C 5.069627 8.599549 10.652019 2.595179 7.922537 31 C 6.470769 9.730528 11.798640 1.159993 9.244021 32 H 3.327947 4.961065 5.978726 10.940127 2.140769 33 H 2.963632 2.720375 4.198932 9.368003 2.164681 34 H 3.990762 3.305019 3.917092 10.997438 2.197735 35 H 2.808371 5.334546 7.110478 9.347128 2.829928 36 H 4.068583 5.512322 6.830480 11.091602 2.771297 37 H 3.275027 6.411617 7.883648 10.194417 3.500352 38 H 3.769370 1.992638 4.082505 9.652616 1.934926 39 H 5.246927 3.540010 4.826472 11.463856 2.713403 40 H 7.577858 5.922401 5.387598 15.027221 4.725770 41 H 7.554731 5.218246 5.569409 13.929828 4.711391 42 H 6.374973 3.227742 2.152822 12.896831 3.924973 43 H 3.356717 7.350453 8.732394 7.730777 5.807825 44 H 7.161908 2.101101 2.150388 12.001454 4.923951 45 H 4.091006 8.430888 10.131152 5.633758 7.126031 46 H 2.472407 5.646720 7.817590 5.650010 4.744178 47 H 5.836495 9.802014 11.669128 3.492049 8.899941 48 H 4.856338 7.560056 9.748428 3.492514 7.154006 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526739 2.528213 0.000000 14 C 1.532140 3.910885 3.075549 0.000000 15 C 1.507525 2.900556 3.870908 2.495293 0.000000 16 C 3.166988 3.088383 1.393891 3.838026 4.492072 17 C 3.567034 3.638499 1.394848 3.628265 4.912623 18 C 3.672784 4.411541 5.890145 4.293266 2.217670 19 C 4.447796 4.387822 2.448942 4.861079 5.831807 20 C 4.744605 4.798042 2.438513 4.689400 6.168570 21 C 4.829760 2.528396 3.456397 6.032853 5.414012 22 C 3.915460 4.551058 6.181979 4.770533 2.436318 23 C 5.075494 5.073340 2.792495 5.193695 6.529353 24 C 4.941010 5.523362 7.021055 5.352715 3.585949 25 C 5.612391 3.475148 4.082726 6.531261 6.171756 26 C 6.160047 6.702875 8.326530 6.588477 4.722504 27 C 5.225866 5.710043 7.008863 5.442162 4.126441 28 C 7.353917 7.816499 9.424272 7.674039 5.972482 29 C 6.587249 6.980405 8.277342 6.710038 5.511135 30 C 7.538296 7.938126 9.403711 7.727685 6.302803 31 C 8.919003 9.261753 10.705444 9.041685 7.719909 32 H 1.093370 2.820468 2.635073 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184145 2.624531 34 H 2.746414 1.088995 2.863257 4.224678 3.072330 35 H 2.167545 4.191446 3.541566 1.090542 2.755587 36 H 2.171109 4.245536 2.704412 1.092563 3.447502 37 H 2.163677 4.706012 4.018102 1.092474 2.726289 38 H 3.224472 2.424240 2.713664 3.780686 3.754851 39 H 3.754615 3.880253 2.130405 3.633741 4.938844 40 H 5.160708 5.067994 3.424296 5.641658 6.474508 41 H 5.625659 5.706049 3.422494 5.392143 7.024240 42 H 4.987941 2.864165 3.752795 6.272080 5.569076 43 H 4.950315 5.421678 7.181545 5.813783 3.495956 44 H 6.467525 4.458257 4.880700 7.254560 7.021161 45 H 6.338562 6.920604 8.607335 6.861663 4.845967 46 H 4.582874 5.062850 6.147766 4.727703 3.726422 47 H 8.289244 8.742240 10.415556 8.629905 6.866061 48 H 7.054416 7.379911 8.513134 7.064602 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796699 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512192 4.146623 6.838985 4.231644 4.779718 22 C 6.655543 7.280628 1.367524 8.010960 8.550801 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900534 7.769773 1.475712 9.254053 9.142613 25 C 4.684360 4.172358 7.311629 5.295829 4.835210 26 C 9.124103 9.134307 2.510020 10.489377 10.501551 27 C 8.073706 7.529197 2.484021 9.380176 8.907322 28 C 10.313386 10.123063 3.780481 11.671354 11.503173 29 C 9.392490 8.694732 3.763646 10.680740 10.061205 30 C 10.434970 9.928178 4.269690 11.759693 11.305413 31 C 11.782704 11.147556 5.704853 13.092410 12.514328 32 H 2.751627 3.851070 4.310075 3.981712 4.821292 33 H 4.138236 4.472328 3.619663 5.461282 5.724297 34 H 2.923697 4.160123 4.698708 4.202673 5.157713 35 H 4.564439 3.834087 4.110043 5.586318 4.990225 36 H 3.375787 3.006441 5.356515 4.162744 3.855252 37 H 4.557384 4.631739 4.321665 5.525833 5.585486 38 H 3.997455 2.872389 4.913076 5.045458 4.186743 39 H 3.350796 1.082977 6.587363 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413437 4.633262 7.090483 4.059986 5.146751 43 H 7.572828 8.317697 2.212357 8.917982 9.575033 44 H 5.568828 4.711385 8.037567 6.063824 5.265432 45 H 9.262022 9.535383 2.740326 10.627906 10.875470 46 H 7.296751 6.558393 2.673253 8.561059 7.928163 47 H 11.252748 11.158070 4.654797 12.618371 12.535896 48 H 9.717822 8.765451 4.630818 10.952226 10.099612 21 22 23 24 25 21 C 0.000000 22 C 6.887807 0.000000 23 C 4.793440 8.844263 0.000000 24 C 7.842918 2.537896 9.783400 0.000000 25 C 2.091282 7.716066 5.337605 8.015700 0.000000 26 C 8.968593 3.031572 11.090637 1.400532 9.218943 27 C 7.911800 3.763488 9.721593 1.400280 7.722770 28 C 9.999040 4.411665 12.189182 2.421699 10.037939 29 C 9.059578 4.946479 10.951942 2.422017 8.678011 30 C 10.040972 5.207937 12.127694 2.794162 9.793607 31 C 11.272967 6.619144 13.399391 4.229348 10.874186 32 H 4.832720 4.221106 4.846560 5.693976 5.970456 33 H 3.238960 3.841565 6.110559 4.617360 3.884536 34 H 2.644532 4.519172 5.146471 5.957255 4.136236 35 H 6.343420 4.880602 5.735330 4.918559 6.513547 36 H 6.019903 5.791771 4.337556 6.413328 6.495708 37 H 6.910560 4.657013 5.955673 5.393439 7.551911 38 H 3.704689 5.656261 5.087374 5.588711 3.184523 39 H 4.595954 7.261577 3.369160 7.389760 4.182968 40 H 4.722135 8.516175 2.161388 9.973689 6.026380 41 H 5.584165 9.420607 2.144251 9.811968 5.309045 42 H 1.080325 6.935537 4.875561 8.213534 3.150641 43 H 7.626824 1.079885 9.814512 2.942678 8.520653 44 H 3.135540 8.553169 5.900912 8.605785 1.080410 45 H 9.184279 2.744567 11.344293 2.162199 9.659398 46 H 7.222016 4.025509 8.807313 2.146580 6.913831 47 H 10.899183 5.074820 13.184703 3.404353 11.000487 48 H 9.326954 5.884773 11.093197 3.404988 8.707447 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527796 8.391041 33 H 5.757496 4.828236 6.832127 6.066826 6.965439 34 H 7.023416 6.362511 8.230680 7.672598 8.517336 35 H 6.212369 4.762257 7.163729 5.942822 7.048784 36 H 7.669811 6.423036 8.738871 7.661713 8.736512 37 H 6.492494 5.654642 7.606935 6.901267 7.786388 38 H 6.948192 5.177827 7.789859 6.254170 7.489448 39 H 8.782798 6.971173 9.663803 8.044043 9.336572 40 H 11.150999 10.207380 12.381708 11.535201 12.558742 41 H 11.193710 9.449243 12.122575 10.524505 11.819409 42 H 9.270874 8.448429 10.383508 9.653820 10.558140 43 H 2.929468 4.299337 4.257899 5.300038 5.282890 44 H 9.812782 8.162315 10.524499 8.998454 10.153297 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279823 3.311412 0.000000 34 H 9.881641 2.593498 1.778245 0.000000 35 H 8.298129 3.058454 4.283791 4.731116 0.000000 36 H 10.024211 2.492585 4.743926 4.530582 1.775881 37 H 9.105283 2.474359 4.898115 4.856638 1.774419 38 H 8.656459 4.034875 2.572678 3.479116 3.481533 39 H 10.486981 4.306987 4.508513 4.617262 3.520151 40 H 13.918172 4.511761 6.141411 4.678073 6.461836 41 H 12.964767 5.797289 6.571441 6.157525 5.546176 42 H 11.838374 4.756441 3.632053 2.540603 6.742313 43 H 6.622806 5.156434 4.671927 5.293418 5.938704 44 H 11.138705 6.907495 4.774807 5.187902 7.120409 45 H 4.583630 6.828212 6.012151 7.076293 6.644637 46 H 4.597357 5.589826 4.283249 5.827550 3.960692 47 H 2.675805 8.947584 7.746688 9.088693 8.163803 48 H 2.675812 8.059967 6.517589 8.175667 6.188131 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980070 4.815709 0.000000 39 H 3.152530 4.691455 2.393578 0.000000 40 H 4.970562 6.179404 6.022928 4.948347 0.000000 41 H 4.520221 6.286852 4.733692 2.493944 4.298062 42 H 6.245975 7.042930 4.522064 5.254070 4.318850 43 H 6.830350 5.623625 6.644750 8.319408 9.355921 44 H 7.183425 8.308048 3.708367 4.557557 6.825298 45 H 7.949717 6.655156 7.500129 9.294514 11.201761 46 H 5.631561 5.100210 4.219266 5.944317 9.440568 47 H 9.706796 8.492888 8.836121 10.724640 13.291465 48 H 7.932134 7.348983 6.309574 8.009310 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041917 0.000000 43 H 10.463811 7.606587 0.000000 44 H 5.539623 4.166563 9.360742 0.000000 45 H 11.637221 9.364658 2.295267 10.334965 0.000000 46 H 8.426114 7.827900 4.765971 7.323296 4.294920 47 H 13.175592 11.237049 4.714671 11.497303 2.454834 48 H 10.460076 10.014771 6.315969 8.904680 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833776 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291123328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869954316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2062 123. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000428 -0.000003250 -0.000002296 2 9 0.000000349 -0.000002337 -0.000000441 3 9 -0.000000440 0.000002037 0.000000416 4 8 -0.000000330 0.000001666 0.000000537 5 7 -0.000000050 -0.000000951 0.000003227 6 7 -0.000000113 -0.000000701 -0.000001507 7 7 0.000000045 0.000000585 0.000004466 8 7 0.000000328 -0.000000758 0.000005535 9 7 -0.000000317 0.000001935 -0.000000712 10 6 -0.000000036 0.000000111 0.000000307 11 6 0.000000108 -0.000000501 -0.000001695 12 6 0.000000208 -0.000001054 0.000001451 13 6 -0.000000301 0.000000542 0.000000145 14 6 -0.000000320 0.000001143 -0.000003120 15 6 0.000000293 -0.000001170 -0.000001996 16 6 0.000000394 -0.000000532 -0.000000170 17 6 -0.000000358 0.000002443 0.000000745 18 6 0.000000171 -0.000001382 -0.000001762 19 6 -0.000000023 -0.000000201 0.000000004 20 6 -0.000000400 0.000002928 0.000000615 21 6 0.000000695 -0.000002069 0.000004203 22 6 0.000000609 -0.000003298 -0.000002065 23 6 -0.000000252 0.000001551 0.000000543 24 6 0.000000121 -0.000000869 -0.000001595 25 6 0.000000032 0.000000879 0.000005452 26 6 0.000000407 -0.000001675 -0.000002023 27 6 -0.000000183 0.000000926 -0.000000986 28 6 0.000000119 -0.000000943 -0.000001971 29 6 -0.000000036 0.000001471 -0.000000366 30 6 0.000000024 0.000000621 -0.000001211 31 6 -0.000000612 0.000001303 -0.000000387 32 1 0.000000241 -0.000001381 -0.000002199 33 1 0.000000231 -0.000001449 0.000001677 34 1 0.000000423 -0.000002586 0.000001034 35 1 -0.000000447 0.000002171 -0.000002677 36 1 -0.000000400 0.000001757 -0.000003047 37 1 -0.000000227 0.000000691 -0.000004431 38 1 -0.000000167 0.000001834 0.000001886 39 1 -0.000000559 0.000003385 0.000000825 40 1 0.000000215 -0.000001212 -0.000000170 41 1 -0.000000781 0.000004269 0.000000944 42 1 0.000000417 -0.000002882 0.000003722 43 1 0.000000758 -0.000004336 -0.000002326 44 1 -0.000000115 0.000001683 0.000006561 45 1 0.000000449 -0.000003068 -0.000002558 46 1 -0.000000305 0.000001599 -0.000000441 47 1 0.000000232 -0.000001798 -0.000002146 48 1 -0.000000525 0.000002870 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000581 RMS 0.000000156 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 100 138 139 193 DE= 2.73D-12 DEPred=-2.35D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00303 0.00314 0.00442 0.00607 0.00638 Eigenvalues --- 0.01060 0.01179 0.01315 0.01561 0.01657 Eigenvalues --- 0.01799 0.01889 0.02002 0.02103 0.02126 Eigenvalues --- 0.02152 0.02168 0.02203 0.02203 0.02214 Eigenvalues --- 0.02230 0.02246 0.02260 0.02268 0.02283 Eigenvalues --- 0.02294 0.02321 0.02330 0.02462 0.02497 Eigenvalues --- 0.02578 0.02747 0.03513 0.03980 0.04945 Eigenvalues --- 0.05052 0.05389 0.05548 0.05612 0.05685 Eigenvalues --- 0.05846 0.06244 0.06784 0.07048 0.07198 Eigenvalues --- 0.08346 0.08455 0.08862 0.09369 0.12434 Eigenvalues --- 0.14546 0.15415 0.15766 0.15928 0.15958 Eigenvalues --- 0.15995 0.16000 0.16010 0.16012 0.16018 Eigenvalues --- 0.16052 0.16091 0.16256 0.16546 0.17214 Eigenvalues --- 0.18446 0.19823 0.21940 0.22041 0.22509 Eigenvalues --- 0.22912 0.23096 0.23344 0.23976 0.24242 Eigenvalues --- 0.24591 0.24847 0.24902 0.25030 0.25338 Eigenvalues --- 0.25891 0.26165 0.26657 0.27485 0.27984 Eigenvalues --- 0.29138 0.29965 0.30337 0.31910 0.32364 Eigenvalues --- 0.32820 0.33809 0.34510 0.34568 0.34617 Eigenvalues --- 0.34657 0.34999 0.35106 0.35262 0.35482 Eigenvalues --- 0.35539 0.35577 0.35623 0.35652 0.35723 Eigenvalues --- 0.35792 0.36028 0.36077 0.36342 0.37588 Eigenvalues --- 0.39729 0.40669 0.42227 0.42616 0.43144 Eigenvalues --- 0.43699 0.44091 0.45850 0.46260 0.46746 Eigenvalues --- 0.46979 0.47269 0.47648 0.47773 0.48047 Eigenvalues --- 0.49104 0.50346 0.50439 0.52271 0.52519 Eigenvalues --- 0.53583 0.54964 0.56300 0.60986 0.62685 Eigenvalues --- 0.65895 0.81206 1.31383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.11047380D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31743 0.68257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.913705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701316 2.596191 2 9 0 -3.549689 -0.999807 1.766530 3 9 0 -6.991860 -0.956873 -1.398979 4 8 0 -0.814834 0.236490 -1.265648 5 7 0 -2.119191 2.019126 0.700688 6 7 0 1.555773 -1.052687 0.249862 7 7 0 -1.848943 2.725765 -0.421582 8 7 0 -3.658775 3.572141 0.623524 9 7 0 8.633158 0.990297 -1.670480 10 6 0 -1.514149 -0.222365 -0.134589 11 6 0 -0.878715 -1.580852 0.288812 12 6 0 -1.367182 0.817517 1.004024 13 6 0 -2.998762 -0.433021 -0.467693 14 6 0 -0.818943 -2.561848 -0.886572 15 6 0 0.489499 -1.408398 0.897812 16 6 0 -3.943044 -0.806083 0.487340 17 6 0 -3.470913 -0.247496 -1.767021 18 6 0 2.659024 -0.984267 1.074836 19 6 0 -5.286138 -0.988401 0.208162 20 6 0 -4.810071 -0.419804 -2.100278 21 6 0 -3.203788 2.529751 1.300535 22 6 0 2.417581 -1.300376 2.383233 23 6 0 -5.695397 -0.787353 -1.100652 24 6 0 3.954075 -0.573985 0.498436 25 6 0 -2.799283 3.644585 -0.421958 26 6 0 5.152260 -0.726563 1.207350 27 6 0 3.990509 -0.017036 -0.785801 28 6 0 6.357691 -0.323869 0.655587 29 6 0 5.190544 0.387159 -1.349134 30 6 0 6.379754 0.236115 -0.627248 31 6 0 7.625954 0.652926 -1.204320 32 1 0 -1.530206 -1.997642 1.061666 33 1 0 -0.313030 1.081607 1.107515 34 1 0 -1.735197 0.429374 1.952613 35 1 0 -0.160315 -2.178854 -1.666832 36 1 0 -1.815095 -2.714637 -1.308511 37 1 0 -0.436386 -3.527066 -0.546711 38 1 0 -1.012715 1.183297 -1.366100 39 1 0 -2.758106 0.033319 -2.532454 40 1 0 -5.983042 -1.274859 0.985300 41 1 0 -5.163974 -0.273350 -3.113412 42 1 0 -3.613133 2.120630 2.212762 43 1 0 3.102495 -1.307199 3.218098 44 1 0 -2.866917 4.390556 -1.200572 45 1 0 5.152770 -1.174178 2.194903 46 1 0 3.064226 0.097096 -1.336128 47 1 0 7.280696 -0.446796 1.210497 48 1 0 5.210204 0.820044 -2.342825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599893 4.266376 6.292658 0.000000 5 N 5.073724 3.506608 6.083426 2.957298 0.000000 6 N 2.560114 5.326239 8.705739 3.094919 4.810888 7 N 5.960636 4.643302 6.400525 2.824592 1.353463 8 N 7.159220 4.713922 5.975947 4.773210 2.188179 9 N 9.348039 12.813871 15.748218 9.486656 11.058659 10 C 3.851061 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107308 6.372483 2.392313 3.829917 12 C 3.663052 2.940649 6.368665 2.407092 1.449619 13 C 5.014793 2.369919 4.133587 2.419612 2.855133 14 C 3.920875 4.115325 6.398704 2.823901 5.019499 15 C 1.745048 4.151706 7.838996 3.014548 4.311850 16 C 5.234236 1.352251 3.588345 3.734385 3.369535 17 C 6.251299 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247143 9.962935 4.363003 5.656120 19 C 6.542565 2.333216 2.343797 4.864673 4.395151 20 C 7.400013 4.108183 2.353820 4.133914 4.586352 21 C 5.942851 3.576951 5.813210 4.189444 1.340487 22 C 1.715562 6.006578 10.146956 5.111242 5.867909 23 C 7.497678 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622064 11.115767 5.148917 6.606791 25 C 7.097818 5.188734 6.301245 4.032984 2.089253 26 C 4.705642 8.724177 12.422788 6.530651 7.789064 27 C 4.968937 8.020899 11.039552 4.835892 6.609391 28 C 6.079628 9.992360 13.521555 7.446493 8.794839 29 C 6.287200 9.382041 12.256421 6.007847 7.765134 30 C 6.759446 10.288416 13.446890 7.222855 8.784908 31 C 8.190484 11.681287 14.707475 8.451276 10.023143 32 H 2.775282 2.360259 6.080102 3.304466 4.075737 33 H 3.334523 3.904170 7.419210 2.568644 2.075251 34 H 3.346029 2.317232 6.386498 3.352830 2.059631 35 H 4.387966 4.966486 6.945141 2.534410 5.202440 36 H 4.787588 3.924963 5.467798 3.116330 5.151491 37 H 3.827551 4.629338 7.092707 3.850253 5.928582 38 H 5.212920 4.584272 6.350716 0.972466 2.488878 39 H 6.458436 4.491683 4.493320 2.328601 3.847707 40 H 6.948980 2.570443 2.608375 5.836207 5.085340 41 H 8.352831 5.191097 2.597624 4.752809 5.391986 42 H 5.822919 3.152820 5.825075 4.845595 2.128035 43 H 2.452447 6.815650 11.105680 6.150806 6.683397 44 H 8.043874 6.190790 6.756443 4.633740 3.130106 45 H 4.439304 8.714741 12.667093 7.041143 8.081540 46 H 4.898187 7.387391 10.111363 3.882203 5.891573 47 H 6.780266 10.858740 14.518106 8.493278 9.731318 48 H 7.108247 9.845526 12.366837 6.148327 8.026257 6 7 8 9 10 6 N 0.000000 7 N 5.130266 0.000000 8 N 6.979983 2.254793 0.000000 9 N 7.612547 10.697945 12.767928 0.000000 10 C 3.203382 2.980926 4.424073 10.334280 0.000000 11 C 2.491427 4.471348 5.864648 10.046161 1.558375 12 C 3.551069 2.430197 3.603350 10.353242 1.548997 13 C 4.652167 3.361865 4.203295 11.780241 1.536037 14 C 3.034522 5.407030 6.926100 10.127904 2.553816 15 C 1.297424 4.929546 6.487617 8.869556 2.546985 16 C 5.509464 4.205396 4.389556 12.885807 2.574306 17 C 5.475739 3.644349 4.509947 12.167579 2.548410 18 C 1.379284 6.027053 7.802507 6.864834 4.411187 19 C 6.842340 5.099600 4.859977 14.184193 3.864219 20 C 6.815252 4.634749 4.967917 13.523812 3.842657 21 C 6.049066 2.199935 1.323606 12.300818 3.533922 22 C 2.314160 6.502309 7.984992 7.766155 4.791663 23 C 7.380634 5.253413 5.111340 14.449644 4.328432 24 C 2.458210 6.738679 8.669572 5.389341 5.515961 25 C 6.440669 1.321884 1.355362 11.802744 4.085028 26 C 3.736022 7.974261 9.821102 4.831787 6.818800 27 C 2.841323 6.461797 8.566209 4.832345 5.546846 28 C 4.873829 8.820964 10.747535 3.509326 7.912051 29 C 4.223920 7.475547 9.609679 3.509791 6.841019 30 C 5.069627 8.599541 10.652021 2.595179 7.922539 31 C 6.470769 9.730519 11.798641 1.159993 9.244022 32 H 3.327947 4.961068 5.978733 10.940126 2.140769 33 H 2.963648 2.720371 4.198929 9.368024 2.164683 34 H 3.990783 3.305019 3.917092 10.997464 2.197734 35 H 2.808368 5.334548 7.110478 9.347122 2.829927 36 H 4.068581 5.512328 6.830482 11.091597 2.771296 37 H 3.275023 6.411620 7.883652 10.194413 3.500352 38 H 3.769362 1.992636 4.082501 9.652603 1.934927 39 H 5.246927 3.540003 4.826454 11.463842 2.713404 40 H 7.577860 5.922422 5.387625 15.027221 4.725769 41 H 7.554732 5.218244 5.569391 13.929813 4.711392 42 H 6.374990 3.227743 2.152822 12.896854 3.924973 43 H 3.356717 7.350429 8.732384 7.730777 5.807820 44 H 7.161902 2.101101 2.150388 12.001429 4.923956 45 H 4.091007 8.430868 10.131145 5.633759 7.126029 46 H 2.472406 5.646727 7.817602 5.650009 4.744182 47 H 5.836495 9.801996 11.669122 3.492051 8.899940 48 H 4.856338 7.560060 9.748439 3.492512 7.154010 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838014 4.492072 17 C 3.567041 3.638493 1.394848 3.628273 4.912626 18 C 3.672784 4.411550 5.890145 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861071 5.831810 20 C 4.744612 4.798035 2.438513 4.689407 6.168574 21 C 4.829763 2.528396 3.456398 6.032853 5.414017 22 C 3.915461 4.551057 6.181979 4.770537 2.436318 23 C 5.075498 5.073334 2.792495 5.193695 6.529357 24 C 4.941010 5.523375 7.021055 5.352713 3.585949 25 C 5.612395 3.475148 4.082739 6.531266 6.171752 26 C 6.160047 6.702884 8.326530 6.588478 4.722505 27 C 5.225865 5.710062 7.008863 5.442155 4.126441 28 C 7.353917 7.816510 9.424271 7.674039 5.972483 29 C 6.587248 6.980424 8.277340 6.710032 5.511135 30 C 7.538296 7.938141 9.403710 7.727682 6.302803 31 C 8.919002 9.261769 10.705442 9.041682 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184149 2.624530 34 H 2.746416 1.088995 2.863250 4.224677 3.072342 35 H 2.167545 4.191449 3.541560 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713670 3.780689 3.754841 39 H 3.754624 3.880246 2.130405 3.633755 4.938847 40 H 5.160705 5.067993 3.424296 5.641646 6.474510 41 H 5.625668 5.706041 3.422494 5.392155 7.024245 42 H 4.987945 2.864166 3.752789 6.272079 5.569087 43 H 4.950316 5.421674 7.181544 5.813788 3.495956 44 H 6.467529 4.458257 4.880716 7.254566 7.021155 45 H 6.338563 6.920608 8.607335 6.861667 4.845967 46 H 4.582872 5.062873 6.147766 4.727693 3.726421 47 H 8.289245 8.742249 10.415555 8.629907 6.866062 48 H 7.054414 7.379933 8.513133 7.064594 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796698 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146608 6.838993 4.231650 4.779702 22 C 6.655546 7.280627 1.367524 8.010965 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769770 1.475712 9.254055 9.142610 25 C 4.684385 4.172359 7.311619 5.295853 4.835213 26 C 9.124105 9.134304 2.510020 10.489380 10.501549 27 C 8.073708 7.529192 2.484021 9.380176 8.907316 28 C 10.313388 10.123059 3.780481 11.671356 11.503169 29 C 9.392491 8.694725 3.763646 10.680740 10.061197 30 C 10.434972 9.928172 4.269690 11.759693 11.305406 31 C 11.782705 11.147549 5.704853 13.092409 12.514319 32 H 2.751627 3.851081 4.310075 3.981716 4.821304 33 H 4.138235 4.472326 3.619670 5.461279 5.724294 34 H 2.923691 4.160113 4.698728 4.202663 5.157700 35 H 4.564427 3.834089 4.110043 5.586309 4.990226 36 H 3.375770 3.006451 5.356515 4.162731 3.855261 37 H 4.557374 4.631747 4.321666 5.525825 5.585495 38 H 3.997463 2.872394 4.913061 5.045466 4.186748 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413440 4.633241 7.090501 4.059981 5.146725 43 H 7.572831 8.317696 2.212357 8.917988 9.575034 44 H 5.568856 4.711391 8.037551 6.063855 5.265442 45 H 9.262025 9.535381 2.740327 10.627910 10.875470 46 H 7.296752 6.558388 2.673253 8.561058 7.928156 47 H 11.252750 11.158066 4.654797 12.618373 12.535893 48 H 9.717823 8.765443 4.630818 10.952224 10.099602 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793432 8.844267 0.000000 24 C 7.842929 2.537896 9.783400 0.000000 25 C 2.091282 7.716049 5.337619 8.015691 0.000000 26 C 8.968601 3.031572 11.090637 1.400532 9.218927 27 C 7.911816 3.763488 9.721590 1.400280 7.722767 28 C 9.999049 4.411665 12.189181 2.421699 10.037923 29 C 9.059594 4.946479 10.951937 2.422017 8.678007 30 C 10.040985 5.207937 12.127690 2.794163 9.793596 31 C 11.272980 6.619144 13.399386 4.229348 10.874175 32 H 4.832725 4.221107 4.846569 5.693976 5.970463 33 H 3.238959 3.841554 6.110555 4.617375 3.884533 34 H 2.644533 4.519185 5.146458 5.957279 4.136237 35 H 6.343419 4.880605 5.735326 4.918556 6.513548 36 H 6.019900 5.791774 4.337554 6.413327 6.495714 37 H 6.910562 4.657022 5.955675 5.393437 7.551915 38 H 3.704684 5.656241 5.087380 5.588697 3.184520 39 H 4.595934 7.261574 3.369160 7.389755 4.182957 40 H 4.722148 8.516181 2.161388 9.973692 6.026410 41 H 5.584141 9.420609 2.144251 9.811964 5.309040 42 H 1.080325 6.935550 4.875541 8.213555 3.150641 43 H 7.626823 1.079885 9.814517 2.942678 8.520631 44 H 3.135540 8.553145 5.900934 8.605767 1.080410 45 H 9.184283 2.744568 11.344296 2.162199 9.659379 46 H 7.222035 4.025509 8.807309 2.146580 6.913836 47 H 10.899190 5.074820 13.184703 3.404353 11.000468 48 H 9.326974 5.884773 11.093190 3.404988 8.707448 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073743 7.527796 8.391041 33 H 5.757504 4.828263 6.832139 6.066854 6.965459 34 H 7.023437 6.362539 8.230704 7.672626 8.517362 35 H 6.212369 4.762249 7.163729 5.942815 7.048781 36 H 7.669813 6.423030 8.738871 7.661707 8.736509 37 H 6.492497 5.654633 7.606936 6.901259 7.786384 38 H 6.948174 5.177818 7.789843 6.254162 7.489436 39 H 8.782792 6.971165 9.663795 8.044033 9.336563 40 H 11.151004 10.207382 12.381711 11.535202 12.558744 41 H 11.193707 9.449235 12.122569 10.524494 11.819400 42 H 9.270894 8.448454 10.383530 9.653846 10.558164 43 H 2.929468 4.299337 4.257899 5.300038 5.282890 44 H 9.812757 8.162304 10.524473 8.998441 10.153276 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279844 3.311404 0.000000 34 H 9.881667 2.593494 1.778245 0.000000 35 H 8.298125 3.058454 4.283799 4.731119 0.000000 36 H 10.024207 2.492585 4.743927 4.530575 1.775881 37 H 9.105279 2.474359 4.898117 4.856639 1.774419 38 H 8.656446 4.034875 2.572678 3.479114 3.481535 39 H 10.486970 4.306999 4.508512 4.617253 3.520160 40 H 13.918173 4.511762 6.141408 4.678064 6.461823 41 H 12.964755 5.797303 6.571438 6.157511 5.546182 42 H 11.838398 4.756445 3.632054 2.540604 6.742312 43 H 6.622805 5.156435 4.671912 5.293429 5.938708 44 H 11.138682 6.907503 4.774803 5.187902 7.120410 45 H 4.583630 6.828213 6.012151 7.076311 6.644641 46 H 4.597356 5.589825 4.283283 5.827579 3.960679 47 H 2.675805 8.947585 7.746697 9.088715 8.163805 48 H 2.675812 8.059966 6.517622 8.175696 6.188121 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152549 4.691470 2.393579 0.000000 40 H 4.970544 6.179391 6.022937 4.948347 0.000000 41 H 4.520237 6.286868 4.733696 2.493945 4.298062 42 H 6.245967 7.042931 4.522059 5.254047 4.318851 43 H 6.830355 5.623635 6.644726 8.319403 9.355929 44 H 7.183436 8.308053 3.708366 4.557551 6.825335 45 H 7.949721 6.655163 7.500109 9.294510 11.201767 46 H 5.631551 5.100197 4.219262 5.944309 9.440568 47 H 9.706797 8.492892 8.836103 10.724632 13.291469 48 H 7.932125 7.348971 6.309569 8.009298 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041886 0.000000 43 H 10.463812 7.606600 0.000000 44 H 5.539626 4.166563 9.360712 0.000000 45 H 11.637221 9.364675 2.295267 10.334936 0.000000 46 H 8.426105 7.827926 4.765971 7.323294 4.294920 47 H 13.175587 11.237069 4.714671 11.497273 2.454834 48 H 10.460062 10.014798 6.315969 8.904672 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288740563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867571793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000562 -0.000003478 -0.000002309 2 9 0.000000382 -0.000002257 -0.000000378 3 9 -0.000000327 0.000002010 0.000000470 4 8 -0.000000275 0.000001646 0.000000630 5 7 0.000000202 -0.000000915 0.000003269 6 7 0.000000094 -0.000000403 -0.000001632 7 7 -0.000000006 0.000000629 0.000004049 8 7 0.000000297 -0.000000837 0.000005703 9 7 -0.000000343 0.000001946 -0.000000553 10 6 -0.000000012 0.000000185 0.000000127 11 6 0.000000026 -0.000000387 -0.000001783 12 6 0.000000299 -0.000001356 0.000001508 13 6 -0.000000087 0.000000679 0.000000238 14 6 -0.000000268 0.000001151 -0.000003076 15 6 0.000000138 -0.000001217 -0.000001802 16 6 0.000000068 -0.000000592 0.000000009 17 6 -0.000000432 0.000002397 0.000000550 18 6 0.000000253 -0.000001503 -0.000001758 19 6 0.000000028 -0.000000145 0.000000022 20 6 -0.000000502 0.000002852 0.000000690 21 6 0.000000277 -0.000001565 0.000004219 22 6 0.000000527 -0.000003260 -0.000002190 23 6 -0.000000259 0.000001583 0.000000364 24 6 0.000000105 -0.000000822 -0.000001548 25 6 0.000000048 0.000000586 0.000005564 26 6 0.000000229 -0.000001776 -0.000002047 27 6 -0.000000164 0.000000898 -0.000000806 28 6 0.000000140 -0.000001080 -0.000001773 29 6 -0.000000294 0.000001601 -0.000000553 30 6 -0.000000116 0.000000629 -0.000001061 31 6 -0.000000269 0.000001325 -0.000000772 32 1 0.000000186 -0.000001392 -0.000002151 33 1 0.000000311 -0.000001472 0.000001622 34 1 0.000000445 -0.000002566 0.000001107 35 1 -0.000000431 0.000002172 -0.000002716 36 1 -0.000000372 0.000001744 -0.000003041 37 1 -0.000000216 0.000000702 -0.000004427 38 1 -0.000000279 0.000001799 0.000001917 39 1 -0.000000563 0.000003367 0.000000794 40 1 0.000000200 -0.000001155 -0.000000184 41 1 -0.000000707 0.000004202 0.000000952 42 1 0.000000585 -0.000002847 0.000003731 43 1 0.000000709 -0.000004363 -0.000002327 44 1 -0.000000151 0.000001622 0.000006560 45 1 0.000000484 -0.000003078 -0.000002616 46 1 -0.000000296 0.000001651 -0.000000457 47 1 0.000000282 -0.000001837 -0.000002146 48 1 -0.000000508 0.000002925 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 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 138 139 194 DE= -8.64D-12 DEPred=-5.91D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00412 0.00457 0.00583 0.00658 Eigenvalues --- 0.01066 0.01174 0.01291 0.01566 0.01715 Eigenvalues --- 0.01795 0.01893 0.02002 0.02104 0.02127 Eigenvalues --- 0.02152 0.02168 0.02202 0.02203 0.02214 Eigenvalues --- 0.02230 0.02247 0.02260 0.02271 0.02284 Eigenvalues --- 0.02297 0.02325 0.02329 0.02466 0.02493 Eigenvalues --- 0.02584 0.02750 0.03492 0.03987 0.04945 Eigenvalues --- 0.05040 0.05385 0.05548 0.05611 0.05679 Eigenvalues --- 0.05844 0.06199 0.06787 0.07058 0.07228 Eigenvalues --- 0.08234 0.08455 0.08766 0.09368 0.12469 Eigenvalues --- 0.14537 0.15408 0.15764 0.15907 0.15959 Eigenvalues --- 0.15995 0.16000 0.16010 0.16012 0.16019 Eigenvalues --- 0.16051 0.16089 0.16245 0.16561 0.17178 Eigenvalues --- 0.18441 0.19806 0.21936 0.22055 0.22575 Eigenvalues --- 0.22910 0.23177 0.23348 0.23958 0.24303 Eigenvalues --- 0.24583 0.24863 0.24917 0.25029 0.25329 Eigenvalues --- 0.25901 0.26187 0.26647 0.27487 0.27942 Eigenvalues --- 0.29127 0.29918 0.30343 0.31902 0.32413 Eigenvalues --- 0.32804 0.33795 0.34510 0.34566 0.34617 Eigenvalues --- 0.34657 0.34994 0.35111 0.35250 0.35480 Eigenvalues --- 0.35534 0.35562 0.35623 0.35652 0.35723 Eigenvalues --- 0.35787 0.36027 0.36075 0.36344 0.37602 Eigenvalues --- 0.39775 0.40668 0.42215 0.42616 0.43154 Eigenvalues --- 0.43737 0.44086 0.45899 0.46412 0.46742 Eigenvalues --- 0.46967 0.47292 0.47648 0.47777 0.48076 Eigenvalues --- 0.49071 0.50346 0.50546 0.52330 0.52517 Eigenvalues --- 0.53620 0.54963 0.56298 0.60989 0.62696 Eigenvalues --- 0.65929 0.80739 1.31197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.05871664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05941549D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 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0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 -0.00000 -0.00000 -2.84315 D6 -0.75740 0.00000 0.00000 -0.00000 -0.00000 -0.75740 D7 1.35579 -0.00000 0.00000 -0.00000 -0.00000 1.35579 D8 3.03743 -0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 -0.00000 -0.00000 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3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92113 0.00000 0.00000 0.00000 0.00000 -0.92113 D31 1.25054 -0.00000 0.00000 0.00000 0.00000 1.25055 D32 -2.98699 0.00000 0.00000 0.00000 0.00000 -2.98698 D33 -2.99194 0.00000 0.00000 0.00000 0.00000 -2.99194 D34 -0.82026 -0.00000 0.00000 0.00000 0.00000 -0.82026 D35 1.22539 0.00000 0.00000 0.00000 0.00000 1.22539 D36 1.17489 0.00000 0.00000 0.00000 0.00000 1.17490 D37 -2.93662 0.00000 0.00000 0.00000 0.00000 -2.93661 D38 -0.89096 0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 -0.00000 0.00000 0.00000 0.00000 1.23017 D40 -0.85397 0.00000 0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 -0.00000 0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 0.00000 0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 -0.00000 0.00000 0.00000 0.00000 -0.88801 D46 -2.97216 0.00000 0.00000 0.00000 0.00000 -2.97216 D47 1.20383 -0.00000 0.00000 0.00000 0.00000 1.20383 D48 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06365 0.00000 0.00000 0.00000 0.00000 0.06365 D50 1.14881 0.00000 0.00000 0.00000 0.00000 1.14882 D51 -1.99922 0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00000 1.93000 D64 -1.22226 0.00000 0.00000 0.00000 0.00000 -1.22225 D65 -2.17097 0.00000 0.00000 0.00000 0.00000 -2.17097 D66 0.95996 0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10475 0.00000 0.00000 0.00000 0.00000 -0.10475 D68 3.02618 0.00000 0.00000 0.00000 0.00000 3.02618 D69 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D70 3.13088 -0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 0.00000 0.00000 0.00000 0.00000 -2.92632 D90 0.21689 0.00000 0.00000 0.00000 0.00000 0.21690 D91 0.22993 0.00000 0.00000 0.00000 0.00000 0.22994 D92 -2.91003 0.00000 0.00000 0.00000 0.00000 -2.91003 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.577650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701325 2.596189 2 9 0 -3.549689 -0.999798 1.766533 3 9 0 -6.991862 -0.956869 -1.398974 4 8 0 -0.814833 0.236486 -1.265650 5 7 0 -2.119185 2.019126 0.700685 6 7 0 1.555772 -1.052690 0.249862 7 7 0 -1.848938 2.725763 -0.421587 8 7 0 -3.658769 3.572141 0.623519 9 7 0 8.633153 0.990312 -1.670474 10 6 0 -1.514148 -0.222367 -0.134590 11 6 0 -0.878716 -1.580855 0.288812 12 6 0 -1.367177 0.817517 1.004021 13 6 0 -2.998762 -0.433021 -0.467692 14 6 0 -0.818945 -2.561851 -0.886572 15 6 0 0.489498 -1.408402 0.897811 16 6 0 -3.943044 -0.806078 0.487343 17 6 0 -3.470913 -0.247500 -1.767021 18 6 0 2.659023 -0.984272 1.074835 19 6 0 -5.286139 -0.988394 0.208166 20 6 0 -4.810072 -0.419806 -2.100276 21 6 0 -3.203782 2.529753 1.300531 22 6 0 2.417581 -1.300384 2.383232 23 6 0 -5.695398 -0.787350 -1.100648 24 6 0 3.954073 -0.573986 0.498436 25 6 0 -2.799278 3.644583 -0.421964 26 6 0 5.152259 -0.726568 1.207348 27 6 0 3.990506 -0.017030 -0.785798 28 6 0 6.357689 -0.323870 0.655587 29 6 0 5.190540 0.387169 -1.349129 30 6 0 6.379750 0.236121 -0.627246 31 6 0 7.625950 0.652937 -1.204316 32 1 0 -1.530208 -1.997643 1.061666 33 1 0 -0.313025 1.081605 1.107510 34 1 0 -1.735191 0.429375 1.952611 35 1 0 -0.160317 -2.178859 -1.666832 36 1 0 -1.815096 -2.714639 -1.308510 37 1 0 -0.436389 -3.527069 -0.546710 38 1 0 -1.012715 1.183292 -1.366105 39 1 0 -2.758106 0.033311 -2.532455 40 1 0 -5.983043 -1.274847 0.985306 41 1 0 -5.163975 -0.273356 -3.113411 42 1 0 -3.613126 2.120633 2.212759 43 1 0 3.102495 -1.307209 3.218096 44 1 0 -2.866913 4.390553 -1.200579 45 1 0 5.152770 -1.174189 2.194899 46 1 0 3.064222 0.097105 -1.336123 47 1 0 7.280695 -0.446800 1.210495 48 1 0 5.210199 0.820060 -2.342818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599895 4.266376 6.292658 0.000000 5 N 5.073728 3.506605 6.083427 2.957298 0.000000 6 N 2.560114 5.326238 8.705738 3.094918 4.810884 7 N 5.960641 4.643299 6.400526 2.824592 1.353463 8 N 7.159224 4.713916 5.975944 4.773209 2.188179 9 N 9.348039 12.813867 15.748216 9.486653 11.058645 10 C 3.851063 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107311 6.372482 2.392313 3.829917 12 C 3.663056 2.940648 6.368666 2.407091 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920873 4.115330 6.398705 2.823900 5.019498 15 C 1.745048 4.151706 7.838996 3.014549 4.311849 16 C 5.234236 1.352251 3.588345 3.734385 3.369534 17 C 6.251299 3.613608 3.610504 2.745974 3.613078 18 C 2.534346 6.247142 9.962934 4.363003 5.656117 19 C 6.542566 2.333216 2.343797 4.864672 4.395151 20 C 7.400013 4.108183 2.353820 4.133914 4.586354 21 C 5.942855 3.576945 5.813209 4.189443 1.340487 22 C 1.715562 6.006578 10.146955 5.111244 5.867910 23 C 7.497678 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622062 11.115766 5.148916 6.606785 25 C 7.097822 5.188729 6.301243 4.032983 2.089253 26 C 4.705642 8.724176 12.422787 6.530650 7.789060 27 C 4.968937 8.020896 11.039551 4.835889 6.609379 28 C 6.079628 9.992358 13.521554 7.446491 8.794832 29 C 6.287199 9.382037 12.256420 6.007843 7.765121 30 C 6.759446 10.288413 13.446888 7.222853 8.784897 31 C 8.190484 11.681283 14.707473 8.451273 10.023131 32 H 2.775282 2.360262 6.080100 3.304466 4.075738 33 H 3.334529 3.904170 7.419211 2.568643 2.075251 34 H 3.346031 2.317232 6.386500 3.352830 2.059631 35 H 4.387965 4.966490 6.945143 2.534409 5.202440 36 H 4.787587 3.924969 5.467800 3.116329 5.151492 37 H 3.827547 4.629344 7.092708 3.850252 5.928581 38 H 5.212925 4.584271 6.350714 0.972466 2.488878 39 H 6.458436 4.491683 4.493319 2.328601 3.847710 40 H 6.948980 2.570443 2.608374 5.836207 5.085338 41 H 8.352830 5.191097 2.597624 4.752809 5.391989 42 H 5.822922 3.152813 5.825074 4.845594 2.128035 43 H 2.452447 6.815650 11.105679 6.150808 6.683398 44 H 8.043879 6.190785 6.756440 4.633739 3.130106 45 H 4.439305 8.714741 12.667093 7.041144 8.081540 46 H 4.898186 7.387386 10.111361 3.882198 5.891558 47 H 6.780266 10.858739 14.518105 8.493277 9.731313 48 H 7.108247 9.845521 12.366835 6.148322 8.026241 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.979979 2.254793 0.000000 9 N 7.612547 10.697932 12.767913 0.000000 10 C 3.203381 2.980926 4.424072 10.334276 0.000000 11 C 2.491427 4.471348 5.864647 10.046161 1.558375 12 C 3.551064 2.430197 3.603350 10.353231 1.548997 13 C 4.652167 3.361865 4.203292 11.780239 1.536037 14 C 3.034523 5.407030 6.926098 10.127908 2.553816 15 C 1.297424 4.929546 6.487616 8.869557 2.546985 16 C 5.509464 4.205394 4.389551 12.885804 2.574307 17 C 5.475738 3.644351 4.509947 12.167577 2.548410 18 C 1.379284 6.027051 7.802504 6.864834 4.411186 19 C 6.842340 5.099599 4.859972 14.184191 3.864220 20 C 6.815251 4.634751 4.967917 13.523811 3.842657 21 C 6.049062 2.199935 1.323606 12.300804 3.533920 22 C 2.314160 6.502311 7.984993 7.766154 4.791664 23 C 7.380633 5.253413 5.111337 14.449643 4.328432 24 C 2.458210 6.738674 8.669566 5.389341 5.515959 25 C 6.440666 1.321884 1.355363 11.802730 4.085027 26 C 3.736022 7.974258 9.821099 4.831786 6.818798 27 C 2.841323 6.461786 8.566197 4.832345 5.546842 28 C 4.873828 8.820958 10.747529 3.509326 7.912048 29 C 4.223920 7.475533 9.609665 3.509791 6.841015 30 C 5.069627 8.599531 10.652010 2.595179 7.922535 31 C 6.470769 9.730507 11.798628 1.159993 9.244018 32 H 3.327947 4.961068 5.978732 10.940127 2.140769 33 H 2.963642 2.720371 4.198930 9.368011 2.164682 34 H 3.990778 3.305019 3.917093 10.997452 2.197734 35 H 2.808368 5.334547 7.110476 9.347126 2.829927 36 H 4.068581 5.512328 6.830481 11.091601 2.771296 37 H 3.275025 6.411619 7.883650 10.194419 3.500352 38 H 3.769361 1.992636 4.082500 9.652598 1.934927 39 H 5.246926 3.540007 4.826456 11.463841 2.713404 40 H 7.577859 5.922420 5.387618 15.027219 4.725769 41 H 7.554731 5.218247 5.569392 13.929813 4.711392 42 H 6.374986 3.227743 2.152822 12.896840 3.924971 43 H 3.356717 7.350431 8.732387 7.730776 5.807821 44 H 7.161900 2.101101 2.150388 12.001415 4.923955 45 H 4.091006 8.430869 10.131146 5.633759 7.126029 46 H 2.472407 5.646712 7.817588 5.650010 4.744177 47 H 5.836495 9.801992 11.669118 3.492050 8.899938 48 H 4.856338 7.560043 9.748420 3.492513 7.154004 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088383 1.393891 3.838018 4.492072 17 C 3.567040 3.638494 1.394848 3.628271 4.912625 18 C 3.672784 4.411546 5.890144 4.293266 2.217670 19 C 4.447796 4.387820 2.448942 4.861074 5.831810 20 C 4.744611 4.798036 2.438513 4.689406 6.168573 21 C 4.829762 2.528396 3.456396 6.032852 5.414016 22 C 3.915461 4.551057 6.181979 4.770536 2.436318 23 C 5.075498 5.073335 2.792495 5.193697 6.529356 24 C 4.941010 5.523369 7.021054 5.352714 3.585949 25 C 5.612394 3.475148 4.082737 6.531264 6.171752 26 C 6.160047 6.702879 8.326529 6.588478 4.722505 27 C 5.225865 5.710052 7.008860 5.442159 4.126441 28 C 7.353917 7.816504 9.424269 7.674040 5.972482 29 C 6.587248 6.980413 8.277337 6.710036 5.511135 30 C 7.538295 7.938132 9.403707 7.727685 6.302803 31 C 8.919002 9.261759 10.705439 9.041685 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184148 2.624529 34 H 2.746416 1.088995 2.863251 4.224678 3.072340 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245534 2.704408 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726290 38 H 3.224471 2.424238 2.713669 3.780688 3.754842 39 H 3.754622 3.880248 2.130405 3.633752 4.938846 40 H 5.160707 5.067993 3.424296 5.641650 6.474510 41 H 5.625666 5.706043 3.422494 5.392153 7.024244 42 H 4.987943 2.864166 3.752786 6.272078 5.569084 43 H 4.950316 5.421675 7.181544 5.813786 3.495956 44 H 6.467528 4.458257 4.880714 7.254564 7.021155 45 H 6.338562 6.920607 8.607334 6.861665 4.845967 46 H 4.582872 5.062861 6.147762 4.727698 3.726421 47 H 8.289245 8.742244 10.415553 8.629907 6.866062 48 H 7.054414 7.379920 8.513129 7.064599 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630550 6.796697 0.000000 19 C 1.383865 2.783043 7.992292 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512200 4.146609 6.838990 4.231646 4.779702 22 C 6.655546 7.280627 1.367524 8.010964 8.550803 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900535 7.769769 1.475712 9.254054 9.142609 25 C 4.684381 4.172359 7.311618 5.295849 4.835213 26 C 9.124104 9.134303 2.510020 10.489379 10.501549 27 C 8.073705 7.529190 2.484021 9.380174 8.907315 28 C 10.313387 10.123057 3.780481 11.671354 11.503168 29 C 9.392488 8.694723 3.763646 10.680737 10.061196 30 C 10.434969 9.928170 4.269690 11.759691 11.305405 31 C 11.782702 11.147547 5.704853 13.092406 12.514318 32 H 2.751627 3.851079 4.310075 3.981716 4.821302 33 H 4.138236 4.472326 3.619666 5.461280 5.724295 34 H 2.923692 4.160115 4.698723 4.202665 5.157703 35 H 4.564430 3.834089 4.110043 5.586312 4.990226 36 H 3.375775 3.006450 5.356515 4.162735 3.855260 37 H 4.557377 4.631746 4.321667 5.525828 5.585494 38 H 3.997461 2.872393 4.913062 5.045464 4.186748 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413436 4.633241 7.090497 4.059977 5.146725 43 H 7.572831 8.317696 2.212357 8.917987 9.575034 44 H 5.568852 4.711391 8.037550 6.063851 5.265442 45 H 9.262025 9.535381 2.740326 10.627909 10.875470 46 H 7.296749 6.558385 2.673253 8.561055 7.928154 47 H 11.252749 11.158065 4.654797 12.618372 12.535892 48 H 9.717819 8.765440 4.630817 10.952221 10.099600 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793431 8.844267 0.000000 24 C 7.842923 2.537896 9.783399 0.000000 25 C 2.091282 7.716051 5.337617 8.015686 0.000000 26 C 8.968597 3.031572 11.090637 1.400532 9.218925 27 C 7.911805 3.763488 9.721588 1.400280 7.722756 28 C 9.999043 4.411665 12.189179 2.421699 10.037918 29 C 9.059581 4.946479 10.951935 2.422017 8.677994 30 C 10.040974 5.207937 12.127688 2.794163 9.793586 31 C 11.272967 6.619144 13.399384 4.229348 10.874162 32 H 4.832724 4.221107 4.846568 5.693976 5.970462 33 H 3.238960 3.841556 6.110556 4.617367 3.884534 34 H 2.644533 4.519183 5.146460 5.957272 4.136237 35 H 6.343417 4.880604 5.735328 4.918557 6.513547 36 H 6.019900 5.791773 4.337556 6.413327 6.495713 37 H 6.910561 4.657019 5.955677 5.393439 7.551914 38 H 3.704683 5.656244 5.087379 5.588696 3.184519 39 H 4.595936 7.261574 3.369160 7.389754 4.182960 40 H 4.722143 8.516180 2.161388 9.973691 6.026406 41 H 5.584143 9.420608 2.144251 9.811963 5.309042 42 H 1.080325 6.935549 4.875540 8.213548 3.150641 43 H 7.626825 1.079885 9.814516 2.942678 8.520634 44 H 3.135540 8.553148 5.900932 8.605763 1.080410 45 H 9.184283 2.744568 11.344295 2.162199 9.659380 46 H 7.222021 4.025508 8.807307 2.146580 6.913821 47 H 10.899185 5.074820 13.184702 3.404353 11.000464 48 H 9.326957 5.884772 11.093188 3.404988 8.707430 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757499 4.828250 6.832132 6.066840 6.965448 34 H 7.023432 6.362529 8.230696 7.672615 8.517352 35 H 6.212369 4.762253 7.163729 5.942819 7.048783 36 H 7.669812 6.423033 8.738872 7.661710 8.736511 37 H 6.492497 5.654639 7.606938 6.901266 7.786389 38 H 6.948175 5.177813 7.789841 6.254156 7.489432 39 H 8.782792 6.971163 9.663794 8.044032 9.336561 40 H 11.151003 10.207379 12.381710 11.535199 12.558742 41 H 11.193706 9.449234 12.122568 10.524493 11.819399 42 H 9.270889 8.448442 10.383523 9.653832 10.558153 43 H 2.929468 4.299336 4.257899 5.300037 5.282890 44 H 9.812755 8.162293 10.524468 8.998427 10.153265 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279832 3.311405 0.000000 34 H 9.881656 2.593496 1.778245 0.000000 35 H 8.298128 3.058454 4.283797 4.731119 0.000000 36 H 10.024210 2.492585 4.743927 4.530577 1.775881 37 H 9.105285 2.474359 4.898116 4.856639 1.774419 38 H 8.656441 4.034875 2.572678 3.479115 3.481534 39 H 10.486969 4.306996 4.508512 4.617255 3.520158 40 H 13.918170 4.511763 6.141409 4.678066 6.461827 41 H 12.964754 5.797301 6.571439 6.157513 5.546182 42 H 11.838385 4.756444 3.632054 2.540604 6.742310 43 H 6.622805 5.156435 4.671914 5.293428 5.938706 44 H 11.138669 6.907502 4.774804 5.187903 7.120409 45 H 4.583630 6.828213 6.012150 7.076308 6.644638 46 H 4.597356 5.589825 4.283267 5.827567 3.960685 47 H 2.675805 8.947585 7.746691 9.088709 8.163804 48 H 2.675812 8.059966 6.517605 8.175683 6.188127 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815710 0.000000 39 H 3.152545 4.691467 2.393579 0.000000 40 H 4.970550 6.179396 6.022935 4.948347 0.000000 41 H 4.520234 6.286865 4.733695 2.493945 4.298062 42 H 6.245967 7.042930 4.522058 5.254048 4.318846 43 H 6.830354 5.623632 6.644730 8.319404 9.355928 44 H 7.183434 8.308052 3.708365 4.557553 6.825329 45 H 7.949719 6.655161 7.500111 9.294509 11.201767 46 H 5.631555 5.100205 4.219255 5.944307 9.440565 47 H 9.706797 8.492893 8.836103 10.724631 13.291468 48 H 7.932129 7.348980 6.309561 8.009296 11.863967 41 42 43 44 45 41 H 0.000000 42 H 6.041887 0.000000 43 H 10.463812 7.606600 0.000000 44 H 5.539627 4.166563 9.360716 0.000000 45 H 11.637220 9.364674 2.295268 10.334938 0.000000 46 H 8.426103 7.827912 4.765970 7.323280 4.294920 47 H 13.175586 11.237063 4.714671 11.497270 2.454834 48 H 10.460061 10.014781 6.315968 8.904654 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291322561 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870153685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000525 -0.000003373 -0.000002295 2 9 0.000000392 -0.000002295 -0.000000412 3 9 -0.000000352 0.000001998 0.000000451 4 8 -0.000000294 0.000001660 0.000000567 5 7 0.000000164 -0.000000976 0.000003296 6 7 0.000000063 -0.000000395 -0.000001608 7 7 0.000000015 0.000000725 0.000003965 8 7 0.000000396 -0.000000858 0.000005624 9 7 -0.000000309 0.000001873 -0.000000653 10 6 0.000000043 0.000000174 0.000000156 11 6 0.000000060 -0.000000448 -0.000001755 12 6 0.000000302 -0.000001367 0.000001505 13 6 -0.000000114 0.000000663 0.000000222 14 6 -0.000000288 0.000001145 -0.000003096 15 6 0.000000152 -0.000001311 -0.000001840 16 6 0.000000133 -0.000000568 0.000000060 17 6 -0.000000481 0.000002430 0.000000512 18 6 0.000000256 -0.000001514 -0.000001726 19 6 -0.000000032 -0.000000194 -0.000000044 20 6 -0.000000470 0.000002888 0.000000695 21 6 0.000000230 -0.000001558 0.000004266 22 6 0.000000541 -0.000003224 -0.000002176 23 6 -0.000000225 0.000001573 0.000000421 24 6 0.000000087 -0.000000807 -0.000001544 25 6 -0.000000002 0.000000614 0.000005637 26 6 0.000000266 -0.000001695 -0.000002020 27 6 -0.000000175 0.000000877 -0.000000855 28 6 0.000000140 -0.000001044 -0.000001798 29 6 -0.000000226 0.000001541 -0.000000513 30 6 -0.000000050 0.000000624 -0.000001138 31 6 -0.000000400 0.000001366 -0.000000598 32 1 0.000000200 -0.000001391 -0.000002161 33 1 0.000000301 -0.000001446 0.000001637 34 1 0.000000426 -0.000002579 0.000001093 35 1 -0.000000440 0.000002176 -0.000002700 36 1 -0.000000389 0.000001748 -0.000003043 37 1 -0.000000221 0.000000702 -0.000004426 38 1 -0.000000246 0.000001823 0.000001919 39 1 -0.000000550 0.000003400 0.000000819 40 1 0.000000219 -0.000001195 -0.000000179 41 1 -0.000000726 0.000004236 0.000000959 42 1 0.000000547 -0.000002878 0.000003743 43 1 0.000000710 -0.000004357 -0.000002335 44 1 -0.000000125 0.000001616 0.000006579 45 1 0.000000478 -0.000003051 -0.000002599 46 1 -0.000000289 0.000001624 -0.000000461 47 1 0.000000266 -0.000001821 -0.000002141 48 1 -0.000000510 0.000002873 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000071 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 100 138 139 195 DE= -1.09D-11 DEPred=-1.58D-12 R= 6.92D+00 Trust test= 6.92D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00415 0.00445 0.00571 0.00654 Eigenvalues --- 0.01065 0.01166 0.01295 0.01571 0.01652 Eigenvalues --- 0.01815 0.01893 0.02002 0.02103 0.02127 Eigenvalues --- 0.02151 0.02168 0.02202 0.02203 0.02214 Eigenvalues --- 0.02231 0.02247 0.02260 0.02270 0.02283 Eigenvalues --- 0.02293 0.02323 0.02330 0.02464 0.02510 Eigenvalues --- 0.02599 0.02751 0.03507 0.03985 0.04954 Eigenvalues --- 0.05084 0.05395 0.05547 0.05611 0.05684 Eigenvalues --- 0.05847 0.06206 0.06784 0.07034 0.07229 Eigenvalues --- 0.08233 0.08453 0.08880 0.09373 0.12496 Eigenvalues --- 0.14540 0.15415 0.15797 0.15900 0.15959 Eigenvalues --- 0.15995 0.16000 0.16010 0.16012 0.16020 Eigenvalues --- 0.16051 0.16089 0.16241 0.16555 0.17151 Eigenvalues --- 0.18468 0.19800 0.21932 0.22044 0.22567 Eigenvalues --- 0.22908 0.23147 0.23345 0.23951 0.24271 Eigenvalues --- 0.24550 0.24836 0.24914 0.25033 0.25332 Eigenvalues --- 0.25899 0.26164 0.26635 0.27474 0.27965 Eigenvalues --- 0.29133 0.29935 0.30402 0.31902 0.32412 Eigenvalues --- 0.32805 0.33789 0.34510 0.34567 0.34619 Eigenvalues --- 0.34655 0.35001 0.35110 0.35270 0.35483 Eigenvalues --- 0.35542 0.35586 0.35625 0.35653 0.35723 Eigenvalues --- 0.35787 0.36030 0.36077 0.36351 0.37645 Eigenvalues --- 0.39747 0.40673 0.42243 0.42616 0.43145 Eigenvalues --- 0.43713 0.44098 0.45912 0.46414 0.46760 Eigenvalues --- 0.47016 0.47325 0.47652 0.47767 0.48066 Eigenvalues --- 0.49160 0.50349 0.50532 0.52317 0.52557 Eigenvalues --- 0.53613 0.54954 0.56301 0.60995 0.62767 Eigenvalues --- 0.66228 0.79970 1.31124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.14085291D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06011343D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00001 0.00001 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12250 D5 -2.84315 0.00000 0.00000 0.00001 0.00001 -2.84314 D6 -0.75740 -0.00000 0.00000 0.00001 0.00001 -0.75739 D7 1.35579 -0.00000 0.00000 0.00001 0.00001 1.35580 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00000 -0.00000 -1.02796 D11 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-0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.166337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701289 2.596200 2 9 0 -3.549693 -0.999840 1.766520 3 9 0 -6.991855 -0.956878 -1.398999 4 8 0 -0.814831 0.236499 -1.265635 5 7 0 -2.119205 2.019124 0.700697 6 7 0 1.555776 -1.052686 0.249864 7 7 0 -1.848941 2.725771 -0.421565 8 7 0 -3.658781 3.572145 0.623528 9 7 0 8.633160 0.990269 -1.670504 10 6 0 -1.514150 -0.222363 -0.134582 11 6 0 -0.878713 -1.580850 0.288818 12 6 0 -1.367197 0.817515 1.004036 13 6 0 -2.998761 -0.433024 -0.467694 14 6 0 -0.818940 -2.561844 -0.886567 15 6 0 0.489502 -1.408391 0.897817 16 6 0 -3.943045 -0.806102 0.487331 17 6 0 -3.470909 -0.247485 -1.767022 18 6 0 2.659026 -0.984258 1.074838 19 6 0 -5.286137 -0.988421 0.208146 20 6 0 -4.810065 -0.419793 -2.100285 21 6 0 -3.203806 2.529749 1.300536 22 6 0 2.417583 -1.300353 2.383238 23 6 0 -5.695393 -0.787358 -1.100666 24 6 0 3.954077 -0.573983 0.498434 25 6 0 -2.799278 3.644595 -0.421944 26 6 0 5.152263 -0.726552 1.207351 27 6 0 3.990513 -0.017050 -0.785811 28 6 0 6.357694 -0.323865 0.655583 29 6 0 5.190547 0.387138 -1.349147 30 6 0 6.379757 0.236102 -0.627260 31 6 0 7.625957 0.652907 -1.204336 32 1 0 -1.530202 -1.997641 1.061672 33 1 0 -0.313048 1.081607 1.107542 34 1 0 -1.735223 0.429366 1.952618 35 1 0 -0.160314 -2.178849 -1.666827 36 1 0 -1.815093 -2.714633 -1.308504 37 1 0 -0.436383 -3.527062 -0.546707 38 1 0 -1.012708 1.183307 -1.366081 39 1 0 -2.758100 0.033341 -2.532449 40 1 0 -5.983042 -1.274891 0.985280 41 1 0 -5.163966 -0.273328 -3.113418 42 1 0 -3.613163 2.120622 2.212755 43 1 0 3.102496 -1.307168 3.218103 44 1 0 -2.866900 4.390572 -1.200553 45 1 0 5.152772 -1.174155 2.194909 46 1 0 3.064229 0.097074 -1.336139 47 1 0 7.280699 -0.446785 1.210495 48 1 0 5.210209 0.820010 -2.342844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755359 4.676626 0.000000 4 O 4.599881 4.266376 6.292659 0.000000 5 N 5.073711 3.506625 6.083423 2.957297 0.000000 6 N 2.560114 5.326241 8.705740 3.094917 4.810899 7 N 5.960616 4.643323 6.400535 2.824591 1.353464 8 N 7.159209 4.713955 5.975956 4.773209 2.188178 9 N 9.348040 12.813882 15.748212 9.486655 11.058684 10 C 3.851054 2.891728 5.669524 1.406728 2.467397 11 C 2.834488 3.107299 6.372486 2.392313 3.829918 12 C 3.663040 2.940654 6.368659 2.407093 1.449619 13 C 5.014792 2.369920 4.133587 2.419612 2.855134 14 C 3.920882 4.115305 6.398701 2.823904 5.019498 15 C 1.745048 4.151704 7.839000 3.014543 4.311852 16 C 5.234236 1.352251 3.588345 3.734385 3.369542 17 C 6.251300 3.613608 3.610504 2.745975 3.613068 18 C 2.534346 6.247148 9.962937 4.362997 5.656127 19 C 6.542569 2.333216 2.343797 4.864673 4.395156 20 C 7.400016 4.108183 2.353820 4.133915 4.586343 21 C 5.942844 3.576978 5.813207 4.189443 1.340487 22 C 1.715562 6.006582 10.146961 5.111232 5.867905 23 C 7.497682 3.587469 1.341101 4.989528 4.889823 24 C 3.981617 7.622071 11.115767 5.148913 6.606805 25 C 7.097800 5.188764 6.301261 4.032984 2.089253 26 C 4.705642 8.724184 12.422789 6.530646 7.789074 27 C 4.968937 8.020908 11.039550 4.835892 6.609414 28 C 6.079628 9.992368 13.521555 7.446489 8.794853 29 C 6.287200 9.382051 12.256418 6.007848 7.765160 30 C 6.759447 10.288426 13.446888 7.222854 8.784929 31 C 8.190484 11.681297 14.707471 8.451275 10.023167 32 H 2.775283 2.360246 6.080110 3.304466 4.075736 33 H 3.334498 3.904170 7.419207 2.568651 2.075250 34 H 3.346028 2.317231 6.386485 3.352831 2.059631 35 H 4.387972 4.966470 6.945134 2.534414 5.202442 36 H 4.787595 3.924936 5.467793 3.116335 5.151488 37 H 3.827565 4.629316 7.092704 3.850256 5.928582 38 H 5.212902 4.584279 6.350722 0.972466 2.488875 39 H 6.458435 4.491683 4.493320 2.328601 3.847695 40 H 6.948984 2.570443 2.608375 5.836208 5.085347 41 H 8.352835 5.191097 2.597623 4.752810 5.391974 42 H 5.822921 3.152845 5.825061 4.845594 2.128035 43 H 2.452448 6.815655 11.105686 6.150794 6.683390 44 H 8.043854 6.190821 6.756467 4.633740 3.130106 45 H 4.439305 8.714746 12.667097 7.041136 8.081543 46 H 4.898186 7.387400 10.111360 3.882205 5.891601 47 H 6.780267 10.858748 14.518107 8.493274 9.731330 48 H 7.108247 9.845537 12.366832 6.148330 8.026289 6 7 8 9 10 6 N 0.000000 7 N 5.130268 0.000000 8 N 6.979992 2.254792 0.000000 9 N 7.612546 10.697956 12.767947 0.000000 10 C 3.203386 2.980930 4.424077 10.334285 0.000000 11 C 2.491427 4.471350 5.864653 10.046160 1.558375 12 C 3.551084 2.430197 3.603350 10.353268 1.548997 13 C 4.652169 3.361875 4.203304 11.780242 1.536038 14 C 3.034520 5.407033 6.926103 10.127896 2.553815 15 C 1.297424 4.929542 6.487621 8.869556 2.546985 16 C 5.509466 4.205412 4.389578 12.885811 2.574306 17 C 5.475741 3.644350 4.509945 12.167573 2.548410 18 C 1.379284 6.027048 7.802510 6.864834 4.411188 19 C 6.842342 5.099615 4.859999 14.184195 3.864220 20 C 6.815253 4.634752 4.967915 13.523804 3.842658 21 C 6.049080 2.199935 1.323605 12.300847 3.533924 22 C 2.314160 6.502294 7.984986 7.766156 4.791660 23 C 7.380635 5.253422 5.111350 14.449641 4.328432 24 C 2.458210 6.738679 8.669581 5.389341 5.515964 25 C 6.440673 1.321884 1.355362 11.802753 4.085033 26 C 3.736022 7.974256 9.821106 4.831787 6.818801 27 C 2.841322 6.461809 8.566227 4.832344 5.546852 28 C 4.873829 8.820963 10.747543 3.509327 7.912054 29 C 4.223920 7.475561 9.609700 3.509789 6.841026 30 C 5.069627 8.599549 10.652037 2.595179 7.922544 31 C 6.470769 9.730529 11.798659 1.159993 9.244027 32 H 3.327947 4.961069 5.978740 10.940125 2.140769 33 H 2.963667 2.720370 4.198926 9.368058 2.164685 34 H 3.990805 3.305020 3.917093 10.997500 2.197733 35 H 2.808365 5.334551 7.110480 9.347112 2.829927 36 H 4.068579 5.512332 6.830484 11.091588 2.771294 37 H 3.275020 6.411623 7.883656 10.194401 3.500352 38 H 3.769357 1.992635 4.082498 9.652601 1.934928 39 H 5.246927 3.539997 4.826443 11.463833 2.713404 40 H 7.577861 5.922440 5.387653 15.027225 4.725769 41 H 7.554733 5.218243 5.569382 13.929802 4.711392 42 H 6.375010 3.227743 2.152822 12.896892 3.924974 43 H 3.356716 7.350409 8.732375 7.730779 5.807816 44 H 7.161902 2.101101 2.150388 12.001429 4.923962 45 H 4.091007 8.430857 10.131143 5.633760 7.126029 46 H 2.472406 5.646746 7.817626 5.650008 4.744190 47 H 5.836495 9.801993 11.669128 3.492053 8.899942 48 H 4.856337 7.560082 9.748466 3.492510 7.154018 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528209 0.000000 14 C 1.532140 3.910886 3.075541 0.000000 15 C 1.507525 2.900564 3.870910 2.495295 0.000000 16 C 3.166982 3.088382 1.393891 3.838002 4.492073 17 C 3.567047 3.638488 1.394848 3.628277 4.912629 18 C 3.672784 4.411561 5.890146 4.293266 2.217670 19 C 4.447794 4.387817 2.448942 4.861060 5.831812 20 C 4.744617 4.798028 2.438513 4.689410 6.168577 21 C 4.829767 2.528397 3.456401 6.032854 5.414024 22 C 3.915461 4.551057 6.181979 4.770542 2.436318 23 C 5.075501 5.073329 2.792495 5.193692 6.529360 24 C 4.941010 5.523392 7.021057 5.352711 3.585949 25 C 5.612399 3.475149 4.082752 6.531271 6.171751 26 C 6.160048 6.702897 8.326531 6.588479 4.722505 27 C 5.225864 5.710088 7.008865 5.442147 4.126440 28 C 7.353918 7.816527 9.424273 7.674038 5.972483 29 C 6.587247 6.980452 8.277343 6.710024 5.511134 30 C 7.538295 7.938165 9.403712 7.727677 6.302803 31 C 8.919001 9.261794 10.705444 9.041676 7.719909 32 H 1.093369 2.820460 2.635082 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184153 2.624531 34 H 2.746417 1.088996 2.863243 4.224676 3.072354 35 H 2.167545 4.191452 3.541554 1.090542 2.755588 36 H 2.171109 4.245530 2.704399 1.092564 3.447503 37 H 2.163678 4.706014 4.018096 1.092474 2.726293 38 H 3.224471 2.424237 2.713675 3.780693 3.754833 39 H 3.754631 3.880240 2.130405 3.633766 4.938849 40 H 5.160702 5.067991 3.424296 5.641631 6.474511 41 H 5.625675 5.706034 3.422494 5.392163 7.024249 42 H 4.987950 2.864167 3.752786 6.272078 5.569098 43 H 4.950316 5.421672 7.181544 5.813793 3.495957 44 H 6.467534 4.458258 4.880732 7.254573 7.021151 45 H 6.338564 6.920616 8.607336 6.861671 4.845968 46 H 4.582871 5.062903 6.147768 4.727681 3.726420 47 H 8.289245 8.742264 10.415556 8.629907 6.866062 48 H 7.054413 7.379965 8.513135 7.064582 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796698 0.000000 19 C 1.383865 2.783044 7.992296 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512218 4.146600 6.839004 4.231659 4.779691 22 C 6.655549 7.280627 1.367524 8.010969 8.550804 23 C 2.364912 2.384077 8.635271 1.385967 1.384972 24 C 7.900540 7.769769 1.475712 9.254058 9.142609 25 C 4.684409 4.172363 7.311615 5.295878 4.835219 26 C 9.124109 9.134303 2.510020 10.489384 10.501548 27 C 8.073712 7.529189 2.484021 9.380179 8.907312 28 C 10.313393 10.123057 3.780481 11.671360 11.503166 29 C 9.392496 8.694722 3.763646 10.680742 10.061192 30 C 10.434977 9.928169 4.269690 11.759696 11.305402 31 C 11.782709 11.147545 5.704853 13.092412 12.514314 32 H 2.751625 3.851091 4.310075 3.981718 4.821314 33 H 4.138234 4.472326 3.619681 5.461277 5.724292 34 H 2.923683 4.160103 4.698750 4.202653 5.157688 35 H 4.564415 3.834089 4.110043 5.586297 4.990225 36 H 3.375751 3.006457 5.356515 4.162714 3.855264 37 H 4.557361 4.631753 4.321668 5.525814 5.585500 38 H 3.997469 2.872399 4.913049 5.045473 4.186754 39 H 3.350796 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413447 4.633227 7.090521 4.059981 5.146707 43 H 7.572835 8.317695 2.212357 8.917994 9.575035 44 H 5.568883 4.711400 8.037541 6.063885 5.265455 45 H 9.262028 9.535381 2.740327 10.627914 10.875471 46 H 7.296757 6.558385 2.673252 8.561060 7.928151 47 H 11.252755 11.158064 4.654798 12.618377 12.535891 48 H 9.717828 8.765439 4.630817 10.952226 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793430 8.844271 0.000000 24 C 7.842947 2.537896 9.783401 0.000000 25 C 2.091283 7.716035 5.337635 8.015691 0.000000 26 C 8.968615 3.031573 11.090639 1.400532 9.218922 27 C 7.911843 3.763488 9.721588 1.400280 7.722778 28 C 9.999067 4.411666 12.189181 2.421699 10.037921 29 C 9.059623 4.946479 10.951935 2.422017 8.678021 30 C 10.041010 5.207938 12.127689 2.794163 9.793603 31 C 11.273007 6.619144 13.399384 4.229348 10.874183 32 H 4.832728 4.221108 4.846577 5.693976 5.970469 33 H 3.238957 3.841546 6.110553 4.617396 3.884530 34 H 2.644533 4.519199 5.146446 5.957307 4.136237 35 H 6.343420 4.880608 5.735319 4.918553 6.513552 36 H 6.019897 5.791778 4.337548 6.413324 6.495721 37 H 6.910564 4.657031 5.955673 5.393435 7.551920 38 H 3.704682 5.656223 5.087387 5.588688 3.184520 39 H 4.595920 7.261571 3.369161 7.389750 4.182951 40 H 4.722163 8.516186 2.161388 9.973697 6.026439 41 H 5.584126 9.420610 2.144251 9.811961 5.309040 42 H 1.080325 6.935562 4.875529 8.213581 3.150642 43 H 7.626824 1.079885 9.814521 2.942678 8.520612 44 H 3.135541 8.553125 5.900958 8.605760 1.080410 45 H 9.184291 2.744568 11.344299 2.162199 9.659367 46 H 7.222065 4.025509 8.807307 2.146579 6.913853 47 H 10.899206 5.074820 13.184704 3.404353 11.000463 48 H 9.327007 5.884773 11.093187 3.404988 8.707469 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435185 32 H 6.803839 6.149327 8.073744 7.527795 8.391040 33 H 5.757518 4.828299 6.832160 6.066891 6.965490 34 H 7.023463 6.362573 8.230733 7.672662 8.517396 35 H 6.212369 4.762240 7.163726 5.942804 7.048774 36 H 7.669813 6.423022 8.738870 7.661699 8.736504 37 H 6.492499 5.654623 7.606934 6.901247 7.786377 38 H 6.948163 5.177817 7.789834 6.254162 7.489432 39 H 8.782788 6.971159 9.663790 8.044027 9.336556 40 H 11.151009 10.207385 12.381716 11.535206 12.558749 41 H 11.193705 9.449229 12.122565 10.524487 11.819393 42 H 9.270918 8.448487 10.383558 9.653882 10.558198 43 H 2.929468 4.299337 4.257899 5.300038 5.282891 44 H 9.812743 8.162308 10.524462 8.998446 10.153273 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279877 3.311395 0.000000 34 H 9.881702 2.593488 1.778245 0.000000 35 H 8.298117 3.058454 4.283810 4.731121 0.000000 36 H 10.024200 2.492584 4.743929 4.530566 1.775881 37 H 9.105270 2.474359 4.898120 4.856638 1.774419 38 H 8.656444 4.034876 2.572680 3.479113 3.481540 39 H 10.486962 4.307009 4.508512 4.617244 3.520167 40 H 13.918177 4.511760 6.141406 4.678055 6.461808 41 H 12.964746 5.797316 6.571436 6.157498 5.546185 42 H 11.838434 4.756449 3.632053 2.540605 6.742312 43 H 6.622806 5.156437 4.671900 5.293442 5.938712 44 H 11.138681 6.907510 4.774800 5.187903 7.120415 45 H 4.583630 6.828214 6.012156 7.076331 6.644645 46 H 4.597356 5.589824 4.283326 5.827614 3.960664 47 H 2.675805 8.947585 7.746713 9.088742 8.163804 48 H 2.675811 8.059965 6.517665 8.175734 6.188107 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980085 4.815714 0.000000 39 H 3.152565 4.691483 2.393581 0.000000 40 H 4.970523 6.179375 6.022944 4.948347 0.000000 41 H 4.520247 6.286878 4.733701 2.493946 4.298062 42 H 6.245960 7.042932 4.522057 5.254030 4.318857 43 H 6.830359 5.623645 6.644706 8.319399 9.355936 44 H 7.183446 8.308060 3.708366 4.557548 6.825370 45 H 7.949725 6.655170 7.500095 9.294507 11.201772 46 H 5.631540 5.100182 4.219267 5.944303 9.440571 47 H 9.706797 8.492892 8.836093 10.724627 13.291474 48 H 7.932113 7.348956 6.309575 8.009291 11.863974 41 42 43 44 45 41 H 0.000000 42 H 6.041863 0.000000 43 H 10.463813 7.606612 0.000000 44 H 5.539633 4.166564 9.360687 0.000000 45 H 11.637221 9.364694 2.295267 10.334916 0.000000 46 H 8.426098 7.827960 4.765971 7.323306 4.294920 47 H 13.175583 11.237096 4.714672 11.497258 2.454834 48 H 10.460052 10.014837 6.315970 8.904686 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9282566110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8861397685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000662 -0.000003668 -0.000002348 2 9 0.000000354 -0.000002227 -0.000000322 3 9 -0.000000313 0.000002000 0.000000495 4 8 -0.000000203 0.000001630 0.000000821 5 7 0.000000452 -0.000000792 0.000003106 6 7 0.000000046 -0.000000533 -0.000001778 7 7 0.000000011 0.000000305 0.000004510 8 7 -0.000000192 -0.000000496 0.000005806 9 7 -0.000000415 0.000002020 -0.000000378 10 6 -0.000000208 0.000000196 0.000000207 11 6 -0.000000028 -0.000000258 -0.000001853 12 6 0.000000208 -0.000001298 0.000001489 13 6 -0.000000058 0.000000705 0.000000188 14 6 -0.000000200 0.000001174 -0.000003013 15 6 0.000000165 -0.000000976 -0.000001710 16 6 -0.000000064 -0.000000622 -0.000000162 17 6 -0.000000228 0.000002385 0.000000786 18 6 0.000000131 -0.000001589 -0.000001938 19 6 0.000000199 -0.000000155 0.000000169 20 6 -0.000000627 0.000002849 0.000000676 21 6 0.000000598 -0.000001713 0.000003841 22 6 0.000000418 -0.000003190 -0.000002076 23 6 -0.000000275 0.000001596 0.000000256 24 6 0.000000133 -0.000000766 -0.000001532 25 6 0.000000088 0.000000411 0.000005572 26 6 0.000000292 -0.000001876 -0.000002009 27 6 -0.000000142 0.000000910 -0.000000798 28 6 0.000000146 -0.000001084 -0.000001747 29 6 -0.000000371 0.000001666 -0.000000685 30 6 -0.000000227 0.000000652 -0.000000816 31 6 -0.000000061 0.000001200 -0.000001144 32 1 0.000000203 -0.000001394 -0.000002157 33 1 0.000000269 -0.000001563 0.000001558 34 1 0.000000566 -0.000002494 0.000001069 35 1 -0.000000419 0.000002150 -0.000002772 36 1 -0.000000301 0.000001715 -0.000003040 37 1 -0.000000195 0.000000703 -0.000004453 38 1 -0.000000340 0.000001748 0.000001891 39 1 -0.000000656 0.000003391 0.000000749 40 1 0.000000159 -0.000001141 -0.000000217 41 1 -0.000000674 0.000004196 0.000000918 42 1 0.000000643 -0.000002789 0.000003747 43 1 0.000000709 -0.000004349 -0.000002257 44 1 -0.000000192 0.000001672 0.000006552 45 1 0.000000484 -0.000003056 -0.000002601 46 1 -0.000000304 0.000001649 -0.000000490 47 1 0.000000272 -0.000001823 -0.000002116 48 1 -0.000000513 0.000002928 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000077 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 100 138 139 196 DE= -1.46D-11 DEPred=-2.17D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00415 0.00452 0.00551 0.00655 Eigenvalues --- 0.01065 0.01161 0.01271 0.01577 0.01674 Eigenvalues --- 0.01807 0.01892 0.02003 0.02103 0.02126 Eigenvalues --- 0.02151 0.02167 0.02202 0.02203 0.02214 Eigenvalues --- 0.02230 0.02247 0.02260 0.02270 0.02284 Eigenvalues --- 0.02295 0.02325 0.02331 0.02465 0.02510 Eigenvalues --- 0.02595 0.02745 0.03556 0.03986 0.04958 Eigenvalues --- 0.05077 0.05381 0.05547 0.05611 0.05677 Eigenvalues --- 0.05844 0.06169 0.06789 0.07063 0.07235 Eigenvalues --- 0.08139 0.08453 0.08791 0.09372 0.12487 Eigenvalues --- 0.14544 0.15413 0.15802 0.15906 0.15960 Eigenvalues --- 0.15995 0.16000 0.16010 0.16012 0.16020 Eigenvalues --- 0.16050 0.16092 0.16247 0.16558 0.17161 Eigenvalues --- 0.18522 0.19748 0.21924 0.22082 0.22544 Eigenvalues --- 0.22918 0.23178 0.23307 0.23944 0.24279 Eigenvalues --- 0.24554 0.24837 0.24913 0.25030 0.25333 Eigenvalues --- 0.25895 0.26212 0.26648 0.27486 0.27952 Eigenvalues --- 0.29134 0.29897 0.30394 0.31896 0.32420 Eigenvalues --- 0.32817 0.33791 0.34510 0.34565 0.34620 Eigenvalues --- 0.34654 0.35001 0.35114 0.35258 0.35483 Eigenvalues --- 0.35540 0.35577 0.35628 0.35651 0.35723 Eigenvalues --- 0.35787 0.36036 0.36078 0.36350 0.37653 Eigenvalues --- 0.39750 0.40699 0.42240 0.42617 0.43153 Eigenvalues --- 0.43736 0.44092 0.45900 0.46403 0.46755 Eigenvalues --- 0.46998 0.47326 0.47652 0.47765 0.48066 Eigenvalues --- 0.49176 0.50352 0.50597 0.52319 0.52555 Eigenvalues --- 0.53623 0.54965 0.56303 0.60999 0.62990 Eigenvalues --- 0.66312 0.79526 1.31047 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.25866351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05746477D-03 Skip linear search -- no minimum in search direction. 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 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -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 0.000066 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.392120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701314 2.596192 2 9 0 -3.549691 -0.999808 1.766530 3 9 0 -6.991859 -0.956872 -1.398982 4 8 0 -0.814833 0.236490 -1.265645 5 7 0 -2.119190 2.019126 0.700689 6 7 0 1.555773 -1.052689 0.249862 7 7 0 -1.848939 2.725766 -0.421579 8 7 0 -3.658776 3.572139 0.623520 9 7 0 8.633156 0.990300 -1.670481 10 6 0 -1.514149 -0.222365 -0.134586 11 6 0 -0.878715 -1.580852 0.288814 12 6 0 -1.367182 0.817517 1.004026 13 6 0 -2.998762 -0.433021 -0.467692 14 6 0 -0.818942 -2.561848 -0.886570 15 6 0 0.489499 -1.408398 0.897813 16 6 0 -3.943045 -0.806084 0.487340 17 6 0 -3.470912 -0.247495 -1.767021 18 6 0 2.659024 -0.984268 1.074836 19 6 0 -5.286139 -0.988401 0.208160 20 6 0 -4.810069 -0.419802 -2.100279 21 6 0 -3.203790 2.529750 1.300532 22 6 0 2.417582 -1.300375 2.383233 23 6 0 -5.695397 -0.787352 -1.100654 24 6 0 3.954074 -0.573986 0.498435 25 6 0 -2.799281 3.644585 -0.421959 26 6 0 5.152260 -0.726564 1.207349 27 6 0 3.990509 -0.017037 -0.785802 28 6 0 6.357691 -0.323870 0.655585 29 6 0 5.190542 0.387159 -1.349135 30 6 0 6.379753 0.236115 -0.627250 31 6 0 7.625952 0.652927 -1.204322 32 1 0 -1.530206 -1.997643 1.061668 33 1 0 -0.313031 1.081606 1.107518 34 1 0 -1.735198 0.429374 1.952615 35 1 0 -0.160315 -2.178854 -1.666831 36 1 0 -1.815094 -2.714638 -1.308509 37 1 0 -0.436385 -3.527066 -0.546709 38 1 0 -1.012714 1.183297 -1.366098 39 1 0 -2.758104 0.033321 -2.532453 40 1 0 -5.983043 -1.274859 0.985298 41 1 0 -5.163971 -0.273348 -3.113413 42 1 0 -3.613137 2.120628 2.212758 43 1 0 3.102495 -1.307196 3.218098 44 1 0 -2.866913 4.390556 -1.200572 45 1 0 5.152771 -1.174180 2.194902 46 1 0 3.064224 0.097096 -1.336128 47 1 0 7.280696 -0.446796 1.210495 48 1 0 5.210202 0.820045 -2.342826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599891 4.266376 6.292658 0.000000 5 N 5.073723 3.506610 6.083427 2.957298 0.000000 6 N 2.560114 5.326241 8.705739 3.094918 4.810889 7 N 5.960633 4.643305 6.400528 2.824591 1.353463 8 N 7.159220 4.713923 5.975943 4.773208 2.188179 9 N 9.348039 12.813873 15.748216 9.486655 11.058657 10 C 3.851061 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107309 6.372483 2.392312 3.829917 12 C 3.663051 2.940651 6.368665 2.407091 1.449619 13 C 5.014794 2.369919 4.133588 2.419612 2.855134 14 C 3.920875 4.115325 6.398705 2.823900 5.019499 15 C 1.745048 4.151707 7.838997 3.014547 4.311849 16 C 5.234237 1.352251 3.588345 3.734385 3.369537 17 C 6.251299 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247145 9.962935 4.363001 5.656120 19 C 6.542567 2.333216 2.343797 4.864672 4.395153 20 C 7.400014 4.108183 2.353820 4.133914 4.586352 21 C 5.942851 3.576951 5.813207 4.189442 1.340487 22 C 1.715562 6.006580 10.146957 5.111240 5.867908 23 C 7.497679 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622066 11.115766 5.148915 6.606791 25 C 7.097816 5.188736 6.301245 4.032983 2.089253 26 C 4.705641 8.724179 12.422787 6.530649 7.789064 27 C 4.968937 8.020901 11.039551 4.835890 6.609390 28 C 6.079628 9.992362 13.521554 7.446491 8.794838 29 C 6.287199 9.382043 12.256419 6.007845 7.765133 30 C 6.759446 10.288418 13.446888 7.222853 8.784907 31 C 8.190483 11.681288 14.707473 8.451274 10.023142 32 H 2.775282 2.360259 6.080103 3.304465 4.075738 33 H 3.334520 3.904171 7.419211 2.568644 2.075251 34 H 3.346029 2.317234 6.386499 3.352830 2.059631 35 H 4.387967 4.966486 6.945141 2.534409 5.202440 36 H 4.787589 3.924963 5.467799 3.116330 5.151492 37 H 3.827552 4.629339 7.092708 3.850252 5.928582 38 H 5.212919 4.584273 6.350715 0.972466 2.488877 39 H 6.458436 4.491683 4.493319 2.328601 3.847706 40 H 6.948983 2.570443 2.608374 5.836208 5.085342 41 H 8.352831 5.191097 2.597624 4.752809 5.391986 42 H 5.822921 3.152819 5.825069 4.845593 2.128035 43 H 2.452447 6.815653 11.105681 6.150803 6.683395 44 H 8.043872 6.190792 6.756444 4.633738 3.130106 45 H 4.439304 8.714743 12.667094 7.041141 8.081540 46 H 4.898187 7.387392 10.111361 3.882201 5.891571 47 H 6.780266 10.858743 14.518106 8.493276 9.731318 48 H 7.108247 9.845527 12.366834 6.148325 8.026256 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979984 2.254793 0.000000 9 N 7.612547 10.697940 12.767926 0.000000 10 C 3.203383 2.980927 4.424072 10.334280 0.000000 11 C 2.491426 4.471349 5.864647 10.046161 1.558375 12 C 3.551070 2.430197 3.603350 10.353242 1.548997 13 C 4.652167 3.361868 4.203293 11.780241 1.536037 14 C 3.034520 5.407030 6.926098 10.127904 2.553816 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509465 4.205399 4.389555 12.885807 2.574307 17 C 5.475738 3.644350 4.509943 12.167577 2.548410 18 C 1.379284 6.027051 7.802508 6.864834 4.411187 19 C 6.842341 5.099603 4.859975 14.184193 3.864219 20 C 6.815251 4.634752 4.967912 13.523810 3.842657 21 C 6.049068 2.199934 1.323606 12.300818 3.533920 22 C 2.314160 6.502306 7.984992 7.766154 4.791663 23 C 7.380634 5.253416 5.111337 14.449643 4.328432 24 C 2.458210 6.738676 8.669573 5.389340 5.515961 25 C 6.440669 1.321884 1.355363 11.802739 4.085027 26 C 3.736022 7.974258 9.821103 4.831786 6.818799 27 C 2.841323 6.461793 8.566208 4.832345 5.546846 28 C 4.873829 8.820960 10.747535 3.509326 7.912050 29 C 4.223921 7.475543 9.609677 3.509791 6.841019 30 C 5.069627 8.599537 10.652021 2.595179 7.922538 31 C 6.470769 9.730515 11.798640 1.159993 9.244021 32 H 3.327947 4.961069 5.978733 10.940126 2.140769 33 H 2.963650 2.720371 4.198931 9.368024 2.164683 34 H 3.990785 3.305019 3.917093 10.997465 2.197734 35 H 2.808365 5.334548 7.110475 9.347122 2.829927 36 H 4.068579 5.512330 6.830480 11.091597 2.771296 37 H 3.275020 6.411620 7.883650 10.194412 3.500352 38 H 3.769361 1.992636 4.082498 9.652601 1.934927 39 H 5.246925 3.540004 4.826449 11.463840 2.713404 40 H 7.577861 5.922425 5.387624 15.027222 4.725770 41 H 7.554731 5.218246 5.569386 13.929810 4.711391 42 H 6.374993 3.227742 2.152822 12.896856 3.924970 43 H 3.356717 7.350425 8.732384 7.730776 5.807819 44 H 7.161901 2.101101 2.150388 12.001423 4.923955 45 H 4.091006 8.430866 10.131147 5.633759 7.126029 46 H 2.472407 5.646723 7.817601 5.650010 4.744182 47 H 5.836495 9.801993 11.669123 3.492050 8.899939 48 H 4.856338 7.560056 9.748436 3.492513 7.154009 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166985 3.088384 1.393891 3.838014 4.492073 17 C 3.567041 3.638493 1.394848 3.628273 4.912626 18 C 3.672783 4.411550 5.890145 4.293264 2.217670 19 C 4.447796 4.387820 2.448942 4.861071 5.831811 20 C 4.744612 4.798035 2.438513 4.689407 6.168574 21 C 4.829762 2.528396 3.456395 6.032851 5.414017 22 C 3.915461 4.551057 6.181979 4.770537 2.436318 23 C 5.075499 5.073334 2.792495 5.193696 6.529357 24 C 4.941010 5.523375 7.021055 5.352712 3.585949 25 C 5.612394 3.475148 4.082738 6.531265 6.171751 26 C 6.160047 6.702884 8.326530 6.588477 4.722505 27 C 5.225864 5.710063 7.008862 5.442154 4.126441 28 C 7.353917 7.816511 9.424271 7.674038 5.972483 29 C 6.587248 6.980425 8.277339 6.710031 5.511135 30 C 7.538295 7.938142 9.403709 7.727681 6.302803 31 C 8.919002 9.261769 10.705441 9.041681 7.719909 32 H 1.093370 2.820465 2.635079 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184148 2.624529 34 H 2.746417 1.088995 2.863251 4.224678 3.072343 35 H 2.167545 4.191449 3.541560 1.090542 2.755587 36 H 2.171109 4.245534 2.704407 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726290 38 H 3.224471 2.424238 2.713670 3.780689 3.754840 39 H 3.754624 3.880246 2.130405 3.633755 4.938846 40 H 5.160706 5.067994 3.424296 5.641646 6.474511 41 H 5.625668 5.706041 3.422494 5.392155 7.024244 42 H 4.987944 2.864166 3.752784 6.272076 5.569087 43 H 4.950316 5.421673 7.181544 5.813787 3.495956 44 H 6.467528 4.458257 4.880716 7.254565 7.021153 45 H 6.338562 6.920609 8.607335 6.861665 4.845967 46 H 4.582872 5.062874 6.147765 4.727692 3.726421 47 H 8.289245 8.742249 10.415554 8.629906 6.866062 48 H 7.054414 7.379933 8.513131 7.064593 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512203 4.146604 6.838995 4.231648 4.779697 22 C 6.655547 7.280626 1.367524 8.010966 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769769 1.475712 9.254055 9.142609 25 C 4.684386 4.172358 7.311618 5.295854 4.835212 26 C 9.124106 9.134302 2.510020 10.489381 10.501548 27 C 8.073708 7.529189 2.484021 9.380176 8.907314 28 C 10.313389 10.123057 3.780481 11.671356 11.503167 29 C 9.392491 8.694722 3.763646 10.680739 10.061194 30 C 10.434972 9.928169 4.269690 11.759693 11.305404 31 C 11.782705 11.147546 5.704853 13.092409 12.514317 32 H 2.751628 3.851082 4.310075 3.981717 4.821305 33 H 4.138236 4.472326 3.619670 5.461280 5.724294 34 H 2.923692 4.160113 4.698730 4.202664 5.157701 35 H 4.564427 3.834088 4.110041 5.586308 4.990226 36 H 3.375770 3.006452 5.356514 4.162731 3.855262 37 H 4.557374 4.631748 4.321664 5.525826 5.585497 38 H 3.997463 2.872393 4.913059 5.045466 4.186748 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413437 4.633236 7.090504 4.059976 5.146719 43 H 7.572832 8.317695 2.212357 8.917990 9.575034 44 H 5.568858 4.711390 8.037549 6.063857 5.265442 45 H 9.262026 9.535380 2.740327 10.627911 10.875470 46 H 7.296752 6.558385 2.673253 8.561057 7.928153 47 H 11.252751 11.158064 4.654797 12.618374 12.535891 48 H 9.717823 8.765440 4.630818 10.952223 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793429 8.844268 0.000000 24 C 7.842931 2.537896 9.783399 0.000000 25 C 2.091282 7.716047 5.337619 8.015689 0.000000 26 C 8.968603 3.031572 11.090637 1.400532 9.218926 27 C 7.911817 3.763488 9.721588 1.400280 7.722764 28 C 9.999051 4.411665 12.189180 2.421699 10.037921 29 C 9.059594 4.946479 10.951935 2.422017 8.678004 30 C 10.040986 5.207937 12.127688 2.794162 9.793593 31 C 11.272980 6.619144 13.399384 4.229348 10.874171 32 H 4.832724 4.221107 4.846571 5.693976 5.970463 33 H 3.238960 3.841553 6.110556 4.617375 3.884533 34 H 2.644533 4.519186 5.146459 5.957281 4.136237 35 H 6.343416 4.880604 5.735326 4.918554 6.513546 36 H 6.019898 5.791774 4.337555 6.413325 6.495714 37 H 6.910560 4.657021 5.955677 5.393435 7.551914 38 H 3.704682 5.656239 5.087380 5.588695 3.184518 39 H 4.595930 7.261573 3.369160 7.389752 4.182955 40 H 4.722147 8.516183 2.161388 9.973694 6.026412 41 H 5.584137 9.420608 2.144251 9.811962 5.309038 42 H 1.080325 6.935553 4.875536 8.213558 3.150641 43 H 7.626825 1.079885 9.814518 2.942678 8.520629 44 H 3.135540 8.553142 5.900935 8.605764 1.080410 45 H 9.184286 2.744568 11.344296 2.162199 9.659378 46 H 7.222035 4.025509 8.807307 2.146580 6.913832 47 H 10.899192 5.074820 13.184702 3.404353 11.000465 48 H 9.326973 5.884773 11.093188 3.404988 8.707444 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757504 4.828264 6.832140 6.066854 6.965460 34 H 7.023439 6.362541 8.230705 7.672628 8.517363 35 H 6.212367 4.762247 7.163727 5.942813 7.048779 36 H 7.669811 6.423028 8.738870 7.661705 8.736507 37 H 6.492495 5.654631 7.606934 6.901257 7.786382 38 H 6.948173 5.177816 7.789841 6.254159 7.489433 39 H 8.782790 6.971162 9.663792 8.044030 9.336560 40 H 11.151005 10.207382 12.381713 11.535202 12.558745 41 H 11.193705 9.449231 12.122566 10.524491 11.819396 42 H 9.270898 8.448456 10.383533 9.653847 10.558167 43 H 2.929468 4.299337 4.257898 5.300037 5.282890 44 H 9.812754 8.162300 10.524469 8.998436 10.153271 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279844 3.311403 0.000000 34 H 9.881668 2.593495 1.778245 0.000000 35 H 8.298124 3.058454 4.283799 4.731120 0.000000 36 H 10.024206 2.492585 4.743927 4.530576 1.775881 37 H 9.105278 2.474359 4.898116 4.856640 1.774419 38 H 8.656444 4.034875 2.572678 3.479115 3.481534 39 H 10.486967 4.306999 4.508511 4.617253 3.520160 40 H 13.918173 4.511763 6.141409 4.678066 6.461823 41 H 12.964751 5.797305 6.571437 6.157511 5.546181 42 H 11.838400 4.756444 3.632055 2.540604 6.742309 43 H 6.622805 5.156436 4.671910 5.293430 5.938707 44 H 11.138676 6.907503 4.774803 5.187903 7.120408 45 H 4.583630 6.828213 6.012151 7.076313 6.644639 46 H 4.597356 5.589825 4.283284 5.827580 3.960677 47 H 2.675805 8.947585 7.746697 9.088717 8.163803 48 H 2.675812 8.059966 6.517622 8.175697 6.188120 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152551 4.691471 2.393578 0.000000 40 H 4.970544 6.179393 6.022937 4.948347 0.000000 41 H 4.520238 6.286869 4.733695 2.493944 4.298062 42 H 6.245964 7.042929 4.522057 5.254042 4.318847 43 H 6.830355 5.623635 6.644724 8.319402 9.355931 44 H 7.183436 8.308052 3.708364 4.557548 6.825337 45 H 7.949719 6.655161 7.500108 9.294508 11.201769 46 H 5.631550 5.100195 4.219260 5.944305 9.440568 47 H 9.706796 8.492890 8.836101 10.724630 13.291471 48 H 7.932124 7.348970 6.309567 8.009295 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041879 0.000000 43 H 10.463811 7.606603 0.000000 44 H 5.539625 4.166563 9.360709 0.000000 45 H 11.637219 9.364680 2.295268 10.334934 0.000000 46 H 8.426101 7.827926 4.765970 7.323289 4.294920 47 H 13.175584 11.237073 4.714671 11.497269 2.454834 48 H 10.460057 10.014798 6.315969 8.904666 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833772 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289611608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868442776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2600 159. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2062 123. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000493 -0.000003355 -0.000002278 2 9 0.000000409 -0.000002286 -0.000000418 3 9 -0.000000337 0.000002010 0.000000454 4 8 -0.000000262 0.000001658 0.000000523 5 7 0.000000116 -0.000001009 0.000003306 6 7 0.000000073 -0.000000343 -0.000001532 7 7 0.000000080 0.000000754 0.000003846 8 7 0.000000508 -0.000000919 0.000005548 9 7 -0.000000449 0.000001844 -0.000000601 10 6 0.000000070 0.000000187 0.000000207 11 6 0.000000034 -0.000000428 -0.000001753 12 6 0.000000311 -0.000001410 0.000001490 13 6 -0.000000090 0.000000681 0.000000236 14 6 -0.000000292 0.000001157 -0.000003104 15 6 0.000000179 -0.000001385 -0.000001892 16 6 0.000000146 -0.000000553 0.000000152 17 6 -0.000000512 0.000002429 0.000000426 18 6 0.000000288 -0.000001526 -0.000001748 19 6 -0.000000100 -0.000000180 -0.000000097 20 6 -0.000000460 0.000002875 0.000000684 21 6 0.000000161 -0.000001525 0.000004328 22 6 0.000000580 -0.000003224 -0.000002198 23 6 -0.000000236 0.000001558 0.000000474 24 6 0.000000114 -0.000000814 -0.000001528 25 6 -0.000000091 0.000000657 0.000005724 26 6 0.000000223 -0.000001704 -0.000002049 27 6 -0.000000225 0.000000858 -0.000000807 28 6 0.000000086 -0.000001132 -0.000001655 29 6 -0.000000361 0.000001571 -0.000000560 30 6 -0.000000188 0.000000575 -0.000001075 31 6 0.000000025 0.000001515 -0.000000775 32 1 0.000000189 -0.000001391 -0.000002153 33 1 0.000000313 -0.000001446 0.000001634 34 1 0.000000414 -0.000002575 0.000001079 35 1 -0.000000445 0.000002170 -0.000002691 36 1 -0.000000395 0.000001745 -0.000003044 37 1 -0.000000220 0.000000696 -0.000004423 38 1 -0.000000257 0.000001824 0.000001945 39 1 -0.000000546 0.000003393 0.000000811 40 1 0.000000234 -0.000001189 -0.000000175 41 1 -0.000000725 0.000004234 0.000000958 42 1 0.000000528 -0.000002882 0.000003747 43 1 0.000000701 -0.000004355 -0.000002354 44 1 -0.000000105 0.000001594 0.000006595 45 1 0.000000485 -0.000003060 -0.000002618 46 1 -0.000000279 0.000001630 -0.000000455 47 1 0.000000306 -0.000001825 -0.000002144 48 1 -0.000000493 0.000002903 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006595 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000063 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 138 139 197 DE= -1.32D-11 DEPred=-1.39D-11 R= 9.47D-01 Trust test= 9.47D-01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00306 0.00400 0.00440 0.00565 0.00644 Eigenvalues --- 0.01065 0.01162 0.01273 0.01579 0.01646 Eigenvalues --- 0.01814 0.01891 0.02004 0.02103 0.02126 Eigenvalues --- 0.02151 0.02168 0.02202 0.02203 0.02214 Eigenvalues --- 0.02231 0.02246 0.02260 0.02269 0.02284 Eigenvalues --- 0.02293 0.02324 0.02331 0.02464 0.02513 Eigenvalues --- 0.02594 0.02744 0.03555 0.03983 0.04956 Eigenvalues --- 0.05091 0.05384 0.05548 0.05611 0.05681 Eigenvalues --- 0.05846 0.06193 0.06787 0.07056 0.07217 Eigenvalues --- 0.08218 0.08453 0.08845 0.09374 0.12497 Eigenvalues --- 0.14547 0.15421 0.15803 0.15906 0.15959 Eigenvalues --- 0.15995 0.16000 0.16010 0.16013 0.16020 Eigenvalues --- 0.16050 0.16093 0.16247 0.16558 0.17172 Eigenvalues --- 0.18523 0.19750 0.21923 0.22076 0.22503 Eigenvalues --- 0.22918 0.23127 0.23307 0.23957 0.24256 Eigenvalues --- 0.24558 0.24829 0.24912 0.25031 0.25335 Eigenvalues --- 0.25889 0.26204 0.26653 0.27485 0.27985 Eigenvalues --- 0.29135 0.29920 0.30389 0.31899 0.32404 Eigenvalues --- 0.32814 0.33795 0.34510 0.34566 0.34620 Eigenvalues --- 0.34657 0.35002 0.35108 0.35272 0.35484 Eigenvalues --- 0.35542 0.35586 0.35634 0.35652 0.35724 Eigenvalues --- 0.35787 0.36036 0.36077 0.36348 0.37717 Eigenvalues --- 0.39731 0.40702 0.42266 0.42617 0.43146 Eigenvalues --- 0.43714 0.44100 0.45929 0.46458 0.46771 Eigenvalues --- 0.47057 0.47329 0.47654 0.47771 0.48076 Eigenvalues --- 0.49209 0.50352 0.50684 0.52324 0.52586 Eigenvalues --- 0.53621 0.54964 0.56305 0.61004 0.63019 Eigenvalues --- 0.66417 0.80004 1.31230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.03623885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05875037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 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-3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.388467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701289 2.596201 2 9 0 -3.549693 -0.999844 1.766520 3 9 0 -6.991855 -0.956872 -1.398999 4 8 0 -0.814829 0.236496 -1.265633 5 7 0 -2.119200 2.019123 0.700697 6 7 0 1.555775 -1.052691 0.249865 7 7 0 -1.848929 2.725772 -0.421561 8 7 0 -3.658778 3.572142 0.623519 9 7 0 8.633155 0.990280 -1.670504 10 6 0 -1.514150 -0.222366 -0.134580 11 6 0 -0.878714 -1.580853 0.288820 12 6 0 -1.367196 0.817512 1.004038 13 6 0 -2.998761 -0.433025 -0.467693 14 6 0 -0.818942 -2.561848 -0.886565 15 6 0 0.489501 -1.408395 0.897818 16 6 0 -3.943045 -0.806103 0.487332 17 6 0 -3.470908 -0.247483 -1.767021 18 6 0 2.659025 -0.984260 1.074838 19 6 0 -5.286138 -0.988420 0.208147 20 6 0 -4.810065 -0.419788 -2.100283 21 6 0 -3.203807 2.529745 1.300529 22 6 0 2.417582 -1.300352 2.383239 23 6 0 -5.695393 -0.787354 -1.100665 24 6 0 3.954076 -0.573984 0.498433 25 6 0 -2.799267 3.644595 -0.421946 26 6 0 5.152262 -0.726552 1.207349 27 6 0 3.990510 -0.017051 -0.785811 28 6 0 6.357692 -0.323863 0.655582 29 6 0 5.190543 0.387140 -1.349148 30 6 0 6.379754 0.236106 -0.627261 31 6 0 7.625953 0.652914 -1.204337 32 1 0 -1.530203 -1.997644 1.061674 33 1 0 -0.313046 1.081602 1.107545 34 1 0 -1.735224 0.429364 1.952620 35 1 0 -0.160316 -2.178853 -1.666826 36 1 0 -1.815094 -2.714637 -1.308502 37 1 0 -0.436384 -3.527065 -0.546705 38 1 0 -1.012704 1.183304 -1.366079 39 1 0 -2.758099 0.033345 -2.532447 40 1 0 -5.983042 -1.274891 0.985279 41 1 0 -5.163966 -0.273321 -3.113416 42 1 0 -3.613170 2.120616 2.212744 43 1 0 3.102495 -1.307163 3.218104 44 1 0 -2.866884 4.390574 -1.200554 45 1 0 5.152772 -1.174156 2.194908 46 1 0 3.064226 0.097073 -1.336139 47 1 0 7.280697 -0.446781 1.210493 48 1 0 5.210204 0.820014 -2.342845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599879 4.266376 6.292659 0.000000 5 N 5.073708 3.506629 6.083423 2.957296 0.000000 6 N 2.560114 5.326240 8.705740 3.094915 4.810897 7 N 5.960610 4.643330 6.400542 2.824592 1.353464 8 N 7.159207 4.713959 5.975948 4.773204 2.188178 9 N 9.348040 12.813880 15.748208 9.486650 11.058674 10 C 3.851053 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107298 6.372487 2.392313 3.829918 12 C 3.663037 2.940656 6.368659 2.407093 1.449619 13 C 5.014792 2.369920 4.133588 2.419612 2.855134 14 C 3.920883 4.115303 6.398703 2.823904 5.019498 15 C 1.745048 4.151704 7.839000 3.014542 4.311851 16 C 5.234236 1.352251 3.588345 3.734385 3.369545 17 C 6.251300 3.613608 3.610504 2.745975 3.613066 18 C 2.534346 6.247147 9.962937 4.362994 5.656123 19 C 6.542570 2.333216 2.343797 4.864673 4.395158 20 C 7.400017 4.108183 2.353820 4.133915 4.586342 21 C 5.942844 3.576980 5.813197 4.189439 1.340487 22 C 1.715562 6.006581 10.146961 5.111228 5.867900 23 C 7.497683 3.587469 1.341101 4.989528 4.889823 24 C 3.981617 7.622070 11.115766 5.148909 6.606799 25 C 7.097796 5.188770 6.301264 4.032982 2.089253 26 C 4.705642 8.724183 12.422788 6.530641 7.789068 27 C 4.968937 8.020906 11.039547 4.835887 6.609407 28 C 6.079629 9.992367 13.521553 7.446484 8.794846 29 C 6.287199 9.382049 12.256414 6.007842 7.765152 30 C 6.759447 10.288424 13.446884 7.222849 8.784921 31 C 8.190484 11.681295 14.707468 8.451270 10.023158 32 H 2.775284 2.360244 6.080112 3.304466 4.075737 33 H 3.334493 3.904171 7.419207 2.568651 2.075250 34 H 3.346027 2.317233 6.386483 3.352831 2.059631 35 H 4.387973 4.966468 6.945135 2.534413 5.202441 36 H 4.787596 3.924934 5.467795 3.116336 5.151489 37 H 3.827567 4.629314 7.092708 3.850256 5.928582 38 H 5.212897 4.584280 6.350724 0.972466 2.488873 39 H 6.458436 4.491683 4.493320 2.328602 3.847691 40 H 6.948984 2.570443 2.608375 5.836208 5.085351 41 H 8.352836 5.191097 2.597623 4.752810 5.391971 42 H 5.822923 3.152843 5.825043 4.845589 2.128035 43 H 2.452447 6.815655 11.105685 6.150790 6.683384 44 H 8.043848 6.190829 6.756475 4.633739 3.130106 45 H 4.439306 8.714746 12.667097 7.041133 8.081539 46 H 4.898186 7.387397 10.111356 3.882200 5.891594 47 H 6.780267 10.858748 14.518106 8.493269 9.731323 48 H 7.108247 9.845534 12.366827 6.148325 8.026280 6 7 8 9 10 6 N 0.000000 7 N 5.130264 0.000000 8 N 6.979990 2.254792 0.000000 9 N 7.612546 10.697939 12.767935 0.000000 10 C 3.203385 2.980932 4.424075 10.334282 0.000000 11 C 2.491426 4.471351 5.864652 10.046160 1.558375 12 C 3.551084 2.430197 3.603350 10.353263 1.548997 13 C 4.652169 3.361880 4.203300 11.780239 1.536037 14 C 3.034519 5.407035 6.926100 10.127898 2.553815 15 C 1.297424 4.929539 6.487619 8.869556 2.546984 16 C 5.509466 4.205419 4.389577 12.885808 2.574306 17 C 5.475740 3.644355 4.509935 12.167569 2.548410 18 C 1.379284 6.027039 7.802508 6.864834 4.411186 19 C 6.842342 5.099624 4.859997 14.184192 3.864219 20 C 6.815253 4.634758 4.967904 13.523800 3.842658 21 C 6.049080 2.199935 1.323606 12.300840 3.533921 22 C 2.314160 6.502284 7.984983 7.766156 4.791658 23 C 7.380635 5.253430 5.111343 14.449637 4.328432 24 C 2.458210 6.738668 8.669576 5.389341 5.515962 25 C 6.440669 1.321884 1.355362 11.802735 4.085033 26 C 3.736022 7.974244 9.821102 4.831788 6.818799 27 C 2.841322 6.461796 8.566220 4.832345 5.546849 28 C 4.873829 8.820949 10.747537 3.509328 7.912051 29 C 4.223920 7.475546 9.609690 3.509790 6.841022 30 C 5.069627 8.599533 10.652028 2.595179 7.922541 31 C 6.470769 9.730512 11.798648 1.159993 9.244024 32 H 3.327947 4.961072 5.978739 10.940125 2.140769 33 H 2.963666 2.720367 4.198927 9.368053 2.164684 34 H 3.990807 3.305020 3.917093 10.997497 2.197733 35 H 2.808364 5.334552 7.110475 9.347114 2.829926 36 H 4.068578 5.512337 6.830481 11.091590 2.771295 37 H 3.275018 6.411624 7.883654 10.194404 3.500352 38 H 3.769354 1.992635 4.082494 9.652592 1.934928 39 H 5.246927 3.539999 4.826431 11.463828 2.713405 40 H 7.577861 5.922449 5.387654 15.027223 4.725769 41 H 7.554733 5.218248 5.569369 13.929797 4.711392 42 H 6.375011 3.227743 2.152822 12.896890 3.924969 43 H 3.356716 7.350397 8.732371 7.730779 5.807813 44 H 7.161897 2.101101 2.150388 12.001406 4.923962 45 H 4.091007 8.430846 10.131141 5.633760 7.126028 46 H 2.472406 5.646734 7.817617 5.650008 4.744187 47 H 5.836495 9.801978 11.669122 3.492053 8.899940 48 H 4.856337 7.560066 9.748454 3.492511 7.154014 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526742 2.528209 0.000000 14 C 1.532140 3.910887 3.075541 0.000000 15 C 1.507525 2.900563 3.870909 2.495295 0.000000 16 C 3.166981 3.088383 1.393891 3.838001 4.492073 17 C 3.567048 3.638486 1.394848 3.628280 4.912629 18 C 3.672784 4.411559 5.890145 4.293266 2.217670 19 C 4.447794 4.387817 2.448942 4.861060 5.831812 20 C 4.744619 4.798027 2.438513 4.689413 6.168578 21 C 4.829765 2.528397 3.456394 6.032850 5.414023 22 C 3.915461 4.551053 6.181977 4.770543 2.436318 23 C 5.075501 5.073328 2.792495 5.193693 6.529360 24 C 4.941009 5.523389 7.021055 5.352711 3.585949 25 C 5.612399 3.475148 4.082753 6.531271 6.171748 26 C 6.160048 6.702895 8.326530 6.588479 4.722505 27 C 5.225863 5.710084 7.008862 5.442147 4.126440 28 C 7.353917 7.816524 9.424270 7.674038 5.972483 29 C 6.587246 6.980447 8.277339 6.710024 5.511134 30 C 7.538295 7.938161 9.403709 7.727678 6.302803 31 C 8.919001 9.261789 10.705440 9.041677 7.719909 32 H 1.093369 2.820460 2.635083 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184153 2.624529 34 H 2.746418 1.088996 2.863242 4.224677 3.072355 35 H 2.167545 4.191452 3.541554 1.090542 2.755587 36 H 2.171109 4.245531 2.704401 1.092564 3.447503 37 H 2.163678 4.706014 4.018097 1.092474 2.726293 38 H 3.224470 2.424236 2.713676 3.780694 3.754830 39 H 3.754634 3.880239 2.130405 3.633771 4.938850 40 H 5.160701 5.067992 3.424296 5.641630 6.474511 41 H 5.625677 5.706032 3.422494 5.392167 7.024250 42 H 4.987946 2.864167 3.752775 6.272073 5.569099 43 H 4.950316 5.421667 7.181542 5.813794 3.495957 44 H 6.467534 4.458257 4.880736 7.254573 7.021148 45 H 6.338564 6.920614 8.607335 6.861671 4.845968 46 H 4.582870 5.062900 6.147765 4.727681 3.726420 47 H 8.289245 8.742261 10.415554 8.629908 6.866063 48 H 7.054412 7.379960 8.513131 7.064583 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796697 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512214 4.146589 6.839004 4.231653 4.779679 22 C 6.655548 7.280626 1.367524 8.010969 8.550804 23 C 2.364912 2.384077 8.635270 1.385967 1.384972 24 C 7.900539 7.769767 1.475712 9.254057 9.142607 25 C 4.684414 4.172361 7.311608 5.295883 4.835219 26 C 9.124108 9.134300 2.510020 10.489383 10.501547 27 C 8.073709 7.529185 2.484021 9.380176 8.907309 28 C 10.313391 10.123054 3.780481 11.671358 11.503164 29 C 9.392493 8.694717 3.763646 10.680739 10.061188 30 C 10.434974 9.928165 4.269690 11.759694 11.305398 31 C 11.782707 11.147540 5.704853 13.092409 12.514310 32 H 2.751625 3.851093 4.310076 3.981719 4.821317 33 H 4.138235 4.472325 3.619678 5.461277 5.724291 34 H 2.923683 4.160102 4.698751 4.202653 5.157686 35 H 4.564414 3.834091 4.110043 5.586296 4.990226 36 H 3.375751 3.006462 5.356515 4.162715 3.855269 37 H 4.557361 4.631757 4.321668 5.525815 5.585504 38 H 3.997471 2.872399 4.913044 5.045475 4.186755 39 H 3.350796 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647417 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413437 4.633212 7.090523 4.059968 5.146690 43 H 7.572834 8.317693 2.212357 8.917993 9.575034 44 H 5.568890 4.711401 8.037532 6.063894 5.265459 45 H 9.262028 9.535380 2.740327 10.627914 10.875470 46 H 7.296753 6.558381 2.673252 8.561056 7.928147 47 H 11.252754 11.158061 4.654798 12.618376 12.535888 48 H 9.717824 8.765434 4.630817 10.952222 10.099590 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793421 8.844271 0.000000 24 C 7.842945 2.537896 9.783399 0.000000 25 C 2.091283 7.716027 5.337638 8.015681 0.000000 26 C 8.968614 3.031573 11.090638 1.400532 9.218912 27 C 7.911838 3.763488 9.721585 1.400280 7.722766 28 C 9.999065 4.411666 12.189179 2.421699 10.037909 29 C 9.059617 4.946479 10.951931 2.422017 8.678006 30 C 10.041005 5.207938 12.127686 2.794163 9.793588 31 C 11.273001 6.619145 13.399380 4.229348 10.874167 32 H 4.832727 4.221109 4.846578 5.693976 5.970470 33 H 3.238959 3.841540 6.110552 4.617393 3.884529 34 H 2.644534 4.519198 5.146445 5.957306 4.136237 35 H 6.343416 4.880609 5.735320 4.918553 6.513550 36 H 6.019893 5.791779 4.337550 6.413324 6.495723 37 H 6.910561 4.657032 5.955676 5.393435 7.551920 38 H 3.704677 5.656217 5.087389 5.588682 3.184517 39 H 4.595908 7.261570 3.369160 7.389748 4.182946 40 H 4.722160 8.516186 2.161388 9.973696 6.026447 41 H 5.584112 9.420610 2.144251 9.811959 5.309037 42 H 1.080325 6.935565 4.875512 8.213583 3.150642 43 H 7.626822 1.079885 9.814520 2.942678 8.520603 44 H 3.135540 8.553116 5.900965 8.605747 1.080410 45 H 9.184292 2.744569 11.344299 2.162199 9.659359 46 H 7.222059 4.025508 8.807303 2.146579 6.913842 47 H 10.899204 5.074821 13.184702 3.404353 11.000450 48 H 9.327000 5.884773 11.093182 3.404988 8.707452 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391040 33 H 5.757514 4.828295 6.832155 6.066887 6.965485 34 H 7.023463 6.362572 8.230732 7.672660 8.517394 35 H 6.212369 4.762239 7.163727 5.942805 7.048775 36 H 7.669813 6.423022 8.738870 7.661699 8.736504 37 H 6.492499 5.654623 7.606935 6.901248 7.786378 38 H 6.948156 5.177809 7.789826 6.254154 7.489423 39 H 8.782786 6.971155 9.663787 8.044022 9.336552 40 H 11.151008 10.207383 12.381715 11.535203 12.558747 41 H 11.193703 9.449225 12.122562 10.524482 11.819389 42 H 9.270921 8.448485 10.383560 9.653879 10.558198 43 H 2.929469 4.299337 4.257899 5.300038 5.282891 44 H 9.812730 8.162292 10.524445 8.998428 10.153254 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279872 3.311394 0.000000 34 H 9.881700 2.593489 1.778245 0.000000 35 H 8.298119 3.058454 4.283809 4.731122 0.000000 36 H 10.024201 2.492584 4.743929 4.530567 1.775881 37 H 9.105272 2.474359 4.898119 4.856639 1.774419 38 H 8.656435 4.034876 2.572679 3.479112 3.481539 39 H 10.486958 4.307012 4.508511 4.617243 3.520171 40 H 13.918175 4.511761 6.141406 4.678055 6.461807 41 H 12.964741 5.797319 6.571435 6.157496 5.546187 42 H 11.838433 4.756446 3.632056 2.540606 6.742306 43 H 6.622806 5.156437 4.671893 5.293440 5.938713 44 H 11.138660 6.907512 4.774798 5.187903 7.120414 45 H 4.583631 6.828214 6.012152 7.076332 6.644644 46 H 4.597356 5.589823 4.283323 5.827612 3.960664 47 H 2.675806 8.947586 7.746709 9.088742 8.163805 48 H 2.675811 8.059964 6.517661 8.175731 6.188108 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980087 4.815714 0.000000 39 H 3.152571 4.691488 2.393581 0.000000 40 H 4.970522 6.179376 6.022946 4.948347 0.000000 41 H 4.520253 6.286883 4.733701 2.493945 4.298062 42 H 6.245953 7.042928 4.522052 5.254016 4.318846 43 H 6.830361 5.623648 6.644699 8.319397 9.355936 44 H 7.183449 8.308060 3.708364 4.557545 6.825380 45 H 7.949724 6.655170 7.500089 9.294505 11.201773 46 H 5.631540 5.100182 4.219259 5.944299 9.440568 47 H 9.706798 8.492893 8.836085 10.724624 13.291474 48 H 7.932113 7.348957 6.309566 8.009285 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041844 0.000000 43 H 10.463812 7.606614 0.000000 44 H 5.539634 4.166564 9.360675 0.000000 45 H 11.637220 9.364699 2.295269 10.334905 0.000000 46 H 8.426093 7.827957 4.765970 7.323291 4.294920 47 H 13.175581 11.237099 4.714672 11.497241 2.454834 48 H 10.460046 10.014833 6.315969 8.904666 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9286273184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8865104609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000633 -0.000003701 -0.000002395 2 9 0.000000348 -0.000002168 -0.000000340 3 9 -0.000000366 0.000001981 0.000000480 4 8 -0.000000220 0.000001646 0.000000722 5 7 0.000000323 -0.000000666 0.000003133 6 7 0.000000048 -0.000000382 -0.000001724 7 7 -0.000000123 0.000000271 0.000004372 8 7 -0.000000139 -0.000000513 0.000005849 9 7 -0.000000238 0.000002062 -0.000000453 10 6 -0.000000197 0.000000171 0.000000255 11 6 -0.000000001 -0.000000288 -0.000001823 12 6 0.000000216 -0.000001263 0.000001517 13 6 -0.000000130 0.000000692 0.000000133 14 6 -0.000000226 0.000001153 -0.000003055 15 6 0.000000125 -0.000001018 -0.000001673 16 6 0.000000007 -0.000000601 -0.000000146 17 6 -0.000000259 0.000002340 0.000000785 18 6 0.000000140 -0.000001558 -0.000001868 19 6 0.000000151 -0.000000105 0.000000156 20 6 -0.000000574 0.000002809 0.000000674 21 6 0.000000749 -0.000001761 0.000004069 22 6 0.000000473 -0.000003264 -0.000002106 23 6 -0.000000208 0.000001622 0.000000271 24 6 0.000000120 -0.000000785 -0.000001541 25 6 0.000000143 0.000000337 0.000005448 26 6 0.000000333 -0.000001857 -0.000002022 27 6 -0.000000104 0.000000961 -0.000000867 28 6 0.000000174 -0.000001022 -0.000001937 29 6 -0.000000160 0.000001659 -0.000000522 30 6 -0.000000047 0.000000714 -0.000001002 31 6 -0.000000641 0.000001055 -0.000000832 32 1 0.000000215 -0.000001393 -0.000002161 33 1 0.000000288 -0.000001532 0.000001579 34 1 0.000000546 -0.000002511 0.000001071 35 1 -0.000000423 0.000002157 -0.000002755 36 1 -0.000000320 0.000001730 -0.000003035 37 1 -0.000000203 0.000000702 -0.000004445 38 1 -0.000000316 0.000001779 0.000001874 39 1 -0.000000622 0.000003336 0.000000764 40 1 0.000000159 -0.000001117 -0.000000191 41 1 -0.000000684 0.000004161 0.000000922 42 1 0.000000648 -0.000002737 0.000003753 43 1 0.000000723 -0.000004390 -0.000002285 44 1 -0.000000234 0.000001649 0.000006505 45 1 0.000000482 -0.000003105 -0.000002606 46 1 -0.000000315 0.000001670 -0.000000471 47 1 0.000000244 -0.000001857 -0.000002132 48 1 -0.000000539 0.000002939 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006505 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000639 RMS 0.000000154 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 100 119 131 138 139 198 DE= 3.18D-11 DEPred=-1.39D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00304 0.00362 0.00444 0.00619 0.00703 Eigenvalues --- 0.00863 0.01094 0.01204 0.01518 0.01698 Eigenvalues --- 0.01868 0.01984 0.02050 0.02102 0.02113 Eigenvalues --- 0.02151 0.02165 0.02198 0.02205 0.02214 Eigenvalues --- 0.02219 0.02243 0.02260 0.02271 0.02284 Eigenvalues --- 0.02289 0.02318 0.02340 0.02417 0.02483 Eigenvalues --- 0.02558 0.02750 0.03998 0.04113 0.04877 Eigenvalues --- 0.04994 0.05358 0.05550 0.05614 0.05683 Eigenvalues --- 0.05845 0.06704 0.06847 0.07090 0.07224 Eigenvalues --- 0.08404 0.08477 0.09358 0.09673 0.12456 Eigenvalues --- 0.14564 0.15340 0.15670 0.15940 0.15970 Eigenvalues --- 0.15998 0.16000 0.16010 0.16013 0.16019 Eigenvalues --- 0.16049 0.16116 0.16237 0.16581 0.17595 Eigenvalues --- 0.18969 0.19932 0.21920 0.22068 0.22628 Eigenvalues --- 0.22928 0.23187 0.23642 0.24027 0.24328 Eigenvalues --- 0.24712 0.24863 0.25027 0.25322 0.25566 Eigenvalues --- 0.25853 0.26552 0.26849 0.27593 0.28900 Eigenvalues --- 0.29675 0.30095 0.31883 0.32252 0.32469 Eigenvalues --- 0.33572 0.34437 0.34509 0.34576 0.34618 Eigenvalues --- 0.34873 0.35026 0.35105 0.35338 0.35492 Eigenvalues --- 0.35538 0.35615 0.35644 0.35671 0.35722 Eigenvalues --- 0.35854 0.36066 0.36191 0.36994 0.38134 Eigenvalues --- 0.40667 0.41459 0.42608 0.43042 0.43645 Eigenvalues --- 0.43762 0.44212 0.45910 0.46193 0.46702 Eigenvalues --- 0.47077 0.47191 0.47656 0.47900 0.48157 Eigenvalues --- 0.49541 0.50220 0.50402 0.52369 0.52638 Eigenvalues --- 0.53525 0.55187 0.56294 0.61571 0.63922 Eigenvalues --- 0.66051 0.68849 1.29702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.33057201D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03767622D-03 Quartic linear search produced a step of -0.79895. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 -0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09752 A4 1.91105 0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 0.00000 -0.00000 1.90045 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 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0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 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-3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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 0.000014 0.000004 NO Predicted change in Energy=-3.412842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701306 2.596193 2 9 0 -3.549689 -0.999813 1.766527 3 9 0 -6.991858 -0.956878 -1.398984 4 8 0 -0.814833 0.236496 -1.265644 5 7 0 -2.119196 2.019126 0.700692 6 7 0 1.555774 -1.052686 0.249862 7 7 0 -1.848947 2.725768 -0.421576 8 7 0 -3.658782 3.572138 0.623528 9 7 0 8.633162 0.990282 -1.670487 10 6 0 -1.514149 -0.222362 -0.134587 11 6 0 -0.878714 -1.580850 0.288812 12 6 0 -1.367185 0.817518 1.004027 13 6 0 -2.998762 -0.433020 -0.467694 14 6 0 -0.818940 -2.561844 -0.886573 15 6 0 0.489500 -1.408394 0.897812 16 6 0 -3.943044 -0.806087 0.487338 17 6 0 -3.470912 -0.247492 -1.767022 18 6 0 2.659024 -0.984263 1.074836 19 6 0 -5.286137 -0.988407 0.208158 20 6 0 -4.810069 -0.419802 -2.100280 21 6 0 -3.203795 2.529748 1.300538 22 6 0 2.417581 -1.300367 2.383235 23 6 0 -5.695396 -0.787356 -1.100656 24 6 0 3.954076 -0.573984 0.498435 25 6 0 -2.799289 3.644586 -0.421952 26 6 0 5.152261 -0.726558 1.207352 27 6 0 3.990512 -0.017043 -0.785805 28 6 0 6.357692 -0.323868 0.655588 29 6 0 5.190547 0.387148 -1.349139 30 6 0 6.379756 0.236107 -0.627251 31 6 0 7.625957 0.652915 -1.204325 32 1 0 -1.530205 -1.997641 1.061665 33 1 0 -0.313034 1.081610 1.107520 34 1 0 -1.735201 0.429372 1.952615 35 1 0 -0.160313 -2.178848 -1.666833 36 1 0 -1.815091 -2.714634 -1.308512 37 1 0 -0.436382 -3.527061 -0.546713 38 1 0 -1.012716 1.183302 -1.366096 39 1 0 -2.758105 0.033327 -2.532453 40 1 0 -5.983041 -1.274868 0.985295 41 1 0 -5.163972 -0.273346 -3.113414 42 1 0 -3.613141 2.120624 2.212763 43 1 0 3.102494 -1.307187 3.218100 44 1 0 -2.866923 4.390559 -1.200564 45 1 0 5.152770 -1.174168 2.194908 46 1 0 3.064229 0.097086 -1.336133 47 1 0 7.280697 -0.446792 1.210499 48 1 0 5.210209 0.820028 -2.342833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599889 4.266376 6.292659 0.000000 5 N 5.073718 3.506609 6.083426 2.957298 0.000000 6 N 2.560114 5.326239 8.705739 3.094920 4.810892 7 N 5.960630 4.643304 6.400527 2.824592 1.353464 8 N 7.159214 4.713924 5.975946 4.773210 2.188179 9 N 9.348040 12.813875 15.748218 9.486659 11.058671 10 C 3.851058 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372482 2.392313 3.829917 12 C 3.663046 2.940650 6.368664 2.407091 1.449619 13 C 5.014792 2.369920 4.133587 2.419612 2.855132 14 C 3.920878 4.115322 6.398703 2.823901 5.019498 15 C 1.745048 4.151705 7.838996 3.014547 4.311850 16 C 5.234234 1.352251 3.588345 3.734385 3.369535 17 C 6.251298 3.613608 3.610504 2.745975 3.613075 18 C 2.534346 6.247144 9.962935 4.363002 5.656123 19 C 6.542564 2.333216 2.343797 4.864673 4.395152 20 C 7.400013 4.108183 2.353820 4.133915 4.586350 21 C 5.942846 3.576953 5.813209 4.189444 1.340487 22 C 1.715562 6.006578 10.146956 5.111239 5.867907 23 C 7.497677 3.587469 1.341101 4.989528 4.889826 24 C 3.981617 7.622065 11.115767 5.148917 6.606797 25 C 7.097811 5.188737 6.301246 4.032984 2.089253 26 C 4.705642 8.724178 12.422788 6.530650 7.789068 27 C 4.968937 8.020902 11.039553 4.835894 6.609402 28 C 6.079628 9.992362 13.521555 7.446493 8.794845 29 C 6.287200 9.382045 12.256422 6.007849 7.765147 30 C 6.759447 10.288419 13.446890 7.222857 8.784918 31 C 8.190484 11.681291 14.707476 8.451278 10.023155 32 H 2.775283 2.360256 6.080102 3.304466 4.075737 33 H 3.334516 3.904170 7.419210 2.568644 2.075251 34 H 3.346024 2.317233 6.386497 3.352830 2.059631 35 H 4.387969 4.966484 6.945139 2.534410 5.202440 36 H 4.787591 3.924960 5.467797 3.116332 5.151491 37 H 3.827556 4.629336 7.092706 3.850253 5.928581 38 H 5.212916 4.584273 6.350715 0.972466 2.488878 39 H 6.458435 4.491683 4.493319 2.328602 3.847705 40 H 6.948979 2.570443 2.608375 5.836208 5.085341 41 H 8.352831 5.191097 2.597624 4.752810 5.391984 42 H 5.822915 3.152821 5.825072 4.845595 2.128035 43 H 2.452447 6.815650 11.105680 6.150802 6.683393 44 H 8.043868 6.190792 6.756444 4.633740 3.130106 45 H 4.439304 8.714741 12.667094 7.041142 8.081540 46 H 4.898187 7.387395 10.111363 3.882206 5.891586 47 H 6.780266 10.858742 14.518107 8.493278 9.731323 48 H 7.108247 9.845531 12.366838 6.148331 8.026273 6 7 8 9 10 6 N 0.000000 7 N 5.130270 0.000000 8 N 6.979987 2.254793 0.000000 9 N 7.612547 10.697957 12.767943 0.000000 10 C 3.203384 2.980927 4.424073 10.334283 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551073 2.430197 3.603350 10.353251 1.548997 13 C 4.652169 3.361866 4.203294 11.780244 1.536037 14 C 3.034520 5.407030 6.926099 10.127899 2.553816 15 C 1.297424 4.929545 6.487618 8.869556 2.546985 16 C 5.509465 4.205397 4.389556 12.885810 2.574306 17 C 5.475740 3.644348 4.509945 12.167580 2.548410 18 C 1.379284 6.027055 7.802510 6.864834 4.411188 19 C 6.842341 5.099602 4.859978 14.184195 3.864219 20 C 6.815253 4.634749 4.967914 13.523813 3.842658 21 C 6.049071 2.199935 1.323605 12.300833 3.533921 22 C 2.314160 6.502306 7.984990 7.766156 4.791662 23 C 7.380634 5.253414 5.111339 14.449646 4.328432 24 C 2.458210 6.738684 8.669579 5.389341 5.515963 25 C 6.440674 1.321884 1.355362 11.802758 4.085028 26 C 3.736022 7.974263 9.821106 4.831787 6.818800 27 C 2.841322 6.461808 8.566222 4.832345 5.546850 28 C 4.873829 8.820969 10.747542 3.509327 7.912052 29 C 4.223920 7.475560 9.609693 3.509791 6.841023 30 C 5.069627 8.599551 10.652033 2.595179 7.922541 31 C 6.470769 9.730531 11.798655 1.159993 9.244025 32 H 3.327947 4.961068 5.978733 10.940126 2.140769 33 H 2.963654 2.720371 4.198929 9.368036 2.164683 34 H 3.990787 3.305019 3.917093 10.997474 2.197734 35 H 2.808366 5.334548 7.110477 9.347117 2.829927 36 H 4.068579 5.512329 6.830482 11.091592 2.771296 37 H 3.275019 6.411620 7.883652 10.194404 3.500352 38 H 3.769364 1.992637 4.082500 9.652610 1.934927 39 H 5.246928 3.540002 4.826451 11.463843 2.713404 40 H 7.577860 5.922424 5.387627 15.027224 4.725769 41 H 7.554733 5.218244 5.569388 13.929813 4.711392 42 H 6.374995 3.227743 2.152822 12.896869 3.924972 43 H 3.356717 7.350424 8.732381 7.730778 5.807818 44 H 7.161906 2.101101 2.150388 12.001444 4.923956 45 H 4.091007 8.430867 10.131145 5.633759 7.126029 46 H 2.472406 5.646741 7.817617 5.650009 4.744187 47 H 5.836495 9.802000 11.669128 3.492051 8.899941 48 H 4.856338 7.560076 9.748457 3.492512 7.154014 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838013 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672784 4.411552 5.890146 4.293265 2.217670 19 C 4.447795 4.387819 2.448942 4.861069 5.831809 20 C 4.744613 4.798034 2.438513 4.689408 6.168574 21 C 4.829763 2.528396 3.456396 6.032852 5.414017 22 C 3.915461 4.551055 6.181978 4.770538 2.436318 23 C 5.075498 5.073334 2.792495 5.193695 6.529357 24 C 4.941010 5.523380 7.021056 5.352711 3.585949 25 C 5.612395 3.475148 4.082738 6.531266 6.171752 26 C 6.160047 6.702887 8.326531 6.588477 4.722505 27 C 5.225864 5.710071 7.008865 5.442150 4.126441 28 C 7.353917 7.816515 9.424272 7.674037 5.972483 29 C 6.587247 6.980434 8.277343 6.710026 5.511135 30 C 7.538295 7.938149 9.403712 7.727678 6.302803 31 C 8.919002 9.261778 10.705444 9.041677 7.719909 32 H 1.093370 2.820464 2.635078 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184149 2.624530 34 H 2.746416 1.088995 2.863250 4.224677 3.072342 35 H 2.167545 4.191449 3.541560 1.090542 2.755588 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713669 3.780689 3.754841 39 H 3.754626 3.880246 2.130405 3.633757 4.938848 40 H 5.160704 5.067993 3.424296 5.641643 6.474509 41 H 5.625669 5.706040 3.422494 5.392156 7.024245 42 H 4.987945 2.864166 3.752787 6.272078 5.569087 43 H 4.950316 5.421671 7.181543 5.813789 3.495956 44 H 6.467529 4.458257 4.880716 7.254566 7.021155 45 H 6.338563 6.920609 8.607335 6.861668 4.845968 46 H 4.582871 5.062885 6.147768 4.727685 3.726421 47 H 8.289245 8.742252 10.415556 8.629906 6.866062 48 H 7.054413 7.379945 8.513135 7.064586 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796699 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146606 6.838997 4.231649 4.779699 22 C 6.655546 7.280627 1.367524 8.010965 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900538 7.769771 1.475712 9.254056 9.142611 25 C 4.684386 4.172358 7.311622 5.295855 4.835212 26 C 9.124106 9.134304 2.510020 10.489381 10.501550 27 C 8.073710 7.529193 2.484021 9.380178 8.907317 28 C 10.313390 10.123059 3.780481 11.671357 11.503169 29 C 9.392494 8.694726 3.763646 10.680741 10.061198 30 C 10.434974 9.928173 4.269690 11.759695 11.305407 31 C 11.782708 11.147550 5.704853 13.092411 12.514320 32 H 2.751626 3.851082 4.310075 3.981715 4.821305 33 H 4.138235 4.472326 3.619673 5.461280 5.724294 34 H 2.923690 4.160112 4.698731 4.202663 5.157700 35 H 4.564425 3.834089 4.110042 5.586306 4.990226 36 H 3.375768 3.006453 5.356514 4.162728 3.855262 37 H 4.557373 4.631749 4.321664 5.525824 5.585497 38 H 3.997463 2.872393 4.913061 5.045466 4.186748 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413439 4.633238 7.090505 4.059980 5.146722 43 H 7.572830 8.317695 2.212357 8.917988 9.575033 44 H 5.568858 4.711390 8.037553 6.063858 5.265442 45 H 9.262025 9.535382 2.740327 10.627910 10.875471 46 H 7.296755 6.558389 2.673253 8.561060 7.928156 47 H 11.252752 11.158067 4.654797 12.618374 12.535893 48 H 9.717826 8.765444 4.630818 10.952227 10.099603 21 22 23 24 25 21 C 0.000000 22 C 6.887807 0.000000 23 C 4.793431 8.844267 0.000000 24 C 7.842936 2.537896 9.783400 0.000000 25 C 2.091282 7.716046 5.337620 8.015696 0.000000 26 C 8.968606 3.031572 11.090638 1.400532 9.218931 27 C 7.911829 3.763488 9.721591 1.400280 7.722779 28 C 9.999057 4.411665 12.189181 2.421699 10.037929 29 C 9.059608 4.946479 10.951938 2.422017 8.678021 30 C 10.040997 5.207938 12.127691 2.794163 9.793608 31 C 11.272994 6.619145 13.399387 4.229348 10.874188 32 H 4.832724 4.221108 4.846569 5.693976 5.970463 33 H 3.238959 3.841552 6.110555 4.617381 3.884533 34 H 2.644533 4.519184 5.146458 5.957284 4.136237 35 H 6.343418 4.880606 5.735325 4.918554 6.513548 36 H 6.019899 5.791775 4.337553 6.413324 6.495715 37 H 6.910561 4.657023 5.955675 5.393433 7.551915 38 H 3.704684 5.656238 5.087380 5.588699 3.184520 39 H 4.595931 7.261574 3.369160 7.389755 4.182955 40 H 4.722149 8.516181 2.161388 9.973693 6.026413 41 H 5.584138 9.420609 2.144251 9.811964 5.309038 42 H 1.080325 6.935550 4.875539 8.213563 3.150641 43 H 7.626821 1.079885 9.814516 2.942678 8.520626 44 H 3.135540 8.553141 5.900936 8.605772 1.080410 45 H 9.184284 2.744568 11.344296 2.162199 9.659378 46 H 7.222050 4.025509 8.807310 2.146580 6.913850 47 H 10.899196 5.074820 13.184703 3.404353 11.000472 48 H 9.326991 5.884773 11.093191 3.404988 8.707466 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149327 8.073743 7.527795 8.391040 33 H 5.757508 4.828274 6.832145 6.066866 6.965469 34 H 7.023441 6.362548 8.230709 7.672636 8.517370 35 H 6.212369 4.762243 7.163727 5.942808 7.048776 36 H 7.669812 6.423025 8.738869 7.661701 8.736505 37 H 6.492494 5.654625 7.606932 6.901250 7.786377 38 H 6.948176 5.177824 7.789845 6.254169 7.489441 39 H 8.782793 6.971166 9.663796 8.044034 9.336564 40 H 11.151004 10.207383 12.381712 11.535204 12.558746 41 H 11.193707 9.449235 12.122569 10.524494 11.819400 42 H 9.270899 8.448466 10.383538 9.653860 10.558176 43 H 2.929468 4.299337 4.257899 5.300038 5.282891 44 H 9.812760 8.162316 10.524478 8.998455 10.153287 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279855 3.311403 0.000000 34 H 9.881676 2.593493 1.778245 0.000000 35 H 8.298120 3.058454 4.283800 4.731119 0.000000 36 H 10.024203 2.492584 4.743928 4.530574 1.775881 37 H 9.105271 2.474360 4.898117 4.856638 1.774419 38 H 8.656452 4.034875 2.572679 3.479114 3.481535 39 H 10.486971 4.307000 4.508511 4.617252 3.520161 40 H 13.918176 4.511760 6.141409 4.678064 6.461820 41 H 12.964755 5.797305 6.571437 6.157510 5.546182 42 H 11.838412 4.756444 3.632054 2.540604 6.742311 43 H 6.622806 5.156436 4.671909 5.293428 5.938709 44 H 11.138695 6.907503 4.774803 5.187902 7.120411 45 H 4.583631 6.828213 6.012151 7.076312 6.644643 46 H 4.597356 5.589824 4.283298 5.827590 3.960670 47 H 2.675805 8.947585 7.746701 9.088719 8.163804 48 H 2.675812 8.059965 6.517636 8.175708 6.188112 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152554 4.691474 2.393578 0.000000 40 H 4.970541 6.179389 6.022937 4.948347 0.000000 41 H 4.520239 6.286870 4.733695 2.493945 4.298062 42 H 6.245966 7.042930 4.522059 5.254044 4.318851 43 H 6.830356 5.623637 6.644723 8.319402 9.355929 44 H 7.183437 8.308054 3.708366 4.557548 6.825338 45 H 7.949722 6.655164 7.500109 9.294510 11.201767 46 H 5.631545 5.100186 4.219271 5.944310 9.440571 47 H 9.706796 8.492889 8.836105 10.724633 13.291470 48 H 7.932118 7.348960 6.309578 8.009300 11.863973 41 42 43 44 45 41 H 0.000000 42 H 6.041882 0.000000 43 H 10.463811 7.606599 0.000000 44 H 5.539625 4.166563 9.360707 0.000000 45 H 11.637222 9.364677 2.295267 10.334935 0.000000 46 H 8.426105 7.827940 4.765971 7.323309 4.294920 47 H 13.175587 11.237076 4.714671 11.497277 2.454834 48 H 10.460062 10.014815 6.315970 8.904691 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287733954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866565182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2900 1143. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003469 -0.000002290 2 9 0.000000363 -0.000002257 -0.000000391 3 9 -0.000000387 0.000002007 0.000000448 4 8 -0.000000336 0.000001671 0.000000580 5 7 0.000000189 -0.000000920 0.000003254 6 7 -0.000000046 -0.000000481 -0.000001637 7 7 -0.000000045 0.000000485 0.000004389 8 7 0.000000154 -0.000000647 0.000005617 9 7 -0.000000276 0.000001964 -0.000000588 10 6 -0.000000095 0.000000186 0.000000229 11 6 0.000000048 -0.000000382 -0.000001730 12 6 0.000000229 -0.000001162 0.000001530 13 6 -0.000000203 0.000000568 0.000000238 14 6 -0.000000280 0.000001165 -0.000003068 15 6 0.000000228 -0.000001183 -0.000001921 16 6 0.000000176 -0.000000559 -0.000000230 17 6 -0.000000327 0.000002396 0.000000749 18 6 0.000000177 -0.000001483 -0.000001791 19 6 0.000000087 -0.000000143 0.000000089 20 6 -0.000000468 0.000002870 0.000000627 21 6 0.000000647 -0.000001839 0.000004153 22 6 0.000000524 -0.000003271 -0.000002109 23 6 -0.000000269 0.000001572 0.000000429 24 6 0.000000101 -0.000000801 -0.000001580 25 6 -0.000000006 0.000000696 0.000005457 26 6 0.000000326 -0.000001763 -0.000002007 27 6 -0.000000156 0.000000904 -0.000000863 28 6 0.000000190 -0.000001008 -0.000001873 29 6 -0.000000191 0.000001589 -0.000000525 30 6 -0.000000072 0.000000617 -0.000001049 31 6 -0.000000487 0.000001270 -0.000000671 32 1 0.000000233 -0.000001397 -0.000002173 33 1 0.000000271 -0.000001510 0.000001632 34 1 0.000000480 -0.000002542 0.000001058 35 1 -0.000000432 0.000002166 -0.000002718 36 1 -0.000000363 0.000001747 -0.000003042 37 1 -0.000000219 0.000000693 -0.000004430 38 1 -0.000000220 0.000001780 0.000001896 39 1 -0.000000571 0.000003368 0.000000790 40 1 0.000000189 -0.000001166 -0.000000187 41 1 -0.000000734 0.000004215 0.000000932 42 1 0.000000548 -0.000002857 0.000003732 43 1 0.000000725 -0.000004369 -0.000002311 44 1 -0.000000156 0.000001650 0.000006539 45 1 0.000000469 -0.000003074 -0.000002599 46 1 -0.000000305 0.000001631 -0.000000455 47 1 0.000000243 -0.000001822 -0.000002152 48 1 -0.000000515 0.000002893 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000037 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 100 138 139 199 DE= -2.46D-11 DEPred=-3.41D-11 R= 7.20D-01 Trust test= 7.20D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00304 0.00362 0.00400 0.00620 0.00655 Eigenvalues --- 0.00896 0.01085 0.01197 0.01495 0.01695 Eigenvalues --- 0.01840 0.01916 0.01994 0.02098 0.02111 Eigenvalues --- 0.02151 0.02165 0.02197 0.02203 0.02206 Eigenvalues --- 0.02215 0.02239 0.02259 0.02266 0.02284 Eigenvalues --- 0.02292 0.02316 0.02333 0.02364 0.02467 Eigenvalues --- 0.02537 0.02737 0.03550 0.03997 0.04814 Eigenvalues --- 0.04986 0.05314 0.05553 0.05612 0.05674 Eigenvalues --- 0.05848 0.06427 0.06758 0.06984 0.07116 Eigenvalues --- 0.08324 0.08426 0.08516 0.09366 0.12413 Eigenvalues --- 0.14561 0.15348 0.15572 0.15898 0.15961 Eigenvalues --- 0.15996 0.15999 0.16010 0.16011 0.16016 Eigenvalues --- 0.16048 0.16099 0.16221 0.16565 0.17341 Eigenvalues --- 0.18292 0.19508 0.21915 0.22043 0.22510 Eigenvalues --- 0.22918 0.23151 0.23338 0.23973 0.24274 Eigenvalues --- 0.24662 0.24863 0.25028 0.25137 0.25334 Eigenvalues --- 0.25850 0.26398 0.26702 0.27535 0.28476 Eigenvalues --- 0.28919 0.29785 0.30234 0.31887 0.32369 Eigenvalues --- 0.32764 0.33768 0.34509 0.34536 0.34618 Eigenvalues --- 0.34668 0.34960 0.35046 0.35272 0.35368 Eigenvalues --- 0.35492 0.35541 0.35610 0.35649 0.35721 Eigenvalues --- 0.35787 0.36030 0.36072 0.36347 0.36966 Eigenvalues --- 0.39425 0.40781 0.42108 0.42619 0.43148 Eigenvalues --- 0.43682 0.44000 0.45262 0.46141 0.46663 Eigenvalues --- 0.46901 0.47162 0.47640 0.47773 0.48038 Eigenvalues --- 0.48986 0.50160 0.50382 0.52295 0.52380 Eigenvalues --- 0.53499 0.54866 0.56296 0.59997 0.63202 Eigenvalues --- 0.66067 0.66574 1.29819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.35877755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03924190D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.104957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701305 2.596195 2 9 0 -3.549692 -0.999820 1.766527 3 9 0 -6.991857 -0.956872 -1.398988 4 8 0 -0.814832 0.236495 -1.265640 5 7 0 -2.119197 2.019126 0.700694 6 7 0 1.555774 -1.052688 0.249863 7 7 0 -1.848939 2.725770 -0.421571 8 7 0 -3.658785 3.572135 0.623520 9 7 0 8.633159 0.990288 -1.670490 10 6 0 -1.514150 -0.222363 -0.134583 11 6 0 -0.878714 -1.580850 0.288816 12 6 0 -1.367188 0.817517 1.004032 13 6 0 -2.998762 -0.433021 -0.467692 14 6 0 -0.818941 -2.561845 -0.886570 15 6 0 0.489501 -1.408395 0.897815 16 6 0 -3.943045 -0.806090 0.487337 17 6 0 -3.470910 -0.247489 -1.767020 18 6 0 2.659025 -0.984265 1.074836 19 6 0 -5.286138 -0.988408 0.208155 20 6 0 -4.810067 -0.419796 -2.100280 21 6 0 -3.203802 2.529745 1.300531 22 6 0 2.417583 -1.300368 2.383235 23 6 0 -5.695395 -0.787352 -1.100658 24 6 0 3.954076 -0.573986 0.498434 25 6 0 -2.799283 3.644587 -0.421953 26 6 0 5.152262 -0.726557 1.207350 27 6 0 3.990512 -0.017047 -0.785808 28 6 0 6.357692 -0.323866 0.655585 29 6 0 5.190546 0.387146 -1.349142 30 6 0 6.379755 0.236109 -0.627254 31 6 0 7.625955 0.652918 -1.204328 32 1 0 -1.530204 -1.997642 1.061669 33 1 0 -0.313038 1.081608 1.107529 34 1 0 -1.735207 0.429371 1.952618 35 1 0 -0.160315 -2.178848 -1.666830 36 1 0 -1.815093 -2.714634 -1.308508 37 1 0 -0.436382 -3.527062 -0.546710 38 1 0 -1.012711 1.183303 -1.366089 39 1 0 -2.758102 0.033331 -2.532450 40 1 0 -5.983042 -1.274870 0.985291 41 1 0 -5.163969 -0.273337 -3.113414 42 1 0 -3.613155 2.120619 2.212753 43 1 0 3.102497 -1.307188 3.218099 44 1 0 -2.866911 4.390560 -1.200565 45 1 0 5.152771 -1.174165 2.194907 46 1 0 3.064228 0.097080 -1.336136 47 1 0 7.280697 -0.446786 1.210497 48 1 0 5.210207 0.820024 -2.342836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599887 4.266376 6.292659 0.000000 5 N 5.073719 3.506614 6.083424 2.957297 0.000000 6 N 2.560114 5.326241 8.705739 3.094918 4.810894 7 N 5.960627 4.643312 6.400531 2.824592 1.353463 8 N 7.159218 4.713930 5.975936 4.773205 2.188179 9 N 9.348039 12.813877 15.748215 9.486655 11.058669 10 C 3.851058 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372484 2.392312 3.829918 12 C 3.663047 2.940652 6.368663 2.407092 1.449619 13 C 5.014793 2.369919 4.133588 2.419612 2.855133 14 C 3.920878 4.115318 6.398704 2.823901 5.019498 15 C 1.745048 4.151707 7.838998 3.014545 4.311850 16 C 5.234237 1.352251 3.588345 3.734385 3.369538 17 C 6.251300 3.613608 3.610504 2.745975 3.613071 18 C 2.534346 6.247147 9.962936 4.363000 5.656124 19 C 6.542569 2.333216 2.343797 4.864673 4.395153 20 C 7.400015 4.108183 2.353820 4.133915 4.586347 21 C 5.942851 3.576957 5.813198 4.189440 1.340487 22 C 1.715562 6.006582 10.146959 5.111237 5.867909 23 C 7.497681 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622069 11.115767 5.148914 6.606798 25 C 7.097811 5.188744 6.301246 4.032981 2.089253 26 C 4.705642 8.724181 12.422788 6.530647 7.789068 27 C 4.968937 8.020905 11.039551 4.835892 6.609404 28 C 6.079628 9.992365 13.521555 7.446490 8.794845 29 C 6.287200 9.382047 12.256419 6.007847 7.765148 30 C 6.759447 10.288422 13.446888 7.222854 8.784918 31 C 8.190484 11.681293 14.707473 8.451275 10.023154 32 H 2.775283 2.360255 6.080107 3.304466 4.075738 33 H 3.334513 3.904171 7.419209 2.568646 2.075250 34 H 3.346030 2.317233 6.386494 3.352831 2.059631 35 H 4.387969 4.966480 6.945138 2.534410 5.202439 36 H 4.787591 3.924953 5.467797 3.116332 5.151490 37 H 3.827557 4.629332 7.092708 3.850253 5.928581 38 H 5.212912 4.584275 6.350719 0.972466 2.488876 39 H 6.458436 4.491683 4.493320 2.328601 3.847701 40 H 6.948984 2.570443 2.608375 5.836208 5.085343 41 H 8.352833 5.191097 2.597624 4.752809 5.391980 42 H 5.822924 3.152822 5.825054 4.845590 2.128035 43 H 2.452447 6.815655 11.105684 6.150800 6.683396 44 H 8.043866 6.190801 6.756448 4.633737 3.130106 45 H 4.439304 8.714744 12.667095 7.041139 8.081541 46 H 4.898187 7.387397 10.111361 3.882204 5.891590 47 H 6.780266 10.858745 14.518107 8.493275 9.731322 48 H 7.108247 9.845533 12.366834 6.148329 8.026274 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979988 2.254792 0.000000 9 N 7.612547 10.697947 12.767940 0.000000 10 C 3.203384 2.980928 4.424071 10.334282 0.000000 11 C 2.491426 4.471349 5.864647 10.046161 1.558375 12 C 3.551077 2.430196 3.603350 10.353253 1.548997 13 C 4.652168 3.361871 4.203290 11.780242 1.536037 14 C 3.034519 5.407031 6.926095 10.127900 2.553815 15 C 1.297424 4.929543 6.487618 8.869556 2.546985 16 C 5.509466 4.205404 4.389557 12.885809 2.574306 17 C 5.475739 3.644351 4.509935 12.167575 2.548410 18 C 1.379284 6.027051 7.802512 6.864834 4.411188 19 C 6.842342 5.099608 4.859975 14.184194 3.864219 20 C 6.815252 4.634752 4.967902 13.523808 3.842657 21 C 6.049074 2.199935 1.323606 12.300834 3.533918 22 C 2.314160 6.502302 7.984994 7.766155 4.791662 23 C 7.380635 5.253419 5.111331 14.449642 4.328432 24 C 2.458210 6.738679 8.669581 5.389341 5.515963 25 C 6.440672 1.321884 1.355362 11.802748 4.085028 26 C 3.736023 7.974256 9.821108 4.831787 6.818800 27 C 2.841322 6.461803 8.566223 4.832345 5.546850 28 C 4.873829 8.820961 10.747542 3.509326 7.912052 29 C 4.223920 7.475554 9.609693 3.509790 6.841023 30 C 5.069628 8.599543 10.652033 2.595179 7.922541 31 C 6.470769 9.730521 11.798653 1.159993 9.244024 32 H 3.327947 4.961069 5.978733 10.940126 2.140769 33 H 2.963658 2.720369 4.198930 9.368039 2.164683 34 H 3.990794 3.305019 3.917093 10.997479 2.197734 35 H 2.808365 5.334548 7.110472 9.347118 2.829926 36 H 4.068578 5.512332 6.830476 11.091593 2.771296 37 H 3.275018 6.411621 7.883649 10.194406 3.500352 38 H 3.769360 1.992636 4.082496 9.652601 1.934928 39 H 5.246926 3.540002 4.826438 11.463837 2.713404 40 H 7.577861 5.922431 5.387626 15.027223 4.725769 41 H 7.554732 5.218245 5.569373 13.929807 4.711392 42 H 6.375001 3.227743 2.152822 12.896876 3.924968 43 H 3.356717 7.350420 8.732387 7.730777 5.807818 44 H 7.161902 2.101101 2.150388 12.001428 4.923956 45 H 4.091007 8.430860 10.131148 5.633759 7.126029 46 H 2.472406 5.646738 7.817619 5.650009 4.744187 47 H 5.836495 9.801991 11.669128 3.492051 8.899940 48 H 4.856338 7.560071 9.748456 3.492512 7.154014 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910887 3.075544 0.000000 15 C 1.507525 2.900562 3.870909 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838010 4.492073 17 C 3.567043 3.638491 1.394848 3.628275 4.912627 18 C 3.672784 4.411556 5.890146 4.293264 2.217670 19 C 4.447795 4.387819 2.448942 4.861068 5.831811 20 C 4.744614 4.798032 2.438513 4.689409 6.168575 21 C 4.829762 2.528396 3.456391 6.032848 5.414020 22 C 3.915461 4.551058 6.181979 4.770538 2.436318 23 C 5.075499 5.073332 2.792495 5.193695 6.529358 24 C 4.941010 5.523383 7.021056 5.352710 3.585949 25 C 5.612394 3.475148 4.082740 6.531264 6.171751 26 C 6.160048 6.702890 8.326531 6.588478 4.722505 27 C 5.225864 5.710076 7.008864 5.442149 4.126441 28 C 7.353917 7.816517 9.424272 7.674038 5.972483 29 C 6.587247 6.980438 8.277341 6.710026 5.511135 30 C 7.538295 7.938152 9.403711 7.727678 6.302803 31 C 8.919002 9.261780 10.705442 9.041678 7.719909 32 H 1.093369 2.820464 2.635080 2.149385 2.110277 33 H 2.842352 1.091645 3.462446 4.184151 2.624531 34 H 2.746418 1.088995 2.863248 4.224678 3.072348 35 H 2.167545 4.191450 3.541557 1.090542 2.755587 36 H 2.171109 4.245533 2.704404 1.092563 3.447502 37 H 2.163678 4.706014 4.018099 1.092474 2.726291 38 H 3.224471 2.424238 2.713673 3.780690 3.754837 39 H 3.754627 3.880244 2.130405 3.633759 4.938847 40 H 5.160705 5.067993 3.424296 5.641641 6.474511 41 H 5.625671 5.706038 3.422494 5.392159 7.024246 42 H 4.987943 2.864166 3.752778 6.272073 5.569092 43 H 4.950316 5.421674 7.181545 5.813789 3.495957 44 H 6.467529 4.458257 4.880720 7.254565 7.021152 45 H 6.338564 6.920611 8.607335 6.861669 4.845968 46 H 4.582871 5.062891 6.147767 4.727683 3.726420 47 H 8.289245 8.742254 10.415555 8.629907 6.866062 48 H 7.054413 7.379949 8.513134 7.064586 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630553 6.796697 0.000000 19 C 1.383865 2.783043 7.992295 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512202 4.146595 6.839002 4.231644 4.779686 22 C 6.655549 7.280627 1.367524 8.010968 8.550804 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900539 7.769769 1.475712 9.254057 9.142609 25 C 4.684392 4.172355 7.311619 5.295859 4.835209 26 C 9.124108 9.134302 2.510020 10.489383 10.501548 27 C 8.073710 7.529190 2.484021 9.380178 8.907313 28 C 10.313391 10.123057 3.780481 11.671358 11.503167 29 C 9.392494 8.694723 3.763646 10.680741 10.061194 30 C 10.434974 9.928169 4.269690 11.759695 11.305403 31 C 11.782707 11.147546 5.704853 13.092410 12.514316 32 H 2.751627 3.851085 4.310075 3.981718 4.821309 33 H 4.138236 4.472325 3.619677 5.461279 5.724293 34 H 2.923689 4.160110 4.698739 4.202661 5.157696 35 H 4.564422 3.834088 4.110041 5.586303 4.990225 36 H 3.375763 3.006455 5.356514 4.162725 3.855264 37 H 4.557370 4.631751 4.321664 5.525823 5.585499 38 H 3.997466 2.872396 4.913055 5.045469 4.186751 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413431 4.633224 7.090515 4.059967 5.146704 43 H 7.572834 8.317696 2.212357 8.917992 9.575035 44 H 5.568865 4.711389 8.037548 6.063864 5.265442 45 H 9.262027 9.535380 2.740327 10.627912 10.875470 46 H 7.296755 6.558386 2.673253 8.561059 7.928153 47 H 11.252753 11.158064 4.654797 12.618375 12.535891 48 H 9.717826 8.765440 4.630818 10.952225 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793421 8.844270 0.000000 24 C 7.842941 2.537896 9.783400 0.000000 25 C 2.091282 7.716045 5.337620 8.015693 0.000000 26 C 8.968611 3.031572 11.090638 1.400532 9.218926 27 C 7.911833 3.763489 9.721589 1.400280 7.722775 28 C 9.999061 4.411665 12.189181 2.421699 10.037923 29 C 9.059612 4.946479 10.951936 2.422017 8.678016 30 C 10.041000 5.207937 12.127689 2.794163 9.793601 31 C 11.272995 6.619144 13.399384 4.229348 10.874179 32 H 4.832724 4.221108 4.846574 5.693976 5.970464 33 H 3.238961 3.841553 6.110554 4.617386 3.884532 34 H 2.644533 4.519192 5.146455 5.957292 4.136237 35 H 6.343414 4.880606 5.735323 4.918553 6.513545 36 H 6.019893 5.791775 4.337553 6.413324 6.495714 37 H 6.910559 4.657023 5.955676 5.393432 7.551914 38 H 3.704680 5.656233 5.087383 5.588693 3.184517 39 H 4.595919 7.261572 3.369160 7.389752 4.182949 40 H 4.722145 8.516185 2.161388 9.973695 6.026419 41 H 5.584124 9.420609 2.144251 9.811961 5.309033 42 H 1.080325 6.935562 4.875522 8.213573 3.150641 43 H 7.626829 1.079885 9.814520 2.942678 8.520626 44 H 3.135540 8.553138 5.900939 8.605765 1.080410 45 H 9.184289 2.744567 11.344298 2.162199 9.659373 46 H 7.222054 4.025509 8.807308 2.146580 6.913848 47 H 10.899200 5.074819 13.184703 3.404353 11.000465 48 H 9.326994 5.884773 11.093188 3.404988 8.707460 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149327 8.073744 7.527795 8.391040 33 H 5.757510 4.828281 6.832148 6.066872 6.965473 34 H 7.023448 6.362556 8.230716 7.672643 8.517377 35 H 6.212369 4.762242 7.163727 5.942807 7.048777 36 H 7.669812 6.423024 8.738870 7.661701 8.736505 37 H 6.492496 5.654623 7.606933 6.901249 7.786378 38 H 6.948168 5.177818 7.789837 6.254162 7.489433 39 H 8.782790 6.971161 9.663792 8.044029 9.336559 40 H 11.151007 10.207384 12.381714 11.535205 12.558747 41 H 11.193705 9.449230 12.122565 10.524489 11.819395 42 H 9.270910 8.448475 10.383548 9.653868 10.558185 43 H 2.929467 4.299338 4.257898 5.300038 5.282890 44 H 9.812751 8.162308 10.524467 8.998445 10.153275 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279859 3.311401 0.000000 34 H 9.881682 2.593494 1.778245 0.000000 35 H 8.298121 3.058454 4.283803 4.731120 0.000000 36 H 10.024203 2.492585 4.743929 4.530573 1.775881 37 H 9.105272 2.474360 4.898118 4.856640 1.774419 38 H 8.656444 4.034876 2.572678 3.479114 3.481535 39 H 10.486965 4.307003 4.508511 4.617250 3.520161 40 H 13.918176 4.511763 6.141408 4.678062 6.461817 41 H 12.964749 5.797309 6.571436 6.157506 5.546182 42 H 11.838419 4.756443 3.632057 2.540605 6.742306 43 H 6.622805 5.156436 4.671909 5.293436 5.938709 44 H 11.138681 6.907505 4.774802 5.187903 7.120407 45 H 4.583630 6.828214 6.012152 7.076319 6.644643 46 H 4.597356 5.589824 4.283307 5.827598 3.960667 47 H 2.675805 8.947585 7.746703 9.088726 8.163805 48 H 2.675811 8.059965 6.517643 8.175715 6.188111 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815711 0.000000 39 H 3.152557 4.691476 2.393580 0.000000 40 H 4.970537 6.179388 6.022940 4.948347 0.000000 41 H 4.520243 6.286873 4.733697 2.493945 4.298062 42 H 6.245957 7.042927 4.522055 5.254030 4.318840 43 H 6.830356 5.623637 6.644717 8.319401 9.355934 44 H 7.183437 8.308053 3.708363 4.557544 6.825346 45 H 7.949723 6.655166 7.500101 9.294508 11.201770 46 H 5.631543 5.100183 4.219266 5.944305 9.440571 47 H 9.706797 8.492891 8.836097 10.724629 13.291472 48 H 7.932117 7.348959 6.309573 8.009294 11.863972 41 42 43 44 45 41 H 0.000000 42 H 6.041863 0.000000 43 H 10.463812 7.606613 0.000000 44 H 5.539622 4.166563 9.360703 0.000000 45 H 11.637220 9.364688 2.295265 10.334927 0.000000 46 H 8.426100 7.827947 4.765972 7.323303 4.294920 47 H 13.175584 11.237086 4.714670 11.497265 2.454834 48 H 10.460055 10.014821 6.315970 8.904681 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288459841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867290994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3178 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000570 -0.000003501 -0.000002297 2 9 0.000000406 -0.000002244 -0.000000349 3 9 -0.000000346 0.000001982 0.000000466 4 8 -0.000000246 0.000001681 0.000000619 5 7 0.000000235 -0.000000798 0.000003138 6 7 -0.000000025 -0.000000320 -0.000001619 7 7 -0.000000188 0.000000286 0.000004200 8 7 0.000000219 -0.000000541 0.000005760 9 7 -0.000000282 0.000001911 -0.000000585 10 6 -0.000000085 0.000000206 0.000000171 11 6 0.000000004 -0.000000350 -0.000001734 12 6 0.000000188 -0.000001227 0.000001508 13 6 -0.000000164 0.000000661 0.000000281 14 6 -0.000000260 0.000001154 -0.000003065 15 6 0.000000248 -0.000001319 -0.000001915 16 6 0.000000081 -0.000000501 -0.000000191 17 6 -0.000000326 0.000002360 0.000000682 18 6 0.000000197 -0.000001600 -0.000001824 19 6 0.000000100 -0.000000157 0.000000102 20 6 -0.000000492 0.000002860 0.000000628 21 6 0.000000621 -0.000001806 0.000004226 22 6 0.000000503 -0.000003207 -0.000002093 23 6 -0.000000293 0.000001564 0.000000393 24 6 0.000000097 -0.000000765 -0.000001541 25 6 0.000000013 0.000000607 0.000005475 26 6 0.000000337 -0.000001783 -0.000001968 27 6 -0.000000168 0.000000925 -0.000000877 28 6 0.000000187 -0.000001051 -0.000001869 29 6 -0.000000223 0.000001625 -0.000000520 30 6 -0.000000076 0.000000633 -0.000001062 31 6 -0.000000434 0.000001306 -0.000000697 32 1 0.000000212 -0.000001386 -0.000002177 33 1 0.000000281 -0.000001516 0.000001607 34 1 0.000000506 -0.000002559 0.000001067 35 1 -0.000000436 0.000002161 -0.000002714 36 1 -0.000000354 0.000001739 -0.000003039 37 1 -0.000000216 0.000000697 -0.000004423 38 1 -0.000000302 0.000001759 0.000001916 39 1 -0.000000590 0.000003371 0.000000777 40 1 0.000000185 -0.000001154 -0.000000194 41 1 -0.000000715 0.000004191 0.000000924 42 1 0.000000600 -0.000002797 0.000003776 43 1 0.000000704 -0.000004351 -0.000002310 44 1 -0.000000162 0.000001630 0.000006553 45 1 0.000000477 -0.000003085 -0.000002627 46 1 -0.000000313 0.000001654 -0.000000447 47 1 0.000000254 -0.000001860 -0.000002146 48 1 -0.000000527 0.000002913 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006553 RMS 0.000001807 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 0.000000081 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 138 139 200 DE= 2.09D-11 DEPred=-2.10D-12 R=-9.94D+00 Trust test=-9.94D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00304 0.00396 0.00446 0.00631 0.00663 Eigenvalues --- 0.00874 0.01076 0.01196 0.01496 0.01698 Eigenvalues --- 0.01846 0.01938 0.01993 0.02099 0.02110 Eigenvalues --- 0.02151 0.02165 0.02197 0.02204 0.02206 Eigenvalues --- 0.02214 0.02241 0.02260 0.02268 0.02284 Eigenvalues --- 0.02290 0.02314 0.02336 0.02366 0.02470 Eigenvalues --- 0.02541 0.02741 0.03549 0.04004 0.04802 Eigenvalues --- 0.04988 0.05316 0.05553 0.05612 0.05674 Eigenvalues --- 0.05847 0.06429 0.06735 0.07037 0.07108 Eigenvalues --- 0.08311 0.08439 0.08512 0.09366 0.12439 Eigenvalues --- 0.14561 0.15343 0.15577 0.15897 0.15962 Eigenvalues --- 0.15996 0.15999 0.16010 0.16011 0.16015 Eigenvalues --- 0.16049 0.16100 0.16224 0.16567 0.17339 Eigenvalues --- 0.18289 0.19504 0.21910 0.22039 0.22538 Eigenvalues --- 0.22918 0.23173 0.23361 0.23977 0.24277 Eigenvalues --- 0.24661 0.24863 0.25028 0.25161 0.25352 Eigenvalues --- 0.25853 0.26409 0.26702 0.27540 0.28470 Eigenvalues --- 0.28892 0.29782 0.30244 0.31880 0.32387 Eigenvalues --- 0.32764 0.33776 0.34507 0.34532 0.34618 Eigenvalues --- 0.34664 0.34949 0.35047 0.35231 0.35352 Eigenvalues --- 0.35492 0.35540 0.35607 0.35649 0.35720 Eigenvalues --- 0.35788 0.36024 0.36074 0.36332 0.36852 Eigenvalues --- 0.39402 0.40790 0.42101 0.42619 0.43148 Eigenvalues --- 0.43663 0.43972 0.45012 0.46106 0.46663 Eigenvalues --- 0.46901 0.47155 0.47641 0.47771 0.48021 Eigenvalues --- 0.48975 0.50070 0.50388 0.52275 0.52356 Eigenvalues --- 0.53479 0.54864 0.56296 0.59892 0.63220 Eigenvalues --- 0.65598 0.66428 1.29711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.39050317D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04051455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 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0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 -0.00002 -0.00002 -2.84316 D6 -0.75740 -0.00000 0.00000 -0.00002 -0.00002 -0.75742 D7 1.35580 0.00000 0.00000 -0.00002 -0.00002 1.35578 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00002 0.00002 -1.02794 D11 1.05839 0.00000 0.00000 0.00002 0.00002 1.05840 D12 3.12152 0.00000 0.00000 0.00002 0.00002 3.12154 D13 1.97335 0.00000 0.00000 0.00003 0.00003 1.97338 D14 -2.22349 0.00000 0.00000 0.00003 0.00003 -2.22346 D15 -0.16036 0.00000 0.00000 0.00003 0.00003 -0.16033 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02901 -0.00000 0.00000 -0.00001 -0.00001 -3.02902 D19 0.11911 0.00000 0.00000 -0.00001 -0.00001 0.11910 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13409 -0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92114 0.00000 0.00000 0.00001 0.00001 -0.92112 D31 1.25054 0.00000 0.00000 0.00001 0.00001 1.25055 D32 -2.98699 0.00000 0.00000 0.00001 0.00001 -2.98698 D33 -2.99194 0.00000 0.00000 0.00001 0.00001 -2.99193 D34 -0.82027 0.00000 0.00000 0.00002 0.00002 -0.82025 D35 1.22539 0.00000 0.00000 0.00001 0.00001 1.22540 D36 1.17489 -0.00000 0.00000 0.00001 0.00001 1.17490 D37 -2.93662 0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89096 -0.00000 0.00000 0.00001 0.00001 -0.89095 D39 1.23017 0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85397 0.00000 0.00000 0.00001 0.00001 -0.85397 D41 -2.96117 0.00000 0.00000 0.00001 0.00001 -2.96116 D42 -2.99822 -0.00000 0.00000 0.00001 0.00001 -2.99821 D43 1.20082 0.00000 0.00000 0.00001 0.00001 1.20083 D44 -0.90638 0.00000 0.00000 0.00001 0.00001 -0.90637 D45 -0.88802 0.00000 0.00000 0.00001 0.00001 -0.88801 D46 -2.97216 0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20383 0.00000 0.00000 0.00001 0.00001 1.20383 D48 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D49 0.06364 0.00000 0.00000 0.00002 0.00002 0.06366 D50 1.14881 0.00000 0.00000 0.00001 0.00001 1.14883 D51 -1.99922 0.00000 0.00000 0.00002 0.00002 -1.99921 D52 -0.96988 0.00000 0.00000 0.00001 0.00001 -0.96987 D53 2.16527 0.00000 0.00000 0.00002 0.00002 2.16528 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07150 D57 -1.07252 -0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 -0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00001 0.00001 1.93000 D64 -1.22226 0.00000 0.00000 0.00002 0.00002 -1.22225 D65 -2.17098 0.00000 0.00000 0.00002 0.00002 -2.17096 D66 0.95996 0.00000 0.00000 0.00002 0.00002 0.95997 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0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 0.00000 0.00000 0.00000 0.00000 -2.92633 D90 0.21689 0.00000 0.00000 0.00000 0.00000 0.21689 D91 0.22993 0.00000 0.00000 0.00001 0.00001 0.22994 D92 -2.91003 0.00000 0.00000 0.00001 0.00001 -2.91003 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.537948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763172 -1.701344 2.596179 2 9 0 -3.549685 -0.999770 1.766539 3 9 0 -6.991870 -0.956866 -1.398956 4 8 0 -0.814839 0.236474 -1.265668 5 7 0 -2.119172 2.019124 0.700675 6 7 0 1.555768 -1.052694 0.249857 7 7 0 -1.848946 2.725752 -0.421607 8 7 0 -3.658739 3.572158 0.623541 9 7 0 8.633149 0.990337 -1.670452 10 6 0 -1.514148 -0.222372 -0.134601 11 6 0 -0.878719 -1.580862 0.288801 12 6 0 -1.367164 0.817514 1.004005 13 6 0 -2.998765 -0.433022 -0.467695 14 6 0 -0.818948 -2.561859 -0.886583 15 6 0 0.489495 -1.408413 0.897802 16 6 0 -3.943045 -0.806064 0.487348 17 6 0 -3.470920 -0.247516 -1.767024 18 6 0 2.659018 -0.984278 1.074833 19 6 0 -5.286141 -0.988378 0.208179 20 6 0 -4.810080 -0.419822 -2.100272 21 6 0 -3.203746 2.529768 1.300547 22 6 0 2.417574 -1.300398 2.383227 23 6 0 -5.695404 -0.787349 -1.100637 24 6 0 3.954068 -0.573986 0.498439 25 6 0 -2.799275 3.644584 -0.421966 26 6 0 5.152253 -0.726566 1.207354 27 6 0 3.990503 -0.017025 -0.785793 28 6 0 6.357683 -0.323861 0.655597 29 6 0 5.190537 0.387180 -1.349120 30 6 0 6.379746 0.236135 -0.627233 31 6 0 7.625945 0.652957 -1.204298 32 1 0 -1.530213 -1.997649 1.061653 33 1 0 -0.313010 1.081599 1.107483 34 1 0 -1.735169 0.429375 1.952600 35 1 0 -0.160315 -2.178869 -1.666841 36 1 0 -1.815099 -2.714643 -1.308525 37 1 0 -0.436397 -3.527078 -0.546719 38 1 0 -1.012727 1.183278 -1.366130 39 1 0 -2.758114 0.033283 -2.532464 40 1 0 -5.983043 -1.274819 0.985324 41 1 0 -5.163986 -0.273383 -3.113408 42 1 0 -3.613072 2.120657 2.212787 43 1 0 3.102486 -1.307226 3.218093 44 1 0 -2.866920 4.390550 -1.200583 45 1 0 5.152763 -1.174191 2.194903 46 1 0 3.064220 0.097108 -1.336120 47 1 0 7.280688 -0.446789 1.210508 48 1 0 5.210198 0.820075 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755342 4.676626 0.000000 4 O 4.599904 4.266376 6.292657 0.000000 5 N 5.073730 3.506588 6.083432 2.957301 0.000000 6 N 2.560114 5.326235 8.705738 3.094923 4.810872 7 N 5.960652 4.643276 6.400512 2.824592 1.353463 8 N 7.159219 4.713901 5.975977 4.773223 2.188179 9 N 9.348039 12.813855 15.748223 9.486656 11.058619 10 C 3.851066 2.891728 5.669524 1.406729 2.467397 11 C 2.834487 3.107320 6.372480 2.392313 3.829917 12 C 3.663058 2.940642 6.368670 2.407091 1.449619 13 C 5.014791 2.369919 4.133588 2.419611 2.855134 14 C 3.920870 4.115349 6.398710 2.823896 5.019500 15 C 1.745048 4.151706 7.838993 3.014555 4.311846 16 C 5.234231 1.352251 3.588344 3.734384 3.369526 17 C 6.251295 3.613607 3.610504 2.745973 3.613090 18 C 2.534346 6.247134 9.962932 4.363010 5.656105 19 C 6.542557 2.333216 2.343797 4.864671 4.395147 20 C 7.400006 4.108183 2.353820 4.133913 4.586365 21 C 5.942845 3.576935 5.813244 4.189455 1.340487 22 C 1.715562 6.006568 10.146948 5.111253 5.867903 23 C 7.497669 3.587469 1.341101 4.989526 4.889831 24 C 3.981617 7.622053 11.115766 5.148922 6.606767 25 C 7.097829 5.188709 6.301246 4.032993 2.089253 26 C 4.705642 8.724165 12.422786 6.530656 7.789042 27 C 4.968937 8.020887 11.039555 4.835892 6.609359 28 C 6.079628 9.992347 13.521555 7.446497 8.794811 29 C 6.287199 9.382027 12.256426 6.007846 7.765098 30 C 6.759446 10.288401 13.446892 7.222856 8.784873 31 C 8.190483 11.681271 14.707479 8.451276 10.023106 32 H 2.775280 2.360274 6.080092 3.304465 4.075739 33 H 3.334540 3.904167 7.419214 2.568640 2.075251 34 H 3.346023 2.317228 6.386509 3.352830 2.059630 35 H 4.387961 4.966508 6.945156 2.534408 5.202441 36 H 4.787585 3.924996 5.467807 3.116320 5.151494 37 H 3.827542 4.629364 7.092709 3.850251 5.928582 38 H 5.212941 4.584264 6.350704 0.972466 2.488883 39 H 6.458434 4.491682 4.493320 2.328600 3.847726 40 H 6.948971 2.570443 2.608374 5.836207 5.085330 41 H 8.352824 5.191097 2.597625 4.752808 5.392004 42 H 5.822902 3.152812 5.825127 4.845607 2.128034 43 H 2.452447 6.815638 11.105670 6.150818 6.683391 44 H 8.043889 6.190762 6.756435 4.633748 3.130107 45 H 4.439305 8.714730 12.667090 7.041151 8.081524 46 H 4.898186 7.387379 10.111367 3.882201 5.891539 47 H 6.780266 10.858727 14.518105 8.493283 9.731292 48 H 7.108247 9.845512 12.366844 6.148324 8.026217 6 7 8 9 10 6 N 0.000000 7 N 5.130263 0.000000 8 N 6.979970 2.254792 0.000000 9 N 7.612547 10.697925 12.767878 0.000000 10 C 3.203378 2.980922 4.424082 10.334270 0.000000 11 C 2.491427 4.471347 5.864654 10.046162 1.558375 12 C 3.551049 2.430197 3.603350 10.353205 1.548997 13 C 4.652166 3.361854 4.203311 11.780237 1.536037 14 C 3.034526 5.407026 6.926113 10.127916 2.553816 15 C 1.297424 4.929550 6.487614 8.869556 2.546986 16 C 5.509462 4.205375 4.389556 12.885799 2.574307 17 C 5.475739 3.644348 4.509987 12.167583 2.548409 18 C 1.379284 6.027055 7.802488 6.864833 4.411184 19 C 6.842339 5.099579 4.859984 14.184188 3.864219 20 C 6.815252 4.634745 4.967961 13.523820 3.842657 21 C 6.049046 2.199934 1.323606 12.300763 3.533931 22 C 2.314160 6.502321 7.984978 7.766154 4.791664 23 C 7.380633 5.253399 5.111369 14.449647 4.328432 24 C 2.458210 6.738674 8.669544 5.389340 5.515956 25 C 6.440665 1.321884 1.355363 11.802714 4.085031 26 C 3.736023 7.974259 9.821072 4.831786 6.818795 27 C 2.841323 6.461782 8.566176 4.832345 5.546838 28 C 4.873829 8.820956 10.747498 3.509325 7.912045 29 C 4.223921 7.475527 9.609638 3.509791 6.841010 30 C 5.069628 8.599526 10.651979 2.595179 7.922530 31 C 6.470769 9.730500 11.798594 1.159993 9.244012 32 H 3.327947 4.961065 5.978738 10.940127 2.140769 33 H 2.963623 2.720377 4.198926 9.367978 2.164681 34 H 3.990756 3.305019 3.917091 10.997418 2.197734 35 H 2.808370 5.334546 7.110494 9.347133 2.829929 36 H 4.068584 5.512319 6.830501 11.091607 2.771296 37 H 3.275032 6.411617 7.883663 10.194434 3.500353 38 H 3.769370 1.992639 4.082513 9.652604 1.934926 39 H 5.246926 3.540013 4.826502 11.463852 2.713403 40 H 7.577858 5.922397 5.387621 15.027214 4.725770 41 H 7.554732 5.218246 5.569446 13.929826 4.711391 42 H 6.374964 3.227742 2.152822 12.896786 3.924984 43 H 3.356717 7.350443 8.732368 7.730776 5.807821 44 H 7.161903 2.101102 2.150388 12.001409 4.923958 45 H 4.091007 8.430872 10.131119 5.633758 7.126027 46 H 2.472406 5.646707 7.817571 5.650010 4.744172 47 H 5.836495 9.801991 11.669084 3.492049 8.899934 48 H 4.856338 7.560034 9.748395 3.492513 7.153999 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528213 0.000000 14 C 1.532140 3.910885 3.075551 0.000000 15 C 1.507525 2.900553 3.870907 2.495294 0.000000 16 C 3.166990 3.088381 1.393891 3.838031 4.492071 17 C 3.567033 3.638500 1.394847 3.628266 4.912623 18 C 3.672784 4.411532 5.890142 4.293269 2.217670 19 C 4.447798 4.387820 2.448942 4.861086 5.831807 20 C 4.744605 4.798042 2.438513 4.689403 6.168570 21 C 4.829768 2.528396 3.456417 6.032865 5.414009 22 C 3.915461 4.551049 6.181976 4.770536 2.436318 23 C 5.075496 5.073339 2.792495 5.193702 6.529354 24 C 4.941010 5.523349 7.021052 5.352719 3.585949 25 C 5.612397 3.475149 4.082739 6.531271 6.171755 26 C 6.160048 6.702860 8.326527 6.588483 4.722505 27 C 5.225865 5.710029 7.008859 5.442165 4.126441 28 C 7.353918 7.816482 9.424268 7.674046 5.972483 29 C 6.587248 6.980389 8.277337 6.710043 5.511135 30 C 7.538296 7.938108 9.403706 7.727692 6.302803 31 C 8.919002 9.261733 10.705438 9.041692 7.719909 32 H 1.093370 2.820469 2.635072 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184143 2.624526 34 H 2.746414 1.088995 2.863255 4.224678 3.072327 35 H 2.167545 4.191445 3.541571 1.090542 2.755586 36 H 2.171109 4.245535 2.704414 1.092563 3.447502 37 H 2.163677 4.706012 4.018103 1.092474 2.726291 38 H 3.224473 2.424242 2.713662 3.780684 3.754853 39 H 3.754613 3.880254 2.130405 3.633738 4.938843 40 H 5.160710 5.067992 3.424296 5.641666 6.474508 41 H 5.625659 5.706050 3.422494 5.392146 7.024240 42 H 4.987951 2.864165 3.752817 6.272095 5.569073 43 H 4.950316 5.421667 7.181541 5.813786 3.495956 44 H 6.467532 4.458258 4.880713 7.254570 7.021162 45 H 6.338563 6.920591 8.607332 6.861670 4.845968 46 H 4.582872 5.062839 6.147762 4.727703 3.726421 47 H 8.289245 8.742222 10.415551 8.629914 6.866062 48 H 7.054414 7.379895 8.513129 7.064606 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630545 6.796698 0.000000 19 C 1.383865 2.783043 7.992287 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512211 4.146647 6.838967 4.231665 4.779744 22 C 6.655539 7.280625 1.367524 8.010956 8.550799 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900530 7.769772 1.475712 9.254050 9.142612 25 C 4.684371 4.172378 7.311616 5.295840 4.835230 26 C 9.124099 9.134305 2.510020 10.489374 10.501551 27 C 8.073701 7.529195 2.484021 9.380172 8.907321 28 C 10.313381 10.123061 3.780481 11.671350 11.503172 29 C 9.392484 8.694729 3.763646 10.680736 10.061203 30 C 10.434964 9.928175 4.269690 11.759688 11.305411 31 C 11.782696 11.147552 5.704853 13.092404 12.514325 32 H 2.751629 3.851068 4.310075 3.981714 4.821291 33 H 4.138235 4.472329 3.619650 5.461280 5.724298 34 H 2.923694 4.160122 4.698699 4.202670 5.157711 35 H 4.564446 3.834092 4.110044 5.586327 4.990232 36 H 3.375794 3.006439 5.356517 4.162753 3.855254 37 H 4.557388 4.631738 4.321673 5.525838 5.585487 38 H 3.997453 2.872386 4.913075 5.045454 4.186739 39 H 3.350795 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865428 8.647407 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413462 4.633287 7.090463 4.060014 5.146780 43 H 7.572822 8.317694 2.212357 8.917977 9.575030 44 H 5.568838 4.711404 8.037555 6.063836 5.265452 45 H 9.262018 9.535381 2.740327 10.627903 10.875470 46 H 7.296747 6.558391 2.673253 8.561055 7.928161 47 H 11.252743 11.158068 4.654798 12.618367 12.535895 48 H 9.717816 8.765448 4.630818 10.952221 10.099610 21 22 23 24 25 21 C 0.000000 22 C 6.887787 0.000000 23 C 4.793465 8.844261 0.000000 24 C 7.842893 2.537896 9.783399 0.000000 25 C 2.091282 7.716052 5.337621 8.015680 0.000000 26 C 8.968563 3.031572 11.090636 1.400532 9.218917 27 C 7.911776 3.763488 9.721591 1.400280 7.722748 28 C 9.999005 4.411665 12.189180 2.421699 10.037907 29 C 9.059547 4.946479 10.951940 2.422017 8.677982 30 C 10.040937 5.207937 12.127691 2.794162 9.793573 31 C 11.272927 6.619143 13.399387 4.229347 10.874147 32 H 4.832731 4.221106 4.846560 5.693976 5.970464 33 H 3.238954 3.841553 6.110558 4.617343 3.884535 34 H 2.644530 4.519163 5.146468 5.957243 4.136236 35 H 6.343431 4.880602 5.735340 4.918561 6.513557 36 H 6.019920 5.791774 4.337563 6.413331 6.495718 37 H 6.910571 4.657021 5.955678 5.393449 7.551920 38 H 3.704695 5.656261 5.087370 5.588707 3.184529 39 H 4.595976 7.261575 3.369160 7.389759 4.182989 40 H 4.722153 8.516170 2.161388 9.973686 6.026389 41 H 5.584191 9.420606 2.144251 9.811968 5.309066 42 H 1.080325 6.935514 4.875591 8.213507 3.150642 43 H 7.626799 1.079885 9.814509 2.942678 8.520635 44 H 3.135540 8.553156 5.900928 8.605764 1.080410 45 H 9.184249 2.744568 11.344293 2.162199 9.659373 46 H 7.221997 4.025509 8.807311 2.146579 6.913815 47 H 10.899145 5.074820 13.184701 3.404353 11.000452 48 H 9.326925 5.884773 11.093194 3.404988 8.707418 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719986 3.720277 2.453950 2.454144 1.435185 32 H 6.803840 6.149328 8.073744 7.527796 8.391041 33 H 5.757477 4.828219 6.832106 6.066807 6.965417 34 H 7.023402 6.362499 8.230665 7.672583 8.517319 35 H 6.212372 4.762259 7.163734 5.942826 7.048789 36 H 7.669817 6.423037 8.738877 7.661715 8.736517 37 H 6.492508 5.654651 7.606950 6.901279 7.786402 38 H 6.948187 5.177821 7.789852 6.254162 7.489439 39 H 8.782797 6.971171 9.663801 8.044041 9.336570 40 H 11.150996 10.207376 12.381703 11.535196 12.558737 41 H 11.193711 9.449243 12.122575 10.524505 11.819409 42 H 9.270841 8.448404 10.383471 9.653789 10.558103 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812756 8.162293 10.524466 8.998425 10.153262 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279799 3.311412 0.000000 34 H 9.881622 2.593500 1.778245 0.000000 35 H 8.298135 3.058454 4.283788 4.731115 0.000000 36 H 10.024216 2.492586 4.743924 4.530582 1.775881 37 H 9.105299 2.474358 4.898113 4.856637 1.774419 38 H 8.656447 4.034876 2.572684 3.479118 3.481532 39 H 10.486978 4.306983 4.508515 4.617262 3.520152 40 H 13.918165 4.511763 6.141408 4.678070 6.461845 41 H 12.964766 5.797287 6.571443 6.157523 5.546184 42 H 11.838332 4.756454 3.632044 2.540601 6.742326 43 H 6.622804 5.156434 4.671914 5.293407 5.938705 44 H 11.138664 6.907502 4.774807 5.187902 7.120419 45 H 4.583630 6.828214 6.012134 7.076280 6.644641 46 H 4.597356 5.589824 4.283235 5.827539 3.960691 47 H 2.675804 8.947586 7.746666 9.088677 8.163809 48 H 2.675812 8.059966 6.517570 8.175652 6.188134 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980064 4.815708 0.000000 39 H 3.152523 4.691452 2.393575 0.000000 40 H 4.970573 6.179410 6.022925 4.948346 0.000000 41 H 4.520222 6.286853 4.733688 2.493945 4.298062 42 H 6.245997 7.042943 4.522071 5.254093 4.318875 43 H 6.830354 5.623633 6.644749 8.319405 9.355915 44 H 7.183436 8.308057 3.708373 4.557579 6.825307 45 H 7.949723 6.655170 7.500125 9.294513 11.201758 46 H 5.631559 5.100216 4.219260 5.944315 9.440564 47 H 9.706803 8.492905 8.836114 10.724638 13.291460 48 H 7.932135 7.348994 6.309564 8.009307 11.863966 41 42 43 44 45 41 H 0.000000 42 H 6.041946 0.000000 43 H 10.463809 7.606559 0.000000 44 H 5.539646 4.166564 9.360724 0.000000 45 H 11.637222 9.364625 2.295267 10.334940 0.000000 46 H 8.426114 7.827881 4.765971 7.323281 4.294920 47 H 13.175593 11.237008 4.714671 11.497268 2.454834 48 H 10.460075 10.014741 6.315969 8.904651 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291440420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870271903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000465 -0.000003394 -0.000002330 2 9 0.000000418 -0.000002277 -0.000000398 3 9 -0.000000364 0.000002000 0.000000449 4 8 -0.000000274 0.000001623 0.000000502 5 7 0.000000090 -0.000000754 0.000003362 6 7 0.000000141 -0.000000432 -0.000001554 7 7 0.000000374 0.000000882 0.000003648 8 7 0.000000389 -0.000001023 0.000005659 9 7 -0.000000474 0.000001929 -0.000000530 10 6 0.000000092 0.000000139 0.000000239 11 6 0.000000137 -0.000000456 -0.000001746 12 6 0.000000299 -0.000001484 0.000001381 13 6 0.000000039 0.000000707 0.000000153 14 6 -0.000000308 0.000001170 -0.000003106 15 6 0.000000113 -0.000001201 -0.000001745 16 6 0.000000146 -0.000000644 0.000000364 17 6 -0.000000642 0.000002473 0.000000246 18 6 0.000000310 -0.000001427 -0.000001747 19 6 -0.000000275 -0.000000172 -0.000000176 20 6 -0.000000455 0.000002849 0.000000735 21 6 -0.000000097 -0.000001469 0.000004242 22 6 0.000000583 -0.000003279 -0.000002247 23 6 -0.000000096 0.000001612 0.000000435 24 6 0.000000148 -0.000000863 -0.000001521 25 6 0.000000009 0.000000342 0.000005882 26 6 0.000000176 -0.000001742 -0.000002095 27 6 -0.000000208 0.000000892 -0.000000782 28 6 0.000000017 -0.000001159 -0.000001611 29 6 -0.000000401 0.000001572 -0.000000583 30 6 -0.000000145 0.000000654 -0.000001090 31 6 0.000000052 0.000001380 -0.000000885 32 1 0.000000164 -0.000001406 -0.000002118 33 1 0.000000342 -0.000001420 0.000001601 34 1 0.000000386 -0.000002568 0.000001134 35 1 -0.000000454 0.000002164 -0.000002696 36 1 -0.000000420 0.000001744 -0.000003059 37 1 -0.000000227 0.000000708 -0.000004429 38 1 -0.000000197 0.000001892 0.000001992 39 1 -0.000000570 0.000003360 0.000000838 40 1 0.000000250 -0.000001181 -0.000000155 41 1 -0.000000707 0.000004218 0.000000999 42 1 0.000000542 -0.000002826 0.000003730 43 1 0.000000738 -0.000004374 -0.000002349 44 1 -0.000000128 0.000001567 0.000006591 45 1 0.000000479 -0.000003075 -0.000002605 46 1 -0.000000270 0.000001648 -0.000000466 47 1 0.000000319 -0.000001831 -0.000002125 48 1 -0.000000503 0.000002932 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 RMS 0.000001812 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 0.000000092 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 138 139 201 DE= 1.77D-11 DEPred=-3.54D-11 R=-5.01D-01 Trust test=-5.01D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00305 0.00365 0.00399 0.00620 0.00661 Eigenvalues --- 0.00909 0.01087 0.01197 0.01497 0.01697 Eigenvalues --- 0.01844 0.01929 0.01994 0.02099 0.02111 Eigenvalues --- 0.02151 0.02165 0.02198 0.02203 0.02206 Eigenvalues --- 0.02215 0.02240 0.02260 0.02267 0.02284 Eigenvalues --- 0.02293 0.02315 0.02334 0.02365 0.02470 Eigenvalues --- 0.02539 0.02738 0.03550 0.04004 0.04820 Eigenvalues --- 0.04985 0.05317 0.05554 0.05612 0.05674 Eigenvalues --- 0.05848 0.06428 0.06738 0.06988 0.07134 Eigenvalues --- 0.08357 0.08436 0.08517 0.09366 0.12431 Eigenvalues --- 0.14567 0.15348 0.15572 0.15896 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16012 0.16016 Eigenvalues --- 0.16048 0.16099 0.16224 0.16574 0.17351 Eigenvalues --- 0.18290 0.19525 0.21912 0.22044 0.22531 Eigenvalues --- 0.22919 0.23164 0.23355 0.23979 0.24302 Eigenvalues --- 0.24665 0.24866 0.25028 0.25154 0.25336 Eigenvalues --- 0.25853 0.26393 0.26702 0.27534 0.28474 Eigenvalues --- 0.28911 0.29788 0.30242 0.31885 0.32394 Eigenvalues --- 0.32760 0.33778 0.34510 0.34542 0.34619 Eigenvalues --- 0.34675 0.34963 0.35048 0.35321 0.35391 Eigenvalues --- 0.35493 0.35543 0.35614 0.35651 0.35722 Eigenvalues --- 0.35789 0.36029 0.36073 0.36350 0.37185 Eigenvalues --- 0.39435 0.40798 0.42156 0.42619 0.43146 Eigenvalues --- 0.43715 0.44000 0.45514 0.46184 0.46665 Eigenvalues --- 0.46902 0.47183 0.47642 0.47779 0.48067 Eigenvalues --- 0.48967 0.50223 0.50427 0.52314 0.52416 Eigenvalues --- 0.53526 0.54876 0.56296 0.59957 0.63195 Eigenvalues --- 0.66366 0.66784 1.29869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-9.59945993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04644376D-03 Quartic linear search produced a step of -0.69858. Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45178 0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 0.00000 1.87494 A3 2.09752 -0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04236 0.00000 -0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10750 0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 -0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 -0.00000 0.00000 0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 0.00000 2.08827 A79 2.09988 0.00000 -0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 -0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09342 0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 -0.00000 0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84316 0.00000 0.00001 0.00001 0.00002 -2.84314 D6 -0.75742 0.00000 0.00001 0.00001 0.00002 -0.75740 D7 1.35578 -0.00000 0.00001 0.00001 0.00002 1.35580 D8 3.03744 -0.00000 -0.00001 -0.00000 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 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0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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 0.000024 0.000004 NO Predicted change in Energy=-2.351767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701308 2.596191 2 9 0 -3.549688 -0.999811 1.766530 3 9 0 -6.991862 -0.956877 -1.398977 4 8 0 -0.814836 0.236490 -1.265649 5 7 0 -2.119190 2.019127 0.700688 6 7 0 1.555773 -1.052689 0.249860 7 7 0 -1.848941 2.725766 -0.421582 8 7 0 -3.658773 3.572142 0.623523 9 7 0 8.633160 0.990295 -1.670477 10 6 0 -1.514151 -0.222365 -0.134589 11 6 0 -0.878715 -1.580852 0.288811 12 6 0 -1.367182 0.817517 1.004023 13 6 0 -2.998764 -0.433022 -0.467693 14 6 0 -0.818943 -2.561848 -0.886573 15 6 0 0.489499 -1.408397 0.897810 16 6 0 -3.943045 -0.806087 0.487340 17 6 0 -3.470916 -0.247495 -1.767020 18 6 0 2.659023 -0.984266 1.074834 19 6 0 -5.286139 -0.988406 0.208163 20 6 0 -4.810073 -0.419804 -2.100276 21 6 0 -3.203787 2.529752 1.300533 22 6 0 2.417580 -1.300370 2.383233 23 6 0 -5.695399 -0.787356 -1.100650 24 6 0 3.954075 -0.573985 0.498435 25 6 0 -2.799280 3.644587 -0.421959 26 6 0 5.152260 -0.726566 1.207349 27 6 0 3.990511 -0.017035 -0.785802 28 6 0 6.357692 -0.323872 0.655587 29 6 0 5.190545 0.387160 -1.349133 30 6 0 6.379755 0.236114 -0.627247 31 6 0 7.625956 0.652925 -1.204318 32 1 0 -1.530205 -1.997643 1.061666 33 1 0 -0.313031 1.081606 1.107514 34 1 0 -1.735197 0.429374 1.952612 35 1 0 -0.160319 -2.178852 -1.666835 36 1 0 -1.815096 -2.714639 -1.308509 37 1 0 -0.436384 -3.527064 -0.546713 38 1 0 -1.012713 1.183298 -1.366098 39 1 0 -2.758109 0.033322 -2.532453 40 1 0 -5.983041 -1.274865 0.985301 41 1 0 -5.163978 -0.273349 -3.113410 42 1 0 -3.613133 2.120632 2.212760 43 1 0 3.102493 -1.307189 3.218098 44 1 0 -2.866914 4.390558 -1.200572 45 1 0 5.152769 -1.174183 2.194902 46 1 0 3.064227 0.097099 -1.336128 47 1 0 7.280697 -0.446801 1.210497 48 1 0 5.210207 0.820047 -2.342824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447611 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599890 4.266376 6.292658 0.000000 5 N 5.073717 3.506613 6.083430 2.957298 0.000000 6 N 2.560114 5.326239 8.705740 3.094921 4.810889 7 N 5.960629 4.643307 6.400531 2.824592 1.353463 8 N 7.159214 4.713929 5.975952 4.773209 2.188179 9 N 9.348039 12.813873 15.748222 9.486661 11.058659 10 C 3.851058 2.891727 5.669524 1.406729 2.467397 11 C 2.834487 3.107307 6.372483 2.392313 3.829918 12 C 3.663046 2.940651 6.368666 2.407091 1.449619 13 C 5.014791 2.369919 4.133588 2.419612 2.855136 14 C 3.920877 4.115322 6.398704 2.823900 5.019499 15 C 1.745048 4.151705 7.838996 3.014548 4.311849 16 C 5.234232 1.352251 3.588345 3.734384 3.369540 17 C 6.251297 3.613608 3.610504 2.745974 3.613077 18 C 2.534346 6.247142 9.962935 4.363004 5.656119 19 C 6.542563 2.333216 2.343797 4.864672 4.395156 20 C 7.400012 4.108183 2.353820 4.133914 4.586354 21 C 5.942845 3.576957 5.813213 4.189443 1.340487 22 C 1.715562 6.006575 10.146955 5.111241 5.867904 23 C 7.497676 3.587469 1.341101 4.989527 4.889830 24 C 3.981616 7.622064 11.115768 5.148919 6.606791 25 C 7.097811 5.188741 6.301252 4.032984 2.089253 26 C 4.705641 8.724176 12.422789 6.530653 7.789064 27 C 4.968937 8.020901 11.039556 4.835895 6.609391 28 C 6.079627 9.992360 13.521557 7.446496 8.794839 29 C 6.287199 9.382043 12.256425 6.007851 7.765134 30 C 6.759446 10.288417 13.446893 7.222859 8.784908 31 C 8.190483 11.681288 14.707479 8.451281 10.023144 32 H 2.775280 2.360257 6.080103 3.304466 4.075739 33 H 3.334515 3.904171 7.419211 2.568643 2.075250 34 H 3.346023 2.317235 6.386499 3.352831 2.059631 35 H 4.387970 4.966483 6.945138 2.534407 5.202439 36 H 4.787589 3.924959 5.467798 3.116331 5.151494 37 H 3.827555 4.629337 7.092708 3.850251 5.928582 38 H 5.212914 4.584274 6.350720 0.972466 2.488877 39 H 6.458435 4.491683 4.493320 2.328601 3.847706 40 H 6.948976 2.570443 2.608375 5.836207 5.085345 41 H 8.352830 5.191097 2.597624 4.752809 5.391987 42 H 5.822914 3.152826 5.825077 4.845594 2.128035 43 H 2.452447 6.815647 11.105678 6.150804 6.683390 44 H 8.043867 6.190796 6.756451 4.633739 3.130106 45 H 4.439304 8.714739 12.667093 7.041145 8.081540 46 H 4.898187 7.387393 10.111367 3.882207 5.891572 47 H 6.780266 10.858740 14.518108 8.493282 9.731319 48 H 7.108247 9.845529 12.366842 6.148332 8.026258 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979985 2.254793 0.000000 9 N 7.612548 10.697945 12.767928 0.000000 10 C 3.203385 2.980927 4.424073 10.334284 0.000000 11 C 2.491427 4.471349 5.864649 10.046163 1.558375 12 C 3.551071 2.430197 3.603350 10.353244 1.548997 13 C 4.652169 3.361869 4.203297 11.780245 1.536037 14 C 3.034521 5.407030 6.926100 10.127906 2.553815 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509465 4.205401 4.389561 12.885810 2.574306 17 C 5.475742 3.644351 4.509947 12.167584 2.548410 18 C 1.379284 6.027051 7.802506 6.864833 4.411188 19 C 6.842341 5.099606 4.859984 14.184196 3.864219 20 C 6.815254 4.634753 4.967918 13.523817 3.842657 21 C 6.049068 2.199934 1.323606 12.300819 3.533921 22 C 2.314160 6.502304 7.984987 7.766154 4.791662 23 C 7.380635 5.253418 5.111344 14.449649 4.328432 24 C 2.458210 6.738678 8.669572 5.389340 5.515963 25 C 6.440671 1.321884 1.355362 11.802744 4.085029 26 C 3.736022 7.974260 9.821102 4.831786 6.818801 27 C 2.841324 6.461796 8.566209 4.832345 5.546849 28 C 4.873829 8.820964 10.747536 3.509326 7.912053 29 C 4.223921 7.475546 9.609678 3.509791 6.841022 30 C 5.069628 8.599541 10.652022 2.595179 7.922541 31 C 6.470770 9.730519 11.798641 1.159993 9.244025 32 H 3.327947 4.961069 5.978735 10.940127 2.140769 33 H 2.963649 2.720370 4.198930 9.368025 2.164682 34 H 3.990785 3.305019 3.917093 10.997465 2.197734 35 H 2.808369 5.334546 7.110475 9.347127 2.829926 36 H 4.068581 5.512331 6.830484 11.091601 2.771297 37 H 3.275019 6.411620 7.883653 10.194411 3.500352 38 H 3.769361 1.992636 4.082500 9.652604 1.934927 39 H 5.246929 3.540003 4.826451 11.463848 2.713404 40 H 7.577860 5.922429 5.387633 15.027224 4.725769 41 H 7.554734 5.218247 5.569391 13.929819 4.711392 42 H 6.374993 3.227742 2.152822 12.896856 3.924972 43 H 3.356717 7.350421 8.732377 7.730775 5.807818 44 H 7.161903 2.101101 2.150388 12.001429 4.923957 45 H 4.091006 8.430868 10.131146 5.633759 7.126030 46 H 2.472408 5.646725 7.817601 5.650009 4.744186 47 H 5.836495 9.801997 11.669123 3.492050 8.899942 48 H 4.856340 7.560059 9.748438 3.492513 7.154014 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528212 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166984 3.088384 1.393891 3.838013 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672784 4.411550 5.890146 4.293266 2.217670 19 C 4.447795 4.387821 2.448942 4.861070 5.831809 20 C 4.744613 4.798035 2.438513 4.689408 6.168574 21 C 4.829763 2.528396 3.456398 6.032852 5.414016 22 C 3.915461 4.551054 6.181977 4.770539 2.436318 23 C 5.075498 5.073335 2.792495 5.193695 6.529357 24 C 4.941010 5.523376 7.021057 5.352714 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160047 6.702885 8.326531 6.588478 4.722505 27 C 5.225866 5.710063 7.008866 5.442157 4.126442 28 C 7.353918 7.816512 9.424273 7.674040 5.972482 29 C 6.587250 6.980426 8.277344 6.710035 5.511136 30 C 7.538297 7.938143 9.403713 7.727684 6.302803 31 C 8.919003 9.261770 10.705445 9.041684 7.719909 32 H 1.093369 2.820465 2.635079 2.149385 2.110276 33 H 2.842350 1.091645 3.462446 4.184147 2.624527 34 H 2.746417 1.088995 2.863251 4.224678 3.072342 35 H 2.167545 4.191447 3.541558 1.090542 2.755589 36 H 2.171109 4.245534 2.704407 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726290 38 H 3.224470 2.424236 2.713673 3.780689 3.754838 39 H 3.754626 3.880245 2.130405 3.633757 4.938848 40 H 5.160704 5.067994 3.424296 5.641644 6.474509 41 H 5.625669 5.706041 3.422494 5.392157 7.024245 42 H 4.987946 2.864166 3.752789 6.272079 5.569087 43 H 4.950316 5.421669 7.181542 5.813790 3.495956 44 H 6.467530 4.458257 4.880720 7.254566 7.021154 45 H 6.338562 6.920609 8.607335 6.861666 4.845966 46 H 4.582875 5.062875 6.147769 4.727696 3.726422 47 H 8.289245 8.742250 10.415556 8.629907 6.866062 48 H 7.054417 7.379935 8.513137 7.064597 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630550 6.796699 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512209 4.146607 6.838992 4.231654 4.779701 22 C 6.655544 7.280627 1.367524 8.010963 8.550802 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900537 7.769773 1.475712 9.254056 9.142613 25 C 4.684391 4.172360 7.311618 5.295860 4.835215 26 C 9.124106 9.134306 2.510020 10.489381 10.501551 27 C 8.073710 7.529195 2.484021 9.380179 8.907320 28 C 10.313389 10.123062 3.780481 11.671357 11.503172 29 C 9.392494 8.694730 3.763646 10.680743 10.061202 30 C 10.434974 9.928176 4.269690 11.759695 11.305410 31 C 11.782707 11.147553 5.704853 13.092412 12.514324 32 H 2.751627 3.851083 4.310074 3.981716 4.821306 33 H 4.138236 4.472325 3.619668 5.461280 5.724294 34 H 2.923693 4.160113 4.698728 4.202665 5.157701 35 H 4.564424 3.834088 4.110046 5.586305 4.990224 36 H 3.375768 3.006454 5.356516 4.162729 3.855263 37 H 4.557373 4.631750 4.321665 5.525825 5.585498 38 H 3.997466 2.872397 4.913057 5.045469 4.186753 39 H 3.350795 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413444 4.633239 7.090501 4.059985 5.146724 43 H 7.572829 8.317695 2.212357 8.917986 9.575033 44 H 5.568862 4.711393 8.037549 6.063863 5.265446 45 H 9.262024 9.535382 2.740326 10.627909 10.875471 46 H 7.296755 6.558392 2.673253 8.561061 7.928160 47 H 11.252751 11.158069 4.654797 12.618374 12.535895 48 H 9.717827 8.765448 4.630818 10.952228 10.099608 21 22 23 24 25 21 C 0.000000 22 C 6.887804 0.000000 23 C 4.793435 8.844266 0.000000 24 C 7.842929 2.537896 9.783401 0.000000 25 C 2.091282 7.716043 5.337625 8.015690 0.000000 26 C 8.968602 3.031572 11.090639 1.400532 9.218927 27 C 7.911817 3.763488 9.721593 1.400280 7.722766 28 C 9.999050 4.411665 12.189183 2.421699 10.037924 29 C 9.059595 4.946478 10.951941 2.422017 8.678007 30 C 10.040986 5.207937 12.127693 2.794163 9.793596 31 C 11.272981 6.619143 13.399389 4.229348 10.874175 32 H 4.832726 4.221106 4.846570 5.693975 5.970465 33 H 3.238960 3.841549 6.110556 4.617375 3.884533 34 H 2.644533 4.519182 5.146459 5.957279 4.136237 35 H 6.343416 4.880609 5.735324 4.918559 6.513546 36 H 6.019901 5.791775 4.337554 6.413328 6.495717 37 H 6.910562 4.657023 5.955677 5.393435 7.551915 38 H 3.704683 5.656235 5.087385 5.588695 3.184520 39 H 4.595930 7.261574 3.369160 7.389758 4.182955 40 H 4.722154 8.516179 2.161388 9.973693 6.026419 41 H 5.584140 9.420609 2.144251 9.811966 5.309042 42 H 1.080325 6.935546 4.875542 8.213556 3.150641 43 H 7.626817 1.079885 9.814515 2.942677 8.520623 44 H 3.135540 8.553139 5.900941 8.605765 1.080410 45 H 9.184284 2.744568 11.344296 2.162199 9.659379 46 H 7.222035 4.025508 8.807313 2.146580 6.913834 47 H 10.899192 5.074819 13.184704 3.404353 11.000468 48 H 9.326974 5.884772 11.093195 3.404988 8.707447 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453950 2.454144 1.435186 32 H 6.803837 6.149329 8.073743 7.527797 8.391041 33 H 5.757504 4.828263 6.832140 6.066854 6.965460 34 H 7.023438 6.362540 8.230704 7.672627 8.517363 35 H 6.212372 4.762254 7.163732 5.942819 7.048785 36 H 7.669813 6.423033 8.738873 7.661711 8.736512 37 H 6.492494 5.654633 7.606933 6.901258 7.786382 38 H 6.948173 5.177817 7.789842 6.254162 7.489435 39 H 8.782795 6.971169 9.663799 8.044039 9.336568 40 H 11.151003 10.207384 12.381712 11.535205 12.558746 41 H 11.193709 9.449239 12.122572 10.524500 11.819404 42 H 9.270895 8.448455 10.383531 9.653847 10.558165 43 H 2.929468 4.299336 4.257898 5.300036 5.282889 44 H 9.812757 8.162302 10.524472 8.998439 10.153275 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279845 3.311403 0.000000 34 H 9.881668 2.593496 1.778245 0.000000 35 H 8.298129 3.058454 4.283797 4.731119 0.000000 36 H 10.024210 2.492584 4.743926 4.530576 1.775881 37 H 9.105277 2.474360 4.898114 4.856640 1.774419 38 H 8.656446 4.034875 2.572674 3.479113 3.481533 39 H 10.486975 4.307001 4.508510 4.617252 3.520160 40 H 13.918175 4.511761 6.141410 4.678066 6.461820 41 H 12.964760 5.797305 6.571437 6.157511 5.546181 42 H 11.838399 4.756447 3.632054 2.540604 6.742310 43 H 6.622804 5.156434 4.671906 5.293425 5.938712 44 H 11.138681 6.907505 4.774803 5.187903 7.120408 45 H 4.583630 6.828210 6.012151 7.076311 6.644643 46 H 4.597356 5.589827 4.283282 5.827580 3.960684 47 H 2.675805 8.947583 7.746698 9.088716 8.163808 48 H 2.675812 8.059968 6.517622 8.175697 6.188126 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815710 0.000000 39 H 3.152555 4.691473 2.393582 0.000000 40 H 4.970541 6.179391 6.022940 4.948347 0.000000 41 H 4.520240 6.286871 4.733700 2.493945 4.298062 42 H 6.245968 7.042932 4.522058 5.254044 4.318856 43 H 6.830356 5.623637 6.644720 8.319402 9.355926 44 H 7.183439 8.308054 3.708366 4.557549 6.825344 45 H 7.949719 6.655159 7.500107 9.294512 11.201765 46 H 5.631556 5.100198 4.219261 5.944313 9.440571 47 H 9.706798 8.492888 8.836103 10.724636 13.291469 48 H 7.932130 7.348972 6.309570 8.009304 11.863974 41 42 43 44 45 41 H 0.000000 42 H 6.041883 0.000000 43 H 10.463811 7.606595 0.000000 44 H 5.539628 4.166563 9.360704 0.000000 45 H 11.637222 9.364676 2.295268 10.334936 0.000000 46 H 8.426109 7.827926 4.765969 7.323291 4.294920 47 H 13.175590 11.237071 4.714671 11.497273 2.454834 48 H 10.460068 10.014798 6.315967 8.904671 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833773 0.0627178 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9287523350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8866354657 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3053 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1330 231. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 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 0.000000548 -0.000003499 -0.000002318 2 9 0.000000396 -0.000002280 -0.000000396 3 9 -0.000000316 0.000002019 0.000000477 4 8 -0.000000207 0.000001725 0.000000669 5 7 0.000000061 -0.000001086 0.000003097 6 7 0.000000046 -0.000000355 -0.000001555 7 7 0.000000065 0.000000654 0.000004059 8 7 0.000000321 -0.000000908 0.000005618 9 7 -0.000000407 0.000001923 -0.000000549 10 6 -0.000000038 0.000000188 0.000000134 11 6 0.000000032 -0.000000432 -0.000001756 12 6 0.000000388 -0.000001307 0.000001549 13 6 -0.000000083 0.000000790 0.000000221 14 6 -0.000000244 0.000001134 -0.000003078 15 6 0.000000150 -0.000001246 -0.000001839 16 6 0.000000064 -0.000000518 0.000000067 17 6 -0.000000391 0.000002310 0.000000550 18 6 0.000000253 -0.000001517 -0.000001798 19 6 0.000000044 -0.000000176 0.000000033 20 6 -0.000000512 0.000002866 0.000000702 21 6 0.000000338 -0.000001470 0.000004348 22 6 0.000000555 -0.000003234 -0.000002167 23 6 -0.000000284 0.000001575 0.000000343 24 6 0.000000124 -0.000000817 -0.000001537 25 6 0.000000015 0.000000599 0.000005619 26 6 0.000000234 -0.000001780 -0.000002067 27 6 -0.000000186 0.000000905 -0.000000796 28 6 0.000000105 -0.000001096 -0.000001691 29 6 -0.000000341 0.000001571 -0.000000571 30 6 -0.000000159 0.000000612 -0.000001076 31 6 -0.000000102 0.000001390 -0.000000817 32 1 0.000000151 -0.000001391 -0.000002170 33 1 0.000000305 -0.000001437 0.000001676 34 1 0.000000416 -0.000002603 0.000001061 35 1 -0.000000429 0.000002162 -0.000002698 36 1 -0.000000374 0.000001750 -0.000003044 37 1 -0.000000226 0.000000697 -0.000004428 38 1 -0.000000336 0.000001802 0.000001826 39 1 -0.000000565 0.000003395 0.000000809 40 1 0.000000193 -0.000001161 -0.000000186 41 1 -0.000000716 0.000004217 0.000000957 42 1 0.000000534 -0.000002886 0.000003720 43 1 0.000000726 -0.000004358 -0.000002331 44 1 -0.000000130 0.000001617 0.000006561 45 1 0.000000476 -0.000003066 -0.000002602 46 1 -0.000000289 0.000001625 -0.000000463 47 1 0.000000292 -0.000001813 -0.000002144 48 1 -0.000000496 0.000002911 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006561 RMS 0.000001808 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 0.000000043 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 138 139 202 DE= -2.00D-11 DEPred=-2.35D-11 R= 8.51D-01 Trust test= 8.51D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00305 0.00385 0.00399 0.00622 0.00660 Eigenvalues --- 0.00912 0.01091 0.01196 0.01495 0.01696 Eigenvalues --- 0.01840 0.01920 0.01994 0.02099 0.02111 Eigenvalues --- 0.02151 0.02165 0.02198 0.02203 0.02207 Eigenvalues --- 0.02215 0.02240 0.02260 0.02267 0.02284 Eigenvalues --- 0.02294 0.02316 0.02334 0.02364 0.02468 Eigenvalues --- 0.02538 0.02738 0.03546 0.03999 0.04830 Eigenvalues --- 0.04986 0.05318 0.05554 0.05612 0.05675 Eigenvalues --- 0.05847 0.06429 0.06746 0.06995 0.07133 Eigenvalues --- 0.08367 0.08442 0.08517 0.09366 0.12423 Eigenvalues --- 0.14563 0.15351 0.15576 0.15900 0.15962 Eigenvalues --- 0.15996 0.15999 0.16010 0.16011 0.16016 Eigenvalues --- 0.16048 0.16099 0.16224 0.16567 0.17354 Eigenvalues --- 0.18294 0.19536 0.21916 0.22045 0.22527 Eigenvalues --- 0.22919 0.23157 0.23353 0.23978 0.24288 Eigenvalues --- 0.24666 0.24865 0.25028 0.25151 0.25336 Eigenvalues --- 0.25853 0.26388 0.26702 0.27535 0.28462 Eigenvalues --- 0.28911 0.29792 0.30243 0.31885 0.32387 Eigenvalues --- 0.32762 0.33772 0.34510 0.34541 0.34618 Eigenvalues --- 0.34674 0.34964 0.35049 0.35312 0.35379 Eigenvalues --- 0.35493 0.35542 0.35612 0.35650 0.35721 Eigenvalues --- 0.35788 0.36029 0.36073 0.36348 0.37101 Eigenvalues --- 0.39426 0.40797 0.42151 0.42620 0.43149 Eigenvalues --- 0.43695 0.44015 0.45459 0.46171 0.46664 Eigenvalues --- 0.46903 0.47179 0.47642 0.47777 0.48049 Eigenvalues --- 0.48974 0.50216 0.50416 0.52302 0.52410 Eigenvalues --- 0.53516 0.54875 0.56296 0.59977 0.63196 Eigenvalues --- 0.66314 0.66784 1.29876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.21044167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04655580D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 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1.20383 D48 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D49 0.06364 0.00000 0.00000 0.00000 0.00000 0.06364 D50 1.14881 0.00000 0.00000 0.00000 0.00000 1.14881 D51 -1.99922 0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07253 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10828 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02059 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00000 0.00000 1.92999 D64 -1.22226 0.00000 0.00000 0.00000 0.00000 -1.22226 D65 -2.17098 0.00000 0.00000 0.00000 0.00000 -2.17097 D66 0.95996 0.00000 0.00000 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0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.718417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701317 2.596191 2 9 0 -3.549689 -0.999808 1.766530 3 9 0 -6.991860 -0.956869 -1.398980 4 8 0 -0.814833 0.236489 -1.265646 5 7 0 -2.119189 2.019125 0.700688 6 7 0 1.555773 -1.052691 0.249862 7 7 0 -1.848938 2.725765 -0.421581 8 7 0 -3.658772 3.572141 0.623521 9 7 0 8.633154 0.990307 -1.670479 10 6 0 -1.514149 -0.222366 -0.134587 11 6 0 -0.878716 -1.580854 0.288814 12 6 0 -1.367182 0.817516 1.004025 13 6 0 -2.998762 -0.433021 -0.467692 14 6 0 -0.818945 -2.561850 -0.886570 15 6 0 0.489499 -1.408401 0.897812 16 6 0 -3.943044 -0.806083 0.487340 17 6 0 -3.470912 -0.247495 -1.767021 18 6 0 2.659024 -0.984270 1.074835 19 6 0 -5.286139 -0.988400 0.208161 20 6 0 -4.810070 -0.419802 -2.100278 21 6 0 -3.203787 2.529751 1.300532 22 6 0 2.417582 -1.300378 2.383233 23 6 0 -5.695397 -0.787350 -1.100652 24 6 0 3.954074 -0.573987 0.498434 25 6 0 -2.799278 3.644585 -0.421960 26 6 0 5.152260 -0.726563 1.207349 27 6 0 3.990508 -0.017039 -0.785803 28 6 0 6.357690 -0.323866 0.655587 29 6 0 5.190542 0.387159 -1.349135 30 6 0 6.379752 0.236118 -0.627249 31 6 0 7.625951 0.652933 -1.204319 32 1 0 -1.530207 -1.997643 1.061668 33 1 0 -0.313030 1.081605 1.107518 34 1 0 -1.735198 0.429373 1.952613 35 1 0 -0.160317 -2.178857 -1.666831 36 1 0 -1.815097 -2.714638 -1.308508 37 1 0 -0.436389 -3.527068 -0.546709 38 1 0 -1.012712 1.183296 -1.366099 39 1 0 -2.758105 0.033320 -2.532453 40 1 0 -5.983042 -1.274857 0.985300 41 1 0 -5.163973 -0.273347 -3.113412 42 1 0 -3.613135 2.120630 2.212758 43 1 0 3.102496 -1.307200 3.218097 44 1 0 -2.866910 4.390556 -1.200573 45 1 0 5.152770 -1.174178 2.194903 46 1 0 3.064224 0.097091 -1.336130 47 1 0 7.280695 -0.446790 1.210497 48 1 0 5.210202 0.820044 -2.342826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599891 4.266376 6.292658 0.000000 5 N 5.073723 3.506609 6.083425 2.957298 0.000000 6 N 2.560114 5.326239 8.705739 3.094918 4.810888 7 N 5.960634 4.643304 6.400527 2.824591 1.353463 8 N 7.159220 4.713924 5.975944 4.773208 2.188179 9 N 9.348039 12.813870 15.748215 9.486653 11.058652 10 C 3.851061 2.891727 5.669524 1.406729 2.467396 11 C 2.834488 3.107308 6.372483 2.392313 3.829917 12 C 3.663052 2.940649 6.368664 2.407092 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920875 4.115323 6.398704 2.823901 5.019498 15 C 1.745048 4.151706 7.838997 3.014547 4.311850 16 C 5.234236 1.352251 3.588345 3.734384 3.369535 17 C 6.251299 3.613608 3.610504 2.745975 3.613075 18 C 2.534346 6.247143 9.962935 4.363002 5.656120 19 C 6.542567 2.333216 2.343797 4.864672 4.395151 20 C 7.400014 4.108183 2.353820 4.133914 4.586351 21 C 5.942852 3.576952 5.813207 4.189443 1.340487 22 C 1.715562 6.006579 10.146957 5.111240 5.867908 23 C 7.497679 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622064 11.115766 5.148915 6.606790 25 C 7.097817 5.188737 6.301245 4.032983 2.089253 26 C 4.705642 8.724177 12.422787 6.530648 7.789062 27 C 4.968937 8.020899 11.039551 4.835890 6.609389 28 C 6.079628 9.992360 13.521554 7.446490 8.794835 29 C 6.287199 9.382041 12.256419 6.007844 7.765131 30 C 6.759446 10.288415 13.446888 7.222852 8.784904 31 C 8.190483 11.681286 14.707473 8.451273 10.023138 32 H 2.775282 2.360258 6.080103 3.304466 4.075737 33 H 3.334521 3.904169 7.419210 2.568644 2.075251 34 H 3.346030 2.317232 6.386496 3.352830 2.059631 35 H 4.387967 4.966484 6.945140 2.534410 5.202440 36 H 4.787589 3.924960 5.467798 3.116330 5.151491 37 H 3.827552 4.629337 7.092707 3.850253 5.928581 38 H 5.212919 4.584273 6.350716 0.972466 2.488877 39 H 6.458436 4.491683 4.493320 2.328601 3.847705 40 H 6.948981 2.570443 2.608375 5.836207 5.085340 41 H 8.352832 5.191097 2.597624 4.752809 5.391984 42 H 5.822921 3.152820 5.825069 4.845594 2.128035 43 H 2.452447 6.815651 11.105681 6.150804 6.683396 44 H 8.043872 6.190793 6.756444 4.633738 3.130106 45 H 4.439304 8.714741 12.667094 7.041141 8.081538 46 H 4.898186 7.387390 10.111361 3.882201 5.891572 47 H 6.780266 10.858740 14.518106 8.493276 9.731314 48 H 7.108247 9.845525 12.366834 6.148325 8.026254 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979983 2.254792 0.000000 9 N 7.612547 10.697935 12.767919 0.000000 10 C 3.203382 2.980927 4.424072 10.334278 0.000000 11 C 2.491427 4.471348 5.864648 10.046162 1.558375 12 C 3.551070 2.430197 3.603349 10.353238 1.548997 13 C 4.652167 3.361867 4.203294 11.780239 1.536037 14 C 3.034522 5.407030 6.926098 10.127908 2.553815 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509464 4.205398 4.389556 12.885805 2.574306 17 C 5.475739 3.644349 4.509945 12.167576 2.548410 18 C 1.379284 6.027050 7.802506 6.864834 4.411187 19 C 6.842340 5.099602 4.859977 14.184191 3.864219 20 C 6.815252 4.634750 4.967914 13.523809 3.842657 21 C 6.049067 2.199935 1.323606 12.300812 3.533921 22 C 2.314160 6.502307 7.984992 7.766154 4.791663 23 C 7.380634 5.253414 5.111338 14.449642 4.328432 24 C 2.458210 6.738675 8.669570 5.389340 5.515960 25 C 6.440668 1.321884 1.355362 11.802732 4.085028 26 C 3.736022 7.974256 9.821099 4.831787 6.818799 27 C 2.841323 6.461792 8.566206 4.832345 5.546845 28 C 4.873829 8.820957 10.747530 3.509326 7.912049 29 C 4.223921 7.475541 9.609674 3.509791 6.841018 30 C 5.069628 8.599534 10.652016 2.595179 7.922537 31 C 6.470770 9.730510 11.798633 1.159993 9.244020 32 H 3.327947 4.961068 5.978733 10.940127 2.140769 33 H 2.963649 2.720371 4.198929 9.368021 2.164683 34 H 3.990785 3.305019 3.917092 10.997462 2.197734 35 H 2.808367 5.334548 7.110476 9.347126 2.829927 36 H 4.068581 5.512328 6.830480 11.091600 2.771296 37 H 3.275023 6.411620 7.883651 10.194418 3.500352 38 H 3.769361 1.992636 4.082499 9.652597 1.934928 39 H 5.246926 3.540003 4.826451 11.463839 2.713404 40 H 7.577860 5.922424 5.387625 15.027220 4.725769 41 H 7.554732 5.218245 5.569387 13.929810 4.711392 42 H 6.374992 3.227743 2.152822 12.896850 3.924972 43 H 3.356717 7.350426 8.732384 7.730776 5.807819 44 H 7.161900 2.101101 2.150388 12.001415 4.923956 45 H 4.091007 8.430863 10.131143 5.633759 7.126028 46 H 2.472406 5.646724 7.817601 5.650009 4.744181 47 H 5.836495 9.801989 11.669117 3.492051 8.899938 48 H 4.856338 7.560054 9.748433 3.492512 7.154008 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838013 4.492072 17 C 3.567041 3.638492 1.394848 3.628273 4.912626 18 C 3.672784 4.411550 5.890145 4.293266 2.217670 19 C 4.447795 4.387819 2.448942 4.861070 5.831810 20 C 4.744613 4.798034 2.438513 4.689407 6.168574 21 C 4.829763 2.528396 3.456396 6.032851 5.414018 22 C 3.915461 4.551057 6.181979 4.770538 2.436318 23 C 5.075498 5.073333 2.792495 5.193695 6.529357 24 C 4.941010 5.523375 7.021054 5.352714 3.585949 25 C 5.612394 3.475148 4.082739 6.531265 6.171751 26 C 6.160048 6.702883 8.326529 6.588480 4.722505 27 C 5.225865 5.710062 7.008861 5.442156 4.126441 28 C 7.353918 7.816508 9.424270 7.674041 5.972483 29 C 6.587248 6.980423 8.277338 6.710034 5.511135 30 C 7.538296 7.938139 9.403708 7.727684 6.302803 31 C 8.919002 9.261766 10.705440 9.041685 7.719909 32 H 1.093370 2.820464 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184149 2.624530 34 H 2.746416 1.088995 2.863249 4.224677 3.072344 35 H 2.167545 4.191449 3.541559 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713670 3.780689 3.754840 39 H 3.754625 3.880246 2.130405 3.633755 4.938847 40 H 5.160705 5.067992 3.424296 5.641645 6.474510 41 H 5.625669 5.706040 3.422494 5.392156 7.024245 42 H 4.987944 2.864166 3.752786 6.272077 5.569088 43 H 4.950316 5.421674 7.181544 5.813788 3.495957 44 H 6.467529 4.458257 4.880717 7.254565 7.021154 45 H 6.338563 6.920607 8.607334 6.861668 4.845968 46 H 4.582872 5.062874 6.147764 4.727692 3.726421 47 H 8.289245 8.742247 10.415553 8.629910 6.866062 48 H 7.054414 7.379932 8.513130 7.064595 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630551 6.796697 0.000000 19 C 1.383865 2.783043 7.992293 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512203 4.146605 6.838994 4.231648 4.779698 22 C 6.655547 7.280627 1.367524 8.010966 8.550803 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769769 1.475712 9.254055 9.142609 25 C 4.684387 4.172358 7.311618 5.295855 4.835212 26 C 9.124105 9.134302 2.510020 10.489380 10.501548 27 C 8.073707 7.529190 2.484021 9.380175 8.907314 28 C 10.313388 10.123057 3.780481 11.671355 11.503167 29 C 9.392490 8.694723 3.763646 10.680738 10.061195 30 C 10.434971 9.928169 4.269690 11.759692 11.305404 31 C 11.782703 11.147546 5.704853 13.092407 12.514317 32 H 2.751627 3.851082 4.310075 3.981717 4.821305 33 H 4.138235 4.472326 3.619670 5.461279 5.724294 34 H 2.923690 4.160112 4.698730 4.202662 5.157699 35 H 4.564426 3.834088 4.110043 5.586307 4.990225 36 H 3.375769 3.006451 5.356515 4.162729 3.855261 37 H 4.557373 4.631748 4.321667 5.525824 5.585496 38 H 3.997463 2.872394 4.913059 5.045466 4.186749 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647414 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413438 4.633237 7.090504 4.059977 5.146720 43 H 7.572832 8.317696 2.212357 8.917989 9.575034 44 H 5.568858 4.711391 8.037548 6.063858 5.265443 45 H 9.262025 9.535380 2.740327 10.627910 10.875470 46 H 7.296751 6.558385 2.673253 8.561056 7.928153 47 H 11.252750 11.158064 4.654797 12.618373 12.535891 48 H 9.717821 8.765440 4.630818 10.952222 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793429 8.844268 0.000000 24 C 7.842929 2.537896 9.783399 0.000000 25 C 2.091282 7.716047 5.337619 8.015687 0.000000 26 C 8.968600 3.031572 11.090637 1.400532 9.218923 27 C 7.911815 3.763488 9.721588 1.400280 7.722763 28 C 9.999047 4.411665 12.189180 2.421699 10.037917 29 C 9.059592 4.946479 10.951935 2.422017 8.678001 30 C 10.040982 5.207937 12.127688 2.794163 9.793589 31 C 11.272975 6.619143 13.399384 4.229348 10.874165 32 H 4.832724 4.221107 4.846571 5.693976 5.970463 33 H 3.238959 3.841553 6.110555 4.617375 3.884533 34 H 2.644532 4.519187 5.146457 5.957280 4.136236 35 H 6.343417 4.880605 5.735325 4.918557 6.513547 36 H 6.019898 5.791775 4.337554 6.413327 6.495714 37 H 6.910561 4.657023 5.955676 5.393439 7.551915 38 H 3.704683 5.656239 5.087381 5.588694 3.184519 39 H 4.595931 7.261573 3.369160 7.389753 4.182955 40 H 4.722147 8.516182 2.161388 9.973693 6.026412 41 H 5.584137 9.420609 2.144251 9.811962 5.309039 42 H 1.080325 6.935553 4.875536 8.213557 3.150641 43 H 7.626825 1.079885 9.814517 2.942678 8.520629 44 H 3.135540 8.553142 5.900936 8.605762 1.080410 45 H 9.184282 2.744567 11.344296 2.162199 9.659374 46 H 7.222035 4.025509 8.807307 2.146580 6.913833 47 H 10.899187 5.074819 13.184702 3.404353 11.000460 48 H 9.326970 5.884773 11.093187 3.404988 8.707441 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757502 4.828263 6.832137 6.066853 6.965457 34 H 7.023438 6.362541 8.230704 7.672627 8.517362 35 H 6.212371 4.762250 7.163731 5.942816 7.048783 36 H 7.669814 6.423030 8.738873 7.661708 8.736511 37 H 6.492499 5.654635 7.606939 6.901261 7.786387 38 H 6.948171 5.177815 7.789838 6.254157 7.489431 39 H 8.782791 6.971162 9.663793 8.044030 9.336560 40 H 11.151004 10.207381 12.381711 11.535201 12.558744 41 H 11.193706 9.449232 12.122567 10.524492 11.819397 42 H 9.270895 8.448454 10.383529 9.653845 10.558163 43 H 2.929467 4.299337 4.257898 5.300037 5.282889 44 H 9.812751 8.162298 10.524464 8.998432 10.153266 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279841 3.311403 0.000000 34 H 9.881666 2.593494 1.778245 0.000000 35 H 8.298128 3.058454 4.283800 4.731119 0.000000 36 H 10.024210 2.492585 4.743927 4.530574 1.775881 37 H 9.105284 2.474359 4.898117 4.856639 1.774419 38 H 8.656441 4.034876 2.572679 3.479115 3.481535 39 H 10.486967 4.307000 4.508512 4.617252 3.520160 40 H 13.918172 4.511762 6.141408 4.678063 6.461822 41 H 12.964752 5.797305 6.571437 6.157510 5.546182 42 H 11.838395 4.756445 3.632054 2.540604 6.742310 43 H 6.622804 5.156436 4.671911 5.293431 5.938708 44 H 11.138670 6.907503 4.774803 5.187902 7.120409 45 H 4.583630 6.828213 6.012149 7.076312 6.644642 46 H 4.597356 5.589825 4.283285 5.827581 3.960678 47 H 2.675805 8.947586 7.746694 9.088715 8.163807 48 H 2.675812 8.059966 6.517621 8.175696 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152551 4.691471 2.393579 0.000000 40 H 4.970543 6.179391 6.022937 4.948347 0.000000 41 H 4.520238 6.286868 4.733696 2.493945 4.298062 42 H 6.245964 7.042930 4.522058 5.254043 4.318848 43 H 6.830355 5.623636 6.644724 8.319402 9.355930 44 H 7.183436 8.308053 3.708364 4.557549 6.825338 45 H 7.949722 6.655166 7.500106 9.294508 11.201768 46 H 5.631550 5.100197 4.219260 5.944306 9.440567 47 H 9.706800 8.492896 8.836099 10.724630 13.291469 48 H 7.932126 7.348974 6.309565 8.009295 11.863969 41 42 43 44 45 41 H 0.000000 42 H 6.041880 0.000000 43 H 10.463812 7.606603 0.000000 44 H 5.539625 4.166564 9.360709 0.000000 45 H 11.637220 9.364676 2.295266 10.334931 0.000000 46 H 8.426102 7.827927 4.765971 7.323290 4.294920 47 H 13.175585 11.237068 4.714670 11.497263 2.454834 48 H 10.460058 10.014796 6.315969 8.904664 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290348905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869180092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3404 473. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000553 -0.000003436 -0.000002289 2 9 0.000000365 -0.000002263 -0.000000389 3 9 -0.000000386 0.000001977 0.000000446 4 8 -0.000000272 0.000001594 0.000000622 5 7 0.000000218 -0.000000853 0.000003320 6 7 0.000000084 -0.000000455 -0.000001675 7 7 -0.000000055 0.000000508 0.000004153 8 7 0.000000199 -0.000000694 0.000005659 9 7 -0.000000326 0.000001881 -0.000000553 10 6 -0.000000058 0.000000155 0.000000164 11 6 0.000000014 -0.000000377 -0.000001833 12 6 0.000000274 -0.000001289 0.000001491 13 6 -0.000000170 0.000000641 0.000000229 14 6 -0.000000261 0.000001148 -0.000003070 15 6 0.000000180 -0.000001240 -0.000001801 16 6 0.000000172 -0.000000583 -0.000000084 17 6 -0.000000383 0.000002446 0.000000659 18 6 0.000000195 -0.000001528 -0.000001768 19 6 0.000000006 -0.000000180 0.000000019 20 6 -0.000000471 0.000002883 0.000000646 21 6 0.000000482 -0.000001697 0.000004086 22 6 0.000000501 -0.000003217 -0.000002137 23 6 -0.000000222 0.000001576 0.000000442 24 6 0.000000098 -0.000000784 -0.000001554 25 6 0.000000004 0.000000636 0.000005626 26 6 0.000000299 -0.000001748 -0.000002016 27 6 -0.000000174 0.000000902 -0.000000839 28 6 0.000000156 -0.000001105 -0.000001822 29 6 -0.000000272 0.000001638 -0.000000531 30 6 -0.000000106 0.000000618 -0.000001024 31 6 -0.000000311 0.000001350 -0.000000780 32 1 0.000000213 -0.000001375 -0.000002165 33 1 0.000000292 -0.000001480 0.000001624 34 1 0.000000481 -0.000002564 0.000001079 35 1 -0.000000436 0.000002172 -0.000002724 36 1 -0.000000360 0.000001737 -0.000003035 37 1 -0.000000207 0.000000699 -0.000004433 38 1 -0.000000269 0.000001783 0.000001958 39 1 -0.000000592 0.000003383 0.000000791 40 1 0.000000206 -0.000001183 -0.000000183 41 1 -0.000000721 0.000004217 0.000000937 42 1 0.000000577 -0.000002827 0.000003735 43 1 0.000000696 -0.000004345 -0.000002320 44 1 -0.000000153 0.000001635 0.000006563 45 1 0.000000488 -0.000003093 -0.000002626 46 1 -0.000000300 0.000001678 -0.000000448 47 1 0.000000270 -0.000001868 -0.000002158 48 1 -0.000000517 0.000002926 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000043 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 138 139 203 DE= 4.55D-13 DEPred=-2.72D-12 R=-1.67D-01 Trust test=-1.67D-01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00305 0.00340 0.00415 0.00631 0.00661 Eigenvalues --- 0.00903 0.01101 0.01197 0.01501 0.01701 Eigenvalues --- 0.01846 0.01931 0.01993 0.02098 0.02112 Eigenvalues --- 0.02151 0.02165 0.02198 0.02203 0.02207 Eigenvalues --- 0.02215 0.02240 0.02260 0.02267 0.02284 Eigenvalues --- 0.02294 0.02314 0.02332 0.02368 0.02475 Eigenvalues --- 0.02539 0.02737 0.03570 0.04003 0.04818 Eigenvalues --- 0.04994 0.05318 0.05554 0.05612 0.05675 Eigenvalues --- 0.05849 0.06428 0.06772 0.07008 0.07126 Eigenvalues --- 0.08366 0.08447 0.08539 0.09366 0.12438 Eigenvalues --- 0.14567 0.15357 0.15566 0.15900 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16011 0.16016 Eigenvalues --- 0.16049 0.16100 0.16229 0.16573 0.17345 Eigenvalues --- 0.18288 0.19537 0.21914 0.22045 0.22535 Eigenvalues --- 0.22919 0.23169 0.23357 0.23986 0.24279 Eigenvalues --- 0.24665 0.24865 0.25029 0.25154 0.25351 Eigenvalues --- 0.25853 0.26413 0.26703 0.27533 0.28486 Eigenvalues --- 0.28927 0.29801 0.30240 0.31885 0.32383 Eigenvalues --- 0.32757 0.33778 0.34510 0.34543 0.34618 Eigenvalues --- 0.34673 0.34969 0.35049 0.35312 0.35388 Eigenvalues --- 0.35493 0.35542 0.35612 0.35650 0.35721 Eigenvalues --- 0.35789 0.36031 0.36073 0.36348 0.37116 Eigenvalues --- 0.39431 0.40797 0.42152 0.42620 0.43145 Eigenvalues --- 0.43676 0.44020 0.45436 0.46157 0.46670 Eigenvalues --- 0.46906 0.47173 0.47642 0.47776 0.48046 Eigenvalues --- 0.48992 0.50212 0.50407 0.52297 0.52403 Eigenvalues --- 0.53506 0.54875 0.56297 0.60053 0.63190 Eigenvalues --- 0.66313 0.66931 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.28640760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04629094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92579 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 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A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 0.00001 0.00001 -2.84314 D6 -0.75740 -0.00000 0.00000 0.00001 0.00001 -0.75739 D7 1.35579 0.00000 0.00000 0.00001 0.00001 1.35580 D8 3.03743 0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 -0.00000 -0.00000 -1.02796 D11 1.05839 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.20382 D48 -3.07151 -0.00000 0.00000 -0.00001 -0.00001 -3.07151 D49 0.06364 -0.00000 0.00000 -0.00001 -0.00001 0.06364 D50 1.14881 -0.00000 0.00000 -0.00001 -0.00001 1.14881 D51 -1.99922 -0.00000 0.00000 -0.00001 -0.00001 -1.99923 D52 -0.96988 -0.00000 0.00000 -0.00001 -0.00001 -0.96989 D53 2.16527 -0.00000 0.00000 -0.00001 -0.00001 2.16526 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 -0.00000 0.00000 -0.00002 -0.00002 1.92998 D64 -1.22226 -0.00000 0.00000 -0.00001 -0.00001 -1.22227 D65 -2.17097 0.00000 0.00000 -0.00002 -0.00002 -2.17099 D66 0.95996 -0.00000 0.00000 -0.00001 -0.00001 0.95995 D67 -0.10475 0.00000 0.00000 -0.00002 -0.00002 -0.10477 D68 3.02618 -0.00000 0.00000 -0.00001 -0.00001 3.02617 D69 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D70 3.13088 0.00000 0.00000 0.00000 0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13279 D74 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92633 0.00000 0.00000 0.00002 0.00002 -2.92631 D90 0.21689 0.00000 0.00000 0.00002 0.00002 0.21691 D91 0.22993 0.00000 0.00000 0.00002 0.00002 0.22996 D92 -2.91003 0.00000 0.00000 0.00002 0.00002 -2.91001 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.103938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701277 2.596199 2 9 0 -3.549690 -0.999834 1.766522 3 9 0 -6.991856 -0.956892 -1.398993 4 8 0 -0.814835 0.236499 -1.265640 5 7 0 -2.119202 2.019128 0.700695 6 7 0 1.555776 -1.052685 0.249861 7 7 0 -1.848945 2.725773 -0.421569 8 7 0 -3.658788 3.572141 0.623525 9 7 0 8.633170 0.990257 -1.670494 10 6 0 -1.514152 -0.222361 -0.134584 11 6 0 -0.878713 -1.580846 0.288817 12 6 0 -1.367194 0.817519 1.004032 13 6 0 -2.998763 -0.433023 -0.467694 14 6 0 -0.818938 -2.561842 -0.886567 15 6 0 0.489501 -1.408386 0.897815 16 6 0 -3.943044 -0.806101 0.487334 17 6 0 -3.470912 -0.247488 -1.767021 18 6 0 2.659025 -0.984253 1.074837 19 6 0 -5.286137 -0.988425 0.208151 20 6 0 -4.810068 -0.419800 -2.100282 21 6 0 -3.203806 2.529748 1.300534 22 6 0 2.417580 -1.300340 2.383239 23 6 0 -5.695395 -0.787366 -1.100661 24 6 0 3.954078 -0.573980 0.498434 25 6 0 -2.799287 3.644592 -0.421949 26 6 0 5.152264 -0.726572 1.207344 27 6 0 3.990514 -0.017029 -0.785802 28 6 0 6.357697 -0.323889 0.655578 29 6 0 5.190550 0.387156 -1.349138 30 6 0 6.379761 0.236098 -0.627256 31 6 0 7.625964 0.652897 -1.204331 32 1 0 -1.530202 -1.997638 1.061671 33 1 0 -0.313044 1.081611 1.107531 34 1 0 -1.735214 0.429372 1.952617 35 1 0 -0.160313 -2.178846 -1.666829 36 1 0 -1.815090 -2.714634 -1.308504 37 1 0 -0.436378 -3.527058 -0.546706 38 1 0 -1.012713 1.183307 -1.366087 39 1 0 -2.758106 0.033340 -2.532449 40 1 0 -5.983040 -1.274896 0.985285 41 1 0 -5.163971 -0.273338 -3.113415 42 1 0 -3.613158 2.120622 2.212755 43 1 0 3.102492 -1.307149 3.218104 44 1 0 -2.866914 4.390567 -1.200559 45 1 0 5.152773 -1.174191 2.194895 46 1 0 3.064229 0.097113 -1.336125 47 1 0 7.280704 -0.446827 1.210484 48 1 0 5.210212 0.820043 -2.342828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447607 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599881 4.266376 6.292659 0.000000 5 N 5.073703 3.506625 6.083431 2.957298 0.000000 6 N 2.560115 5.326241 8.705740 3.094921 4.810900 7 N 5.960611 4.643321 6.400540 2.824593 1.353463 8 N 7.159201 4.713947 5.975957 4.773209 2.188179 9 N 9.348038 12.813884 15.748223 9.486667 11.058690 10 C 3.851052 2.891727 5.669524 1.406728 2.467397 11 C 2.834488 3.107300 6.372483 2.392313 3.829918 12 C 3.663033 2.940656 6.368664 2.407092 1.449619 13 C 5.014788 2.369919 4.133588 2.419612 2.855136 14 C 3.920883 4.115308 6.398699 2.823903 5.019500 15 C 1.745048 4.151703 7.838997 3.014544 4.311850 16 C 5.234231 1.352251 3.588345 3.734385 3.369546 17 C 6.251297 3.613608 3.610504 2.745974 3.613072 18 C 2.534346 6.247145 9.962935 4.363000 5.656124 19 C 6.542563 2.333216 2.343797 4.864673 4.395162 20 C 7.400012 4.108183 2.353820 4.133915 4.586350 21 C 5.942835 3.576973 5.813211 4.189442 1.340487 22 C 1.715562 6.006576 10.146956 5.111232 5.867897 23 C 7.497677 3.587469 1.341101 4.989527 4.889831 24 C 3.981616 7.622069 11.115769 5.148918 6.606804 25 C 7.097795 5.188758 6.301262 4.032984 2.089253 26 C 4.705641 8.724183 12.422789 6.530653 7.789082 27 C 4.968937 8.020907 11.039555 4.835897 6.609406 28 C 6.079627 9.992369 13.521558 7.446498 8.794862 29 C 6.287199 9.382051 12.256425 6.007854 7.765155 30 C 6.759446 10.288426 13.446893 7.222862 8.784932 31 C 8.190483 11.681298 14.707479 8.451285 10.023172 32 H 2.775282 2.360246 6.080105 3.304466 4.075737 33 H 3.334494 3.904173 7.419211 2.568647 2.075250 34 H 3.346016 2.317237 6.386494 3.352831 2.059631 35 H 4.387974 4.966472 6.945133 2.534412 5.202442 36 H 4.787595 3.924942 5.467791 3.116334 5.151492 37 H 3.827566 4.629320 7.092702 3.850255 5.928582 38 H 5.212900 4.584278 6.350723 0.972466 2.488876 39 H 6.458434 4.491683 4.493319 2.328601 3.847697 40 H 6.948977 2.570444 2.608375 5.836208 5.085354 41 H 8.352831 5.191097 2.597624 4.752809 5.391981 42 H 5.822907 3.152839 5.825068 4.845592 2.128034 43 H 2.452447 6.815648 11.105680 6.150794 6.683380 44 H 8.043849 6.190815 6.756467 4.633740 3.130106 45 H 4.439304 8.714745 12.667093 7.041143 8.081556 46 H 4.898186 7.387398 10.111366 3.882207 5.891582 47 H 6.780266 10.858749 14.518109 8.493283 9.731344 48 H 7.108247 9.845537 12.366842 6.148337 8.026279 6 7 8 9 10 6 N 0.000000 7 N 5.130272 0.000000 8 N 6.979994 2.254793 0.000000 9 N 7.612548 10.697971 12.767963 0.000000 10 C 3.203388 2.980930 4.424075 10.334293 0.000000 11 C 2.491427 4.471350 5.864651 10.046162 1.558375 12 C 3.551083 2.430197 3.603350 10.353270 1.548997 13 C 4.652171 3.361875 4.203300 11.780251 1.536037 14 C 3.034517 5.407034 6.926101 10.127897 2.553816 15 C 1.297424 4.929542 6.487619 8.869557 2.546985 16 C 5.509467 4.205412 4.389573 12.885818 2.574306 17 C 5.475743 3.644352 4.509941 12.167586 2.548410 18 C 1.379284 6.027049 7.802511 6.864833 4.411189 19 C 6.842342 5.099618 4.859996 14.184202 3.864219 20 C 6.815255 4.634756 4.967913 13.523818 3.842657 21 C 6.049080 2.199935 1.323606 12.300856 3.533921 22 C 2.314160 6.502290 7.984981 7.766154 4.791658 23 C 7.380636 5.253426 5.111349 14.449651 4.328432 24 C 2.458210 6.738684 8.669585 5.389340 5.515966 25 C 6.440677 1.321884 1.355362 11.802772 4.085031 26 C 3.736021 7.974270 9.821121 4.831786 6.818805 27 C 2.841325 6.461804 8.566222 4.832345 5.546854 28 C 4.873828 8.820979 10.747561 3.509326 7.912059 29 C 4.223923 7.475561 9.609699 3.509791 6.841029 30 C 5.069628 8.599558 10.652047 2.595179 7.922548 31 C 6.470770 9.730541 11.798672 1.159993 9.244033 32 H 3.327947 4.961070 5.978736 10.940126 2.140769 33 H 2.963664 2.720369 4.198929 9.368058 2.164683 34 H 3.990800 3.305020 3.917093 10.997496 2.197734 35 H 2.808363 5.334552 7.110478 9.347116 2.829927 36 H 4.068577 5.512335 6.830483 11.091591 2.771296 37 H 3.275015 6.411623 7.883653 10.194398 3.500352 38 H 3.769362 1.992637 4.082499 9.652616 1.934927 39 H 5.246931 3.539998 4.826439 11.463848 2.713404 40 H 7.577861 5.922443 5.387651 15.027231 4.725769 41 H 7.554734 5.218247 5.569381 13.929817 4.711392 42 H 6.375007 3.227742 2.152822 12.896895 3.924971 43 H 3.356717 7.350403 8.732366 7.730774 5.807813 44 H 7.161907 2.101101 2.150388 12.001454 4.923959 45 H 4.091003 8.430876 10.131164 5.633759 7.126033 46 H 2.472412 5.646729 7.817609 5.650010 4.744190 47 H 5.836493 9.802014 11.669152 3.492050 8.899948 48 H 4.856341 7.560076 9.748459 3.492513 7.154021 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075543 0.000000 15 C 1.507525 2.900561 3.870909 2.495294 0.000000 16 C 3.166981 3.088386 1.393891 3.838003 4.492071 17 C 3.567045 3.638489 1.394848 3.628278 4.912628 18 C 3.672783 4.411557 5.890146 4.293265 2.217670 19 C 4.447792 4.387821 2.448942 4.861061 5.831809 20 C 4.744616 4.798032 2.438513 4.689410 6.168576 21 C 4.829764 2.528396 3.456397 6.032852 5.414020 22 C 3.915461 4.551050 6.181976 4.770542 2.436318 23 C 5.075499 5.073333 2.792495 5.193691 6.529358 24 C 4.941010 5.523390 7.021059 5.352710 3.585949 25 C 5.612397 3.475148 4.082748 6.531269 6.171750 26 C 6.160045 6.702902 8.326534 6.588471 4.722503 27 C 5.225868 5.710079 7.008868 5.442156 4.126443 28 C 7.353916 7.816532 9.424277 7.674031 5.972482 29 C 6.587251 6.980446 8.277348 6.710031 5.511137 30 C 7.538296 7.938165 9.403717 7.727676 6.302803 31 C 8.919003 9.261795 10.705451 9.041675 7.719909 32 H 1.093369 2.820461 2.635080 2.149384 2.110276 33 H 2.842350 1.091645 3.462446 4.184150 2.624528 34 H 2.746417 1.088995 2.863247 4.224677 3.072348 35 H 2.167545 4.191451 3.541557 1.090542 2.755588 36 H 2.171109 4.245532 2.704403 1.092563 3.447502 37 H 2.163677 4.706013 4.018098 1.092474 2.726291 38 H 3.224470 2.424236 2.713674 3.780692 3.754834 39 H 3.754631 3.880241 2.130405 3.633768 4.938850 40 H 5.160701 5.067996 3.424296 5.641632 6.474509 41 H 5.625673 5.706037 3.422494 5.392162 7.024247 42 H 4.987945 2.864166 3.752784 6.272076 5.569092 43 H 4.950316 5.421662 7.181540 5.813794 3.495957 44 H 6.467532 4.458257 4.880727 7.254571 7.021151 45 H 6.338558 6.920624 8.607337 6.861656 4.845964 46 H 4.582878 5.062887 6.147771 4.727699 3.726425 47 H 8.289242 8.742272 10.415561 8.629896 6.866060 48 H 7.054419 7.379956 8.513141 7.064595 6.144329 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796699 0.000000 19 C 1.383865 2.783044 7.992294 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512216 4.146598 6.839001 4.231660 4.779693 22 C 6.655544 7.280625 1.367524 8.010964 8.550802 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900541 7.769773 1.475712 9.254058 9.142612 25 C 4.684405 4.172360 7.311617 5.295876 4.835218 26 C 9.124110 9.134306 2.510020 10.489384 10.501551 27 C 8.073714 7.529196 2.484021 9.380181 8.907319 28 C 10.313395 10.123062 3.780481 11.671361 11.503172 29 C 9.392499 8.694730 3.763646 10.680746 10.061201 30 C 10.434980 9.928176 4.269690 11.759700 11.305410 31 C 11.782714 11.147554 5.704853 13.092417 12.514324 32 H 2.751624 3.851088 4.310075 3.981715 4.821311 33 H 4.138237 4.472324 3.619676 5.461281 5.724293 34 H 2.923690 4.160108 4.698741 4.202662 5.157695 35 H 4.564417 3.834091 4.110043 5.586297 4.990225 36 H 3.375755 3.006459 5.356514 4.162716 3.855265 37 H 4.557363 4.631754 4.321664 5.525814 5.585500 38 H 3.997469 2.872397 4.913053 5.045473 4.186753 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647415 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413445 4.633227 7.090514 4.059984 5.146710 43 H 7.572829 8.317692 2.212357 8.917987 9.575032 44 H 5.568878 4.711396 8.037545 6.063882 5.265452 45 H 9.262027 9.535382 2.740326 10.627911 10.875471 46 H 7.296758 6.558391 2.673253 8.561063 7.928159 47 H 11.252757 11.158070 4.654797 12.618378 12.535895 48 H 9.717832 8.765449 4.630818 10.952232 10.099607 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793433 8.844267 0.000000 24 C 7.842946 2.537895 9.783402 0.000000 25 C 2.091282 7.716031 5.337635 8.015697 0.000000 26 C 8.968624 3.031573 11.090640 1.400532 9.218939 27 C 7.911834 3.763486 9.721593 1.400280 7.722775 28 C 9.999078 4.411665 12.189184 2.421699 10.037941 29 C 9.059618 4.946477 10.951942 2.422017 8.678022 30 C 10.041015 5.207936 12.127694 2.794162 9.793616 31 C 11.273014 6.619143 13.399391 4.229347 10.874199 32 H 4.832725 4.221107 4.846573 5.693976 5.970466 33 H 3.238960 3.841540 6.110556 4.617392 3.884532 34 H 2.644533 4.519185 5.146454 5.957299 4.136237 35 H 6.343418 4.880610 5.735319 4.918554 6.513551 36 H 6.019897 5.791778 4.337548 6.413324 6.495720 37 H 6.910561 4.657030 5.955672 5.393431 7.551918 38 H 3.704681 5.656223 5.087387 5.588695 3.184520 39 H 4.595918 7.261571 3.369160 7.389756 4.182948 40 H 4.722164 8.516181 2.161388 9.973696 6.026438 41 H 5.584128 9.420608 2.144251 9.811965 5.309040 42 H 1.080325 6.935549 4.875534 8.213577 3.150641 43 H 7.626812 1.079885 9.814516 2.942676 8.520606 44 H 3.135540 8.553123 5.900956 8.605768 1.080410 45 H 9.184306 2.744570 11.344297 2.162199 9.659390 46 H 7.222046 4.025506 8.807313 2.146580 6.913837 47 H 10.899223 5.074821 13.184706 3.404353 11.000489 48 H 9.326997 5.884771 11.093196 3.404988 8.707464 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803836 6.149331 8.073741 7.527798 8.391040 33 H 5.757524 4.828284 6.832165 6.066880 6.965487 34 H 7.023460 6.362560 8.230730 7.672651 8.517389 35 H 6.212363 4.762250 7.163721 5.942814 7.048776 36 H 7.669805 6.423031 8.738864 7.661707 8.736504 37 H 6.492484 5.654631 7.606921 6.901253 7.786372 38 H 6.948175 5.177820 7.789848 6.254168 7.489443 39 H 8.782794 6.971168 9.663798 8.044038 9.336567 40 H 11.151008 10.207387 12.381717 11.535209 12.558751 41 H 11.193708 9.449237 12.122570 10.524497 11.819402 42 H 9.270922 8.448475 10.383563 9.653873 10.558197 43 H 2.929470 4.299333 4.257899 5.300034 5.282888 44 H 9.812764 8.162307 10.524486 8.998450 10.153290 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279876 3.311397 0.000000 34 H 9.881697 2.593490 1.778245 0.000000 35 H 8.298119 3.058454 4.283804 4.731121 0.000000 36 H 10.024201 2.492584 4.743927 4.530570 1.775881 37 H 9.105265 2.474359 4.898116 4.856638 1.774419 38 H 8.656457 4.034875 2.572677 3.479113 3.481538 39 H 10.486975 4.307008 4.508509 4.617247 3.520169 40 H 13.918182 4.511758 6.141411 4.678064 6.461809 41 H 12.964758 5.797312 6.571436 6.157504 5.546185 42 H 11.838435 4.756445 3.632054 2.540605 6.742309 43 H 6.622803 5.156436 4.671893 5.293426 5.938714 44 H 11.138702 6.907507 4.774801 5.187903 7.120414 45 H 4.583630 6.828207 6.012167 7.076332 6.644632 46 H 4.597356 5.589830 4.283300 5.827596 3.960686 47 H 2.675805 8.947581 7.746723 9.088743 8.163795 48 H 2.675812 8.059970 6.517649 8.175721 6.188122 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980084 4.815713 0.000000 39 H 3.152567 4.691485 2.393579 0.000000 40 H 4.970525 6.179376 6.022944 4.948347 0.000000 41 H 4.520247 6.286877 4.733699 2.493945 4.298062 42 H 6.245960 7.042929 4.522056 5.254029 4.318861 43 H 6.830360 5.623646 6.644705 8.319398 9.355929 44 H 7.183444 8.308058 3.708366 4.557543 6.825366 45 H 7.949710 6.655146 7.500108 9.294510 11.201769 46 H 5.631558 5.100201 4.219263 5.944312 9.440574 47 H 9.706787 8.492873 8.836109 10.724635 13.291475 48 H 7.932127 7.348968 6.309579 8.009304 11.863979 41 42 43 44 45 41 H 0.000000 42 H 6.041867 0.000000 43 H 10.463810 7.606595 0.000000 44 H 5.539631 4.166563 9.360682 0.000000 45 H 11.637221 9.364703 2.295275 10.334942 0.000000 46 H 8.426107 7.827940 4.765965 7.323291 4.294920 47 H 13.175588 11.237106 4.714674 11.497289 2.454835 48 H 10.460065 10.014824 6.315964 8.904683 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833774 0.0627177 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9283045172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8861876590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1381 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3038 1919. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000519 -0.000003588 -0.000002433 2 9 0.000000375 -0.000002221 -0.000000309 3 9 -0.000000354 0.000002046 0.000000477 4 8 -0.000000218 0.000001743 0.000000736 5 7 0.000000026 -0.000001009 0.000003082 6 7 -0.000000018 -0.000000305 -0.000001412 7 7 -0.000000065 0.000000615 0.000004034 8 7 0.000000422 -0.000000950 0.000005617 9 7 -0.000000614 0.000001961 -0.000000458 10 6 -0.000000042 0.000000108 0.000000307 11 6 0.000000029 -0.000000351 -0.000001814 12 6 0.000000413 -0.000001391 0.000001485 13 6 -0.000000091 0.000000746 0.000000081 14 6 -0.000000272 0.000001150 -0.000003102 15 6 0.000000142 -0.000001073 -0.000001785 16 6 0.000000145 -0.000000540 0.000000109 17 6 -0.000000418 0.000002367 0.000000544 18 6 0.000000315 -0.000001449 -0.000001778 19 6 -0.000000115 -0.000000087 -0.000000077 20 6 -0.000000524 0.000002791 0.000000729 21 6 0.000000448 -0.000001516 0.000004448 22 6 0.000000619 -0.000003386 -0.000002245 23 6 -0.000000162 0.000001594 0.000000384 24 6 0.000000119 -0.000000892 -0.000001600 25 6 0.000000080 0.000000547 0.000005493 26 6 0.000000195 -0.000001731 -0.000002155 27 6 -0.000000172 0.000000859 -0.000000793 28 6 -0.000000026 -0.000001078 -0.000001645 29 6 -0.000000387 0.000001485 -0.000000512 30 6 -0.000000268 0.000000623 -0.000001028 31 6 0.000000273 0.000001437 -0.000000981 32 1 0.000000176 -0.000001431 -0.000002106 33 1 0.000000290 -0.000001448 0.000001623 34 1 0.000000405 -0.000002543 0.000001074 35 1 -0.000000426 0.000002164 -0.000002708 36 1 -0.000000370 0.000001730 -0.000003058 37 1 -0.000000203 0.000000689 -0.000004461 38 1 -0.000000297 0.000001856 0.000001817 39 1 -0.000000577 0.000003299 0.000000783 40 1 0.000000211 -0.000001112 -0.000000159 41 1 -0.000000695 0.000004183 0.000000959 42 1 0.000000506 -0.000002837 0.000003789 43 1 0.000000750 -0.000004387 -0.000002327 44 1 -0.000000199 0.000001631 0.000006537 45 1 0.000000485 -0.000003064 -0.000002538 46 1 -0.000000273 0.000001592 -0.000000485 47 1 0.000000327 -0.000001766 -0.000002106 48 1 -0.000000485 0.000002938 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000114 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 138 139 204 DE= 7.73D-12 DEPred=-1.10D-11 R=-7.00D-01 Trust test=-7.00D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00304 0.00385 0.00494 0.00633 0.00656 Eigenvalues --- 0.00893 0.01077 0.01195 0.01501 0.01696 Eigenvalues --- 0.01843 0.01933 0.01996 0.02102 0.02111 Eigenvalues --- 0.02151 0.02165 0.02197 0.02204 0.02211 Eigenvalues --- 0.02214 0.02242 0.02259 0.02269 0.02284 Eigenvalues --- 0.02290 0.02313 0.02342 0.02366 0.02469 Eigenvalues --- 0.02545 0.02746 0.03578 0.04002 0.04822 Eigenvalues --- 0.04980 0.05318 0.05554 0.05612 0.05673 Eigenvalues --- 0.05847 0.06429 0.06727 0.07038 0.07116 Eigenvalues --- 0.08316 0.08416 0.08520 0.09366 0.12407 Eigenvalues --- 0.14562 0.15339 0.15605 0.15899 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16011 0.16017 Eigenvalues --- 0.16048 0.16100 0.16225 0.16568 0.17366 Eigenvalues --- 0.18374 0.19522 0.21911 0.22041 0.22540 Eigenvalues --- 0.22919 0.23170 0.23364 0.23978 0.24308 Eigenvalues --- 0.24663 0.24865 0.25028 0.25162 0.25337 Eigenvalues --- 0.25854 0.26398 0.26703 0.27539 0.28482 Eigenvalues --- 0.28892 0.29777 0.30252 0.31885 0.32406 Eigenvalues --- 0.32765 0.33764 0.34510 0.34536 0.34618 Eigenvalues --- 0.34673 0.34951 0.35048 0.35279 0.35363 Eigenvalues --- 0.35492 0.35541 0.35613 0.35650 0.35721 Eigenvalues --- 0.35789 0.36029 0.36074 0.36359 0.37015 Eigenvalues --- 0.39454 0.40794 0.42135 0.42622 0.43162 Eigenvalues --- 0.43718 0.44001 0.45419 0.46168 0.46665 Eigenvalues --- 0.46901 0.47194 0.47643 0.47779 0.48078 Eigenvalues --- 0.48955 0.50200 0.50400 0.52328 0.52414 Eigenvalues --- 0.53546 0.54873 0.56297 0.59954 0.63165 Eigenvalues --- 0.66100 0.66682 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.24916625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04484941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92579 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 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-0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-8.986727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763175 -1.701401 2.596172 2 9 0 -3.549680 -0.999745 1.766552 3 9 0 -6.991879 -0.956818 -1.398927 4 8 0 -0.814835 0.236449 -1.265676 5 7 0 -2.119144 2.019119 0.700659 6 7 0 1.555762 -1.052711 0.249858 7 7 0 -1.848909 2.725742 -0.421624 8 7 0 -3.658713 3.572149 0.623502 9 7 0 8.633119 0.990432 -1.670425 10 6 0 -1.514143 -0.222386 -0.134604 11 6 0 -0.878725 -1.580879 0.288801 12 6 0 -1.367144 0.817506 1.003996 13 6 0 -2.998763 -0.433023 -0.467690 14 6 0 -0.818960 -2.561879 -0.886580 15 6 0 0.489491 -1.408439 0.897802 16 6 0 -3.943043 -0.806044 0.487361 17 6 0 -3.470921 -0.247522 -1.767018 18 6 0 2.659015 -0.984307 1.074831 19 6 0 -5.286143 -0.988341 0.208199 20 6 0 -4.810085 -0.419812 -2.100259 21 6 0 -3.203724 2.529764 1.300519 22 6 0 2.417577 -1.300452 2.383220 23 6 0 -5.695410 -0.787318 -1.100616 24 6 0 3.954061 -0.573997 0.498439 25 6 0 -2.799239 3.644572 -0.421997 26 6 0 5.152247 -0.726567 1.207353 27 6 0 3.990488 -0.017023 -0.785787 28 6 0 6.357672 -0.323838 0.655602 29 6 0 5.190516 0.387207 -1.349108 30 6 0 6.379727 0.236173 -0.627222 31 6 0 7.625920 0.653026 -1.204279 32 1 0 -1.530221 -1.997660 1.061655 33 1 0 -0.312987 1.081583 1.107465 34 1 0 -1.735147 0.429377 1.952595 35 1 0 -0.160328 -2.178894 -1.666840 36 1 0 -1.815113 -2.714660 -1.308520 37 1 0 -0.436414 -3.527100 -0.546715 38 1 0 -1.012714 1.183254 -1.366143 39 1 0 -2.758115 0.033261 -2.532464 40 1 0 -5.983046 -1.274764 0.985351 41 1 0 -5.163994 -0.273377 -3.113394 42 1 0 -3.613059 2.120657 2.212757 43 1 0 3.102492 -1.307294 3.218083 44 1 0 -2.866880 4.390534 -1.200619 45 1 0 5.152763 -1.174201 2.194898 46 1 0 3.064203 0.097103 -1.336113 47 1 0 7.280678 -0.446756 1.210513 48 1 0 5.210171 0.820114 -2.342790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755347 4.676626 0.000000 4 O 4.599918 4.266375 6.292656 0.000000 5 N 5.073757 3.506580 6.083421 2.957298 0.000000 6 N 2.560114 5.326228 8.705738 3.094916 4.810852 7 N 5.960677 4.643273 6.400508 2.824590 1.353463 8 N 7.159249 4.713879 5.975931 4.773210 2.188179 9 N 9.348038 12.813828 15.748208 9.486629 11.058544 10 C 3.851078 2.891728 5.669524 1.406729 2.467394 11 C 2.834488 3.107325 6.372483 2.392313 3.829916 12 C 3.663083 2.940639 6.368666 2.407090 1.449618 13 C 5.014799 2.369919 4.133588 2.419611 2.855130 14 C 3.920859 4.115362 6.398723 2.823893 5.019497 15 C 1.745048 4.151706 7.838994 3.014557 4.311844 16 C 5.234238 1.352251 3.588344 3.734383 3.369518 17 C 6.251301 3.613607 3.610504 2.745973 3.613087 18 C 2.534346 6.247128 9.962931 4.363009 5.656092 19 C 6.542563 2.333216 2.343797 4.864671 4.395136 20 C 7.400011 4.108183 2.353820 4.133912 4.586359 21 C 5.942875 3.576912 5.813207 4.189444 1.340486 22 C 1.715562 6.006569 10.146950 5.111261 5.867913 23 C 7.497674 3.587469 1.341101 4.989525 4.889822 24 C 3.981617 7.622040 11.115762 5.148911 6.606736 25 C 7.097856 5.188697 6.301223 4.032984 2.089254 26 C 4.705643 8.724155 12.422783 6.530646 7.789010 27 C 4.968936 8.020868 11.039545 4.835873 6.609312 28 C 6.079628 9.992331 13.521548 7.446481 8.794765 29 C 6.287198 9.382004 12.256412 6.007822 7.765038 30 C 6.759446 10.288380 13.446881 7.222835 8.784815 31 C 8.190483 11.681247 14.707466 8.451251 10.023037 32 H 2.775280 2.360282 6.080093 3.304465 4.075741 33 H 3.334572 3.904165 7.419210 2.568638 2.075251 34 H 3.346046 2.317225 6.386507 3.352829 2.059631 35 H 4.387953 4.966516 6.945167 2.534402 5.202435 36 H 4.787576 3.925013 5.467824 3.116317 5.151495 37 H 3.827523 4.629379 7.092725 3.850247 5.928581 38 H 5.212961 4.584262 6.350701 0.972466 2.488881 39 H 6.458440 4.491682 4.493320 2.328599 3.847727 40 H 6.948976 2.570443 2.608374 5.836206 5.085318 41 H 8.352828 5.191097 2.597625 4.752806 5.391999 42 H 5.822934 3.152780 5.825079 4.845595 2.128035 43 H 2.452447 6.815639 11.105672 6.150828 6.683407 44 H 8.043916 6.190752 6.756413 4.633740 3.130107 45 H 4.439307 8.714726 12.667091 7.041146 8.081503 46 H 4.898185 7.387358 10.111355 3.882179 5.891492 47 H 6.780267 10.858712 14.518100 8.493268 9.731246 48 H 7.108246 9.845485 12.366827 6.148295 8.026148 6 7 8 9 10 6 N 0.000000 7 N 5.130241 0.000000 8 N 6.979949 2.254792 0.000000 9 N 7.612548 10.697836 12.767791 0.000000 10 C 3.203369 2.980923 4.424070 10.334244 0.000000 11 C 2.491426 4.471347 5.864644 10.046162 1.558375 12 C 3.551030 2.430196 3.603349 10.353148 1.548997 13 C 4.652159 3.361856 4.203288 11.780215 1.536037 14 C 3.034533 5.407024 6.926099 10.127938 2.553816 15 C 1.297424 4.929548 6.487610 8.869557 2.546985 16 C 5.509457 4.205373 4.389527 12.885775 2.574306 17 C 5.475734 3.644352 4.509960 12.167565 2.548409 18 C 1.379284 6.027041 7.802479 6.864834 4.411180 19 C 6.842335 5.099575 4.859946 14.184168 3.864219 20 C 6.815249 4.634748 4.967926 13.523804 3.842657 21 C 6.049027 2.199934 1.323606 12.300687 3.533920 22 C 2.314159 6.502330 7.984995 7.766154 4.791669 23 C 7.380631 5.253398 5.111327 14.449630 4.328432 24 C 2.458209 6.738639 8.669515 5.389341 5.515943 25 C 6.440644 1.321884 1.355363 11.802620 4.085025 26 C 3.736023 7.974221 9.821042 4.831786 6.818784 27 C 2.841320 6.461728 8.566127 4.832346 5.546817 28 C 4.873830 8.820902 10.747451 3.509325 7.912028 29 C 4.223919 7.475458 9.609574 3.509792 6.840985 30 C 5.069628 8.599458 10.651917 2.595179 7.922508 31 C 6.470770 9.730420 11.798517 1.159993 9.243987 32 H 3.327948 4.961068 5.978731 10.940129 2.140769 33 H 2.963600 2.720373 4.198931 9.367913 2.164682 34 H 3.990737 3.305019 3.917092 10.997363 2.197734 35 H 2.808378 5.334540 7.110475 9.347157 2.829927 36 H 4.068589 5.512322 6.830486 11.091628 2.771298 37 H 3.275042 6.411615 7.883651 10.194471 3.500353 38 H 3.769359 1.992638 4.082501 9.652557 1.934927 39 H 5.246922 3.540021 4.826481 11.463834 2.713403 40 H 7.577855 5.922391 5.387581 15.027193 4.725769 41 H 7.554730 5.218249 5.569410 13.929813 4.711391 42 H 6.374947 3.227742 2.152822 12.896719 3.924971 43 H 3.356716 7.350457 8.732394 7.730775 5.807827 44 H 7.161882 2.101102 2.150388 12.001307 4.923953 45 H 4.091009 8.430846 10.131103 5.633758 7.126021 46 H 2.472402 5.646654 7.817521 5.650010 4.744150 47 H 5.836497 9.801937 11.669038 3.492049 8.899919 48 H 4.856336 7.559954 9.748317 3.492514 7.153970 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526740 2.528213 0.000000 14 C 1.532140 3.910885 3.075555 0.000000 15 C 1.507525 2.900551 3.870906 2.495293 0.000000 16 C 3.166993 3.088379 1.393891 3.838042 4.492071 17 C 3.567032 3.638500 1.394847 3.628266 4.912622 18 C 3.672784 4.411519 5.890138 4.293271 2.217670 19 C 4.447801 4.387817 2.448942 4.861099 5.831808 20 C 4.744605 4.798041 2.438513 4.689408 6.168570 21 C 4.829760 2.528395 3.456396 6.032854 5.414006 22 C 3.915461 4.551057 6.181978 4.770531 2.436318 23 C 5.075498 5.073336 2.792495 5.193712 6.529354 24 C 4.941009 5.523322 7.021042 5.352727 3.585948 25 C 5.612392 3.475148 4.082729 6.531262 6.171752 26 C 6.160050 6.702834 8.326518 6.588494 4.722507 27 C 5.225861 5.709990 7.008842 5.442173 4.126438 28 C 7.353919 7.816445 9.424254 7.674060 5.972484 29 C 6.587245 6.980341 8.277316 6.710056 5.511133 30 C 7.538295 7.938062 9.403688 7.727707 6.302803 31 C 8.919002 9.261681 10.705417 9.041712 7.719909 32 H 1.093370 2.820474 2.635071 2.149385 2.110276 33 H 2.842354 1.091645 3.462446 4.184142 2.624526 34 H 2.746416 1.088995 2.863256 4.224681 3.072323 35 H 2.167545 4.191441 3.541573 1.090542 2.755586 36 H 2.171110 4.245539 2.704420 1.092563 3.447502 37 H 2.163678 4.706013 4.018107 1.092474 2.726290 38 H 3.224473 2.424242 2.713662 3.780681 3.754855 39 H 3.754610 3.880256 2.130405 3.633732 4.938843 40 H 5.160716 5.067987 3.424296 5.641682 6.474509 41 H 5.625658 5.706049 3.422494 5.392148 7.024240 42 H 4.987941 2.864165 3.752790 6.272083 5.569070 43 H 4.950316 5.421679 7.181544 5.813780 3.495956 44 H 6.467527 4.458258 4.880704 7.254560 7.021159 45 H 6.338568 6.920573 8.607328 6.861679 4.845971 46 H 4.582865 5.062798 6.147744 4.727709 3.726416 47 H 8.289248 8.742186 10.415539 8.629929 6.866064 48 H 7.054409 7.379841 8.513104 7.064620 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630541 6.796696 0.000000 19 C 1.383865 2.783043 7.992284 0.000000 20 C 2.756213 1.390717 8.135558 2.424631 0.000000 21 C 3.512183 4.146624 6.838958 4.231630 4.779716 22 C 6.655540 7.280628 1.367524 8.010958 8.550802 23 C 2.364912 2.384077 8.635265 1.385968 1.384972 24 C 7.900520 7.769764 1.475712 9.254042 9.142606 25 C 4.684357 4.172366 7.311604 5.295821 4.835213 26 C 9.124090 9.134298 2.510020 10.489368 10.501546 27 C 8.073685 7.529181 2.484021 9.380158 8.907310 28 C 10.313368 10.123050 3.780481 11.671339 11.503163 29 C 9.392463 8.694712 3.763646 10.680718 10.061189 30 C 10.434946 9.928160 4.269690 11.759672 11.305399 31 C 11.782675 11.147535 5.704853 13.092386 12.514311 32 H 2.751631 3.851064 4.310076 3.981716 4.821288 33 H 4.138233 4.472328 3.619636 5.461277 5.724297 34 H 2.923693 4.160123 4.698684 4.202668 5.157712 35 H 4.564453 3.834092 4.110047 5.586338 4.990237 36 H 3.375809 3.006441 5.356519 4.162772 3.855260 37 H 4.557401 4.631738 4.321676 5.525854 5.585493 38 H 3.997451 2.872387 4.913071 5.045452 4.186738 39 H 3.350795 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865428 8.647404 1.082440 3.409952 41 H 3.839256 2.163306 8.902029 3.399864 1.083115 42 H 3.413424 4.633259 7.090457 4.059968 5.146743 43 H 7.572824 8.317699 2.212357 8.917979 9.575033 44 H 5.568826 4.711394 8.037543 6.063819 5.265437 45 H 9.262015 9.535379 2.740327 10.627902 10.875469 46 H 7.296728 6.558376 2.673252 8.561039 7.928148 47 H 11.252731 11.158058 4.654797 12.618357 12.535887 48 H 9.717792 8.765427 4.630817 10.952200 10.099592 21 22 23 24 25 21 C 0.000000 22 C 6.887803 0.000000 23 C 4.793430 8.844263 0.000000 24 C 7.842866 2.537896 9.783393 0.000000 25 C 2.091283 7.716066 5.337600 8.015646 0.000000 26 C 8.968536 3.031572 11.090631 1.400531 9.218882 27 C 7.911731 3.763489 9.721579 1.400280 7.722695 28 C 9.998963 4.411665 12.189171 2.421699 10.037854 29 C 9.059489 4.946479 10.951924 2.422017 8.677912 30 C 10.040881 5.207937 12.127678 2.794163 9.793504 31 C 11.272859 6.619144 13.399372 4.229348 10.874064 32 H 4.832725 4.221107 4.846560 5.693977 5.970461 33 H 3.238959 3.841565 6.110556 4.617311 3.884535 34 H 2.644531 4.519167 5.146467 5.957215 4.136237 35 H 6.343417 4.880598 5.735350 4.918569 6.513543 36 H 6.019909 5.791769 4.337578 6.413338 6.495710 37 H 6.910563 4.657010 5.955691 5.393462 7.551912 38 H 3.704686 5.656272 5.087367 5.588689 3.184520 39 H 4.595960 7.261579 3.369160 7.389752 4.182981 40 H 4.722117 8.516171 2.161388 9.973678 6.026369 41 H 5.584163 9.420609 2.144251 9.811964 5.309049 42 H 1.080325 6.935533 4.875546 8.213485 3.150642 43 H 7.626823 1.079885 9.814511 2.942679 8.520657 44 H 3.135541 8.553169 5.900909 8.605731 1.080410 45 H 9.184234 2.744567 11.344292 2.162199 9.659351 46 H 7.221952 4.025509 8.807298 2.146579 6.913762 47 H 10.899104 5.074819 13.184694 3.404353 11.000399 48 H 9.326856 5.884773 11.093175 3.404988 8.707334 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788421 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803844 6.149325 8.073748 7.527794 8.391042 33 H 5.757445 4.828172 6.832063 6.066750 6.965363 34 H 7.023375 6.362461 8.230628 7.672538 8.517275 35 H 6.212382 4.762270 7.163748 5.942841 7.048806 36 H 7.669826 6.423044 8.738891 7.661727 8.736531 37 H 6.492524 5.654667 7.606974 6.901302 7.786429 38 H 6.948169 5.177790 7.789824 6.254122 7.489402 39 H 8.782790 6.971159 9.663791 8.044026 9.336556 40 H 11.150990 10.207362 12.381693 11.535178 12.558721 41 H 11.193707 9.449234 12.122568 10.524493 11.819399 42 H 9.270821 8.448365 10.383436 9.653738 10.558055 43 H 2.929467 4.299339 4.257897 5.300039 5.282890 44 H 9.812719 8.162239 10.524410 8.998350 10.153189 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279739 3.311419 0.000000 34 H 9.881571 2.593507 1.778245 0.000000 35 H 8.298155 3.058454 4.283782 4.731114 0.000000 36 H 10.024234 2.492586 4.743925 4.530589 1.775881 37 H 9.105332 2.474360 4.898112 4.856642 1.774419 38 H 8.656404 4.034877 2.572682 3.479118 3.481526 39 H 10.486962 4.306978 4.508516 4.617264 3.520147 40 H 13.918147 4.511768 6.141405 4.678066 6.461859 41 H 12.964754 5.797283 6.571441 6.157524 5.546187 42 H 11.838273 4.756446 3.632054 2.540603 6.742312 43 H 6.622805 5.156435 4.671931 5.293415 5.938700 44 H 11.138574 6.907500 4.774806 5.187903 7.120405 45 H 4.583630 6.828221 6.012113 7.076262 6.644649 46 H 4.597357 5.589818 4.283187 5.827501 3.960700 47 H 2.675805 8.947592 7.746624 9.088641 8.163824 48 H 2.675812 8.059962 6.517508 8.175601 6.188151 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980063 4.815705 0.000000 39 H 3.152516 4.691446 2.393578 0.000000 40 H 4.970595 6.179431 6.022921 4.948346 0.000000 41 H 4.520225 6.286856 4.733686 2.493944 4.298062 42 H 6.245982 7.042934 4.522062 5.254072 4.318825 43 H 6.830348 5.623620 6.644763 8.319411 9.355916 44 H 7.183427 8.308049 3.708365 4.557572 6.825288 45 H 7.949733 6.655185 7.500115 9.294510 11.201758 46 H 5.631563 5.100227 4.219227 5.944302 9.440548 47 H 9.706818 8.492931 8.836087 10.724628 13.291451 48 H 7.932147 7.349019 6.309517 8.009288 11.863943 41 42 43 44 45 41 H 0.000000 42 H 6.041911 0.000000 43 H 10.463813 7.606586 0.000000 44 H 5.539630 4.166564 9.360746 0.000000 45 H 11.637222 9.364617 2.295263 10.334916 0.000000 46 H 8.426103 7.827840 4.765973 7.323227 4.294920 47 H 13.175586 11.236974 4.714669 11.497211 2.454834 48 H 10.460060 10.014680 6.315971 8.904561 4.956935 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627184 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9309890071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8888720789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000004 0.000005 Rot= 1.000000 -0.000003 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2444 948. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000450 -0.000003350 -0.000002260 2 9 0.000000402 -0.000002272 -0.000000527 3 9 -0.000000361 0.000001971 0.000000428 4 8 -0.000000233 0.000001409 0.000000316 5 7 0.000000250 -0.000000641 0.000003451 6 7 0.000000098 -0.000000165 -0.000001647 7 7 0.000000453 0.000000807 0.000003345 8 7 0.000000340 -0.000000753 0.000005796 9 7 -0.000000239 0.000001939 -0.000000695 10 6 0.000000281 0.000000163 0.000000048 11 6 0.000000209 -0.000000485 -0.000001612 12 6 0.000000264 -0.000001432 0.000001416 13 6 -0.000000033 0.000000658 0.000000196 14 6 -0.000000302 0.000001125 -0.000003137 15 6 0.000000263 -0.000001540 -0.000001811 16 6 0.000000018 -0.000000701 0.000000471 17 6 -0.000000741 0.000002480 0.000000174 18 6 0.000000089 -0.000001641 -0.000001918 19 6 -0.000000165 -0.000000174 -0.000000101 20 6 -0.000000435 0.000002882 0.000000708 21 6 -0.000000279 -0.000001354 0.000004047 22 6 0.000000545 -0.000003150 -0.000002049 23 6 -0.000000109 0.000001623 0.000000407 24 6 0.000000161 -0.000000754 -0.000001420 25 6 -0.000000209 0.000000215 0.000006238 26 6 0.000000336 -0.000001716 -0.000001897 27 6 -0.000000244 0.000000909 -0.000000988 28 6 0.000000171 -0.000001206 -0.000001558 29 6 -0.000000333 0.000001691 -0.000000613 30 6 -0.000000058 0.000000679 -0.000001208 31 6 -0.000000398 0.000001288 -0.000000571 32 1 0.000000211 -0.000001312 -0.000002221 33 1 0.000000313 -0.000001448 0.000001632 34 1 0.000000393 -0.000002625 0.000001178 35 1 -0.000000458 0.000002172 -0.000002681 36 1 -0.000000434 0.000001789 -0.000003024 37 1 -0.000000272 0.000000736 -0.000004380 38 1 -0.000000217 0.000001897 0.000002139 39 1 -0.000000516 0.000003363 0.000000846 40 1 0.000000248 -0.000001208 -0.000000160 41 1 -0.000000734 0.000004209 0.000000979 42 1 0.000000627 -0.000002778 0.000003714 43 1 0.000000714 -0.000004395 -0.000002342 44 1 -0.000000051 0.000001506 0.000006624 45 1 0.000000489 -0.000003070 -0.000002726 46 1 -0.000000253 0.000001658 -0.000000427 47 1 0.000000281 -0.000001878 -0.000002152 48 1 -0.000000530 0.000002881 -0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006624 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000112 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 138 139 205 DE= -2.05D-11 DEPred=-8.99D-11 R= 2.28D-01 Trust test= 2.28D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00305 0.00375 0.00462 0.00620 0.00661 Eigenvalues --- 0.00895 0.01077 0.01197 0.01516 0.01719 Eigenvalues --- 0.01845 0.01930 0.01995 0.02102 0.02111 Eigenvalues --- 0.02151 0.02165 0.02198 0.02204 0.02212 Eigenvalues --- 0.02215 0.02242 0.02260 0.02270 0.02284 Eigenvalues --- 0.02294 0.02315 0.02342 0.02366 0.02478 Eigenvalues --- 0.02543 0.02744 0.03608 0.04005 0.04810 Eigenvalues --- 0.04981 0.05319 0.05555 0.05612 0.05674 Eigenvalues --- 0.05847 0.06429 0.06731 0.07004 0.07132 Eigenvalues --- 0.08373 0.08458 0.08529 0.09367 0.12425 Eigenvalues --- 0.14564 0.15357 0.15595 0.15891 0.15962 Eigenvalues --- 0.15997 0.16000 0.16010 0.16013 0.16018 Eigenvalues --- 0.16049 0.16099 0.16221 0.16597 0.17359 Eigenvalues --- 0.18373 0.19533 0.21913 0.22046 0.22540 Eigenvalues --- 0.22919 0.23173 0.23367 0.23984 0.24319 Eigenvalues --- 0.24667 0.24866 0.25030 0.25158 0.25327 Eigenvalues --- 0.25855 0.26384 0.26703 0.27540 0.28485 Eigenvalues --- 0.28935 0.29799 0.30249 0.31882 0.32411 Eigenvalues --- 0.32770 0.33805 0.34510 0.34546 0.34619 Eigenvalues --- 0.34677 0.34970 0.35050 0.35338 0.35434 Eigenvalues --- 0.35495 0.35545 0.35623 0.35650 0.35721 Eigenvalues --- 0.35788 0.36029 0.36073 0.36355 0.37473 Eigenvalues --- 0.39446 0.40794 0.42183 0.42622 0.43149 Eigenvalues --- 0.43710 0.44018 0.45676 0.46215 0.46686 Eigenvalues --- 0.46912 0.47215 0.47647 0.47784 0.48102 Eigenvalues --- 0.48954 0.50298 0.50491 0.52338 0.52427 Eigenvalues --- 0.53562 0.54875 0.56297 0.59938 0.63264 Eigenvalues --- 0.66459 0.67176 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.52359975D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04707040D-03 Quartic linear search produced a step of -0.47030. Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 0.00000 -0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87494 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0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.446059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701340 2.596186 2 9 0 -3.549687 -0.999790 1.766537 3 9 0 -6.991867 -0.956852 -1.398962 4 8 0 -0.814833 0.236473 -1.265656 5 7 0 -2.119174 2.019123 0.700677 6 7 0 1.555770 -1.052699 0.249860 7 7 0 -1.848927 2.725756 -0.421598 8 7 0 -3.658748 3.572147 0.623514 9 7 0 8.633142 0.990352 -1.670460 10 6 0 -1.514147 -0.222374 -0.134593 11 6 0 -0.878719 -1.580863 0.288810 12 6 0 -1.367170 0.817511 1.004015 13 6 0 -2.998763 -0.433023 -0.467692 14 6 0 -0.818951 -2.561861 -0.886573 15 6 0 0.489497 -1.408414 0.897809 16 6 0 -3.943044 -0.806072 0.487347 17 6 0 -3.470916 -0.247505 -1.767020 18 6 0 2.659021 -0.984283 1.074833 19 6 0 -5.286141 -0.988382 0.208174 20 6 0 -4.810076 -0.419806 -2.100271 21 6 0 -3.203764 2.529758 1.300527 22 6 0 2.417580 -1.300399 2.383229 23 6 0 -5.695402 -0.787340 -1.100640 24 6 0 3.954070 -0.573991 0.498436 25 6 0 -2.799262 3.644582 -0.421973 26 6 0 5.152256 -0.726569 1.207349 27 6 0 3.990501 -0.017029 -0.785796 28 6 0 6.357684 -0.323860 0.655590 29 6 0 5.190533 0.387180 -1.349124 30 6 0 6.379743 0.236137 -0.627239 31 6 0 7.625941 0.652966 -1.204305 32 1 0 -1.530211 -1.997649 1.061665 33 1 0 -0.313017 1.081596 1.107502 34 1 0 -1.735184 0.429374 1.952606 35 1 0 -0.160322 -2.178871 -1.666834 36 1 0 -1.815104 -2.714646 -1.308511 37 1 0 -0.436400 -3.527080 -0.546710 38 1 0 -1.012710 1.183281 -1.366112 39 1 0 -2.758109 0.033299 -2.532457 40 1 0 -5.983044 -1.274828 0.985317 41 1 0 -5.163981 -0.273358 -3.113406 42 1 0 -3.613107 2.120643 2.212758 43 1 0 3.102494 -1.307225 3.218093 44 1 0 -2.866895 4.390550 -1.200590 45 1 0 5.152769 -1.174194 2.194897 46 1 0 3.064216 0.097103 -1.336121 47 1 0 7.280690 -0.446786 1.210500 48 1 0 5.210191 0.820076 -2.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073731 3.506602 6.083425 2.957298 0.000000 6 N 2.560114 5.326236 8.705739 3.094918 4.810877 7 N 5.960645 4.643297 6.400521 2.824590 1.353463 8 N 7.159227 4.713916 5.975946 4.773210 2.188179 9 N 9.348038 12.813857 15.748213 9.486645 11.058614 10 C 3.851065 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107313 6.372484 2.392313 3.829917 12 C 3.663059 2.940646 6.368664 2.407091 1.449619 13 C 5.014794 2.369919 4.133587 2.419612 2.855133 14 C 3.920871 4.115334 6.398710 2.823898 5.019498 15 C 1.745048 4.151706 7.838997 3.014550 4.311848 16 C 5.234236 1.352251 3.588345 3.734384 3.369532 17 C 6.251299 3.613608 3.610504 2.745974 3.613079 18 C 2.534346 6.247139 9.962934 4.363003 5.656110 19 C 6.542565 2.333216 2.343797 4.864672 4.395148 20 C 7.400013 4.108183 2.353820 4.133914 4.586354 21 C 5.942857 3.576945 5.813211 4.189444 1.340487 22 C 1.715562 6.006575 10.146954 5.111246 5.867908 23 C 7.497677 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622056 11.115765 5.148913 6.606771 25 C 7.097826 5.188728 6.301241 4.032984 2.089253 26 C 4.705642 8.724170 12.422786 6.530648 7.789046 27 C 4.968936 8.020889 11.039550 4.835883 6.609360 28 C 6.079628 9.992351 13.521553 7.446487 8.794813 29 C 6.287199 9.382029 12.256418 6.007837 7.765097 30 C 6.759446 10.288404 13.446886 7.222847 8.784873 31 C 8.190483 11.681273 14.707471 8.451266 10.023103 32 H 2.775281 2.360265 6.080101 3.304466 4.075740 33 H 3.334533 3.904168 7.419210 2.568644 2.075251 34 H 3.346034 2.317229 6.386498 3.352830 2.059631 35 H 4.387963 4.966494 6.945150 2.534407 5.202439 36 H 4.787586 3.924975 5.467806 3.116325 5.151491 37 H 3.827546 4.629348 7.092712 3.850251 5.928581 38 H 5.212928 4.584270 6.350714 0.972466 2.488877 39 H 6.458436 4.491683 4.493320 2.328601 3.847712 40 H 6.948979 2.570443 2.608375 5.836207 5.085335 41 H 8.352830 5.191097 2.597624 4.752809 5.391989 42 H 5.822924 3.152814 5.825077 4.845596 2.128035 43 H 2.452447 6.815646 11.105678 6.150810 6.683396 44 H 8.043883 6.190784 6.756438 4.633739 3.130106 45 H 4.439305 8.714737 12.667093 7.041143 8.081529 46 H 4.898185 7.387379 10.111359 3.882192 5.891540 47 H 6.780267 10.858732 14.518104 8.493274 9.731293 48 H 7.108246 9.845512 12.366832 6.148314 8.026214 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979973 2.254792 0.000000 9 N 7.612548 10.697900 12.767872 0.000000 10 C 3.203378 2.980926 4.424074 10.334267 0.000000 11 C 2.491427 4.471348 5.864649 10.046162 1.558375 12 C 3.551058 2.430197 3.603350 10.353209 1.548997 13 C 4.652165 3.361864 4.203296 11.780231 1.536037 14 C 3.034526 5.407028 6.926101 10.127920 2.553815 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509463 4.205391 4.389553 12.885796 2.574307 17 C 5.475738 3.644350 4.509953 12.167573 2.548410 18 C 1.379284 6.027046 7.802496 6.864834 4.411184 19 C 6.842340 5.099595 4.859973 14.184184 3.864219 20 C 6.815252 4.634750 4.967922 13.523808 3.842657 21 C 6.049055 2.199935 1.323606 12.300768 3.533922 22 C 2.314160 6.502311 7.984990 7.766154 4.791664 23 C 7.380634 5.253409 5.111340 14.449639 4.328432 24 C 2.458210 6.738661 8.669550 5.389341 5.515955 25 C 6.440660 1.321884 1.355362 11.802691 4.085028 26 C 3.736022 7.974245 9.821080 4.831787 6.818794 27 C 2.841323 6.461767 8.566175 4.832345 5.546836 28 C 4.873829 8.820939 10.747503 3.509326 7.912043 29 C 4.223921 7.475509 9.609635 3.509791 6.841007 30 C 5.069628 8.599506 10.651979 2.595179 7.922528 31 C 6.470770 9.730478 11.798591 1.159993 9.244009 32 H 3.327947 4.961069 5.978736 10.940128 2.140769 33 H 2.963634 2.720373 4.198929 9.367986 2.164683 34 H 3.990772 3.305019 3.917092 10.997431 2.197734 35 H 2.808371 5.334545 7.110478 9.347138 2.829927 36 H 4.068583 5.512325 6.830484 11.091611 2.771295 37 H 3.275030 6.411618 7.883653 10.194439 3.500352 38 H 3.769358 1.992635 4.082500 9.652580 1.934927 39 H 5.246925 3.540008 4.826463 11.463838 2.713404 40 H 7.577859 5.922415 5.387617 15.027211 4.725769 41 H 7.554732 5.218246 5.569399 13.929812 4.711392 42 H 6.374979 3.227743 2.152822 12.896804 3.924974 43 H 3.356717 7.350432 8.732383 7.730775 5.807820 44 H 7.161894 2.101101 2.150388 12.001374 4.923956 45 H 4.091007 8.430860 10.131132 5.633759 7.126027 46 H 2.472406 5.646694 7.817567 5.650009 4.744170 47 H 5.836495 9.801973 11.669091 3.492051 8.899933 48 H 4.856338 7.560015 9.748387 3.492512 7.153995 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166988 3.088381 1.393891 3.838021 4.492072 17 C 3.567039 3.638494 1.394848 3.628271 4.912625 18 C 3.672784 4.411540 5.890143 4.293269 2.217670 19 C 4.447798 4.387818 2.448942 4.861079 5.831810 20 C 4.744611 4.798036 2.438513 4.689407 6.168573 21 C 4.829764 2.528396 3.456399 6.032854 5.414015 22 C 3.915461 4.551055 6.181978 4.770537 2.436318 23 C 5.075499 5.073334 2.792495 5.193700 6.529357 24 C 4.941010 5.523358 7.021051 5.352719 3.585949 25 C 5.612395 3.475148 4.082738 6.531265 6.171752 26 C 6.160048 6.702869 8.326526 6.588484 4.722505 27 C 5.225864 5.710037 7.008855 5.442165 4.126440 28 C 7.353918 7.816489 9.424265 7.674048 5.972483 29 C 6.587248 6.980395 8.277331 6.710044 5.511135 30 C 7.538296 7.938114 9.403702 7.727694 6.302803 31 C 8.919003 9.261738 10.705433 9.041696 7.719909 32 H 1.093370 2.820468 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184147 2.624528 34 H 2.746417 1.088995 2.863250 4.224679 3.072339 35 H 2.167545 4.191447 3.541564 1.090542 2.755587 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713669 3.780686 3.754842 39 H 3.754620 3.880249 2.130405 3.633748 4.938846 40 H 5.160709 5.067990 3.424296 5.641656 6.474510 41 H 5.625666 5.706043 3.422494 5.392154 7.024244 42 H 4.987946 2.864166 3.752791 6.272082 5.569084 43 H 4.950316 5.421673 7.181543 5.813787 3.495956 44 H 6.467529 4.458257 4.880716 7.254564 7.021155 45 H 6.338564 6.920599 8.607333 6.861670 4.845968 46 H 4.582871 5.062846 6.147757 4.727703 3.726420 47 H 8.289246 8.742229 10.415549 8.629916 6.866063 48 H 7.054414 7.379900 8.513122 7.064608 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796697 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146614 6.838981 4.231647 4.779707 22 C 6.655544 7.280627 1.367524 8.010963 8.550802 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900531 7.769768 1.475712 9.254051 9.142609 25 C 4.684381 4.172363 7.311611 5.295848 4.835215 26 C 9.124101 9.134302 2.510020 10.489377 10.501548 27 C 8.073700 7.529187 2.484021 9.380170 8.907313 28 C 10.313382 10.123055 3.780481 11.671351 11.503167 29 C 9.392481 8.694720 3.763646 10.680732 10.061194 30 C 10.434963 9.928167 4.269690 11.759686 11.305403 31 C 11.782695 11.147543 5.704853 13.092401 12.514316 32 H 2.751629 3.851077 4.310075 3.981718 4.821301 33 H 4.138234 4.472327 3.619659 5.461278 5.724295 34 H 2.923689 4.160114 4.698717 4.202662 5.157701 35 H 4.564434 3.834090 4.110045 5.586317 4.990230 36 H 3.375780 3.006447 5.356517 4.162742 3.855260 37 H 4.557380 4.631745 4.321672 5.525833 5.585495 38 H 3.997461 2.872395 4.913059 5.045464 4.186748 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413439 4.633247 7.090488 4.059980 5.146731 43 H 7.572829 8.317696 2.212357 8.917985 9.575033 44 H 5.568852 4.711394 8.037544 6.063849 5.265444 45 H 9.262022 9.535380 2.740327 10.627908 10.875470 46 H 7.296743 6.558383 2.673252 8.561051 7.928152 47 H 11.252744 11.158063 4.654797 12.618369 12.535891 48 H 9.717812 8.765436 4.630817 10.952215 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887805 0.000000 23 C 4.793433 8.844266 0.000000 24 C 7.842907 2.537896 9.783397 0.000000 25 C 2.091282 7.716050 5.337617 8.015671 0.000000 26 C 8.968580 3.031572 11.090635 1.400532 9.218909 27 C 7.911784 3.763488 9.721586 1.400280 7.722735 28 C 9.999019 4.411665 12.189178 2.421699 10.037895 29 C 9.059554 4.946478 10.951932 2.422017 8.677966 30 C 10.040946 5.207937 12.127685 2.794163 9.793557 31 C 11.272934 6.619143 13.399381 4.229348 10.874128 32 H 4.832728 4.221107 4.846568 5.693976 5.970464 33 H 3.238959 3.841554 6.110555 4.617354 3.884534 34 H 2.644532 4.519181 5.146458 5.957261 4.136236 35 H 6.343419 4.880604 5.735334 4.918562 6.513547 36 H 6.019903 5.791774 4.337561 6.413332 6.495713 37 H 6.910563 4.657022 5.955680 5.393449 7.551914 38 H 3.704684 5.656245 5.087379 5.588689 3.184520 39 H 4.595942 7.261575 3.369160 7.389753 4.182965 40 H 4.722142 8.516178 2.161388 9.973688 6.026402 41 H 5.584148 9.420609 2.144251 9.811963 5.309045 42 H 1.080325 6.935544 4.875544 8.213533 3.150641 43 H 7.626820 1.079885 9.814515 2.942677 8.520633 44 H 3.135540 8.553147 5.900931 8.605749 1.080410 45 H 9.184269 2.744568 11.344295 2.162199 9.659368 46 H 7.222002 4.025508 8.807304 2.146580 6.913801 47 H 10.899161 5.074820 13.184700 3.404353 11.000440 48 H 9.326927 5.884772 11.093184 3.404988 8.707398 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391042 33 H 5.757485 4.828232 6.832114 6.066818 6.965427 34 H 7.023421 6.362515 8.230682 7.672598 8.517335 35 H 6.212374 4.762260 7.163736 5.942828 7.048792 36 H 7.669818 6.423038 8.738879 7.661717 8.736519 37 H 6.492508 5.654650 7.606952 6.901280 7.786405 38 H 6.948167 5.177802 7.789831 6.254141 7.489418 39 H 8.782791 6.971161 9.663793 8.044029 9.336559 40 H 11.151000 10.207375 12.381706 11.535194 12.558737 41 H 11.193707 9.449234 12.122568 10.524493 11.819399 42 H 9.270872 8.448422 10.383499 9.653806 10.558125 43 H 2.929468 4.299336 4.257898 5.300036 5.282889 44 H 9.812739 8.162272 10.524445 8.998398 10.153236 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279808 3.311407 0.000000 34 H 9.881636 2.593498 1.778245 0.000000 35 H 8.298139 3.058454 4.283795 4.731118 0.000000 36 H 10.024220 2.492585 4.743926 4.530578 1.775881 37 H 9.105303 2.474359 4.898116 4.856640 1.774419 38 H 8.656425 4.034876 2.572678 3.479114 3.481532 39 H 10.486966 4.306994 4.508514 4.617255 3.520156 40 H 13.918164 4.511765 6.141406 4.678062 6.461834 41 H 12.964754 5.797299 6.571439 6.157512 5.546184 42 H 11.838353 4.756449 3.632053 2.540604 6.742313 43 H 6.622803 5.156435 4.671913 5.293426 5.938707 44 H 11.138633 6.907504 4.774804 5.187902 7.120408 45 H 4.583631 6.828214 6.012140 7.076301 6.644642 46 H 4.597356 5.589823 4.283249 5.827554 3.960691 47 H 2.675805 8.947587 7.746673 9.088695 8.163812 48 H 2.675812 8.059966 6.517582 8.175665 6.188137 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815709 0.000000 39 H 3.152539 4.691463 2.393582 0.000000 40 H 4.970558 6.179402 6.022934 4.948347 0.000000 41 H 4.520234 6.286864 4.733696 2.493945 4.298062 42 H 6.245973 7.042934 4.522059 5.254055 4.318847 43 H 6.830354 5.623634 6.644731 8.319404 9.355925 44 H 7.183433 8.308052 3.708365 4.557558 6.825326 45 H 7.949724 6.655170 7.500107 9.294509 11.201765 46 H 5.631559 5.100214 4.219243 5.944305 9.440561 47 H 9.706805 8.492907 8.836093 10.724630 13.291464 48 H 7.932137 7.348995 6.309545 8.009293 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041893 0.000000 43 H 10.463812 7.606594 0.000000 44 H 5.539630 4.166563 9.360716 0.000000 45 H 11.637221 9.364660 2.295268 10.334927 0.000000 46 H 8.426103 7.827893 4.765970 7.323260 4.294920 47 H 13.175586 11.237039 4.714670 11.497246 2.454834 48 H 10.460060 10.014753 6.315968 8.904621 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295391640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874222785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000002 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2398 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 1350 251. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000003552 -0.000002306 2 9 0.000000365 -0.000002265 -0.000000432 3 9 -0.000000401 0.000001999 0.000000440 4 8 -0.000000276 0.000001702 0.000000623 5 7 0.000000103 -0.000000844 0.000003353 6 7 0.000000038 -0.000000266 -0.000001622 7 7 0.000000021 0.000000404 0.000004230 8 7 0.000000175 -0.000000708 0.000005748 9 7 -0.000000387 0.000001940 -0.000000537 10 6 -0.000000106 0.000000169 0.000000117 11 6 0.000000011 -0.000000418 -0.000001755 12 6 0.000000215 -0.000001225 0.000001452 13 6 -0.000000232 0.000000637 0.000000280 14 6 -0.000000261 0.000001119 -0.000003060 15 6 0.000000149 -0.000001263 -0.000001811 16 6 0.000000200 -0.000000485 -0.000000159 17 6 -0.000000289 0.000002319 0.000000723 18 6 0.000000241 -0.000001509 -0.000001774 19 6 0.000000087 -0.000000158 0.000000084 20 6 -0.000000463 0.000002892 0.000000615 21 6 0.000000586 -0.000001777 0.000004089 22 6 0.000000530 -0.000003259 -0.000002157 23 6 -0.000000273 0.000001569 0.000000443 24 6 0.000000117 -0.000000817 -0.000001555 25 6 0.000000005 0.000000666 0.000005519 26 6 0.000000229 -0.000001740 -0.000002021 27 6 -0.000000163 0.000000861 -0.000000812 28 6 0.000000163 -0.000001097 -0.000001724 29 6 -0.000000338 0.000001626 -0.000000590 30 6 -0.000000207 0.000000590 -0.000001006 31 6 -0.000000119 0.000001368 -0.000000837 32 1 0.000000194 -0.000001365 -0.000002185 33 1 0.000000291 -0.000001470 0.000001618 34 1 0.000000485 -0.000002563 0.000001077 35 1 -0.000000438 0.000002165 -0.000002710 36 1 -0.000000363 0.000001748 -0.000003035 37 1 -0.000000216 0.000000699 -0.000004426 38 1 -0.000000273 0.000001777 0.000001859 39 1 -0.000000570 0.000003369 0.000000797 40 1 0.000000183 -0.000001149 -0.000000180 41 1 -0.000000729 0.000004202 0.000000923 42 1 0.000000589 -0.000002805 0.000003714 43 1 0.000000714 -0.000004376 -0.000002327 44 1 -0.000000151 0.000001635 0.000006549 45 1 0.000000486 -0.000003085 -0.000002624 46 1 -0.000000288 0.000001649 -0.000000460 47 1 0.000000285 -0.000001834 -0.000002150 48 1 -0.000000500 0.000002924 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000041 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 138 139 206 DE= 1.91D-11 DEPred=-2.45D-11 R=-7.81D-01 Trust test=-7.81D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00304 0.00375 0.00499 0.00623 0.00658 Eigenvalues --- 0.00879 0.01071 0.01196 0.01511 0.01711 Eigenvalues --- 0.01845 0.01938 0.01997 0.02102 0.02111 Eigenvalues --- 0.02151 0.02165 0.02197 0.02204 0.02212 Eigenvalues --- 0.02215 0.02242 0.02260 0.02270 0.02284 Eigenvalues --- 0.02291 0.02313 0.02345 0.02366 0.02478 Eigenvalues --- 0.02549 0.02748 0.03597 0.04002 0.04804 Eigenvalues --- 0.04979 0.05318 0.05555 0.05612 0.05673 Eigenvalues --- 0.05844 0.06428 0.06731 0.07049 0.07126 Eigenvalues --- 0.08343 0.08431 0.08522 0.09366 0.12407 Eigenvalues --- 0.14563 0.15348 0.15619 0.15895 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16012 0.16018 Eigenvalues --- 0.16049 0.16100 0.16224 0.16583 0.17363 Eigenvalues --- 0.18387 0.19525 0.21908 0.22042 0.22551 Eigenvalues --- 0.22919 0.23180 0.23381 0.23981 0.24317 Eigenvalues --- 0.24664 0.24865 0.25029 0.25159 0.25328 Eigenvalues --- 0.25855 0.26400 0.26703 0.27546 0.28500 Eigenvalues --- 0.28918 0.29784 0.30255 0.31877 0.32422 Eigenvalues --- 0.32773 0.33794 0.34509 0.34542 0.34618 Eigenvalues --- 0.34677 0.34961 0.35050 0.35336 0.35405 Eigenvalues --- 0.35493 0.35544 0.35620 0.35650 0.35721 Eigenvalues --- 0.35789 0.36030 0.36074 0.36357 0.37317 Eigenvalues --- 0.39434 0.40796 0.42172 0.42623 0.43166 Eigenvalues --- 0.43701 0.44011 0.45494 0.46166 0.46677 Eigenvalues --- 0.46908 0.47208 0.47647 0.47780 0.48075 Eigenvalues --- 0.48947 0.50262 0.50439 0.52338 0.52411 Eigenvalues --- 0.53562 0.54875 0.56297 0.59940 0.63224 Eigenvalues --- 0.66463 0.66835 1.29871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.66023217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04471916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 -0.00001 -0.00001 -2.84316 D6 -0.75740 -0.00000 0.00000 -0.00001 -0.00001 -0.75741 D7 1.35579 -0.00000 0.00000 -0.00000 -0.00000 1.35579 D8 3.03743 0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 0.00000 0.00000 -0.00000 -0.00000 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3.13860 -0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 0.00000 0.00000 0.00001 0.00001 -0.92112 D31 1.25055 0.00000 0.00000 0.00001 0.00001 1.25056 D32 -2.98698 0.00000 0.00000 0.00001 0.00001 -2.98697 D33 -2.99194 0.00000 0.00000 0.00001 0.00001 -2.99193 D34 -0.82026 0.00000 0.00000 0.00001 0.00001 -0.82025 D35 1.22540 0.00000 0.00000 0.00001 0.00001 1.22540 D36 1.17490 0.00000 0.00000 0.00001 0.00001 1.17490 D37 -2.93661 0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89096 0.00000 0.00000 0.00001 0.00001 -0.89095 D39 1.23017 -0.00000 0.00000 0.00000 0.00000 1.23018 D40 -0.85397 0.00000 0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 0.00000 0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 0.00000 0.00000 -2.99821 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 -0.00000 0.00000 0.00000 0.00000 -0.88801 D46 -2.97216 0.00000 0.00000 0.00000 0.00000 -2.97216 D47 1.20383 0.00000 0.00000 0.00000 0.00000 1.20383 D48 -3.07150 0.00000 0.00000 0.00001 0.00001 -3.07149 D49 0.06365 0.00000 0.00000 0.00001 0.00001 0.06366 D50 1.14882 0.00000 0.00000 0.00001 0.00001 1.14883 D51 -1.99922 0.00000 0.00000 0.00001 0.00001 -1.99921 D52 -0.96988 0.00000 0.00000 0.00001 0.00001 -0.96987 D53 2.16527 0.00000 0.00000 0.00001 0.00001 2.16528 D54 1.11856 -0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00002 0.00002 1.93002 D64 -1.22225 0.00000 0.00000 0.00002 0.00002 -1.22223 D65 -2.17096 0.00000 0.00000 0.00002 0.00002 -2.17094 D66 0.95997 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0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 0.00000 0.00000 -0.00000 -0.00000 -2.92633 D90 0.21689 0.00000 0.00000 -0.00000 -0.00000 0.21689 D91 0.22994 0.00000 0.00000 -0.00000 -0.00000 0.22993 D92 -2.91003 0.00000 0.00000 -0.00000 -0.00000 -2.91003 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13064 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.183908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701389 2.596176 2 9 0 -3.549683 -0.999758 1.766547 3 9 0 -6.991877 -0.956828 -1.398937 4 8 0 -0.814835 0.236450 -1.265673 5 7 0 -2.119148 2.019121 0.700661 6 7 0 1.555762 -1.052707 0.249860 7 7 0 -1.848904 2.725746 -0.421619 8 7 0 -3.658712 3.572155 0.623502 9 7 0 8.633120 0.990418 -1.670435 10 6 0 -1.514145 -0.222386 -0.134602 11 6 0 -0.878724 -1.580877 0.288806 12 6 0 -1.367150 0.817505 1.003999 13 6 0 -2.998763 -0.433025 -0.467690 14 6 0 -0.818962 -2.561880 -0.886573 15 6 0 0.489492 -1.408435 0.897805 16 6 0 -3.943044 -0.806053 0.487357 17 6 0 -3.470920 -0.247520 -1.767019 18 6 0 2.659015 -0.984300 1.074832 19 6 0 -5.286144 -0.988353 0.208192 20 6 0 -4.810083 -0.419813 -2.100263 21 6 0 -3.203730 2.529766 1.300516 22 6 0 2.417577 -1.300439 2.383223 23 6 0 -5.695409 -0.787325 -1.100623 24 6 0 3.954061 -0.573993 0.498439 25 6 0 -2.799232 3.644579 -0.421992 26 6 0 5.152249 -0.726573 1.207349 27 6 0 3.990487 -0.017013 -0.785785 28 6 0 6.357674 -0.323848 0.655595 29 6 0 5.190516 0.387213 -1.349108 30 6 0 6.379728 0.236169 -0.627226 31 6 0 7.625922 0.653016 -1.204286 32 1 0 -1.530220 -1.997657 1.061661 33 1 0 -0.312994 1.081582 1.107475 34 1 0 -1.735158 0.429376 1.952596 35 1 0 -0.160329 -2.178897 -1.666835 36 1 0 -1.815114 -2.714660 -1.308513 37 1 0 -0.436416 -3.527100 -0.546706 38 1 0 -1.012708 1.183257 -1.366135 39 1 0 -2.758113 0.033268 -2.532462 40 1 0 -5.983046 -1.274782 0.985342 41 1 0 -5.163991 -0.273375 -3.113398 42 1 0 -3.613069 2.120658 2.212752 43 1 0 3.102493 -1.307277 3.218085 44 1 0 -2.866866 4.390544 -1.200612 45 1 0 5.152765 -1.174212 2.194891 46 1 0 3.064202 0.097121 -1.336108 47 1 0 7.280681 -0.446774 1.210502 48 1 0 5.210170 0.820124 -2.342788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599915 4.266376 6.292656 0.000000 5 N 5.073752 3.506591 6.083426 2.957299 0.000000 6 N 2.560114 5.326229 8.705737 3.094914 4.810853 7 N 5.960669 4.643285 6.400521 2.824592 1.353463 8 N 7.159246 4.713898 5.975947 4.773212 2.188179 9 N 9.348038 12.813834 15.748207 9.486630 11.058553 10 C 3.851076 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107320 6.372483 2.392313 3.829917 12 C 3.663079 2.940642 6.368666 2.407091 1.449619 13 C 5.014799 2.369919 4.133588 2.419611 2.855134 14 C 3.920861 4.115351 6.398718 2.823895 5.019499 15 C 1.745048 4.151706 7.838995 3.014556 4.311844 16 C 5.234239 1.352251 3.588345 3.734383 3.369526 17 C 6.251302 3.613607 3.610504 2.745972 3.613087 18 C 2.534346 6.247130 9.962931 4.363006 5.656092 19 C 6.542565 2.333216 2.343797 4.864671 4.395144 20 C 7.400013 4.108183 2.353820 4.133912 4.586361 21 C 5.942874 3.576928 5.813213 4.189445 1.340486 22 C 1.715562 6.006570 10.146952 5.111257 5.867910 23 C 7.497677 3.587469 1.341101 4.989525 4.889827 24 C 3.981617 7.622043 11.115761 5.148909 6.606738 25 C 7.097849 5.188714 6.301241 4.032986 2.089253 26 C 4.705642 8.724159 12.422783 6.530646 7.789016 27 C 4.968936 8.020870 11.039544 4.835872 6.609312 28 C 6.079628 9.992336 13.521548 7.446481 8.794773 29 C 6.287198 9.382008 12.256411 6.007822 7.765040 30 C 6.759446 10.288385 13.446881 7.222835 8.784822 31 C 8.190483 11.681252 14.707465 8.451252 10.023045 32 H 2.775279 2.360275 6.080096 3.304465 4.075741 33 H 3.334562 3.904165 7.419211 2.568642 2.075251 34 H 3.346047 2.317226 6.386503 3.352830 2.059631 35 H 4.387954 4.966508 6.945162 2.534405 5.202438 36 H 4.787577 3.924998 5.467817 3.116319 5.151495 37 H 3.827526 4.629366 7.092719 3.850249 5.928582 38 H 5.212951 4.584266 6.350709 0.972466 2.488880 39 H 6.458440 4.491682 4.493320 2.328599 3.847724 40 H 6.948978 2.570443 2.608375 5.836206 5.085327 41 H 8.352830 5.191097 2.597624 4.752806 5.391999 42 H 5.822936 3.152795 5.825081 4.845596 2.128034 43 H 2.452447 6.815641 11.105675 6.150824 6.683403 44 H 8.043908 6.190770 6.756436 4.633742 3.130107 45 H 4.439306 8.714730 12.667091 7.041145 8.081511 46 H 4.898185 7.387359 10.111353 3.882177 5.891487 47 H 6.780267 10.858718 14.518100 8.493268 9.731257 48 H 7.108246 9.845488 12.366825 6.148295 8.026149 6 7 8 9 10 6 N 0.000000 7 N 5.130238 0.000000 8 N 6.979950 2.254792 0.000000 9 N 7.612548 10.697838 12.767797 0.000000 10 C 3.203369 2.980926 4.424074 10.334247 0.000000 11 C 2.491427 4.471348 5.864648 10.046162 1.558375 12 C 3.551033 2.430196 3.603350 10.353159 1.548997 13 C 4.652159 3.361864 4.203297 11.780217 1.536037 14 C 3.034534 5.407028 6.926103 10.127938 2.553816 15 C 1.297424 4.929546 6.487612 8.869557 2.546985 16 C 5.509457 4.205385 4.389543 12.885779 2.574306 17 C 5.475734 3.644358 4.509964 12.167564 2.548409 18 C 1.379284 6.027034 7.802477 6.864834 4.411179 19 C 6.842335 5.099589 4.859964 14.184170 3.864219 20 C 6.815249 4.634756 4.967933 13.523802 3.842657 21 C 6.049030 2.199934 1.323606 12.300698 3.533922 22 C 2.314160 6.502320 7.984991 7.766154 4.791667 23 C 7.380631 5.253409 5.111341 14.449630 4.328432 24 C 2.458210 6.738634 8.669515 5.389341 5.515944 25 C 6.440641 1.321884 1.355363 11.802621 4.085028 26 C 3.736023 7.974220 9.821047 4.831786 6.818786 27 C 2.841322 6.461721 8.566123 4.832346 5.546818 28 C 4.873829 8.820903 10.747458 3.509326 7.912031 29 C 4.223920 7.475453 9.609572 3.509791 6.840987 30 C 5.069628 8.599457 10.651920 2.595179 7.922511 31 C 6.470770 9.730422 11.798522 1.159993 9.243991 32 H 3.327948 4.961070 5.978735 10.940129 2.140769 33 H 2.963603 2.720371 4.198930 9.367927 2.164682 34 H 3.990744 3.305019 3.917092 10.997378 2.197734 35 H 2.808379 5.334545 7.110480 9.347156 2.829928 36 H 4.068590 5.512326 6.830489 11.091628 2.771296 37 H 3.275045 6.411619 7.883654 10.194471 3.500353 38 H 3.769352 1.992638 4.082502 9.652554 1.934927 39 H 5.246921 3.540022 4.826480 11.463832 2.713402 40 H 7.577855 5.922406 5.387602 15.027196 4.725769 41 H 7.554730 5.218256 5.569415 13.929810 4.711391 42 H 6.374952 3.227742 2.152822 12.896734 3.924972 43 H 3.356717 7.350446 8.732389 7.730775 5.807826 44 H 7.161877 2.101102 2.150388 12.001303 4.923957 45 H 4.091007 8.430847 10.131110 5.633759 7.126023 46 H 2.472405 5.646642 7.817512 5.650010 4.744149 47 H 5.836496 9.801940 11.669048 3.492050 8.899922 48 H 4.856337 7.559948 9.748313 3.492513 7.153972 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075552 0.000000 15 C 1.507525 2.900553 3.870907 2.495294 0.000000 16 C 3.166991 3.088380 1.393891 3.838034 4.492071 17 C 3.567034 3.638498 1.394847 3.628268 4.912623 18 C 3.672784 4.411522 5.890138 4.293273 2.217670 19 C 4.447800 4.387817 2.448942 4.861092 5.831809 20 C 4.744607 4.798039 2.438513 4.689408 6.168571 21 C 4.829762 2.528396 3.456400 6.032856 5.414008 22 C 3.915461 4.551056 6.181978 4.770533 2.436318 23 C 5.075498 5.073336 2.792495 5.193708 6.529355 24 C 4.941010 5.523327 7.021043 5.352728 3.585949 25 C 5.612395 3.475148 4.082739 6.531267 6.171751 26 C 6.160049 6.702842 8.326519 6.588491 4.722506 27 C 5.225863 5.709994 7.008843 5.442179 4.126439 28 C 7.353919 7.816456 9.424256 7.674058 5.972483 29 C 6.587247 6.980347 8.277317 6.710060 5.511134 30 C 7.538296 7.938071 9.403689 7.727708 6.302803 31 C 8.919003 9.261691 10.705419 9.041712 7.719909 32 H 1.093370 2.820471 2.635073 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184143 2.624524 34 H 2.746415 1.088995 2.863253 4.224679 3.072328 35 H 2.167545 4.191444 3.541571 1.090542 2.755586 36 H 2.171109 4.245536 2.704416 1.092563 3.447502 37 H 2.163678 4.706012 4.018105 1.092474 2.726291 38 H 3.224472 2.424240 2.713667 3.780684 3.754849 39 H 3.754613 3.880253 2.130405 3.633738 4.938844 40 H 5.160713 5.067989 3.424296 5.641672 6.474510 41 H 5.625661 5.706047 3.422494 5.392150 7.024242 42 H 4.987943 2.864165 3.752792 6.272083 5.569074 43 H 4.950316 5.421678 7.181545 5.813782 3.495956 44 H 6.467530 4.458258 4.880716 7.254566 7.021156 45 H 6.338565 6.920583 8.607329 6.861674 4.845969 46 H 4.582869 5.062799 6.147743 4.727719 3.726418 47 H 8.289247 8.742198 10.415541 8.629925 6.866063 48 H 7.054412 7.379847 8.513105 7.064626 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630542 6.796695 0.000000 19 C 1.383865 2.783043 7.992285 0.000000 20 C 2.756213 1.390717 8.135557 2.424631 0.000000 21 C 3.512194 4.146623 6.838960 4.231641 4.779716 22 C 6.655541 7.280628 1.367524 8.010959 8.550802 23 C 2.364912 2.384077 8.635265 1.385968 1.384972 24 C 7.900522 7.769763 1.475712 9.254043 9.142606 25 C 4.684373 4.172373 7.311598 5.295840 4.835224 26 C 9.124092 9.134298 2.510020 10.489370 10.501545 27 C 8.073686 7.529180 2.484021 9.380159 8.907308 28 C 10.313371 10.123050 3.780481 11.671342 11.503163 29 C 9.392465 8.694711 3.763646 10.680719 10.061188 30 C 10.434948 9.928159 4.269690 11.759674 11.305398 31 C 11.782678 11.147535 5.704853 13.092388 12.514310 32 H 2.751630 3.851069 4.310076 3.981717 4.821292 33 H 4.138234 4.472329 3.619637 5.461278 5.724297 34 H 2.923691 4.160119 4.698692 4.202665 5.157707 35 H 4.564447 3.834093 4.110048 5.586331 4.990236 36 H 3.375798 3.006443 5.356520 4.162760 3.855260 37 H 4.557392 4.631741 4.321679 5.525845 5.585493 38 H 3.997456 2.872392 4.913061 5.045458 4.186745 39 H 3.350795 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865428 8.647405 1.082440 3.409952 41 H 3.839256 2.163306 8.902028 3.399864 1.083115 42 H 3.413432 4.633255 7.090463 4.059974 5.146740 43 H 7.572826 8.317698 2.212357 8.917981 9.575034 44 H 5.568843 4.711405 8.037534 6.063841 5.265452 45 H 9.262017 9.535378 2.740327 10.627904 10.875468 46 H 7.296728 6.558374 2.673252 8.561038 7.928147 47 H 11.252734 11.158058 4.654797 12.618360 12.535887 48 H 9.717793 8.765426 4.630817 10.952200 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887802 0.000000 23 C 4.793436 8.844264 0.000000 24 C 7.842870 2.537896 9.783393 0.000000 25 C 2.091282 7.716057 5.337617 8.015641 0.000000 26 C 8.968545 3.031573 11.090631 1.400532 9.218881 27 C 7.911732 3.763488 9.721579 1.400280 7.722687 28 C 9.998974 4.411665 12.189172 2.421699 10.037855 29 C 9.059492 4.946479 10.951924 2.422017 8.677905 30 C 10.040889 5.207937 12.127678 2.794163 9.793502 31 C 11.272869 6.619143 13.399372 4.229348 10.874064 32 H 4.832727 4.221106 4.846563 5.693977 5.970465 33 H 3.238959 3.841559 6.110556 4.617316 3.884533 34 H 2.644532 4.519172 5.146464 5.957226 4.136237 35 H 6.343420 4.880600 5.735345 4.918570 6.513549 36 H 6.019908 5.791771 4.337571 6.413339 6.495716 37 H 6.910564 4.657015 5.955686 5.393465 7.551916 38 H 3.704686 5.656261 5.087374 5.588681 3.184522 39 H 4.595955 7.261577 3.369160 7.389750 4.182982 40 H 4.722131 8.516173 2.161388 9.973679 6.026390 41 H 5.584161 9.420609 2.144251 9.811962 5.309059 42 H 1.080325 6.935536 4.875547 8.213493 3.150642 43 H 7.626822 1.079885 9.814513 2.942678 8.520645 44 H 3.135540 8.553157 5.900930 8.605721 1.080410 45 H 9.184246 2.744569 11.344293 2.162199 9.659352 46 H 7.221947 4.025508 8.807296 2.146579 6.913749 47 H 10.899118 5.074820 13.184695 3.404353 11.000403 48 H 9.326857 5.884772 11.093174 3.404988 8.707326 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149327 8.073747 7.527795 8.391042 33 H 5.757454 4.828177 6.832074 6.066759 6.965374 34 H 7.023389 6.362469 8.230643 7.672548 8.517288 35 H 6.212380 4.762276 7.163745 5.942845 7.048807 36 H 7.669824 6.423049 8.738888 7.661731 8.736532 37 H 6.492522 5.654675 7.606972 6.901309 7.786431 38 H 6.948162 5.177781 7.789819 6.254115 7.489397 39 H 8.782789 6.971157 9.663789 8.044023 9.336554 40 H 11.150992 10.207363 12.381696 11.535180 12.558724 41 H 11.193705 9.449232 12.122566 10.524490 11.819396 42 H 9.270834 8.448369 10.383451 9.653744 10.558067 43 H 2.929468 4.299337 4.257898 5.300037 5.282889 44 H 9.812714 8.162226 10.524406 8.998339 10.153182 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279752 3.311412 0.000000 34 H 9.881586 2.593502 1.778245 0.000000 35 H 8.298155 3.058454 4.283786 4.731116 0.000000 36 H 10.024234 2.492586 4.743924 4.530583 1.775881 37 H 9.105332 2.474358 4.898112 4.856639 1.774419 38 H 8.656401 4.034876 2.572680 3.479116 3.481530 39 H 10.486960 4.306983 4.508515 4.617260 3.520152 40 H 13.918150 4.511767 6.141405 4.678064 6.461850 41 H 12.964751 5.797289 6.571441 6.157519 5.546187 42 H 11.838287 4.756448 3.632053 2.540604 6.742313 43 H 6.622804 5.156434 4.671924 5.293420 5.938701 44 H 11.138569 6.907504 4.774804 5.187903 7.120412 45 H 4.583630 6.828218 6.012122 7.076277 6.644644 46 H 4.597356 5.589821 4.283189 5.827506 3.960711 47 H 2.675805 8.947590 7.746637 9.088658 8.163819 48 H 2.675812 8.059964 6.517516 8.175610 6.188158 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980067 4.815708 0.000000 39 H 3.152524 4.691452 2.393582 0.000000 40 H 4.970581 6.179419 6.022928 4.948346 0.000000 41 H 4.520228 6.286859 4.733693 2.493945 4.298062 42 H 6.245979 7.042933 4.522061 5.254066 4.318836 43 H 6.830350 5.623624 6.644751 8.319409 9.355919 44 H 7.183436 8.308054 3.708367 4.557577 6.825312 45 H 7.949727 6.655178 7.500109 9.294508 11.201760 46 H 5.631572 5.100241 4.219216 5.944299 9.440548 47 H 9.706814 8.492925 8.836083 10.724627 13.291454 48 H 7.932153 7.349028 6.309511 8.009286 11.863944 41 42 43 44 45 41 H 0.000000 42 H 6.041906 0.000000 43 H 10.463813 7.606590 0.000000 44 H 5.539645 4.166564 9.360731 0.000000 45 H 11.637220 9.364633 2.295267 10.334914 0.000000 46 H 8.426101 7.827838 4.765970 7.323210 4.294920 47 H 13.175585 11.236993 4.714670 11.497210 2.454834 48 H 10.460057 10.014683 6.315968 8.904548 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833762 0.0627184 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9304337581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8883168576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1257. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000431 -0.000003265 -0.000002336 2 9 0.000000419 -0.000002318 -0.000000414 3 9 -0.000000275 0.000001962 0.000000457 4 8 -0.000000236 0.000001566 0.000000536 5 7 0.000000260 -0.000001034 0.000003296 6 7 0.000000043 -0.000000562 -0.000001594 7 7 0.000000374 0.000001002 0.000003598 8 7 0.000000431 -0.000001013 0.000005558 9 7 -0.000000263 0.000001824 -0.000000685 10 6 0.000000213 0.000000189 0.000000174 11 6 0.000000163 -0.000000475 -0.000001693 12 6 0.000000390 -0.000001528 0.000001475 13 6 0.000000078 0.000000760 0.000000119 14 6 -0.000000274 0.000001156 -0.000003114 15 6 0.000000212 -0.000001257 -0.000001806 16 6 -0.000000068 -0.000000694 0.000000419 17 6 -0.000000675 0.000002551 0.000000244 18 6 0.000000121 -0.000001517 -0.000001866 19 6 -0.000000123 -0.000000246 -0.000000147 20 6 -0.000000547 0.000002868 0.000000775 21 6 -0.000000217 -0.000001223 0.000004240 22 6 0.000000562 -0.000003208 -0.000002061 23 6 -0.000000144 0.000001598 0.000000353 24 6 0.000000160 -0.000000790 -0.000001486 25 6 -0.000000170 0.000000392 0.000006022 26 6 0.000000350 -0.000001694 -0.000001977 27 6 -0.000000202 0.000000960 -0.000000958 28 6 0.000000106 -0.000001092 -0.000001794 29 6 -0.000000173 0.000001526 -0.000000492 30 6 0.000000010 0.000000656 -0.000001221 31 6 -0.000000541 0.000001330 -0.000000523 32 1 0.000000168 -0.000001341 -0.000002168 33 1 0.000000295 -0.000001431 0.000001625 34 1 0.000000393 -0.000002590 0.000001125 35 1 -0.000000448 0.000002176 -0.000002701 36 1 -0.000000414 0.000001750 -0.000003050 37 1 -0.000000237 0.000000723 -0.000004425 38 1 -0.000000262 0.000001873 0.000002017 39 1 -0.000000553 0.000003443 0.000000834 40 1 0.000000254 -0.000001248 -0.000000192 41 1 -0.000000714 0.000004254 0.000000991 42 1 0.000000542 -0.000002887 0.000003753 43 1 0.000000730 -0.000004334 -0.000002313 44 1 -0.000000085 0.000001554 0.000006605 45 1 0.000000466 -0.000003028 -0.000002606 46 1 -0.000000291 0.000001645 -0.000000440 47 1 0.000000266 -0.000001846 -0.000002137 48 1 -0.000000527 0.000002860 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006605 RMS 0.000001812 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 0.000000159 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 131 138 139 207 DE= 1.36D-11 DEPred=-1.18D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00305 0.00347 0.00496 0.00617 0.00673 Eigenvalues --- 0.01031 0.01142 0.01200 0.01584 0.01795 Eigenvalues --- 0.01845 0.01896 0.02002 0.02105 0.02118 Eigenvalues --- 0.02151 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02238 0.02249 0.02260 0.02268 0.02284 Eigenvalues --- 0.02299 0.02322 0.02359 0.02435 0.02497 Eigenvalues --- 0.02542 0.02765 0.03996 0.04181 0.04874 Eigenvalues --- 0.04996 0.05322 0.05563 0.05613 0.05678 Eigenvalues --- 0.05849 0.06480 0.06751 0.07124 0.07168 Eigenvalues --- 0.08386 0.08524 0.08777 0.09371 0.12481 Eigenvalues --- 0.14567 0.15367 0.15749 0.15892 0.15961 Eigenvalues --- 0.15997 0.16000 0.16010 0.16012 0.16018 Eigenvalues --- 0.16051 0.16101 0.16216 0.16574 0.17414 Eigenvalues --- 0.19216 0.19563 0.21915 0.22140 0.22495 Eigenvalues --- 0.22931 0.23112 0.23350 0.23987 0.24269 Eigenvalues --- 0.24676 0.24874 0.25031 0.25119 0.25322 Eigenvalues --- 0.25871 0.26400 0.26704 0.27507 0.28570 Eigenvalues --- 0.29010 0.29884 0.30439 0.31872 0.32418 Eigenvalues --- 0.32889 0.33810 0.34511 0.34567 0.34619 Eigenvalues --- 0.34681 0.34993 0.35074 0.35340 0.35477 Eigenvalues --- 0.35524 0.35551 0.35615 0.35651 0.35723 Eigenvalues --- 0.35791 0.36042 0.36094 0.36358 0.37407 Eigenvalues --- 0.39379 0.40819 0.42228 0.42623 0.43160 Eigenvalues --- 0.43680 0.44116 0.45957 0.46245 0.46766 Eigenvalues --- 0.46996 0.47180 0.47654 0.47785 0.48075 Eigenvalues --- 0.49127 0.50320 0.50453 0.52374 0.52533 Eigenvalues --- 0.53536 0.54970 0.56301 0.60899 0.63295 Eigenvalues --- 0.66454 0.69742 1.30324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.02352738D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04920728D-03 Quartic linear search produced a step of -0.53539. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 0.00000 -0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 -0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 -0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 -0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 -0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 -0.00000 0.00000 -0.00000 2.12092 A64 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 -0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 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0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.494148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701376 2.596180 2 9 0 -3.549681 -0.999778 1.766540 3 9 0 -6.991869 -0.956848 -1.398951 4 8 0 -0.814833 0.236467 -1.265665 5 7 0 -2.119163 2.019124 0.700671 6 7 0 1.555765 -1.052691 0.249864 7 7 0 -1.848914 2.725758 -0.421603 8 7 0 -3.658739 3.572146 0.623505 9 7 0 8.633133 0.990368 -1.670457 10 6 0 -1.514145 -0.222376 -0.134598 11 6 0 -0.878721 -1.580866 0.288808 12 6 0 -1.367160 0.817511 1.004007 13 6 0 -2.998762 -0.433021 -0.467692 14 6 0 -0.818957 -2.561869 -0.886571 15 6 0 0.489494 -1.408421 0.897808 16 6 0 -3.943042 -0.806064 0.487350 17 6 0 -3.470918 -0.247507 -1.767020 18 6 0 2.659018 -0.984286 1.074835 19 6 0 -5.286139 -0.988373 0.208181 20 6 0 -4.810079 -0.419807 -2.100267 21 6 0 -3.203756 2.529757 1.300518 22 6 0 2.417580 -1.300426 2.383226 23 6 0 -5.695403 -0.787336 -1.100632 24 6 0 3.954065 -0.573986 0.498440 25 6 0 -2.799249 3.644583 -0.421979 26 6 0 5.152252 -0.726561 1.207353 27 6 0 3.990495 -0.017022 -0.785791 28 6 0 6.357679 -0.323850 0.655594 29 6 0 5.190525 0.387190 -1.349119 30 6 0 6.379737 0.236149 -0.627235 31 6 0 7.625933 0.652980 -1.204301 32 1 0 -1.530216 -1.997647 1.061664 33 1 0 -0.313006 1.081594 1.107487 34 1 0 -1.735170 0.429376 1.952601 35 1 0 -0.160325 -2.178885 -1.666832 36 1 0 -1.815109 -2.714651 -1.308510 37 1 0 -0.436409 -3.527088 -0.546704 38 1 0 -1.012707 1.183274 -1.366122 39 1 0 -2.758112 0.033293 -2.532459 40 1 0 -5.983041 -1.274815 0.985327 41 1 0 -5.163986 -0.273362 -3.113401 42 1 0 -3.613100 2.120641 2.212748 43 1 0 3.102496 -1.307266 3.218088 44 1 0 -2.866882 4.390552 -1.200595 45 1 0 5.152766 -1.174188 2.194901 46 1 0 3.064210 0.097107 -1.336116 47 1 0 7.280685 -0.446774 1.210503 48 1 0 5.210182 0.820087 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599913 4.266376 6.292658 0.000000 5 N 5.073753 3.506598 6.083427 2.957299 0.000000 6 N 2.560114 5.326226 8.705735 3.094913 4.810859 7 N 5.960667 4.643295 6.400530 2.824595 1.353463 8 N 7.159248 4.713906 5.975942 4.773209 2.188179 9 N 9.348040 12.813844 15.748208 9.486637 11.058592 10 C 3.851077 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107311 6.372481 2.392315 3.829916 12 C 3.663079 2.940646 6.368667 2.407091 1.449619 13 C 5.014801 2.369919 4.133588 2.419611 2.855132 14 C 3.920861 4.115335 6.398709 2.823900 5.019499 15 C 1.745048 4.151701 7.838994 3.014555 4.311847 16 C 5.234239 1.352251 3.588345 3.734384 3.369529 17 C 6.251305 3.613608 3.610504 2.745974 3.613081 18 C 2.534346 6.247130 9.962931 4.363006 5.656101 19 C 6.542565 2.333216 2.343797 4.864672 4.395148 20 C 7.400016 4.108183 2.353820 4.133914 4.586356 21 C 5.942877 3.576934 5.813205 4.189443 1.340487 22 C 1.715562 6.006571 10.146953 5.111256 5.867916 23 C 7.497678 3.587469 1.341101 4.989526 4.889827 24 C 3.981617 7.622046 11.115761 5.148911 6.606755 25 C 7.097849 5.188724 6.301246 4.032985 2.089253 26 C 4.705642 8.724161 12.422783 6.530647 7.789030 27 C 4.968937 8.020876 11.039545 4.835878 6.609340 28 C 6.079628 9.992340 13.521549 7.446484 8.794794 29 C 6.287200 9.382016 12.256413 6.007829 7.765074 30 C 6.759447 10.288392 13.446882 7.222841 8.784852 31 C 8.190485 11.681261 14.707466 8.451259 10.023081 32 H 2.775280 2.360261 6.080094 3.304466 4.075736 33 H 3.334562 3.904168 7.419211 2.568642 2.075251 34 H 3.346049 2.317229 6.386502 3.352830 2.059631 35 H 4.387955 4.966495 6.945152 2.534410 5.202441 36 H 4.787577 3.924979 5.467805 3.116325 5.151493 37 H 3.827526 4.629348 7.092709 3.850254 5.928581 38 H 5.212947 4.584270 6.350715 0.972466 2.488880 39 H 6.458444 4.491682 4.493320 2.328600 3.847714 40 H 6.948977 2.570443 2.608375 5.836207 5.085334 41 H 8.352833 5.191097 2.597624 4.752808 5.391993 42 H 5.822942 3.152798 5.825065 4.845593 2.128035 43 H 2.452447 6.815644 11.105677 6.150823 6.683411 44 H 8.043906 6.190780 6.756445 4.633742 3.130106 45 H 4.439305 8.714729 12.667090 7.041144 8.081517 46 H 4.898187 7.387367 10.111355 3.882185 5.891519 47 H 6.780267 10.858722 14.518101 8.493271 9.731276 48 H 7.108248 9.845498 12.366827 6.148305 8.026190 6 7 8 9 10 6 N 0.000000 7 N 5.130242 0.000000 8 N 6.979955 2.254793 0.000000 9 N 7.612547 10.697875 12.767848 0.000000 10 C 3.203370 2.980928 4.424071 10.334257 0.000000 11 C 2.491427 4.471350 5.864645 10.046160 1.558375 12 C 3.551039 2.430196 3.603349 10.353188 1.548997 13 C 4.652159 3.361868 4.203290 11.780223 1.536037 14 C 3.034535 5.407033 6.926098 10.127925 2.553816 15 C 1.297424 4.929547 6.487613 8.869556 2.546986 16 C 5.509455 4.205393 4.389543 12.885786 2.574306 17 C 5.475735 3.644358 4.509949 12.167568 2.548410 18 C 1.379284 6.027039 7.802488 6.864834 4.411181 19 C 6.842333 5.099599 4.859965 14.184176 3.864219 20 C 6.815249 4.634758 4.967918 13.523804 3.842657 21 C 6.049037 2.199935 1.323606 12.300746 3.533918 22 C 2.314159 6.502322 7.985000 7.766156 4.791669 23 C 7.380629 5.253417 5.111335 14.449633 4.328432 24 C 2.458209 6.738646 8.669535 5.389341 5.515948 25 C 6.440645 1.321884 1.355363 11.802666 4.085028 26 C 3.736023 7.974229 9.821065 4.831787 6.818789 27 C 2.841320 6.461747 8.566155 4.832345 5.546826 28 C 4.873829 8.820920 10.747485 3.509326 7.912036 29 C 4.223919 7.475486 9.609613 3.509791 6.840996 30 C 5.069627 8.599484 10.651958 2.595179 7.922518 31 C 6.470769 9.730454 11.798568 1.159993 9.244000 32 H 3.327948 4.961068 5.978728 10.940127 2.140768 33 H 2.963612 2.720368 4.198930 9.367961 2.164682 34 H 3.990750 3.305019 3.917093 10.997407 2.197734 35 H 2.808380 5.334552 7.110478 9.347143 2.829929 36 H 4.068590 5.512331 6.830481 11.091616 2.771296 37 H 3.275045 6.411623 7.883649 10.194451 3.500353 38 H 3.769350 1.992640 4.082501 9.652568 1.934927 39 H 5.246924 3.540017 4.826460 11.463834 2.713403 40 H 7.577851 5.922418 5.387609 15.027201 4.725769 41 H 7.554731 5.218257 5.569396 13.929810 4.711391 42 H 6.374960 3.227743 2.152822 12.896784 3.924968 43 H 3.356716 7.350449 8.732401 7.730779 5.807828 44 H 7.161880 2.101101 2.150388 12.001348 4.923957 45 H 4.091009 8.430848 10.131120 5.633759 7.126024 46 H 2.472403 5.646674 7.817547 5.650009 4.744159 47 H 5.836496 9.801954 11.669074 3.492051 8.899926 48 H 4.856336 7.559989 9.748363 3.492513 7.153983 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075550 0.000000 15 C 1.507525 2.900555 3.870908 2.495294 0.000000 16 C 3.166986 3.088381 1.393891 3.838023 4.492069 17 C 3.567038 3.638496 1.394848 3.628272 4.912626 18 C 3.672784 4.411530 5.890140 4.293272 2.217670 19 C 4.447795 4.387819 2.448942 4.861079 5.831807 20 C 4.744609 4.798037 2.438513 4.689408 6.168573 21 C 4.829758 2.528396 3.456391 6.032850 5.414011 22 C 3.915461 4.551061 6.181981 4.770533 2.436318 23 C 5.075496 5.073335 2.792495 5.193700 6.529354 24 C 4.941010 5.523341 7.021046 5.352725 3.585949 25 C 5.612394 3.475147 4.082738 6.531267 6.171752 26 C 6.160049 6.702853 8.326522 6.588490 4.722506 27 C 5.225862 5.710016 7.008848 5.442171 4.126439 28 C 7.353918 7.816472 9.424260 7.674054 5.972483 29 C 6.587245 6.980373 8.277323 6.710050 5.511133 30 C 7.538295 7.938094 9.403695 7.727700 6.302803 31 C 8.919001 9.261717 10.705425 9.041701 7.719909 32 H 1.093370 2.820466 2.635073 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184146 2.624528 34 H 2.746413 1.088995 2.863252 4.224676 3.072331 35 H 2.167545 4.191446 3.541568 1.090542 2.755587 36 H 2.171109 4.245534 2.704412 1.092564 3.447502 37 H 2.163678 4.706012 4.018102 1.092474 2.726291 38 H 3.224472 2.424238 2.713669 3.780689 3.754847 39 H 3.754620 3.880249 2.130405 3.633750 4.938848 40 H 5.160706 5.067991 3.424296 5.641655 6.474505 41 H 5.625664 5.706045 3.422494 5.392154 7.024244 42 H 4.987938 2.864166 3.752780 6.272074 5.569078 43 H 4.950316 5.421685 7.181548 5.813781 3.495957 44 H 6.467530 4.458257 4.880717 7.254569 7.021157 45 H 6.338566 6.920588 8.607331 6.861676 4.845970 46 H 4.582868 5.062825 6.147749 4.727708 3.726418 47 H 8.289246 8.742213 10.415544 8.629922 6.866063 48 H 7.054411 7.379877 8.513113 7.064613 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630542 6.796697 0.000000 19 C 1.383865 2.783044 7.992285 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512191 4.146608 6.838972 4.231638 4.779701 22 C 6.655543 7.280631 1.367524 8.010961 8.550804 23 C 2.364912 2.384077 8.635265 1.385967 1.384972 24 C 7.900524 7.769766 1.475712 9.254045 9.142607 25 C 4.684378 4.172366 7.311605 5.295848 4.835220 26 C 9.124094 9.134300 2.510020 10.489371 10.501547 27 C 8.073691 7.529184 2.484021 9.380162 8.907310 28 C 10.313374 10.123053 3.780481 11.671344 11.503164 29 C 9.392471 8.694715 3.763646 10.680723 10.061190 30 C 10.434954 9.928163 4.269690 11.759678 11.305400 31 C 11.782685 11.147539 5.704853 13.092393 12.514312 32 H 2.751624 3.851073 4.310076 3.981711 4.821295 33 H 4.138235 4.472327 3.619648 5.461279 5.724295 34 H 2.923691 4.160117 4.698701 4.202666 5.157705 35 H 4.564437 3.834094 4.110049 5.586319 4.990233 36 H 3.375783 3.006448 5.356520 4.162744 3.855260 37 H 4.557380 4.631745 4.321678 5.525831 5.585494 38 H 3.997460 2.872395 4.913060 5.045464 4.186749 39 H 3.350795 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647404 1.082440 3.409952 41 H 3.839256 2.163306 8.902029 3.399864 1.083115 42 H 3.413423 4.633238 7.090478 4.059965 5.146720 43 H 7.572829 8.317702 2.212357 8.917984 9.575037 44 H 5.568851 4.711400 8.037539 6.063851 5.265451 45 H 9.262018 9.535380 2.740327 10.627903 10.875470 46 H 7.296734 6.558378 2.673253 8.561043 7.928149 47 H 11.252737 11.158061 4.654797 12.618362 12.535889 48 H 9.717801 8.765431 4.630817 10.952206 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793427 8.844265 0.000000 24 C 7.842892 2.537897 9.783393 0.000000 25 C 2.091282 7.716061 5.337620 8.015657 0.000000 26 C 8.968565 3.031572 11.090632 1.400532 9.218893 27 C 7.911764 3.763489 9.721581 1.400280 7.722716 28 C 9.999001 4.411665 12.189173 2.421699 10.037876 29 C 9.059532 4.946481 10.951926 2.422017 8.677943 30 C 10.040926 5.207938 12.127680 2.794163 9.793535 31 C 11.272913 6.619145 13.399375 4.229348 10.874104 32 H 4.832719 4.221107 4.846561 5.693977 5.970461 33 H 3.238961 3.841566 6.110556 4.617335 3.884532 34 H 2.644533 4.519179 5.146462 5.957240 4.136237 35 H 6.343417 4.880600 5.735336 4.918568 6.513551 36 H 6.019898 5.791771 4.337561 6.413337 6.495716 37 H 6.910558 4.657014 5.955678 5.393459 7.551916 38 H 3.704684 5.656257 5.087380 5.588683 3.184522 39 H 4.595938 7.261581 3.369160 7.389753 4.182969 40 H 4.722133 8.516173 2.161388 9.973680 6.026402 41 H 5.584144 9.420611 2.144251 9.811964 5.309051 42 H 1.080325 6.935551 4.875531 8.213517 3.150642 43 H 7.626836 1.079885 9.814515 2.942679 8.520652 44 H 3.135540 8.553159 5.900937 8.605735 1.080410 45 H 9.184258 2.744567 11.344293 2.162199 9.659356 46 H 7.221981 4.025510 8.807299 2.146580 6.913782 47 H 10.899144 5.074820 13.184696 3.404353 11.000422 48 H 9.326903 5.884774 11.093178 3.404988 8.707372 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149326 8.073747 7.527794 8.391042 33 H 5.757468 4.828206 6.832095 6.066792 6.965403 34 H 7.023401 6.362491 8.230661 7.672573 8.517311 35 H 6.212379 4.762267 7.163742 5.942834 7.048798 36 H 7.669823 6.423042 8.738885 7.661722 8.736524 37 H 6.492519 5.654662 7.606964 6.901292 7.786417 38 H 6.948163 5.177792 7.789824 6.254129 7.489407 39 H 8.782791 6.971160 9.663792 8.044027 9.336557 40 H 11.150992 10.207366 12.381697 11.535184 12.558727 41 H 11.193707 9.449233 12.122568 10.524492 11.819398 42 H 9.270856 8.448402 10.383482 9.653785 10.558106 43 H 2.929467 4.299339 4.257899 5.300041 5.282892 44 H 9.812725 8.162254 10.524426 8.998376 10.153214 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279784 3.311409 0.000000 34 H 9.881612 2.593495 1.778245 0.000000 35 H 8.298144 3.058454 4.283793 4.731116 0.000000 36 H 10.024224 2.492585 4.743926 4.530578 1.775881 37 H 9.105315 2.474359 4.898115 4.856636 1.774419 38 H 8.656413 4.034875 2.572677 3.479115 3.481536 39 H 10.486963 4.306990 4.508513 4.617256 3.520161 40 H 13.918155 4.511758 6.141408 4.678065 6.461835 41 H 12.964752 5.797293 6.571440 6.157516 5.546188 42 H 11.838332 4.756437 3.632058 2.540606 6.742308 43 H 6.622807 5.156435 4.671932 5.293429 5.938701 44 H 11.138609 6.907501 4.774801 5.187903 7.120416 45 H 4.583630 6.828219 6.012128 7.076283 6.644647 46 H 4.597356 5.589821 4.283223 5.827530 3.960699 47 H 2.675805 8.947589 7.746655 9.088674 8.163817 48 H 2.675812 8.059963 6.517554 8.175639 6.188143 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815712 0.000000 39 H 3.152539 4.691465 2.393582 0.000000 40 H 4.970560 6.179399 6.022934 4.948347 0.000000 41 H 4.520232 6.286863 4.733697 2.493945 4.298062 42 H 6.245964 7.042924 4.522059 5.254047 4.318831 43 H 6.830349 5.623622 6.644748 8.319412 9.355921 44 H 7.183438 8.308056 3.708368 4.557565 6.825327 45 H 7.949730 6.655180 7.500105 9.294511 11.201759 46 H 5.631563 5.100225 4.219231 5.944303 9.440552 47 H 9.706811 8.492918 8.836086 10.724629 13.291456 48 H 7.932141 7.349007 6.309529 8.009289 11.863950 41 42 43 44 45 41 H 0.000000 42 H 6.041884 0.000000 43 H 10.463816 7.606608 0.000000 44 H 5.539640 4.166563 9.360735 0.000000 45 H 11.637222 9.364648 2.295263 10.334915 0.000000 46 H 8.426102 7.827873 4.765974 7.323242 4.294920 47 H 13.175586 11.237023 4.714670 11.497227 2.454834 48 H 10.460058 10.014730 6.315973 8.904595 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9299020822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8877851790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3387. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3387. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2865 1257. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 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 0.000000533 -0.000003392 -0.000002325 2 9 0.000000353 -0.000002212 -0.000000418 3 9 -0.000000306 0.000002008 0.000000489 4 8 -0.000000323 0.000001542 0.000000611 5 7 0.000000325 -0.000001035 0.000003233 6 7 0.000000181 -0.000000654 -0.000001764 7 7 -0.000000006 0.000000567 0.000004208 8 7 0.000000157 -0.000000635 0.000005614 9 7 -0.000000263 0.000001961 -0.000000602 10 6 0.000000047 0.000000176 0.000000297 11 6 0.000000022 -0.000000357 -0.000001762 12 6 0.000000244 -0.000001246 0.000001633 13 6 -0.000000076 0.000000610 0.000000012 14 6 -0.000000273 0.000001210 -0.000003113 15 6 0.000000124 -0.000001073 -0.000001759 16 6 -0.000000029 -0.000000751 0.000000024 17 6 -0.000000366 0.000002486 0.000000714 18 6 0.000000058 -0.000001496 -0.000001866 19 6 0.000000153 -0.000000127 0.000000132 20 6 -0.000000547 0.000002834 0.000000677 21 6 0.000000518 -0.000001614 0.000004135 22 6 0.000000525 -0.000003300 -0.000002081 23 6 -0.000000306 0.000001612 0.000000275 24 6 0.000000122 -0.000000781 -0.000001551 25 6 -0.000000109 0.000000622 0.000005623 26 6 0.000000327 -0.000001839 -0.000001989 27 6 -0.000000190 0.000000932 -0.000000880 28 6 0.000000180 -0.000001097 -0.000001735 29 6 -0.000000264 0.000001606 -0.000000569 30 6 -0.000000072 0.000000667 -0.000001089 31 6 -0.000000430 0.000001267 -0.000000684 32 1 0.000000255 -0.000001408 -0.000002173 33 1 0.000000249 -0.000001514 0.000001647 34 1 0.000000474 -0.000002539 0.000001043 35 1 -0.000000416 0.000002184 -0.000002742 36 1 -0.000000354 0.000001752 -0.000003031 37 1 -0.000000222 0.000000703 -0.000004418 38 1 -0.000000245 0.000001798 0.000001937 39 1 -0.000000571 0.000003354 0.000000767 40 1 0.000000181 -0.000001182 -0.000000207 41 1 -0.000000726 0.000004224 0.000000938 42 1 0.000000573 -0.000002855 0.000003724 43 1 0.000000699 -0.000004344 -0.000002305 44 1 -0.000000135 0.000001627 0.000006539 45 1 0.000000474 -0.000003024 -0.000002637 46 1 -0.000000294 0.000001642 -0.000000439 47 1 0.000000265 -0.000001816 -0.000002146 48 1 -0.000000517 0.000002905 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000038 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 138 139 208 DE= -4.46D-11 DEPred=-4.49D-11 R= 9.92D-01 Trust test= 9.92D-01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00305 0.00375 0.00514 0.00624 0.00668 Eigenvalues --- 0.01040 0.01106 0.01199 0.01582 0.01794 Eigenvalues --- 0.01850 0.01912 0.02002 0.02105 0.02119 Eigenvalues --- 0.02151 0.02167 0.02201 0.02206 0.02214 Eigenvalues --- 0.02238 0.02249 0.02260 0.02271 0.02284 Eigenvalues --- 0.02300 0.02322 0.02359 0.02432 0.02496 Eigenvalues --- 0.02547 0.02769 0.03998 0.04168 0.04855 Eigenvalues --- 0.04984 0.05319 0.05563 0.05613 0.05674 Eigenvalues --- 0.05847 0.06464 0.06784 0.07137 0.07186 Eigenvalues --- 0.08357 0.08470 0.08690 0.09368 0.12472 Eigenvalues --- 0.14558 0.15376 0.15754 0.15891 0.15961 Eigenvalues --- 0.15996 0.16000 0.16010 0.16012 0.16018 Eigenvalues --- 0.16051 0.16101 0.16220 0.16577 0.17401 Eigenvalues --- 0.19244 0.19541 0.21913 0.22141 0.22511 Eigenvalues --- 0.22930 0.23168 0.23347 0.23982 0.24295 Eigenvalues --- 0.24667 0.24874 0.25029 0.25131 0.25331 Eigenvalues --- 0.25872 0.26433 0.26706 0.27516 0.28542 Eigenvalues --- 0.29039 0.29846 0.30437 0.31875 0.32419 Eigenvalues --- 0.32898 0.33832 0.34511 0.34565 0.34619 Eigenvalues --- 0.34678 0.34991 0.35078 0.35332 0.35476 Eigenvalues --- 0.35518 0.35550 0.35621 0.35650 0.35722 Eigenvalues --- 0.35791 0.36045 0.36093 0.36361 0.37461 Eigenvalues --- 0.39381 0.40822 0.42213 0.42623 0.43174 Eigenvalues --- 0.43718 0.44113 0.45949 0.46279 0.46763 Eigenvalues --- 0.46978 0.47183 0.47653 0.47783 0.48076 Eigenvalues --- 0.49119 0.50342 0.50499 0.52384 0.52506 Eigenvalues --- 0.53547 0.54971 0.56301 0.60887 0.63314 Eigenvalues --- 0.66446 0.69665 1.30254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.60459334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04921454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.542887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701347 2.596187 2 9 0 -3.549687 -0.999799 1.766534 3 9 0 -6.991866 -0.956849 -1.398965 4 8 0 -0.814832 0.236472 -1.265655 5 7 0 -2.119173 2.019123 0.700677 6 7 0 1.555768 -1.052697 0.249863 7 7 0 -1.848919 2.725758 -0.421594 8 7 0 -3.658747 3.572148 0.623507 9 7 0 8.633137 0.990353 -1.670468 10 6 0 -1.514147 -0.222375 -0.134591 11 6 0 -0.878719 -1.580864 0.288814 12 6 0 -1.367172 0.817511 1.004017 13 6 0 -2.998762 -0.433024 -0.467692 14 6 0 -0.818952 -2.561864 -0.886568 15 6 0 0.489496 -1.408414 0.897812 16 6 0 -3.943044 -0.806077 0.487345 17 6 0 -3.470915 -0.247501 -1.767019 18 6 0 2.659020 -0.984282 1.074835 19 6 0 -5.286140 -0.988385 0.208171 20 6 0 -4.810074 -0.419800 -2.100272 21 6 0 -3.203768 2.529757 1.300521 22 6 0 2.417582 -1.300405 2.383230 23 6 0 -5.695401 -0.787338 -1.100642 24 6 0 3.954069 -0.573989 0.498436 25 6 0 -2.799253 3.644585 -0.421974 26 6 0 5.152256 -0.726564 1.207349 27 6 0 3.990499 -0.017029 -0.785796 28 6 0 6.357683 -0.323856 0.655589 29 6 0 5.190529 0.387180 -1.349126 30 6 0 6.379741 0.236139 -0.627242 31 6 0 7.625937 0.652968 -1.204310 32 1 0 -1.530212 -1.997648 1.061669 33 1 0 -0.313019 1.081595 1.107507 34 1 0 -1.735189 0.429373 1.952607 35 1 0 -0.160321 -2.178877 -1.666828 36 1 0 -1.815105 -2.714646 -1.308507 37 1 0 -0.436404 -3.527083 -0.546703 38 1 0 -1.012705 1.183280 -1.366109 39 1 0 -2.758107 0.033306 -2.532455 40 1 0 -5.983043 -1.274835 0.985313 41 1 0 -5.163980 -0.273347 -3.113405 42 1 0 -3.613118 2.120640 2.212748 43 1 0 3.102497 -1.307235 3.218093 44 1 0 -2.866881 4.390554 -1.200590 45 1 0 5.152770 -1.174187 2.194898 46 1 0 3.064213 0.097100 -1.336121 47 1 0 7.280690 -0.446779 1.210497 48 1 0 5.210186 0.820074 -2.342814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599900 4.266376 6.292658 0.000000 5 N 5.073738 3.506609 6.083424 2.957298 0.000000 6 N 2.560114 5.326233 8.705738 3.094914 4.810874 7 N 5.960648 4.643306 6.400528 2.824593 1.353463 8 N 7.159235 4.713926 5.975942 4.773208 2.188179 9 N 9.348039 12.813855 15.748207 9.486639 11.058611 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107308 6.372485 2.392313 3.829917 12 C 3.663065 2.940649 6.368663 2.407093 1.449619 13 C 5.014798 2.369919 4.133588 2.419612 2.855134 14 C 3.920869 4.115326 6.398710 2.823899 5.019498 15 C 1.745048 4.151704 7.838998 3.014550 4.311848 16 C 5.234239 1.352251 3.588345 3.734384 3.369536 17 C 6.251303 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247138 9.962934 4.363001 5.656109 19 C 6.542568 2.333216 2.343797 4.864672 4.395151 20 C 7.400017 4.108183 2.353820 4.133914 4.586351 21 C 5.942867 3.576953 5.813203 4.189442 1.340487 22 C 1.715562 6.006577 10.146957 5.111247 5.867912 23 C 7.497681 3.587469 1.341101 4.989526 4.889824 24 C 3.981617 7.622055 11.115764 5.148910 6.606769 25 C 7.097832 5.188739 6.301246 4.032984 2.089253 26 C 4.705642 8.724170 12.422786 6.530645 7.789043 27 C 4.968937 8.020886 11.039546 4.835879 6.609358 28 C 6.079628 9.992351 13.521551 7.446483 8.794810 29 C 6.287199 9.382027 12.256413 6.007832 7.765094 30 C 6.759446 10.288403 13.446883 7.222842 8.784870 31 C 8.190483 11.681272 14.707466 8.451260 10.023099 32 H 2.775281 2.360258 6.080103 3.304465 4.075738 33 H 3.334537 3.904169 7.419209 2.568647 2.075250 34 H 3.346043 2.317230 6.386494 3.352831 2.059631 35 H 4.387959 4.966488 6.945151 2.534410 5.202440 36 H 4.787584 3.924966 5.467805 3.116324 5.151490 37 H 3.827541 4.629337 7.092710 3.850253 5.928581 38 H 5.212929 4.584274 6.350717 0.972466 2.488878 39 H 6.458440 4.491682 4.493320 2.328600 3.847707 40 H 6.948982 2.570443 2.608375 5.836207 5.085339 41 H 8.352835 5.191097 2.597624 4.752809 5.391984 42 H 5.822936 3.152819 5.825062 4.845593 2.128035 43 H 2.452448 6.815650 11.105681 6.150811 6.683403 44 H 8.043887 6.190796 6.756447 4.633739 3.130106 45 H 4.439306 8.714738 12.667094 7.041140 8.081527 46 H 4.898186 7.387376 10.111355 3.882188 5.891538 47 H 6.780267 10.858732 14.518103 8.493270 9.731290 48 H 7.108246 9.845509 12.366826 6.148309 8.026211 6 7 8 9 10 6 N 0.000000 7 N 5.130251 0.000000 8 N 6.979969 2.254792 0.000000 9 N 7.612547 10.697888 12.767866 0.000000 10 C 3.203376 2.980928 4.424073 10.334263 0.000000 11 C 2.491426 4.471349 5.864649 10.046160 1.558375 12 C 3.551057 2.430197 3.603350 10.353208 1.548997 13 C 4.652163 3.361871 4.203296 11.780227 1.536038 14 C 3.034528 5.407031 6.926099 10.127918 2.553815 15 C 1.297424 4.929544 6.487616 8.869556 2.546985 16 C 5.509460 4.205401 4.389558 12.885792 2.574307 17 C 5.475737 3.644354 4.509946 12.167566 2.548410 18 C 1.379284 6.027040 7.802495 6.864834 4.411183 19 C 6.842338 5.099604 4.859977 14.184180 3.864220 20 C 6.815251 4.634754 4.967914 13.523801 3.842658 21 C 6.049053 2.199935 1.323606 12.300766 3.533921 22 C 2.314160 6.502311 7.984996 7.766155 4.791665 23 C 7.380632 5.253416 5.111337 14.449633 4.328432 24 C 2.458210 6.738653 8.669547 5.389340 5.515953 25 C 6.440655 1.321884 1.355362 11.802679 4.085029 26 C 3.736023 7.974235 9.821077 4.831787 6.818793 27 C 2.841322 6.461758 8.566171 4.832344 5.546833 28 C 4.873829 8.820929 10.747499 3.509327 7.912041 29 C 4.223920 7.475499 9.609630 3.509790 6.841004 30 C 5.069627 8.599496 10.651974 2.595179 7.922525 31 C 6.470769 9.730467 11.798585 1.159993 9.244006 32 H 3.327947 4.961069 5.978735 10.940127 2.140768 33 H 2.963633 2.720370 4.198929 9.367987 2.164683 34 H 3.990773 3.305019 3.917093 10.997434 2.197733 35 H 2.808371 5.334549 7.110478 9.347135 2.829928 36 H 4.068584 5.512328 6.830481 11.091609 2.771294 37 H 3.275035 6.411621 7.883652 10.194442 3.500352 38 H 3.769352 1.992637 4.082499 9.652571 1.934928 39 H 5.246924 3.540008 4.826453 11.463830 2.713404 40 H 7.577857 5.922425 5.387624 15.027208 4.725769 41 H 7.554732 5.218249 5.569387 13.929804 4.711392 42 H 6.374979 3.227743 2.152822 12.896808 3.924971 43 H 3.356717 7.350433 8.732392 7.730777 5.807823 44 H 7.161887 2.101101 2.150388 12.001357 4.923958 45 H 4.091007 8.430851 10.131130 5.633759 7.126026 46 H 2.472405 5.646687 7.817563 5.650009 4.744167 47 H 5.836496 9.801962 11.669087 3.492051 8.899931 48 H 4.856337 7.560005 9.748382 3.492511 7.153992 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838016 4.492071 17 C 3.567041 3.638493 1.394848 3.628274 4.912627 18 C 3.672783 4.411541 5.890142 4.293269 2.217670 19 C 4.447797 4.387818 2.448942 4.861075 5.831810 20 C 4.744613 4.798034 2.438513 4.689410 6.168575 21 C 4.829763 2.528396 3.456396 6.032852 5.414016 22 C 3.915461 4.551060 6.181980 4.770535 2.436318 23 C 5.075500 5.073332 2.792495 5.193700 6.529358 24 C 4.941009 5.523358 7.021049 5.352720 3.585949 25 C 5.612396 3.475148 4.082743 6.531266 6.171751 26 C 6.160048 6.702868 8.326525 6.588486 4.722506 27 C 5.225863 5.710037 7.008852 5.442165 4.126440 28 C 7.353918 7.816489 9.424263 7.674049 5.972483 29 C 6.587246 6.980394 8.277327 6.710044 5.511134 30 C 7.538295 7.938114 9.403699 7.727694 6.302803 31 C 8.919001 9.261737 10.705429 9.041695 7.719909 32 H 1.093369 2.820465 2.635076 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184148 2.624528 34 H 2.746416 1.088995 2.863248 4.224677 3.072341 35 H 2.167545 4.191448 3.541564 1.090542 2.755586 36 H 2.171109 4.245532 2.704406 1.092564 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726293 38 H 3.224471 2.424238 2.713672 3.780688 3.754840 39 H 3.754624 3.880246 2.130405 3.633754 4.938847 40 H 5.160707 5.067991 3.424296 5.641650 6.474509 41 H 5.625669 5.706040 3.422494 5.392159 7.024246 42 H 4.987944 2.864166 3.752784 6.272077 5.569086 43 H 4.950316 5.421680 7.181546 5.813785 3.495957 44 H 6.467530 4.458257 4.880721 7.254567 7.021153 45 H 6.338564 6.920599 8.607332 6.861672 4.845969 46 H 4.582869 5.062846 6.147753 4.727702 3.726419 47 H 8.289246 8.742229 10.415548 8.629917 6.866063 48 H 7.054412 7.379900 8.513117 7.064606 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796697 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512203 4.146605 6.838983 4.231646 4.779696 22 C 6.655546 7.280629 1.367524 8.010965 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769766 1.475712 9.254050 9.142607 25 C 4.684390 4.172363 7.311607 5.295857 4.835216 26 C 9.124100 9.134300 2.510020 10.489376 10.501547 27 C 8.073697 7.529183 2.484021 9.380167 8.907309 28 C 10.313380 10.123053 3.780481 11.671350 11.503164 29 C 9.392478 8.694715 3.763646 10.680728 10.061188 30 C 10.434960 9.928163 4.269690 11.759683 11.305399 31 C 11.782691 11.147538 5.704853 13.092397 12.514310 32 H 2.751626 3.851080 4.310075 3.981716 4.821303 33 H 4.138235 4.472327 3.619659 5.461278 5.724294 34 H 2.923688 4.160111 4.698721 4.202660 5.157697 35 H 4.564431 3.834094 4.110043 5.586315 4.990234 36 H 3.375773 3.006450 5.356517 4.162736 3.855263 37 H 4.557373 4.631747 4.321675 5.525827 5.585497 38 H 3.997464 2.872396 4.913054 5.045467 4.186750 39 H 3.350795 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413435 4.633234 7.090494 4.059971 5.146715 43 H 7.572832 8.317699 2.212357 8.917989 9.575037 44 H 5.568862 4.711397 8.037538 6.063861 5.265448 45 H 9.262023 9.535380 2.740327 10.627909 10.875470 46 H 7.296740 6.558378 2.673252 8.561047 7.928147 47 H 11.252743 11.158060 4.654798 12.618368 12.535888 48 H 9.717808 8.765430 4.630817 10.952210 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793427 8.844269 0.000000 24 C 7.842908 2.537896 9.783396 0.000000 25 C 2.091282 7.716052 5.337622 8.015664 0.000000 26 C 8.968581 3.031573 11.090635 1.400532 9.218901 27 C 7.911783 3.763488 9.721582 1.400280 7.722727 28 C 9.999019 4.411665 12.189176 2.421699 10.037885 29 C 9.059552 4.946479 10.951928 2.422017 8.677956 30 C 10.040946 5.207937 12.127682 2.794163 9.793547 31 C 11.272933 6.619144 13.399376 4.229348 10.874116 32 H 4.832725 4.221107 4.846569 5.693977 5.970465 33 H 3.238959 3.841558 6.110554 4.617354 3.884532 34 H 2.644533 4.519189 5.146455 5.957264 4.136237 35 H 6.343419 4.880601 5.735334 4.918560 6.513550 36 H 6.019898 5.791773 4.337559 6.413331 6.495714 37 H 6.910561 4.657021 5.955678 5.393453 7.551916 38 H 3.704682 5.656244 5.087382 5.588682 3.184520 39 H 4.595931 7.261576 3.369160 7.389750 4.182960 40 H 4.722144 8.516180 2.161388 9.973687 6.026414 41 H 5.584136 9.420612 2.144251 9.811962 5.309042 42 H 1.080325 6.935556 4.875530 8.213537 3.150641 43 H 7.626832 1.079885 9.814518 2.942678 8.520637 44 H 3.135540 8.553147 5.900940 8.605738 1.080410 45 H 9.184271 2.744568 11.344296 2.162199 9.659361 46 H 7.222000 4.025509 8.807300 2.146579 6.913794 47 H 10.899161 5.074820 13.184699 3.404353 11.000430 48 H 9.326925 5.884773 11.093178 3.404988 8.707388 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435185 32 H 6.803841 6.149327 8.073746 7.527795 8.391041 33 H 5.757485 4.828233 6.832114 6.066820 6.965428 34 H 7.023425 6.362517 8.230686 7.672600 8.517338 35 H 6.212373 4.762258 7.163735 5.942826 7.048790 36 H 7.669819 6.423036 8.738879 7.661715 8.736518 37 H 6.492513 5.654654 7.606957 6.901284 7.786409 38 H 6.948160 5.177794 7.789823 6.254133 7.489409 39 H 8.782789 6.971157 9.663789 8.044023 9.336554 40 H 11.151000 10.207372 12.381705 11.535191 12.558734 41 H 11.193706 9.449230 12.122565 10.524488 11.819394 42 H 9.270877 8.448424 10.383505 9.653809 10.558130 43 H 2.929468 4.299338 4.257898 5.300038 5.282890 44 H 9.812727 8.162261 10.524431 8.998385 10.153221 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279809 3.311404 0.000000 34 H 9.881639 2.593495 1.778245 0.000000 35 H 8.298137 3.058454 4.283798 4.731119 0.000000 36 H 10.024218 2.492586 4.743926 4.530575 1.775881 37 H 9.105307 2.474358 4.898117 4.856639 1.774419 38 H 8.656416 4.034875 2.572679 3.479114 3.481535 39 H 10.486959 4.306997 4.508513 4.617251 3.520164 40 H 13.918161 4.511762 6.141406 4.678061 6.461830 41 H 12.964747 5.797303 6.571438 6.157508 5.546191 42 H 11.838356 4.756445 3.632055 2.540605 6.742311 43 H 6.622805 5.156436 4.671919 5.293436 5.938703 44 H 11.138617 6.907505 4.774802 5.187903 7.120412 45 H 4.583630 6.828217 6.012139 7.076304 6.644642 46 H 4.597356 5.589822 4.283252 5.827555 3.960689 47 H 2.675805 8.947588 7.746673 9.088698 8.163810 48 H 2.675811 8.059964 6.517584 8.175666 6.188134 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815711 0.000000 39 H 3.152545 4.691469 2.393581 0.000000 40 H 4.970551 6.179393 6.022938 4.948347 0.000000 41 H 4.520239 6.286870 4.733697 2.493946 4.298062 42 H 6.245964 7.042929 4.522058 5.254041 4.318842 43 H 6.830353 5.623632 6.644731 8.319406 9.355929 44 H 7.183435 8.308055 3.708366 4.557555 6.825340 45 H 7.949726 6.655176 7.500100 9.294508 11.201766 46 H 5.631556 5.100217 4.219236 5.944300 9.440557 47 H 9.706806 8.492913 8.836084 10.724626 13.291463 48 H 7.932134 7.348998 6.309536 8.009286 11.863956 41 42 43 44 45 41 H 0.000000 42 H 6.041875 0.000000 43 H 10.463815 7.606610 0.000000 44 H 5.539631 4.166563 9.360717 0.000000 45 H 11.637222 9.364667 2.295266 10.334916 0.000000 46 H 8.426099 7.827894 4.765971 7.323250 4.294920 47 H 13.175584 11.237045 4.714670 11.497231 2.454834 48 H 10.460053 10.014754 6.315970 8.904607 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294907807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873738979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 114. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2285 2029. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000633 -0.000003601 -0.000002300 2 9 0.000000437 -0.000002271 -0.000000320 3 9 -0.000000310 0.000001996 0.000000477 4 8 -0.000000236 0.000001713 0.000000696 5 7 0.000000240 -0.000000756 0.000003221 6 7 0.000000048 -0.000000126 -0.000001593 7 7 -0.000000004 0.000000590 0.000003938 8 7 0.000000259 -0.000000835 0.000005762 9 7 -0.000000472 0.000001921 -0.000000435 10 6 -0.000000057 0.000000199 0.000000074 11 6 -0.000000037 -0.000000285 -0.000001795 12 6 0.000000280 -0.000001497 0.000001415 13 6 -0.000000037 0.000000735 0.000000373 14 6 -0.000000250 0.000001158 -0.000003047 15 6 0.000000171 -0.000001364 -0.000001838 16 6 0.000000043 -0.000000467 0.000000009 17 6 -0.000000465 0.000002373 0.000000444 18 6 0.000000378 -0.000001636 -0.000001761 19 6 -0.000000054 -0.000000159 -0.000000045 20 6 -0.000000492 0.000002857 0.000000699 21 6 0.000000116 -0.000001511 0.000004192 22 6 0.000000466 -0.000003178 -0.000002252 23 6 -0.000000236 0.000001558 0.000000388 24 6 0.000000087 -0.000000781 -0.000001527 25 6 0.000000135 0.000000430 0.000005623 26 6 0.000000152 -0.000001778 -0.000002070 27 6 -0.000000158 0.000000837 -0.000000696 28 6 0.000000104 -0.000001124 -0.000001672 29 6 -0.000000454 0.000001642 -0.000000659 30 6 -0.000000258 0.000000601 -0.000000893 31 6 0.000000149 0.000001397 -0.000001083 32 1 0.000000180 -0.000001450 -0.000002109 33 1 0.000000354 -0.000001499 0.000001575 34 1 0.000000457 -0.000002555 0.000001125 35 1 -0.000000444 0.000002153 -0.000002718 36 1 -0.000000355 0.000001718 -0.000003046 37 1 -0.000000197 0.000000696 -0.000004440 38 1 -0.000000310 0.000001793 0.000001937 39 1 -0.000000596 0.000003375 0.000000786 40 1 0.000000206 -0.000001135 -0.000000183 41 1 -0.000000667 0.000004183 0.000000954 42 1 0.000000634 -0.000002831 0.000003758 43 1 0.000000692 -0.000004373 -0.000002318 44 1 -0.000000158 0.000001624 0.000006586 45 1 0.000000501 -0.000003084 -0.000002608 46 1 -0.000000289 0.000001650 -0.000000487 47 1 0.000000307 -0.000001840 -0.000002128 48 1 -0.000000491 0.000002935 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000001810 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 0.000000066 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 138 139 209 DE= 4.00D-11 DEPred=-8.54D-12 R=-4.68D+00 Trust test=-4.68D+00 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00305 0.00359 0.00554 0.00630 0.00671 Eigenvalues --- 0.01048 0.01079 0.01198 0.01583 0.01793 Eigenvalues --- 0.01856 0.01924 0.02002 0.02106 0.02119 Eigenvalues --- 0.02151 0.02167 0.02201 0.02206 0.02214 Eigenvalues --- 0.02238 0.02249 0.02260 0.02273 0.02284 Eigenvalues --- 0.02302 0.02327 0.02360 0.02433 0.02495 Eigenvalues --- 0.02552 0.02775 0.03998 0.04166 0.04840 Eigenvalues --- 0.04975 0.05319 0.05563 0.05612 0.05672 Eigenvalues --- 0.05843 0.06452 0.06773 0.07120 0.07211 Eigenvalues --- 0.08316 0.08436 0.08669 0.09367 0.12469 Eigenvalues --- 0.14556 0.15363 0.15754 0.15882 0.15962 Eigenvalues --- 0.15997 0.16000 0.16011 0.16012 0.16019 Eigenvalues --- 0.16050 0.16100 0.16215 0.16589 0.17393 Eigenvalues --- 0.19245 0.19542 0.21909 0.22139 0.22540 Eigenvalues --- 0.22931 0.23180 0.23381 0.23975 0.24332 Eigenvalues --- 0.24663 0.24874 0.25029 0.25146 0.25323 Eigenvalues --- 0.25876 0.26440 0.26707 0.27533 0.28554 Eigenvalues --- 0.29030 0.29826 0.30442 0.31870 0.32447 Eigenvalues --- 0.32891 0.33822 0.34511 0.34564 0.34619 Eigenvalues --- 0.34679 0.34989 0.35080 0.35328 0.35472 Eigenvalues --- 0.35510 0.35548 0.35622 0.35651 0.35722 Eigenvalues --- 0.35791 0.36045 0.36093 0.36375 0.37480 Eigenvalues --- 0.39407 0.40818 0.42205 0.42623 0.43180 Eigenvalues --- 0.43742 0.44113 0.45968 0.46356 0.46759 Eigenvalues --- 0.46959 0.47209 0.47652 0.47787 0.48107 Eigenvalues --- 0.49095 0.50342 0.50539 0.52435 0.52500 Eigenvalues --- 0.53583 0.54970 0.56301 0.60859 0.63306 Eigenvalues --- 0.66455 0.69453 1.30201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.23169328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05028313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 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0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.773654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701390 2.596175 2 9 0 -3.549681 -0.999760 1.766546 3 9 0 -6.991873 -0.956846 -1.398941 4 8 0 -0.814835 0.236460 -1.265671 5 7 0 -2.119153 2.019125 0.700665 6 7 0 1.555763 -1.052696 0.249861 7 7 0 -1.848909 2.725753 -0.421612 8 7 0 -3.658726 3.572150 0.623502 9 7 0 8.633129 0.990389 -1.670443 10 6 0 -1.514145 -0.222379 -0.134601 11 6 0 -0.878723 -1.580870 0.288805 12 6 0 -1.367152 0.817510 1.004001 13 6 0 -2.998763 -0.433021 -0.467690 14 6 0 -0.818959 -2.561872 -0.886574 15 6 0 0.489492 -1.408428 0.897805 16 6 0 -3.943043 -0.806055 0.487356 17 6 0 -3.470920 -0.247516 -1.767019 18 6 0 2.659016 -0.984293 1.074834 19 6 0 -5.286141 -0.988362 0.208190 20 6 0 -4.810082 -0.419815 -2.100264 21 6 0 -3.203742 2.529762 1.300516 22 6 0 2.417578 -1.300438 2.383223 23 6 0 -5.695406 -0.787335 -1.100625 24 6 0 3.954062 -0.573988 0.498441 25 6 0 -2.799242 3.644581 -0.421988 26 6 0 5.152250 -0.726568 1.207351 27 6 0 3.990491 -0.017014 -0.785785 28 6 0 6.357676 -0.323850 0.655596 29 6 0 5.190520 0.387205 -1.349111 30 6 0 6.379732 0.236159 -0.627229 31 6 0 7.625928 0.652996 -1.204292 32 1 0 -1.530219 -1.997651 1.061660 33 1 0 -0.312997 1.081589 1.107476 34 1 0 -1.735159 0.429379 1.952598 35 1 0 -0.160328 -2.178888 -1.666836 36 1 0 -1.815112 -2.714654 -1.308513 37 1 0 -0.436411 -3.527092 -0.546708 38 1 0 -1.012710 1.183267 -1.366130 39 1 0 -2.758115 0.033278 -2.532461 40 1 0 -5.983043 -1.274796 0.985338 41 1 0 -5.163990 -0.273377 -3.113399 42 1 0 -3.613082 2.120650 2.212750 43 1 0 3.102494 -1.307280 3.218086 44 1 0 -2.866877 4.390547 -1.200606 45 1 0 5.152765 -1.174202 2.194896 46 1 0 3.064205 0.097120 -1.336109 47 1 0 7.280683 -0.446778 1.210503 48 1 0 5.210176 0.820110 -2.342794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755347 4.676626 0.000000 4 O 4.599917 4.266376 6.292657 0.000000 5 N 5.073757 3.506591 6.083432 2.957299 0.000000 6 N 2.560114 5.326227 8.705734 3.094914 4.810853 7 N 5.960674 4.643288 6.400530 2.824593 1.353463 8 N 7.159252 4.713895 5.975947 4.773208 2.188179 9 N 9.348040 12.813838 15.748210 9.486637 11.058572 10 C 3.851079 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107318 6.372479 2.392314 3.829916 12 C 3.663083 2.940643 6.368670 2.407091 1.449619 13 C 5.014801 2.369919 4.133588 2.419611 2.855134 14 C 3.920858 4.115348 6.398711 2.823897 5.019499 15 C 1.745048 4.151704 7.838992 3.014557 4.311845 16 C 5.234239 1.352251 3.588344 3.734384 3.369528 17 C 6.251304 3.613608 3.610504 2.745973 3.613087 18 C 2.534346 6.247129 9.962929 4.363008 5.656095 19 C 6.542564 2.333216 2.343797 4.864672 4.395148 20 C 7.400013 4.108183 2.353820 4.133913 4.586364 21 C 5.942880 3.576924 5.813212 4.189442 1.340487 22 C 1.715562 6.006570 10.146950 5.111260 5.867915 23 C 7.497675 3.587469 1.341101 4.989526 4.889832 24 C 3.981617 7.622043 11.115761 5.148912 6.606744 25 C 7.097855 5.188713 6.301247 4.032984 2.089253 26 C 4.705642 8.724158 12.422782 6.530648 7.789021 27 C 4.968937 8.020871 11.039545 4.835876 6.609322 28 C 6.079628 9.992337 13.521548 7.446484 8.794782 29 C 6.287199 9.382010 12.256413 6.007826 7.765054 30 C 6.759447 10.288387 13.446882 7.222839 8.784834 31 C 8.190484 11.681255 14.707467 8.451258 10.023062 32 H 2.775279 2.360271 6.080090 3.304466 4.075739 33 H 3.334569 3.904166 7.419214 2.568640 2.075251 34 H 3.346050 2.317228 6.386507 3.352830 2.059631 35 H 4.387953 4.966505 6.945154 2.534406 5.202438 36 H 4.787575 3.924995 5.467808 3.116322 5.151496 37 H 3.827521 4.629363 7.092710 3.850251 5.928581 38 H 5.212953 4.584266 6.350713 0.972466 2.488879 39 H 6.458443 4.491683 4.493320 2.328600 3.847723 40 H 6.948976 2.570444 2.608374 5.836207 5.085332 41 H 8.352830 5.191097 2.597624 4.752807 5.392002 42 H 5.822941 3.152789 5.825077 4.845592 2.128035 43 H 2.452447 6.815641 11.105673 6.150827 6.683410 44 H 8.043913 6.190769 6.756444 4.633740 3.130106 45 H 4.439305 8.714728 12.667089 7.041146 8.081513 46 H 4.898186 7.387361 10.111355 3.882181 5.891498 47 H 6.780267 10.858718 14.518100 8.493272 9.731265 48 H 7.108247 9.845491 12.366828 6.148301 8.026166 6 7 8 9 10 6 N 0.000000 7 N 5.130238 0.000000 8 N 6.979950 2.254793 0.000000 9 N 7.612547 10.697859 12.767826 0.000000 10 C 3.203368 2.980927 4.424070 10.334253 0.000000 11 C 2.491427 4.471349 5.864644 10.046162 1.558375 12 C 3.551032 2.430197 3.603350 10.353172 1.548997 13 C 4.652159 3.361866 4.203289 11.780222 1.536037 14 C 3.034535 5.407030 6.926098 10.127931 2.553816 15 C 1.297424 4.929547 6.487612 8.869557 2.546986 16 C 5.509456 4.205389 4.389538 12.885783 2.574307 17 C 5.475734 3.644361 4.509956 12.167569 2.548409 18 C 1.379284 6.027037 7.802483 6.864834 4.411181 19 C 6.842333 5.099595 4.859962 14.184174 3.864220 20 C 6.815248 4.634762 4.967927 13.523806 3.842657 21 C 6.049030 2.199935 1.323606 12.300723 3.533918 22 C 2.314159 6.502325 7.984999 7.766155 4.791669 23 C 7.380629 5.253417 5.111338 14.449634 4.328432 24 C 2.458209 6.738639 8.669524 5.389341 5.515946 25 C 6.440641 1.321884 1.355363 11.802647 4.085026 26 C 3.736023 7.974225 9.821056 4.831787 6.818787 27 C 2.841320 6.461732 8.566137 4.832346 5.546821 28 C 4.873829 8.820912 10.747472 3.509326 7.912033 29 C 4.223919 7.475468 9.609591 3.509792 6.840991 30 C 5.069627 8.599470 10.651939 2.595179 7.922514 31 C 6.470769 9.730439 11.798547 1.159993 9.243996 32 H 3.327948 4.961070 5.978729 10.940128 2.140769 33 H 2.963602 2.720370 4.198932 9.367941 2.164681 34 H 3.990742 3.305019 3.917093 10.997389 2.197734 35 H 2.808381 5.334547 7.110476 9.347149 2.829928 36 H 4.068591 5.512329 6.830483 11.091622 2.771297 37 H 3.275044 6.411620 7.883650 10.194458 3.500353 38 H 3.769351 1.992638 4.082499 9.652565 1.934927 39 H 5.246923 3.540023 4.826471 11.463838 2.713403 40 H 7.577852 5.922413 5.387602 15.027199 4.725770 41 H 7.554729 5.218262 5.569409 13.929814 4.711391 42 H 6.374951 3.227742 2.152822 12.896757 3.924968 43 H 3.356716 7.350452 8.732399 7.730778 5.807828 44 H 7.161877 2.101101 2.150388 12.001331 4.923955 45 H 4.091008 8.430848 10.131116 5.633758 7.126023 46 H 2.472403 5.646654 7.817526 5.650011 4.744153 47 H 5.836496 9.801949 11.669063 3.492050 8.899924 48 H 4.856336 7.559966 9.748336 3.492515 7.153977 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526739 2.528212 0.000000 14 C 1.532140 3.910885 3.075552 0.000000 15 C 1.507525 2.900553 3.870907 2.495293 0.000000 16 C 3.166989 3.088381 1.393891 3.838031 4.492070 17 C 3.567034 3.638499 1.394848 3.628268 4.912624 18 C 3.672784 4.411524 5.890139 4.293272 2.217670 19 C 4.447797 4.387820 2.448942 4.861086 5.831807 20 C 4.744606 4.798041 2.438513 4.689405 6.168570 21 C 4.829758 2.528396 3.456393 6.032851 5.414009 22 C 3.915461 4.551059 6.181980 4.770531 2.436318 23 C 5.075495 5.073338 2.792495 5.193702 6.529353 24 C 4.941010 5.523331 7.021044 5.352727 3.585948 25 C 5.612393 3.475148 4.082736 6.531265 6.171752 26 C 6.160048 6.702845 8.326521 6.588490 4.722506 27 C 5.225862 5.710000 7.008845 5.442175 4.126439 28 C 7.353918 7.816461 9.424258 7.674055 5.972483 29 C 6.587246 6.980356 8.277320 6.710055 5.511133 30 C 7.538295 7.938079 9.403692 7.727703 6.302803 31 C 8.919002 9.261702 10.705423 9.041706 7.719909 32 H 1.093370 2.820469 2.635072 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184142 2.624526 34 H 2.746414 1.088995 2.863254 4.224678 3.072327 35 H 2.167545 4.191443 3.541570 1.090542 2.755587 36 H 2.171110 4.245536 2.704416 1.092563 3.447502 37 H 2.163678 4.706012 4.018105 1.092474 2.726289 38 H 3.224472 2.424238 2.713667 3.780685 3.754849 39 H 3.754615 3.880254 2.130405 3.633741 4.938845 40 H 5.160709 5.067992 3.424296 5.641665 6.474506 41 H 5.625659 5.706049 3.422494 5.392147 7.024241 42 H 4.987938 2.864165 3.752783 6.272077 5.569074 43 H 4.950316 5.421682 7.181546 5.813779 3.495956 44 H 6.467528 4.458257 4.880714 7.254565 7.021157 45 H 6.338565 6.920583 8.607330 6.861674 4.845969 46 H 4.582868 5.062806 6.147746 4.727715 3.726418 47 H 8.289246 8.742204 10.415543 8.629922 6.866063 48 H 7.054411 7.379857 8.513109 7.064620 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630541 6.796696 0.000000 19 C 1.383865 2.783043 7.992284 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512189 4.146617 6.838965 4.231638 4.779711 22 C 6.655541 7.280630 1.367524 8.010958 8.550802 23 C 2.364912 2.384077 8.635264 1.385968 1.384972 24 C 7.900522 7.769766 1.475712 9.254043 9.142607 25 C 4.684372 4.172370 7.311602 5.295842 4.835225 26 C 9.124092 9.134300 2.510020 10.489369 10.501546 27 C 8.073688 7.529183 2.484021 9.380160 8.907311 28 C 10.313372 10.123053 3.780481 11.671342 11.503164 29 C 9.392468 8.694715 3.763646 10.680721 10.061190 30 C 10.434951 9.928163 4.269690 11.759676 11.305400 31 C 11.782682 11.147539 5.704853 13.092391 12.514313 32 H 2.751626 3.851068 4.310076 3.981712 4.821290 33 H 4.138235 4.472329 3.619640 5.461280 5.724298 34 H 2.923693 4.160121 4.698692 4.202669 5.157710 35 H 4.564444 3.834092 4.110049 5.586326 4.990232 36 H 3.375795 3.006444 5.356520 4.162754 3.855257 37 H 4.557389 4.631741 4.321677 5.525839 5.585490 38 H 3.997457 2.872395 4.913063 5.045461 4.186748 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647403 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413423 4.633247 7.090467 4.059969 5.146733 43 H 7.572826 8.317701 2.212357 8.917980 9.575035 44 H 5.568843 4.711403 8.037538 6.063844 5.265454 45 H 9.262016 9.535380 2.740327 10.627902 10.875469 46 H 7.296731 6.558378 2.673252 8.561041 7.928149 47 H 11.252735 11.158061 4.654797 12.618360 12.535889 48 H 9.717797 8.765431 4.630817 10.952204 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793433 8.844263 0.000000 24 C 7.842879 2.537896 9.783393 0.000000 25 C 2.091282 7.716063 5.337620 8.015649 0.000000 26 C 8.968554 3.031572 11.090631 1.400531 9.218888 27 C 7.911744 3.763489 9.721580 1.400280 7.722700 28 C 9.998987 4.411665 12.189172 2.421699 10.037867 29 C 9.059509 4.946480 10.951926 2.422017 8.677923 30 C 10.040906 5.207938 12.127680 2.794163 9.793520 31 C 11.272891 6.619145 13.399375 4.229348 10.874086 32 H 4.832722 4.221106 4.846559 5.693977 5.970461 33 H 3.238962 3.841565 6.110558 4.617321 3.884534 34 H 2.644533 4.519173 5.146467 5.957227 4.136237 35 H 6.343416 4.880599 5.735339 4.918570 6.513547 36 H 6.019903 5.791769 4.337564 6.413338 6.495715 37 H 6.910559 4.657010 5.955680 5.393461 7.551914 38 H 3.704683 5.656263 5.087378 5.588684 3.184520 39 H 4.595948 7.261580 3.369160 7.389754 4.182977 40 H 4.722130 8.516171 2.161388 9.973678 6.026394 41 H 5.584157 9.420609 2.144251 9.811963 5.309060 42 H 1.080325 6.935543 4.875541 8.213501 3.150641 43 H 7.626832 1.079885 9.814512 2.942678 8.520654 44 H 3.135540 8.553163 5.900935 8.605729 1.080410 45 H 9.184251 2.744567 11.344291 2.162199 9.659356 46 H 7.221960 4.025509 8.807298 2.146580 6.913762 47 H 10.899131 5.074820 13.184695 3.404353 11.000415 48 H 9.326877 5.884774 11.093177 3.404988 8.707348 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803842 6.149326 8.073746 7.527794 8.391042 33 H 5.757458 4.828185 6.832081 6.066769 6.965384 34 H 7.023390 6.362474 8.230647 7.672555 8.517294 35 H 6.212380 4.762273 7.163744 5.942840 7.048802 36 H 7.669823 6.423047 8.738886 7.661727 8.736528 37 H 6.492518 5.654668 7.606965 6.901299 7.786421 38 H 6.948165 5.177788 7.789824 6.254124 7.489405 39 H 8.782792 6.971161 9.663793 8.044028 9.336558 40 H 11.150990 10.207363 12.381695 11.535182 12.558725 41 H 11.193706 9.449234 12.122568 10.524493 11.819399 42 H 9.270842 8.448380 10.383464 9.653760 10.558083 43 H 2.929468 4.299338 4.257899 5.300040 5.282891 44 H 9.812722 8.162239 10.524419 8.998358 10.153201 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279764 3.311412 0.000000 34 H 9.881595 2.593500 1.778245 0.000000 35 H 8.298150 3.058454 4.283786 4.731115 0.000000 36 H 10.024229 2.492585 4.743925 4.530583 1.775881 37 H 9.105321 2.474359 4.898111 4.856638 1.774419 38 H 8.656410 4.034876 2.572677 3.479115 3.481532 39 H 10.486965 4.306984 4.508515 4.617261 3.520154 40 H 13.918152 4.511761 6.141408 4.678068 6.461844 41 H 12.964754 5.797286 6.571442 6.157522 5.546183 42 H 11.838308 4.756441 3.632057 2.540604 6.742308 43 H 6.622807 5.156434 4.671932 5.293423 5.938700 44 H 11.138593 6.907501 4.774803 5.187903 7.120411 45 H 4.583631 6.828218 6.012123 7.076275 6.644646 46 H 4.597357 5.589821 4.283198 5.827511 3.960707 47 H 2.675805 8.947589 7.746644 9.088661 8.163818 48 H 2.675812 8.059963 6.517528 8.175619 6.188151 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980070 4.815709 0.000000 39 H 3.152528 4.691455 2.393584 0.000000 40 H 4.970573 6.179411 6.022931 4.948347 0.000000 41 H 4.520225 6.286856 4.733697 2.493945 4.298062 42 H 6.245971 7.042927 4.522057 5.254058 4.318832 43 H 6.830347 5.623618 6.644754 8.319412 9.355917 44 H 7.183435 8.308053 3.708366 4.557572 6.825317 45 H 7.949728 6.655177 7.500110 9.294511 11.201757 46 H 5.631569 5.100233 4.219224 5.944304 9.440549 47 H 9.706811 8.492919 8.836088 10.724630 13.291454 48 H 7.932147 7.349016 6.309521 8.009291 11.863947 41 42 43 44 45 41 H 0.000000 42 H 6.041899 0.000000 43 H 10.463814 7.606600 0.000000 44 H 5.539647 4.166563 9.360740 0.000000 45 H 11.637221 9.364637 2.295265 10.334917 0.000000 46 H 8.426104 7.827850 4.765973 7.323224 4.294920 47 H 13.175586 11.237005 4.714671 11.497222 2.454834 48 H 10.460060 10.014702 6.315972 8.904572 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627183 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9301667655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8880498581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2212 2147. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000395 -0.000003209 -0.000002351 2 9 0.000000327 -0.000002286 -0.000000483 3 9 -0.000000394 0.000002009 0.000000432 4 8 -0.000000313 0.000001607 0.000000508 5 7 0.000000052 -0.000001075 0.000003248 6 7 -0.000000033 -0.000000810 -0.000001584 7 7 0.000000115 0.000000663 0.000004283 8 7 0.000000317 -0.000000787 0.000005551 9 7 -0.000000238 0.000001885 -0.000000757 10 6 0.000000023 0.000000144 0.000000366 11 6 0.000000156 -0.000000553 -0.000001683 12 6 0.000000253 -0.000001125 0.000001526 13 6 -0.000000210 0.000000596 -0.000000028 14 6 -0.000000310 0.000001137 -0.000003157 15 6 0.000000222 -0.000001065 -0.000001847 16 6 0.000000220 -0.000000687 0.000000050 17 6 -0.000000382 0.000002469 0.000000713 18 6 0.000000046 -0.000001397 -0.000001852 19 6 0.000000058 -0.000000217 0.000000036 20 6 -0.000000490 0.000002906 0.000000681 21 6 0.000000620 -0.000001775 0.000004218 22 6 0.000000612 -0.000003279 -0.000001983 23 6 -0.000000229 0.000001604 0.000000395 24 6 0.000000166 -0.000000843 -0.000001549 25 6 -0.000000117 0.000000728 0.000005590 26 6 0.000000463 -0.000001690 -0.000001990 27 6 -0.000000177 0.000000992 -0.000001059 28 6 0.000000139 -0.000000998 -0.000001964 29 6 0.000000007 0.000001493 -0.000000351 30 6 0.000000062 0.000000647 -0.000001283 31 6 -0.000000812 0.000001273 -0.000000279 32 1 0.000000246 -0.000001348 -0.000002230 33 1 0.000000223 -0.000001433 0.000001684 34 1 0.000000424 -0.000002578 0.000001038 35 1 -0.000000441 0.000002176 -0.000002688 36 1 -0.000000397 0.000001765 -0.000003044 37 1 -0.000000241 0.000000708 -0.000004431 38 1 -0.000000191 0.000001866 0.000001877 39 1 -0.000000545 0.000003415 0.000000834 40 1 0.000000209 -0.000001236 -0.000000183 41 1 -0.000000774 0.000004279 0.000000946 42 1 0.000000463 -0.000002866 0.000003727 43 1 0.000000762 -0.000004344 -0.000002312 44 1 -0.000000126 0.000001632 0.000006539 45 1 0.000000451 -0.000003066 -0.000002585 46 1 -0.000000304 0.000001631 -0.000000424 47 1 0.000000230 -0.000001831 -0.000002157 48 1 -0.000000536 0.000002872 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006539 RMS 0.000001811 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 0.000000126 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 138 139 210 DE= -5.00D-12 DEPred=-1.77D-11 R= 2.82D-01 Trust test= 2.82D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00305 0.00331 0.00508 0.00615 0.00675 Eigenvalues --- 0.01033 0.01195 0.01201 0.01590 0.01800 Eigenvalues --- 0.01842 0.01900 0.02001 0.02105 0.02121 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02237 0.02249 0.02260 0.02268 0.02284 Eigenvalues --- 0.02301 0.02321 0.02361 0.02439 0.02501 Eigenvalues --- 0.02544 0.02775 0.03993 0.04176 0.04894 Eigenvalues --- 0.05005 0.05325 0.05563 0.05613 0.05679 Eigenvalues --- 0.05852 0.06490 0.06789 0.07124 0.07183 Eigenvalues --- 0.08386 0.08534 0.08813 0.09370 0.12473 Eigenvalues --- 0.14563 0.15386 0.15748 0.15900 0.15962 Eigenvalues --- 0.15997 0.16000 0.16011 0.16013 0.16019 Eigenvalues --- 0.16052 0.16101 0.16219 0.16578 0.17409 Eigenvalues --- 0.19212 0.19618 0.21929 0.22150 0.22533 Eigenvalues --- 0.22930 0.23130 0.23399 0.23986 0.24284 Eigenvalues --- 0.24683 0.24874 0.25033 0.25137 0.25327 Eigenvalues --- 0.25878 0.26415 0.26709 0.27515 0.28597 Eigenvalues --- 0.29052 0.29938 0.30440 0.31882 0.32415 Eigenvalues --- 0.32882 0.33826 0.34511 0.34568 0.34620 Eigenvalues --- 0.34678 0.35004 0.35077 0.35334 0.35481 Eigenvalues --- 0.35532 0.35568 0.35619 0.35651 0.35722 Eigenvalues --- 0.35797 0.36046 0.36092 0.36363 0.37451 Eigenvalues --- 0.39405 0.40830 0.42221 0.42623 0.43165 Eigenvalues --- 0.43674 0.44124 0.45956 0.46255 0.46769 Eigenvalues --- 0.47007 0.47191 0.47654 0.47784 0.48076 Eigenvalues --- 0.49183 0.50344 0.50472 0.52371 0.52551 Eigenvalues --- 0.53538 0.54972 0.56307 0.61014 0.63284 Eigenvalues --- 0.66429 0.70601 1.30428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-3.88924567D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04709388D-03 Quartic linear search produced a step of -0.36542. 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 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 -0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 -0.00000 1.94511 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 -0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 -0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 -0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.943752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701381 2.596181 2 9 0 -3.549681 -0.999779 1.766540 3 9 0 -6.991867 -0.956845 -1.398953 4 8 0 -0.814831 0.236467 -1.265663 5 7 0 -2.119161 2.019125 0.700673 6 7 0 1.555764 -1.052690 0.249866 7 7 0 -1.848905 2.725762 -0.421597 8 7 0 -3.658744 3.572139 0.623497 9 7 0 8.633130 0.990366 -1.670464 10 6 0 -1.514144 -0.222375 -0.134596 11 6 0 -0.878722 -1.580867 0.288810 12 6 0 -1.367159 0.817511 1.004009 13 6 0 -2.998761 -0.433019 -0.467691 14 6 0 -0.818958 -2.561869 -0.886569 15 6 0 0.489494 -1.408423 0.897810 16 6 0 -3.943041 -0.806064 0.487350 17 6 0 -3.470916 -0.247503 -1.767019 18 6 0 2.659017 -0.984287 1.074837 19 6 0 -5.286138 -0.988373 0.208180 20 6 0 -4.810077 -0.419802 -2.100267 21 6 0 -3.203762 2.529750 1.300511 22 6 0 2.417581 -1.300429 2.383227 23 6 0 -5.695402 -0.787334 -1.100633 24 6 0 3.954064 -0.573985 0.498441 25 6 0 -2.799245 3.644582 -0.421980 26 6 0 5.152252 -0.726557 1.207353 27 6 0 3.990493 -0.017024 -0.785791 28 6 0 6.357678 -0.323846 0.655593 29 6 0 5.190523 0.387189 -1.349120 30 6 0 6.379734 0.236150 -0.627237 31 6 0 7.625930 0.652980 -1.204305 32 1 0 -1.530217 -1.997646 1.061665 33 1 0 -0.313005 1.081594 1.107489 34 1 0 -1.735168 0.429376 1.952604 35 1 0 -0.160333 -2.178882 -1.666834 36 1 0 -1.815112 -2.714657 -1.308502 37 1 0 -0.436403 -3.527086 -0.546704 38 1 0 -1.012702 1.183275 -1.366119 39 1 0 -2.758110 0.033299 -2.532457 40 1 0 -5.983040 -1.274817 0.985325 41 1 0 -5.163984 -0.273355 -3.113401 42 1 0 -3.613113 2.120630 2.212736 43 1 0 3.102497 -1.307271 3.218089 44 1 0 -2.866874 4.390553 -1.200594 45 1 0 5.152767 -1.174182 2.194903 46 1 0 3.064208 0.097104 -1.336116 47 1 0 7.280685 -0.446768 1.210502 48 1 0 5.210178 0.820084 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599914 4.266376 6.292658 0.000000 5 N 5.073756 3.506599 6.083428 2.957300 0.000000 6 N 2.560114 5.326224 8.705733 3.094911 4.810857 7 N 5.960668 4.643300 6.400538 2.824597 1.353463 8 N 7.159253 4.713902 5.975927 4.773203 2.188179 9 N 9.348040 12.813842 15.748202 9.486632 11.058589 10 C 3.851078 2.891727 5.669524 1.406729 2.467396 11 C 2.834488 3.107309 6.372480 2.392315 3.829916 12 C 3.663082 2.940646 6.368667 2.407092 1.449619 13 C 5.014803 2.369919 4.133588 2.419611 2.855132 14 C 3.920860 4.115332 6.398707 2.823901 5.019499 15 C 1.745048 4.151700 7.838993 3.014555 4.311847 16 C 5.234241 1.352251 3.588345 3.734384 3.369530 17 C 6.251307 3.613608 3.610504 2.745974 3.613080 18 C 2.534346 6.247130 9.962930 4.363004 5.656100 19 C 6.542567 2.333216 2.343797 4.864672 4.395149 20 C 7.400017 4.108183 2.353820 4.133913 4.586356 21 C 5.942883 3.576928 5.813191 4.189438 1.340487 22 C 1.715562 6.006572 10.146953 5.111256 5.867917 23 C 7.497679 3.587469 1.341101 4.989526 4.889827 24 C 3.981617 7.622045 11.115759 5.148908 6.606752 25 C 7.097851 5.188725 6.301245 4.032983 2.089253 26 C 4.705643 8.724160 12.422781 6.530643 7.789026 27 C 4.968938 8.020874 11.039541 4.835873 6.609337 28 C 6.079629 9.992340 13.521546 7.446480 8.794790 29 C 6.287200 9.382013 12.256408 6.007824 7.765072 30 C 6.759448 10.288391 13.446878 7.222836 8.784849 31 C 8.190485 11.681259 14.707461 8.451254 10.023078 32 H 2.775280 2.360259 6.080093 3.304466 4.075735 33 H 3.334565 3.904169 7.419211 2.568642 2.075250 34 H 3.346051 2.317231 6.386504 3.352830 2.059631 35 H 4.387958 4.966490 6.945142 2.534406 5.202437 36 H 4.787574 3.924974 5.467804 3.116333 5.151497 37 H 3.827522 4.629350 7.092713 3.850252 5.928581 38 H 5.212947 4.584271 6.350717 0.972466 2.488880 39 H 6.458446 4.491682 4.493320 2.328600 3.847712 40 H 6.948978 2.570443 2.608375 5.836207 5.085336 41 H 8.352835 5.191097 2.597624 4.752808 5.391992 42 H 5.822949 3.152787 5.825044 4.845587 2.128035 43 H 2.452447 6.815645 11.105678 6.150823 6.683413 44 H 8.043908 6.190783 6.756448 4.633740 3.130106 45 H 4.439306 8.714730 12.667090 7.041141 8.081513 46 H 4.898187 7.387364 10.111350 3.882181 5.891517 47 H 6.780268 10.858721 14.518098 8.493267 9.731272 48 H 7.108248 9.845495 12.366821 6.148300 8.026187 6 7 8 9 10 6 N 0.000000 7 N 5.130237 0.000000 8 N 6.979952 2.254793 0.000000 9 N 7.612546 10.697866 12.767849 0.000000 10 C 3.203368 2.980931 4.424065 10.334253 0.000000 11 C 2.491426 4.471351 5.864640 10.046159 1.558375 12 C 3.551037 2.430196 3.603349 10.353186 1.548997 13 C 4.652158 3.361873 4.203279 11.780219 1.536037 14 C 3.034536 5.407036 6.926091 10.127923 2.553816 15 C 1.297424 4.929546 6.487613 8.869555 2.546985 16 C 5.509454 4.205399 4.389535 12.885782 2.574306 17 C 5.475734 3.644364 4.509935 12.167562 2.548410 18 C 1.379284 6.027034 7.802489 6.864834 4.411180 19 C 6.842331 5.099606 4.859955 14.184172 3.864219 20 C 6.815247 4.634765 4.967902 13.523797 3.842657 21 C 6.049035 2.199935 1.323606 12.300748 3.533913 22 C 2.314159 6.502319 7.985004 7.766157 4.791669 23 C 7.380627 5.253424 5.111321 14.449627 4.328432 24 C 2.458209 6.738639 8.669535 5.389341 5.515946 25 C 6.440641 1.321884 1.355363 11.802660 4.085026 26 C 3.736023 7.974220 9.821065 4.831787 6.818787 27 C 2.841319 6.461740 8.566155 4.832345 5.546823 28 C 4.873829 8.820910 10.747485 3.509327 7.912033 29 C 4.223918 7.475478 9.609612 3.509790 6.840993 30 C 5.069626 8.599475 10.651958 2.595179 7.922515 31 C 6.470768 9.730445 11.798568 1.159993 9.243996 32 H 3.327948 4.961070 5.978723 10.940126 2.140768 33 H 2.963610 2.720364 4.198932 9.367959 2.164682 34 H 3.990748 3.305019 3.917094 10.997405 2.197734 35 H 2.808386 5.334550 7.110466 9.347145 2.829924 36 H 4.068593 5.512341 6.830476 11.091617 2.771300 37 H 3.275040 6.411624 7.883644 10.194441 3.500353 38 H 3.769345 1.992642 4.082496 9.652560 1.934928 39 H 5.246923 3.540020 4.826445 11.463827 2.713403 40 H 7.577850 5.922426 5.387601 15.027198 4.725769 41 H 7.554729 5.218262 5.569378 13.929802 4.711392 42 H 6.374960 3.227743 2.152822 12.896790 3.924961 43 H 3.356716 7.350446 8.732407 7.730781 5.807828 44 H 7.161875 2.101101 2.150388 12.001339 4.923956 45 H 4.091010 8.430839 10.131120 5.633759 7.126022 46 H 2.472401 5.646668 7.817546 5.650009 4.744156 47 H 5.836496 9.801944 11.669074 3.492051 8.899924 48 H 4.856335 7.559982 9.748361 3.492512 7.153980 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075549 0.000000 15 C 1.507525 2.900555 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838021 4.492069 17 C 3.567038 3.638495 1.394848 3.628273 4.912626 18 C 3.672784 4.411529 5.890139 4.293273 2.217670 19 C 4.447794 4.387820 2.448942 4.861077 5.831806 20 C 4.744609 4.798037 2.438513 4.689408 6.168572 21 C 4.829754 2.528396 3.456380 6.032843 5.414011 22 C 3.915461 4.551062 6.181981 4.770532 2.436318 23 C 5.075496 5.073336 2.792495 5.193698 6.529354 24 C 4.941009 5.523339 7.021044 5.352726 3.585949 25 C 5.612393 3.475147 4.082735 6.531265 6.171751 26 C 6.160049 6.702851 8.326520 6.588492 4.722506 27 C 5.225861 5.710014 7.008845 5.442170 4.126439 28 C 7.353918 7.816469 9.424258 7.674055 5.972483 29 C 6.587244 6.980371 8.277319 6.710049 5.511133 30 C 7.538294 7.938092 9.403691 7.727699 6.302802 31 C 8.919000 9.261715 10.705421 9.041700 7.719908 32 H 1.093370 2.820466 2.635073 2.149384 2.110277 33 H 2.842353 1.091645 3.462446 4.184147 2.624529 34 H 2.746413 1.088995 2.863253 4.224676 3.072330 35 H 2.167545 4.191444 3.541561 1.090542 2.755591 36 H 2.171109 4.245537 2.704415 1.092564 3.447502 37 H 2.163678 4.706012 4.018105 1.092474 2.726287 38 H 3.224472 2.424238 2.713671 3.780689 3.754845 39 H 3.754621 3.880249 2.130405 3.633752 4.938848 40 H 5.160704 5.067992 3.424296 5.641652 6.474504 41 H 5.625665 5.706044 3.422494 5.392154 7.024244 42 H 4.987932 2.864167 3.752765 6.272065 5.569078 43 H 4.950316 5.421686 7.181548 5.813780 3.495957 44 H 6.467529 4.458256 4.880716 7.254568 7.021155 45 H 6.338567 6.920585 8.607330 6.861679 4.845971 46 H 4.582866 5.062823 6.147746 4.727706 3.726417 47 H 8.289246 8.742210 10.415542 8.629923 6.866063 48 H 7.054408 7.379875 8.513108 7.064611 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630541 6.796696 0.000000 19 C 1.383865 2.783044 7.992284 0.000000 20 C 2.756213 1.390717 8.135557 2.424631 0.000000 21 C 3.512181 4.146595 6.838974 4.231627 4.779686 22 C 6.655543 7.280631 1.367524 8.010961 8.550805 23 C 2.364912 2.384077 8.635264 1.385967 1.384972 24 C 7.900522 7.769764 1.475712 9.254043 9.142605 25 C 4.684378 4.172362 7.311602 5.295849 4.835216 26 C 9.124093 9.134298 2.510020 10.489370 10.501545 27 C 8.073688 7.529180 2.484021 9.380159 8.907306 28 C 10.313373 10.123050 3.780481 11.671342 11.503161 29 C 9.392468 8.694710 3.763646 10.680720 10.061185 30 C 10.434951 9.928159 4.269690 11.759675 11.305395 31 C 11.782682 11.147533 5.704853 13.092389 12.514306 32 H 2.751622 3.851073 4.310076 3.981710 4.821295 33 H 4.138235 4.472326 3.619647 5.461280 5.724295 34 H 2.923693 4.160117 4.698700 4.202667 5.157706 35 H 4.564430 3.834087 4.110055 5.586311 4.990225 36 H 3.375781 3.006455 5.356521 4.162740 3.855264 37 H 4.557383 4.631749 4.321673 5.525834 5.585498 38 H 3.997462 2.872397 4.913055 5.045466 4.186751 39 H 3.350795 1.082977 6.587360 3.865984 2.145381 40 H 2.151582 3.865429 8.647403 1.082440 3.409952 41 H 3.839256 2.163306 8.902028 3.399864 1.083115 42 H 3.413407 4.633220 7.090483 4.059945 5.146700 43 H 7.572830 8.317702 2.212357 8.917985 9.575037 44 H 5.568853 4.711398 8.037535 6.063854 5.265450 45 H 9.262018 9.535379 2.740327 10.627903 10.875469 46 H 7.296730 6.558374 2.673252 8.561039 7.928144 47 H 11.252736 11.158058 4.654798 12.618361 12.535886 48 H 9.717797 8.765425 4.630817 10.952201 10.099587 21 22 23 24 25 21 C 0.000000 22 C 6.887819 0.000000 23 C 4.793413 8.844266 0.000000 24 C 7.842893 2.537897 9.783391 0.000000 25 C 2.091282 7.716061 5.337619 8.015652 0.000000 26 C 8.968567 3.031573 11.090630 1.400532 9.218888 27 C 7.911765 3.763490 9.721577 1.400280 7.722711 28 C 9.999004 4.411666 12.189171 2.421699 10.037870 29 C 9.059533 4.946481 10.951922 2.422017 8.677937 30 C 10.040928 5.207939 12.127676 2.794163 9.793529 31 C 11.272915 6.619146 13.399370 4.229348 10.874097 32 H 4.832713 4.221107 4.846561 5.693977 5.970459 33 H 3.238965 3.841567 6.110556 4.617333 3.884530 34 H 2.644535 4.519180 5.146464 5.957238 4.136237 35 H 6.343407 4.880606 5.735327 4.918574 6.513544 36 H 6.019892 5.791770 4.337560 6.413339 6.495719 37 H 6.910553 4.657008 5.955682 5.393453 7.551914 38 H 3.704680 5.656255 5.087382 5.588677 3.184520 39 H 4.595924 7.261581 3.369161 7.389751 4.182962 40 H 4.722124 8.516174 2.161388 9.973678 6.026404 41 H 5.584128 9.420612 2.144251 9.811961 5.309046 42 H 1.080325 6.935559 4.875510 8.213521 3.150642 43 H 7.626844 1.079885 9.814516 2.942679 8.520653 44 H 3.135540 8.553158 5.900938 8.605728 1.080410 45 H 9.184260 2.744567 11.344292 2.162199 9.659351 46 H 7.221981 4.025511 8.807295 2.146580 6.913778 47 H 10.899147 5.074820 13.184694 3.404353 11.000415 48 H 9.326903 5.884775 11.093172 3.404988 8.707367 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803843 6.149325 8.073747 7.527793 8.391041 33 H 5.757466 4.828205 6.832092 6.066790 6.965401 34 H 7.023399 6.362489 8.230658 7.672571 8.517309 35 H 6.212387 4.762270 7.163748 5.942837 7.048802 36 H 7.669826 6.423045 8.738887 7.661724 8.736526 37 H 6.492514 5.654654 7.606958 6.901284 7.786409 38 H 6.948156 5.177785 7.789816 6.254122 7.489400 39 H 8.782789 6.971156 9.663788 8.044021 9.336552 40 H 11.150991 10.207363 12.381696 11.535181 12.558725 41 H 11.193705 9.449228 12.122564 10.524486 11.819393 42 H 9.270863 8.448405 10.383489 9.653789 10.558112 43 H 2.929468 4.299341 4.257900 5.300042 5.282894 44 H 9.812717 8.162247 10.524417 8.998368 10.153205 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872367 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279782 3.311409 0.000000 34 H 9.881611 2.593494 1.778245 0.000000 35 H 8.298148 3.058454 4.283793 4.731114 0.000000 36 H 10.024226 2.492582 4.743930 4.530579 1.775881 37 H 9.105307 2.474362 4.898114 4.856637 1.774419 38 H 8.656406 4.034876 2.572675 3.479115 3.481531 39 H 10.486957 4.306992 4.508511 4.617256 3.520155 40 H 13.918152 4.511756 6.141409 4.678067 6.461827 41 H 12.964746 5.797294 6.571439 6.157517 5.546180 42 H 11.838338 4.756429 3.632063 2.540608 6.742296 43 H 6.622809 5.156435 4.671934 5.293430 5.938706 44 H 11.138600 6.907500 4.774799 5.187903 7.120408 45 H 4.583630 6.828221 6.012125 7.076281 6.644656 46 H 4.597356 5.589819 4.283222 5.827528 3.960700 47 H 2.675805 8.947590 7.746652 9.088671 8.163824 48 H 2.675811 8.059961 6.517552 8.175637 6.188144 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980082 4.815710 0.000000 39 H 3.152550 4.691469 2.393583 0.000000 40 H 4.970554 6.179402 6.022936 4.948347 0.000000 41 H 4.520238 6.286869 4.733699 2.493945 4.298062 42 H 6.245953 7.042918 4.522055 5.254031 4.318813 43 H 6.830347 5.623616 6.644746 8.319413 9.355922 44 H 7.183443 8.308055 3.708367 4.557560 6.825331 45 H 7.949733 6.655178 7.500099 9.294510 11.201759 46 H 5.631565 5.100216 4.219225 5.944298 9.440548 47 H 9.706813 8.492914 8.836079 10.724626 13.291455 48 H 7.932143 7.348997 6.309522 8.009283 11.863946 41 42 43 44 45 41 H 0.000000 42 H 6.041863 0.000000 43 H 10.463817 7.606620 0.000000 44 H 5.539638 4.166563 9.360735 0.000000 45 H 11.637221 9.364655 2.295262 10.334907 0.000000 46 H 8.426097 7.827875 4.765975 7.323237 4.294920 47 H 13.175583 11.237030 4.714671 11.497218 2.454834 48 H 10.460051 10.014733 6.315974 8.904587 4.956935 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9302698848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8881529539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000535 -0.000003434 -0.000002297 2 9 0.000000346 -0.000002213 -0.000000409 3 9 -0.000000288 0.000002010 0.000000490 4 8 -0.000000298 0.000001580 0.000000619 5 7 0.000000229 -0.000001099 0.000003075 6 7 0.000000278 -0.000000647 -0.000001772 7 7 -0.000000009 0.000000551 0.000004070 8 7 0.000000211 -0.000000662 0.000005680 9 7 -0.000000303 0.000001960 -0.000000541 10 6 -0.000000023 0.000000273 0.000000236 11 6 0.000000051 -0.000000368 -0.000001766 12 6 0.000000341 -0.000001212 0.000001600 13 6 -0.000000056 0.000000520 0.000000027 14 6 -0.000000285 0.000001185 -0.000003131 15 6 0.000000090 -0.000001009 -0.000001765 16 6 -0.000000031 -0.000000779 0.000000067 17 6 -0.000000415 0.000002554 0.000000672 18 6 0.000000093 -0.000001489 -0.000001833 19 6 0.000000137 -0.000000091 0.000000133 20 6 -0.000000531 0.000002821 0.000000690 21 6 0.000000464 -0.000001459 0.000004244 22 6 0.000000536 -0.000003252 -0.000002152 23 6 -0.000000309 0.000001623 0.000000236 24 6 0.000000124 -0.000000819 -0.000001545 25 6 -0.000000088 0.000000568 0.000005685 26 6 0.000000243 -0.000001832 -0.000002011 27 6 -0.000000206 0.000000932 -0.000000819 28 6 0.000000140 -0.000001135 -0.000001626 29 6 -0.000000380 0.000001623 -0.000000608 30 6 -0.000000081 0.000000643 -0.000001070 31 6 -0.000000246 0.000001333 -0.000000823 32 1 0.000000266 -0.000001431 -0.000002127 33 1 0.000000305 -0.000001546 0.000001694 34 1 0.000000414 -0.000002562 0.000001067 35 1 -0.000000386 0.000002173 -0.000002726 36 1 -0.000000346 0.000001785 -0.000003038 37 1 -0.000000254 0.000000701 -0.000004418 38 1 -0.000000256 0.000001787 0.000001996 39 1 -0.000000570 0.000003315 0.000000769 40 1 0.000000180 -0.000001167 -0.000000207 41 1 -0.000000720 0.000004207 0.000000949 42 1 0.000000576 -0.000002856 0.000003709 43 1 0.000000691 -0.000004366 -0.000002329 44 1 -0.000000140 0.000001607 0.000006543 45 1 0.000000477 -0.000003056 -0.000002650 46 1 -0.000000289 0.000001640 -0.000000440 47 1 0.000000290 -0.000001830 -0.000002147 48 1 -0.000000507 0.000002922 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000047 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 138 139 211 DE= 1.82D-12 DEPred=-2.94D-11 R=-6.18D-02 Trust test=-6.18D-02 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00304 0.00375 0.00533 0.00622 0.00668 Eigenvalues --- 0.01047 0.01142 0.01199 0.01588 0.01800 Eigenvalues --- 0.01852 0.01921 0.02002 0.02105 0.02120 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02238 0.02249 0.02260 0.02271 0.02284 Eigenvalues --- 0.02304 0.02323 0.02364 0.02439 0.02499 Eigenvalues --- 0.02551 0.02786 0.03998 0.04172 0.04879 Eigenvalues --- 0.04981 0.05322 0.05564 0.05613 0.05674 Eigenvalues --- 0.05849 0.06473 0.06783 0.07129 0.07205 Eigenvalues --- 0.08362 0.08480 0.08704 0.09368 0.12471 Eigenvalues --- 0.14550 0.15382 0.15751 0.15892 0.15962 Eigenvalues --- 0.15997 0.16000 0.16011 0.16013 0.16018 Eigenvalues --- 0.16052 0.16101 0.16217 0.16591 0.17402 Eigenvalues --- 0.19231 0.19585 0.21926 0.22148 0.22554 Eigenvalues --- 0.22930 0.23175 0.23412 0.23983 0.24322 Eigenvalues --- 0.24675 0.24876 0.25031 0.25164 0.25328 Eigenvalues --- 0.25879 0.26440 0.26714 0.27527 0.28596 Eigenvalues --- 0.29052 0.29880 0.30439 0.31883 0.32434 Eigenvalues --- 0.32889 0.33830 0.34511 0.34565 0.34620 Eigenvalues --- 0.34678 0.35000 0.35078 0.35329 0.35478 Eigenvalues --- 0.35523 0.35553 0.35624 0.35651 0.35722 Eigenvalues --- 0.35794 0.36045 0.36092 0.36369 0.37488 Eigenvalues --- 0.39406 0.40829 0.42207 0.42623 0.43177 Eigenvalues --- 0.43711 0.44118 0.45969 0.46346 0.46775 Eigenvalues --- 0.46995 0.47197 0.47652 0.47788 0.48098 Eigenvalues --- 0.49146 0.50348 0.50544 0.52414 0.52510 Eigenvalues --- 0.53555 0.54970 0.56305 0.60923 0.63316 Eigenvalues --- 0.66470 0.69801 1.30245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.16015979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04086928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 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2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.236201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701356 2.596185 2 9 0 -3.549686 -0.999790 1.766537 3 9 0 -6.991867 -0.956850 -1.398961 4 8 0 -0.814832 0.236470 -1.265658 5 7 0 -2.119169 2.019124 0.700675 6 7 0 1.555767 -1.052696 0.249863 7 7 0 -1.848919 2.725757 -0.421598 8 7 0 -3.658743 3.572148 0.623508 9 7 0 8.633136 0.990357 -1.670463 10 6 0 -1.514146 -0.222375 -0.134594 11 6 0 -0.878720 -1.580864 0.288812 12 6 0 -1.367168 0.817511 1.004014 13 6 0 -2.998762 -0.433023 -0.467692 14 6 0 -0.818953 -2.561865 -0.886569 15 6 0 0.489496 -1.408416 0.897811 16 6 0 -3.943044 -0.806072 0.487347 17 6 0 -3.470915 -0.247504 -1.767020 18 6 0 2.659019 -0.984284 1.074835 19 6 0 -5.286140 -0.988381 0.208174 20 6 0 -4.810076 -0.419804 -2.100271 21 6 0 -3.203762 2.529759 1.300522 22 6 0 2.417581 -1.300411 2.383228 23 6 0 -5.695402 -0.787339 -1.100639 24 6 0 3.954067 -0.573988 0.498437 25 6 0 -2.799254 3.644583 -0.421976 26 6 0 5.152255 -0.726565 1.207349 27 6 0 3.990497 -0.017026 -0.785794 28 6 0 6.357682 -0.323856 0.655590 29 6 0 5.190528 0.387185 -1.349123 30 6 0 6.379739 0.236142 -0.627240 31 6 0 7.625935 0.652972 -1.204307 32 1 0 -1.530214 -1.997647 1.061667 33 1 0 -0.313014 1.081594 1.107501 34 1 0 -1.735182 0.429374 1.952605 35 1 0 -0.160322 -2.178878 -1.666830 36 1 0 -1.815106 -2.714648 -1.308508 37 1 0 -0.436404 -3.527084 -0.546704 38 1 0 -1.012708 1.183278 -1.366114 39 1 0 -2.758108 0.033300 -2.532457 40 1 0 -5.983044 -1.274827 0.985317 41 1 0 -5.163981 -0.273355 -3.113405 42 1 0 -3.613108 2.120643 2.212751 43 1 0 3.102496 -1.307244 3.218091 44 1 0 -2.866884 4.390552 -1.200593 45 1 0 5.152769 -1.174191 2.194898 46 1 0 3.064212 0.097106 -1.336118 47 1 0 7.280689 -0.446781 1.210498 48 1 0 5.210184 0.820081 -2.342809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599904 4.266376 6.292658 0.000000 5 N 5.073742 3.506605 6.083426 2.957298 0.000000 6 N 2.560114 5.326232 8.705737 3.094914 4.810870 7 N 5.960655 4.643301 6.400527 2.824592 1.353463 8 N 7.159239 4.713918 5.975945 4.773209 2.188179 9 N 9.348039 12.813852 15.748208 9.486639 11.058604 10 C 3.851071 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107311 6.372483 2.392313 3.829917 12 C 3.663069 2.940648 6.368665 2.407092 1.449619 13 C 5.014799 2.369920 4.133587 2.419612 2.855134 14 C 3.920866 4.115331 6.398710 2.823899 5.019498 15 C 1.745048 4.151704 7.838996 3.014551 4.311847 16 C 5.234239 1.352251 3.588345 3.734385 3.369534 17 C 6.251303 3.613608 3.610504 2.745974 3.613079 18 C 2.534346 6.247136 9.962933 4.363002 5.656107 19 C 6.542567 2.333216 2.343797 4.864672 4.395150 20 C 7.400016 4.108183 2.353820 4.133914 4.586354 21 C 5.942869 3.576947 5.813208 4.189443 1.340487 22 C 1.715562 6.006576 10.146955 5.111249 5.867913 23 C 7.497680 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622053 11.115763 5.148910 6.606764 25 C 7.097837 5.188732 6.301246 4.032984 2.089253 26 C 4.705642 8.724168 12.422785 6.530645 7.789039 27 C 4.968937 8.020884 11.039545 4.835878 6.609351 28 C 6.079628 9.992348 13.521550 7.446484 8.794805 29 C 6.287199 9.382024 12.256413 6.007831 7.765086 30 C 6.759446 10.288400 13.446882 7.222841 8.784864 31 C 8.190484 11.681269 14.707466 8.451260 10.023093 32 H 2.775281 2.360261 6.080099 3.304465 4.075737 33 H 3.334544 3.904169 7.419211 2.568645 2.075251 34 H 3.346045 2.317230 6.386498 3.352831 2.059631 35 H 4.387958 4.966492 6.945150 2.534409 5.202440 36 H 4.787581 3.924972 5.467805 3.116325 5.151492 37 H 3.827536 4.629344 7.092710 3.850252 5.928581 38 H 5.212936 4.584271 6.350714 0.972466 2.488878 39 H 6.458441 4.491683 4.493320 2.328600 3.847711 40 H 6.948981 2.570443 2.608374 5.836207 5.085338 41 H 8.352834 5.191097 2.597624 4.752809 5.391989 42 H 5.822936 3.152813 5.825071 4.845594 2.128035 43 H 2.452447 6.815649 11.105680 6.150815 6.683405 44 H 8.043893 6.190788 6.756444 4.633740 3.130106 45 H 4.439305 8.714736 12.667093 7.041141 8.081525 46 H 4.898186 7.387373 10.111355 3.882186 5.891529 47 H 6.780267 10.858730 14.518102 8.493270 9.731286 48 H 7.108247 9.845506 12.366826 6.148307 8.026202 6 7 8 9 10 6 N 0.000000 7 N 5.130249 0.000000 8 N 6.979965 2.254793 0.000000 9 N 7.612547 10.697886 12.767860 0.000000 10 C 3.203374 2.980927 4.424073 10.334261 0.000000 11 C 2.491426 4.471349 5.864648 10.046160 1.558375 12 C 3.551051 2.430197 3.603350 10.353201 1.548997 13 C 4.652162 3.361868 4.203295 11.780226 1.536038 14 C 3.034529 5.407030 6.926100 10.127920 2.553816 15 C 1.297424 4.929545 6.487615 8.869556 2.546985 16 C 5.509459 4.205396 4.389554 12.885791 2.574307 17 C 5.475736 3.644354 4.509950 12.167567 2.548410 18 C 1.379284 6.027041 7.802493 6.864834 4.411183 19 C 6.842337 5.099600 4.859974 14.184179 3.864220 20 C 6.815250 4.634754 4.967919 13.523802 3.842658 21 C 6.049048 2.199935 1.323606 12.300759 3.533921 22 C 2.314160 6.502316 7.984997 7.766155 4.791666 23 C 7.380632 5.253415 5.111339 14.449633 4.328433 24 C 2.458210 6.738653 8.669543 5.389341 5.515951 25 C 6.440653 1.321884 1.355362 11.802676 4.085028 26 C 3.736023 7.974236 9.821074 4.831787 6.818792 27 C 2.841321 6.461755 8.566165 4.832345 5.546830 28 C 4.873829 8.820928 10.747495 3.509326 7.912039 29 C 4.223919 7.475495 9.609623 3.509791 6.841001 30 C 5.069627 8.599494 10.651969 2.595179 7.922523 31 C 6.470769 9.730465 11.798579 1.159993 9.244004 32 H 3.327948 4.961068 5.978733 10.940127 2.140768 33 H 2.963626 2.720371 4.198930 9.367978 2.164683 34 H 3.990766 3.305020 3.917093 10.997425 2.197734 35 H 2.808373 5.334548 7.110478 9.347137 2.829928 36 H 4.068585 5.512328 6.830483 11.091611 2.771295 37 H 3.275036 6.411620 7.883652 10.194443 3.500352 38 H 3.769353 1.992637 4.082500 9.652572 1.934927 39 H 5.246924 3.540011 4.826459 11.463832 2.713403 40 H 7.577856 5.922421 5.387620 15.027207 4.725770 41 H 7.554731 5.218250 5.569395 13.929806 4.711392 42 H 6.374973 3.227742 2.152822 12.896798 3.924971 43 H 3.356717 7.350439 8.732394 7.730777 5.807824 44 H 7.161886 2.101101 2.150388 12.001357 4.923956 45 H 4.091007 8.430853 10.131127 5.633759 7.126025 46 H 2.472404 5.646681 7.817556 5.650009 4.744164 47 H 5.836495 9.801963 11.669084 3.492051 8.899930 48 H 4.856337 7.560000 9.748374 3.492512 7.153989 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088383 1.393891 3.838020 4.492071 17 C 3.567040 3.638494 1.394848 3.628273 4.912626 18 C 3.672783 4.411537 5.890141 4.293269 2.217670 19 C 4.447797 4.387819 2.448942 4.861077 5.831809 20 C 4.744611 4.798036 2.438513 4.689409 6.168574 21 C 4.829762 2.528396 3.456397 6.032853 5.414014 22 C 3.915461 4.551060 6.181980 4.770534 2.436318 23 C 5.075498 5.073334 2.792495 5.193700 6.529356 24 C 4.941009 5.523352 7.021048 5.352721 3.585949 25 C 5.612395 3.475148 4.082740 6.531266 6.171751 26 C 6.160048 6.702864 8.326524 6.588486 4.722506 27 C 5.225863 5.710029 7.008850 5.442166 4.126440 28 C 7.353918 7.816484 9.424262 7.674049 5.972483 29 C 6.587246 6.980387 8.277326 6.710045 5.511134 30 C 7.538295 7.938107 9.403697 7.727695 6.302803 31 C 8.919001 9.261731 10.705428 9.041696 7.719909 32 H 1.093370 2.820466 2.635075 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184147 2.624527 34 H 2.746415 1.088995 2.863250 4.224677 3.072337 35 H 2.167545 4.191447 3.541565 1.090542 2.755586 36 H 2.171109 4.245533 2.704409 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726291 38 H 3.224471 2.424238 2.713670 3.780687 3.754843 39 H 3.754621 3.880248 2.130405 3.633751 4.938847 40 H 5.160707 5.067992 3.424296 5.641653 6.474509 41 H 5.625667 5.706043 3.422494 5.392156 7.024245 42 H 4.987943 2.864166 3.752786 6.272078 5.569083 43 H 4.950316 5.421681 7.181547 5.813783 3.495956 44 H 6.467529 4.458257 4.880718 7.254566 7.021155 45 H 6.338564 6.920596 8.607332 6.861672 4.845969 46 H 4.582869 5.062837 6.147752 4.727704 3.726419 47 H 8.289246 8.742224 10.415547 8.629917 6.866063 48 H 7.054412 7.379891 8.513116 7.064609 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796696 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512202 4.146610 6.838979 4.231646 4.779703 22 C 6.655545 7.280629 1.367524 8.010964 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900528 7.769766 1.475712 9.254048 9.142607 25 C 4.684385 4.172364 7.311607 5.295852 4.835217 26 C 9.124099 9.134300 2.510020 10.489375 10.501546 27 C 8.073695 7.529183 2.484021 9.380165 8.907309 28 C 10.313379 10.123053 3.780481 11.671348 11.503164 29 C 9.392476 8.694715 3.763646 10.680727 10.061189 30 C 10.434959 9.928163 4.269690 11.759682 11.305399 31 C 11.782690 11.147538 5.704853 13.092396 12.514311 32 H 2.751626 3.851077 4.310075 3.981715 4.821300 33 H 4.138235 4.472327 3.619655 5.461279 5.724295 34 H 2.923690 4.160114 4.698715 4.202663 5.157701 35 H 4.564434 3.834093 4.110045 5.586316 4.990232 36 H 3.375778 3.006449 5.356517 4.162740 3.855261 37 H 4.557377 4.631746 4.321674 5.525830 5.585496 38 H 3.997462 2.872394 4.913057 5.045464 4.186748 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413435 4.633241 7.090487 4.059975 5.146724 43 H 7.572831 8.317699 2.212357 8.917987 9.575036 44 H 5.568856 4.711397 8.037540 6.063855 5.265447 45 H 9.262021 9.535380 2.740327 10.627907 10.875470 46 H 7.296738 6.558378 2.673252 8.561045 7.928148 47 H 11.252742 11.158061 4.654798 12.618366 12.535888 48 H 9.717806 8.765430 4.630817 10.952209 10.099592 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793431 8.844268 0.000000 24 C 7.842902 2.537896 9.783395 0.000000 25 C 2.091282 7.716055 5.337620 8.015663 0.000000 26 C 8.968575 3.031572 11.090634 1.400532 9.218900 27 C 7.911775 3.763488 9.721581 1.400280 7.722723 28 C 9.999013 4.411665 12.189175 2.421699 10.037885 29 C 9.059544 4.946479 10.951927 2.422017 8.677952 30 C 10.040938 5.207937 12.127681 2.794163 9.793545 31 C 11.272925 6.619144 13.399376 4.229348 10.874114 32 H 4.832724 4.221107 4.846567 5.693977 5.970463 33 H 3.238960 3.841560 6.110556 4.617347 3.884533 34 H 2.644533 4.519185 5.146458 5.957256 4.136237 35 H 6.343419 4.880601 5.735334 4.918562 6.513549 36 H 6.019901 5.791772 4.337560 6.413332 6.495715 37 H 6.910561 4.657017 5.955679 5.393453 7.551915 38 H 3.704683 5.656250 5.087380 5.588684 3.184520 39 H 4.595937 7.261577 3.369160 7.389751 4.182964 40 H 4.722143 8.516179 2.161388 9.973685 6.026408 41 H 5.584144 9.420611 2.144251 9.811962 5.309046 42 H 1.080325 6.935552 4.875537 8.213528 3.150641 43 H 7.626832 1.079885 9.814517 2.942678 8.520642 44 H 3.135540 8.553152 5.900936 8.605739 1.080410 45 H 9.184266 2.744568 11.344295 2.162199 9.659362 46 H 7.221992 4.025509 8.807299 2.146579 6.913789 47 H 10.899156 5.074820 13.184698 3.404353 11.000430 48 H 9.326915 5.884773 11.093178 3.404988 8.707382 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149327 8.073746 7.527795 8.391041 33 H 5.757480 4.828223 6.832108 6.066809 6.965419 34 H 7.023417 6.362508 8.230678 7.672590 8.517329 35 H 6.212374 4.762261 7.163737 5.942828 7.048793 36 H 7.669819 6.423038 8.738880 7.661717 8.736520 37 H 6.492512 5.654655 7.606956 6.901285 7.786409 38 H 6.948163 5.177795 7.789825 6.254133 7.489411 39 H 8.782789 6.971157 9.663790 8.044024 9.336555 40 H 11.150998 10.207370 12.381703 11.535189 12.558733 41 H 11.193705 9.449230 12.122566 10.524489 11.819395 42 H 9.270869 8.448414 10.383495 9.653798 10.558119 43 H 2.929468 4.299338 4.257898 5.300038 5.282890 44 H 9.812730 8.162259 10.524432 8.998383 10.153221 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279800 3.311405 0.000000 34 H 9.881630 2.593495 1.778245 0.000000 35 H 8.298139 3.058454 4.283795 4.731118 0.000000 36 H 10.024219 2.492585 4.743926 4.530576 1.775881 37 H 9.105307 2.474359 4.898115 4.856638 1.774419 38 H 8.656417 4.034875 2.572679 3.479114 3.481534 39 H 10.486960 4.306993 4.508514 4.617254 3.520160 40 H 13.918160 4.511762 6.141408 4.678063 6.461832 41 H 12.964749 5.797299 6.571439 6.157512 5.546188 42 H 11.838346 4.756444 3.632054 2.540604 6.742311 43 H 6.622805 5.156435 4.671922 5.293433 5.938702 44 H 11.138617 6.907503 4.774803 5.187903 7.120411 45 H 4.583630 6.828217 6.012136 7.076298 6.644642 46 H 4.597356 5.589821 4.283240 5.827545 3.960693 47 H 2.675805 8.947588 7.746668 9.088691 8.163812 48 H 2.675812 8.059964 6.517572 8.175656 6.188137 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152542 4.691466 2.393581 0.000000 40 H 4.970555 6.179398 6.022935 4.948347 0.000000 41 H 4.520236 6.286867 4.733696 2.493945 4.298061 42 H 6.245968 7.042930 4.522058 5.254048 4.318844 43 H 6.830351 5.623627 6.644738 8.319408 9.355927 44 H 7.183435 8.308054 3.708365 4.557558 6.825333 45 H 7.949725 6.655174 7.500104 9.294508 11.201764 46 H 5.631559 5.100219 4.219235 5.944300 9.440555 47 H 9.706806 8.492911 8.836087 10.724627 13.291462 48 H 7.932137 7.349000 6.309535 8.009287 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041885 0.000000 43 H 10.463815 7.606606 0.000000 44 H 5.539633 4.166563 9.360724 0.000000 45 H 11.637221 9.364659 2.295266 10.334919 0.000000 46 H 8.426099 7.827884 4.765971 7.323247 4.294920 47 H 13.175584 11.237036 4.714671 11.497234 2.454834 48 H 10.460054 10.014743 6.315970 8.904603 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627181 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295759199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874590343 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3181 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000003492 -0.000002332 2 9 0.000000413 -0.000002282 -0.000000364 3 9 -0.000000422 0.000001997 0.000000433 4 8 -0.000000305 0.000001718 0.000000617 5 7 0.000000066 -0.000000718 0.000003299 6 7 -0.000000132 -0.000000223 -0.000001551 7 7 0.000000051 0.000000508 0.000004283 8 7 0.000000171 -0.000000834 0.000005662 9 7 -0.000000495 0.000001889 -0.000000494 10 6 -0.000000139 0.000000156 0.000000198 11 6 -0.000000007 -0.000000329 -0.000001748 12 6 0.000000188 -0.000001294 0.000001409 13 6 -0.000000173 0.000000642 0.000000372 14 6 -0.000000278 0.000001179 -0.000003054 15 6 0.000000237 -0.000001378 -0.000001924 16 6 0.000000257 -0.000000410 -0.000000170 17 6 -0.000000349 0.000002375 0.000000614 18 6 0.000000383 -0.000001596 -0.000001724 19 6 -0.000000066 -0.000000185 -0.000000060 20 6 -0.000000469 0.000002892 0.000000624 21 6 0.000000504 -0.000001834 0.000004134 22 6 0.000000483 -0.000003222 -0.000002162 23 6 -0.000000180 0.000001539 0.000000551 24 6 0.000000091 -0.000000788 -0.000001559 25 6 0.000000117 0.000000621 0.000005480 26 6 0.000000279 -0.000001730 -0.000002058 27 6 -0.000000145 0.000000869 -0.000000792 28 6 0.000000110 -0.000001051 -0.000001829 29 6 -0.000000297 0.000001604 -0.000000559 30 6 -0.000000267 0.000000571 -0.000000908 31 6 0.000000035 0.000001410 -0.000000925 32 1 0.000000227 -0.000001455 -0.000002138 33 1 0.000000297 -0.000001481 0.000001597 34 1 0.000000464 -0.000002538 0.000001069 35 1 -0.000000451 0.000002147 -0.000002706 36 1 -0.000000364 0.000001724 -0.000003061 37 1 -0.000000201 0.000000687 -0.000004448 38 1 -0.000000226 0.000001804 0.000001878 39 1 -0.000000594 0.000003391 0.000000787 40 1 0.000000211 -0.000001157 -0.000000176 41 1 -0.000000700 0.000004212 0.000000929 42 1 0.000000552 -0.000002834 0.000003741 43 1 0.000000723 -0.000004374 -0.000002312 44 1 -0.000000161 0.000001653 0.000006579 45 1 0.000000489 -0.000003099 -0.000002576 46 1 -0.000000300 0.000001641 -0.000000488 47 1 0.000000276 -0.000001838 -0.000002131 48 1 -0.000000501 0.000002915 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000051 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 138 139 212 DE= -2.36D-11 DEPred=-1.24D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00303 0.00337 0.00546 0.00615 0.00684 Eigenvalues --- 0.01038 0.01140 0.01198 0.01588 0.01802 Eigenvalues --- 0.01851 0.01913 0.02002 0.02106 0.02120 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02237 0.02250 0.02260 0.02273 0.02284 Eigenvalues --- 0.02304 0.02328 0.02364 0.02439 0.02496 Eigenvalues --- 0.02550 0.02786 0.03993 0.04172 0.04884 Eigenvalues --- 0.04979 0.05323 0.05564 0.05613 0.05674 Eigenvalues --- 0.05847 0.06468 0.06785 0.07122 0.07196 Eigenvalues --- 0.08357 0.08457 0.08691 0.09368 0.12453 Eigenvalues --- 0.14559 0.15380 0.15752 0.15892 0.15962 Eigenvalues --- 0.15997 0.16000 0.16011 0.16012 0.16019 Eigenvalues --- 0.16051 0.16100 0.16218 0.16589 0.17396 Eigenvalues --- 0.19255 0.19582 0.21923 0.22147 0.22558 Eigenvalues --- 0.22931 0.23174 0.23419 0.23974 0.24328 Eigenvalues --- 0.24674 0.24876 0.25030 0.25160 0.25315 Eigenvalues --- 0.25878 0.26429 0.26714 0.27539 0.28603 Eigenvalues --- 0.29058 0.29871 0.30442 0.31879 0.32441 Eigenvalues --- 0.32882 0.33826 0.34511 0.34565 0.34620 Eigenvalues --- 0.34678 0.34998 0.35081 0.35326 0.35477 Eigenvalues --- 0.35520 0.35553 0.35622 0.35651 0.35723 Eigenvalues --- 0.35794 0.36048 0.36091 0.36379 0.37510 Eigenvalues --- 0.39410 0.40826 0.42206 0.42623 0.43178 Eigenvalues --- 0.43732 0.44120 0.45967 0.46337 0.46764 Eigenvalues --- 0.46977 0.47214 0.47653 0.47786 0.48093 Eigenvalues --- 0.49132 0.50349 0.50549 0.52427 0.52505 Eigenvalues --- 0.53581 0.54970 0.56305 0.60927 0.63281 Eigenvalues --- 0.66430 0.70268 1.30337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.80514625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03148753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.787862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763183 -1.701374 2.596185 2 9 0 -3.549686 -0.999790 1.766539 3 9 0 -6.991867 -0.956842 -1.398960 4 8 0 -0.814831 0.236467 -1.265655 5 7 0 -2.119164 2.019125 0.700675 6 7 0 1.555765 -1.052694 0.249866 7 7 0 -1.848898 2.725763 -0.421592 8 7 0 -3.658745 3.572141 0.623486 9 7 0 8.633128 0.990372 -1.670467 10 6 0 -1.514145 -0.222377 -0.134590 11 6 0 -0.878721 -1.580867 0.288817 12 6 0 -1.367166 0.817510 1.004016 13 6 0 -2.998761 -0.433022 -0.467689 14 6 0 -0.818958 -2.561869 -0.886563 15 6 0 0.489495 -1.408421 0.897814 16 6 0 -3.943044 -0.806070 0.487349 17 6 0 -3.470914 -0.247502 -1.767017 18 6 0 2.659019 -0.984288 1.074836 19 6 0 -5.286140 -0.988377 0.208176 20 6 0 -4.810074 -0.419799 -2.100269 21 6 0 -3.203770 2.529751 1.300504 22 6 0 2.417584 -1.300426 2.383228 23 6 0 -5.695401 -0.787333 -1.100638 24 6 0 3.954065 -0.573988 0.498438 25 6 0 -2.799237 3.644584 -0.421983 26 6 0 5.152254 -0.726563 1.207348 27 6 0 3.990492 -0.017022 -0.785792 28 6 0 6.357680 -0.323850 0.655587 29 6 0 5.190521 0.387192 -1.349122 30 6 0 6.379734 0.236150 -0.627241 31 6 0 7.625928 0.652983 -1.204310 32 1 0 -1.530215 -1.997648 1.061673 33 1 0 -0.313012 1.081591 1.107505 34 1 0 -1.735183 0.429375 1.952608 35 1 0 -0.160329 -2.178883 -1.666826 36 1 0 -1.815111 -2.714653 -1.308499 37 1 0 -0.436408 -3.527088 -0.546698 38 1 0 -1.012697 1.183276 -1.366108 39 1 0 -2.758106 0.033302 -2.532453 40 1 0 -5.983044 -1.274822 0.985319 41 1 0 -5.163979 -0.273349 -3.113403 42 1 0 -3.613129 2.120630 2.212725 43 1 0 3.102501 -1.307266 3.218089 44 1 0 -2.866858 4.390556 -1.200597 45 1 0 5.152771 -1.174190 2.194896 46 1 0 3.064206 0.097107 -1.336115 47 1 0 7.280687 -0.446774 1.210494 48 1 0 5.210175 0.820090 -2.342808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755359 4.676626 0.000000 4 O 4.599908 4.266376 6.292657 0.000000 5 N 5.073755 3.506609 6.083427 2.957297 0.000000 6 N 2.560114 5.326230 8.705735 3.094909 4.810862 7 N 5.960661 4.643311 6.400544 2.824594 1.353463 8 N 7.159255 4.713917 5.975925 4.773199 2.188179 9 N 9.348040 12.813848 15.748200 9.486631 11.058590 10 C 3.851076 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107309 6.372483 2.392314 3.829917 12 C 3.663081 2.940649 6.368664 2.407092 1.449619 13 C 5.014804 2.369919 4.133588 2.419611 2.855134 14 C 3.920862 4.115327 6.398708 2.823900 5.019498 15 C 1.745048 4.151704 7.838997 3.014551 4.311848 16 C 5.234245 1.352251 3.588345 3.734384 3.369536 17 C 6.251308 3.613608 3.610504 2.745973 3.613077 18 C 2.534346 6.247137 9.962932 4.363000 5.656104 19 C 6.542573 2.333216 2.343797 4.864672 4.395152 20 C 7.400020 4.108183 2.353820 4.133913 4.586353 21 C 5.942888 3.576940 5.813185 4.189434 1.340487 22 C 1.715562 6.006580 10.146958 5.111251 5.867919 23 C 7.497685 3.587469 1.341101 4.989526 4.889827 24 C 3.981617 7.622052 11.115760 5.148906 6.606757 25 C 7.097847 5.188739 6.301250 4.032979 2.089253 26 C 4.705643 8.724168 12.422783 6.530641 7.789033 27 C 4.968937 8.020880 11.039540 4.835871 6.609340 28 C 6.079629 9.992347 13.521547 7.446478 8.794796 29 C 6.287200 9.382019 12.256405 6.007822 7.765073 30 C 6.759447 10.288397 13.446876 7.222834 8.784852 31 C 8.190484 11.681265 14.707459 8.451252 10.023080 32 H 2.775280 2.360259 6.080101 3.304466 4.075738 33 H 3.334555 3.904168 7.419210 2.568646 2.075250 34 H 3.346059 2.317230 6.386496 3.352831 2.059631 35 H 4.387956 4.966488 6.945145 2.534409 5.202438 36 H 4.787577 3.924967 5.467803 3.116329 5.151493 37 H 3.827527 4.629341 7.092711 3.850253 5.928581 38 H 5.212938 4.584274 6.350721 0.972466 2.488876 39 H 6.458444 4.491682 4.493320 2.328599 3.847708 40 H 6.948987 2.570443 2.608375 5.836206 5.085340 41 H 8.352837 5.191097 2.597624 4.752807 5.391987 42 H 5.822960 3.152796 5.825030 4.845583 2.128035 43 H 2.452447 6.815654 11.105683 6.150818 6.683415 44 H 8.043902 6.190797 6.756457 4.633735 3.130107 45 H 4.439306 8.714738 12.667093 7.041138 8.081521 46 H 4.898186 7.387368 10.111348 3.882178 5.891518 47 H 6.780268 10.858730 14.518100 8.493264 9.731278 48 H 7.108247 9.845500 12.366817 6.148298 8.026187 6 7 8 9 10 6 N 0.000000 7 N 5.130235 0.000000 8 N 6.979957 2.254793 0.000000 9 N 7.612546 10.697856 12.767846 0.000000 10 C 3.203370 2.980932 4.424065 10.334255 0.000000 11 C 2.491426 4.471351 5.864642 10.046160 1.558375 12 C 3.551046 2.430196 3.603349 10.353193 1.548997 13 C 4.652159 3.361880 4.203281 11.780219 1.536037 14 C 3.034533 5.407035 6.926090 10.127924 2.553816 15 C 1.297424 4.929543 6.487615 8.869556 2.546985 16 C 5.509457 4.205409 4.389543 12.885785 2.574306 17 C 5.475733 3.644367 4.509929 12.167558 2.548410 18 C 1.379284 6.027030 7.802493 6.864834 4.411181 19 C 6.842334 5.099615 4.859961 14.184173 3.864220 20 C 6.815247 4.634769 4.967896 13.523793 3.842657 21 C 6.049042 2.199935 1.323606 12.300752 3.533912 22 C 2.314160 6.502313 7.985009 7.766156 4.791669 23 C 7.380629 5.253431 5.111319 14.449625 4.328432 24 C 2.458209 6.738634 8.669538 5.389341 5.515948 25 C 6.440640 1.321884 1.355363 11.802649 4.085027 26 C 3.736023 7.974216 9.821072 4.831787 6.818789 27 C 2.841320 6.461733 8.566153 4.832345 5.546825 28 C 4.873829 8.820905 10.747490 3.509326 7.912035 29 C 4.223918 7.475469 9.609609 3.509791 6.840995 30 C 5.069627 8.599468 10.651958 2.595179 7.922517 31 C 6.470769 9.730437 11.798566 1.159993 9.243998 32 H 3.327948 4.961073 5.978729 10.940127 2.140769 33 H 2.963620 2.720364 4.198933 9.367970 2.164683 34 H 3.990763 3.305019 3.917095 10.997420 2.197734 35 H 2.808379 5.334550 7.110466 9.347142 2.829927 36 H 4.068589 5.512338 6.830470 11.091615 2.771296 37 H 3.275041 6.411624 7.883643 10.194448 3.500352 38 H 3.769341 1.992639 4.082491 9.652553 1.934928 39 H 5.246920 3.540020 4.826436 11.463821 2.713403 40 H 7.577854 5.922435 5.387610 15.027201 4.725769 41 H 7.554728 5.218264 5.569369 13.929795 4.711391 42 H 6.374971 3.227742 2.152822 12.896801 3.924959 43 H 3.356717 7.350439 8.732412 7.730779 5.807828 44 H 7.161871 2.101101 2.150388 12.001320 4.923956 45 H 4.091009 8.430837 10.131130 5.633759 7.126024 46 H 2.472402 5.646660 7.817542 5.650009 4.744157 47 H 5.836496 9.801940 11.669080 3.492051 8.899926 48 H 4.856335 7.559972 9.748355 3.492512 7.153981 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838017 4.492072 17 C 3.567040 3.638493 1.394848 3.628273 4.912626 18 C 3.672784 4.411537 5.890140 4.293271 2.217670 19 C 4.447796 4.387818 2.448942 4.861075 5.831810 20 C 4.744612 4.798035 2.438513 4.689408 6.168574 21 C 4.829756 2.528396 3.456380 6.032842 5.414015 22 C 3.915461 4.551067 6.181982 4.770532 2.436318 23 C 5.075498 5.073333 2.792495 5.193698 6.529357 24 C 4.941009 5.523348 7.021045 5.352724 3.585949 25 C 5.612393 3.475147 4.082741 6.531264 6.171749 26 C 6.160049 6.702861 8.326522 6.588489 4.722506 27 C 5.225862 5.710023 7.008845 5.442169 4.126439 28 C 7.353918 7.816479 9.424259 7.674053 5.972483 29 C 6.587245 6.980379 8.277319 6.710049 5.511133 30 C 7.538295 7.938100 9.403692 7.727699 6.302803 31 C 8.919001 9.261723 10.705421 9.041700 7.719909 32 H 1.093370 2.820466 2.635076 2.149384 2.110277 33 H 2.842351 1.091645 3.462447 4.184147 2.624528 34 H 2.746416 1.088995 2.863249 4.224678 3.072341 35 H 2.167545 4.191447 3.541561 1.090542 2.755587 36 H 2.171109 4.245534 2.704409 1.092564 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726290 38 H 3.224471 2.424237 2.713674 3.780689 3.754839 39 H 3.754623 3.880247 2.130405 3.633753 4.938847 40 H 5.160706 5.067991 3.424296 5.641650 6.474509 41 H 5.625667 5.706041 3.422494 5.392156 7.024245 42 H 4.987934 2.864166 3.752760 6.272063 5.569086 43 H 4.950316 5.421689 7.181550 5.813780 3.495956 44 H 6.467529 4.458256 4.880723 7.254566 7.021151 45 H 6.338566 6.920595 8.607332 6.861675 4.845970 46 H 4.582867 5.062830 6.147745 4.727707 3.726418 47 H 8.289246 8.742220 10.415544 8.629921 6.866063 48 H 7.054410 7.379882 8.513107 7.064612 6.144323 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630546 6.796695 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756213 1.390717 8.135557 2.424631 0.000000 21 C 3.512186 4.146587 6.838983 4.231627 4.779677 22 C 6.655549 7.280631 1.367524 8.010967 8.550806 23 C 2.364912 2.384077 8.635266 1.385967 1.384972 24 C 7.900526 7.769761 1.475712 9.254046 9.142603 25 C 4.684389 4.172362 7.311599 5.295858 4.835217 26 C 9.124098 9.134296 2.510020 10.489374 10.501543 27 C 8.073690 7.529176 2.484021 9.380160 8.907302 28 C 10.313377 10.123047 3.780481 11.671346 11.503159 29 C 9.392470 8.694706 3.763646 10.680721 10.061180 30 C 10.434954 9.928155 4.269690 11.759677 11.305392 31 C 11.782685 11.147530 5.704853 13.092391 12.514302 32 H 2.751626 3.851079 4.310076 3.981716 4.821302 33 H 4.138235 4.472327 3.619654 5.461279 5.724295 34 H 2.923689 4.160112 4.698717 4.202661 5.157699 35 H 4.564429 3.834090 4.110048 5.586312 4.990228 36 H 3.375775 3.006452 5.356519 4.162736 3.855263 37 H 4.557377 4.631748 4.321675 5.525830 5.585497 38 H 3.997466 2.872400 4.913048 5.045470 4.186755 39 H 3.350795 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839256 2.163306 8.902027 3.399864 1.083115 42 H 3.413406 4.633209 7.090497 4.059939 5.146686 43 H 7.572836 8.317702 2.212357 8.917992 9.575039 44 H 5.568865 4.711400 8.037528 6.063867 5.265455 45 H 9.262023 9.535378 2.740327 10.627909 10.875469 46 H 7.296732 6.558370 2.673252 8.561039 7.928140 47 H 11.252741 11.158056 4.654798 12.618365 12.535884 48 H 9.717798 8.765420 4.630817 10.952201 10.099581 21 22 23 24 25 21 C 0.000000 22 C 6.887827 0.000000 23 C 4.793408 8.844270 0.000000 24 C 7.842902 2.537897 9.783392 0.000000 25 C 2.091282 7.716058 5.337624 8.015648 0.000000 26 C 8.968578 3.031573 11.090632 1.400532 9.218886 27 C 7.911769 3.763489 9.721576 1.400280 7.722703 28 C 9.999013 4.411666 12.189171 2.421699 10.037866 29 C 9.059536 4.946480 10.951920 2.422017 8.677927 30 C 10.040934 5.207938 12.127675 2.794163 9.793521 31 C 11.272919 6.619145 13.399369 4.229348 10.874088 32 H 4.832718 4.221107 4.846568 5.693977 5.970464 33 H 3.238965 3.841566 6.110555 4.617343 3.884531 34 H 2.644535 4.519194 5.146457 5.957255 4.136238 35 H 6.343407 4.880600 5.735329 4.918567 6.513543 36 H 6.019887 5.791770 4.337559 6.413336 6.495715 37 H 6.910553 4.657012 5.955679 5.393456 7.551913 38 H 3.704675 5.656246 5.087386 5.588670 3.184515 39 H 4.595915 7.261578 3.369160 7.389746 4.182958 40 H 4.722127 8.516182 2.161388 9.973684 6.026416 41 H 5.584117 9.420612 2.144251 9.811957 5.309044 42 H 1.080325 6.935574 4.875498 8.213536 3.150642 43 H 7.626853 1.079885 9.814521 2.942679 8.520649 44 H 3.135540 8.553151 5.900948 8.605719 1.080410 45 H 9.184274 2.744568 11.344295 2.162199 9.659351 46 H 7.221982 4.025510 8.807292 2.146580 6.913768 47 H 10.899158 5.074820 13.184695 3.404353 11.000412 48 H 9.326904 5.884774 11.093169 3.404988 8.707354 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803843 6.149326 8.073747 7.527794 8.391041 33 H 5.757476 4.828216 6.832102 6.066802 6.965412 34 H 7.023418 6.362504 8.230676 7.672586 8.517325 35 H 6.212379 4.762266 7.163741 5.942834 7.048798 36 H 7.669822 6.423042 8.738884 7.661721 8.736524 37 H 6.492516 5.654659 7.606961 6.901290 7.786414 38 H 6.948150 5.177778 7.789810 6.254115 7.489393 39 H 8.782784 6.971150 9.663783 8.044015 9.336546 40 H 11.150998 10.207366 12.381702 11.535183 12.558729 41 H 11.193702 9.449223 12.122560 10.524479 11.819386 42 H 9.270881 8.448415 10.383505 9.653798 10.558124 43 H 2.929468 4.299339 4.257899 5.300040 5.282892 44 H 9.812709 8.162233 10.524406 8.998352 10.153191 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279793 3.311404 0.000000 34 H 9.881626 2.593496 1.778245 0.000000 35 H 8.298144 3.058454 4.283797 4.731118 0.000000 36 H 10.024224 2.492584 4.743927 4.530576 1.775881 37 H 9.105312 2.474359 4.898115 4.856639 1.774419 38 H 8.656399 4.034876 2.572676 3.479113 3.481534 39 H 10.486951 4.306996 4.508513 4.617252 3.520159 40 H 13.918155 4.511762 6.141407 4.678062 6.461827 41 H 12.964739 5.797301 6.571438 6.157510 5.546184 42 H 11.838350 4.756434 3.632064 2.540607 6.742296 43 H 6.622807 5.156435 4.671930 5.293444 5.938702 44 H 11.138583 6.907505 4.774799 5.187903 7.120407 45 H 4.583630 6.828219 6.012134 7.076301 6.644647 46 H 4.597356 5.589820 4.283233 5.827541 3.960698 47 H 2.675805 8.947590 7.746662 9.088690 8.163817 48 H 2.675811 8.059962 6.517564 8.175650 6.188142 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815711 0.000000 39 H 3.152548 4.691469 2.393586 0.000000 40 H 4.970551 6.179397 6.022940 4.948347 0.000000 41 H 4.520238 6.286869 4.733702 2.493945 4.298062 42 H 6.245947 7.042918 4.522049 5.254019 4.318810 43 H 6.830348 5.623621 6.644736 8.319409 9.355931 44 H 7.183439 8.308053 3.708362 4.557557 6.825346 45 H 7.949729 6.655177 7.500093 9.294506 11.201767 46 H 5.631562 5.100222 4.219218 5.944292 9.440549 47 H 9.706810 8.492916 8.836072 10.724621 13.291461 48 H 7.932140 7.349004 6.309515 8.009276 11.863947 41 42 43 44 45 41 H 0.000000 42 H 6.041847 0.000000 43 H 10.463817 7.606636 0.000000 44 H 5.539639 4.166564 9.360727 0.000000 45 H 11.637219 9.364676 2.295264 10.334903 0.000000 46 H 8.426091 7.827880 4.765973 7.323222 4.294920 47 H 13.175579 11.237049 4.714671 11.497208 2.454834 48 H 10.460043 10.014738 6.315972 8.904568 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833763 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9300013802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8878844611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3140. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000472 -0.000003376 -0.000002300 2 9 0.000000374 -0.000002244 -0.000000346 3 9 -0.000000263 0.000001998 0.000000492 4 8 -0.000000169 0.000001602 0.000000693 5 7 0.000000292 -0.000001075 0.000003066 6 7 0.000000177 -0.000000675 -0.000001615 7 7 -0.000000100 0.000000530 0.000003772 8 7 0.000000454 -0.000000726 0.000005754 9 7 -0.000000320 0.000001907 -0.000000569 10 6 0.000000010 0.000000196 0.000000180 11 6 0.000000008 -0.000000375 -0.000001788 12 6 0.000000368 -0.000001445 0.000001513 13 6 -0.000000044 0.000000746 0.000000074 14 6 -0.000000250 0.000001133 -0.000003133 15 6 0.000000196 -0.000001117 -0.000001788 16 6 -0.000000051 -0.000000684 0.000000132 17 6 -0.000000448 0.000002448 0.000000542 18 6 0.000000115 -0.000001474 -0.000001871 19 6 0.000000076 -0.000000170 0.000000050 20 6 -0.000000555 0.000002839 0.000000737 21 6 0.000000230 -0.000001299 0.000004334 22 6 0.000000557 -0.000003211 -0.000002127 23 6 -0.000000291 0.000001616 0.000000247 24 6 0.000000134 -0.000000831 -0.000001533 25 6 -0.000000088 0.000000478 0.000005762 26 6 0.000000271 -0.000001763 -0.000002024 27 6 -0.000000189 0.000000939 -0.000000884 28 6 0.000000107 -0.000001126 -0.000001741 29 6 -0.000000285 0.000001564 -0.000000499 30 6 -0.000000049 0.000000658 -0.000001161 31 6 -0.000000354 0.000001337 -0.000000703 32 1 0.000000199 -0.000001354 -0.000002166 33 1 0.000000305 -0.000001462 0.000001641 34 1 0.000000433 -0.000002574 0.000001099 35 1 -0.000000422 0.000002175 -0.000002714 36 1 -0.000000362 0.000001748 -0.000003042 37 1 -0.000000224 0.000000707 -0.000004430 38 1 -0.000000339 0.000001823 0.000001948 39 1 -0.000000579 0.000003374 0.000000797 40 1 0.000000197 -0.000001180 -0.000000195 41 1 -0.000000710 0.000004216 0.000000954 42 1 0.000000599 -0.000002812 0.000003788 43 1 0.000000704 -0.000004326 -0.000002317 44 1 -0.000000156 0.000001580 0.000006560 45 1 0.000000480 -0.000003055 -0.000002615 46 1 -0.000000286 0.000001651 -0.000000435 47 1 0.000000290 -0.000001834 -0.000002132 48 1 -0.000000516 0.000002921 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001807 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 0.000000094 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 138 139 213 DE= 7.28D-12 DEPred=-7.79D-12 R=-9.34D-01 Trust test=-9.34D-01 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00305 0.00427 0.00537 0.00637 0.00673 Eigenvalues --- 0.01063 0.01134 0.01199 0.01589 0.01802 Eigenvalues --- 0.01860 0.01940 0.02001 0.02106 0.02120 Eigenvalues --- 0.02151 0.02167 0.02201 0.02206 0.02214 Eigenvalues --- 0.02239 0.02249 0.02261 0.02272 0.02284 Eigenvalues --- 0.02304 0.02324 0.02368 0.02439 0.02503 Eigenvalues --- 0.02553 0.02787 0.04006 0.04173 0.04877 Eigenvalues --- 0.04990 0.05323 0.05564 0.05613 0.05675 Eigenvalues --- 0.05851 0.06472 0.06785 0.07125 0.07219 Eigenvalues --- 0.08364 0.08497 0.08717 0.09368 0.12516 Eigenvalues --- 0.14558 0.15376 0.15745 0.15890 0.15962 Eigenvalues --- 0.15997 0.16000 0.16011 0.16012 0.16018 Eigenvalues --- 0.16052 0.16101 0.16218 0.16590 0.17393 Eigenvalues --- 0.19218 0.19587 0.21924 0.22148 0.22563 Eigenvalues --- 0.22931 0.23175 0.23414 0.23992 0.24323 Eigenvalues --- 0.24676 0.24876 0.25031 0.25182 0.25349 Eigenvalues --- 0.25881 0.26456 0.26714 0.27528 0.28596 Eigenvalues --- 0.29040 0.29884 0.30449 0.31877 0.32450 Eigenvalues --- 0.32885 0.33823 0.34511 0.34565 0.34620 Eigenvalues --- 0.34678 0.34999 0.35078 0.35333 0.35476 Eigenvalues --- 0.35521 0.35550 0.35620 0.35651 0.35722 Eigenvalues --- 0.35795 0.36045 0.36094 0.36372 0.37431 Eigenvalues --- 0.39387 0.40838 0.42208 0.42623 0.43174 Eigenvalues --- 0.43689 0.44120 0.45968 0.46305 0.46772 Eigenvalues --- 0.46988 0.47200 0.47653 0.47786 0.48090 Eigenvalues --- 0.49145 0.50340 0.50507 0.52412 0.52510 Eigenvalues --- 0.53555 0.54971 0.56305 0.60930 0.63319 Eigenvalues --- 0.66505 0.69757 1.30283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.57643364D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04694631D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84314 0.00000 0.00000 -0.00002 -0.00002 -2.84316 D6 -0.75739 -0.00000 0.00000 -0.00002 -0.00002 -0.75741 D7 1.35580 0.00000 0.00000 -0.00002 -0.00002 1.35578 D8 3.03743 0.00000 0.00000 0.00002 0.00002 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02797 0.00000 0.00000 0.00003 0.00003 -1.02794 D11 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-0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000024 0.000004 NO Predicted change in Energy=-4.358742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763174 -1.701334 2.596184 2 9 0 -3.549685 -0.999789 1.766534 3 9 0 -6.991867 -0.956867 -1.398963 4 8 0 -0.814836 0.236479 -1.265661 5 7 0 -2.119180 2.019124 0.700677 6 7 0 1.555770 -1.052693 0.249859 7 7 0 -1.848948 2.725753 -0.421603 8 7 0 -3.658748 3.572156 0.623537 9 7 0 8.633151 0.990327 -1.670461 10 6 0 -1.514148 -0.222370 -0.134598 11 6 0 -0.878717 -1.580859 0.288805 12 6 0 -1.367171 0.817514 1.004011 13 6 0 -2.998764 -0.433023 -0.467695 14 6 0 -0.818947 -2.561856 -0.886578 15 6 0 0.489497 -1.408408 0.897806 16 6 0 -3.943044 -0.806074 0.487345 17 6 0 -3.470918 -0.247507 -1.767023 18 6 0 2.659020 -0.984276 1.074834 19 6 0 -5.286139 -0.988389 0.208172 20 6 0 -4.810078 -0.419812 -2.100274 21 6 0 -3.203757 2.529767 1.300545 22 6 0 2.417577 -1.300392 2.383229 23 6 0 -5.695402 -0.787349 -1.100642 24 6 0 3.954071 -0.573987 0.498437 25 6 0 -2.799279 3.644584 -0.421965 26 6 0 5.152256 -0.726565 1.207353 27 6 0 3.990506 -0.017031 -0.785797 28 6 0 6.357686 -0.323863 0.655594 29 6 0 5.190539 0.387172 -1.349125 30 6 0 6.379749 0.236128 -0.627238 31 6 0 7.625948 0.652949 -1.204304 32 1 0 -1.530210 -1.997645 1.061658 33 1 0 -0.313019 1.081602 1.107496 34 1 0 -1.735182 0.429374 1.952603 35 1 0 -0.160315 -2.178866 -1.666837 36 1 0 -1.815098 -2.714640 -1.308519 37 1 0 -0.436397 -3.527076 -0.546714 38 1 0 -1.012721 1.183284 -1.366119 39 1 0 -2.758112 0.033299 -2.532461 40 1 0 -5.983041 -1.274837 0.985315 41 1 0 -5.163984 -0.273366 -3.113408 42 1 0 -3.613087 2.120656 2.212783 43 1 0 3.102490 -1.307218 3.218094 44 1 0 -2.866921 4.390550 -1.200583 45 1 0 5.152766 -1.174186 2.194904 46 1 0 3.064222 0.097101 -1.336123 47 1 0 7.280691 -0.446789 1.210505 48 1 0 5.210200 0.820064 -2.342813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755346 4.676626 0.000000 4 O 4.599900 4.266376 6.292659 0.000000 5 N 5.073729 3.506598 6.083427 2.957300 0.000000 6 N 2.560114 5.326235 8.705739 3.094921 4.810879 7 N 5.960648 4.643287 6.400510 2.824590 1.353463 8 N 7.159220 4.713918 5.975971 4.773222 2.188179 9 N 9.348039 12.813859 15.748221 9.486654 11.058632 10 C 3.851064 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107313 6.372482 2.392313 3.829917 12 C 3.663057 2.940646 6.368666 2.407091 1.449619 13 C 5.014792 2.369920 4.133587 2.419612 2.855133 14 C 3.920871 4.115336 6.398708 2.823898 5.019499 15 C 1.745048 4.151704 7.838994 3.014552 4.311848 16 C 5.234232 1.352251 3.588345 3.734385 3.369530 17 C 6.251298 3.613608 3.610504 2.745975 3.613082 18 C 2.534346 6.247136 9.962933 4.363007 5.656112 19 C 6.542560 2.333216 2.343797 4.864673 4.395148 20 C 7.400010 4.108183 2.353820 4.133915 4.586357 21 C 5.942848 3.576951 5.813237 4.189454 1.340487 22 C 1.715562 6.006571 10.146951 5.111249 5.867907 23 C 7.497673 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622055 11.115767 5.148919 6.606777 25 C 7.097826 5.188722 6.301243 4.032991 2.089253 26 C 4.705642 8.724168 12.422787 6.530654 7.789051 27 C 4.968937 8.020890 11.039555 4.835891 6.609371 28 C 6.079628 9.992350 13.521555 7.446494 8.794821 29 C 6.287199 9.382031 12.256424 6.007845 7.765111 30 C 6.759446 10.288405 13.446892 7.222855 8.784886 31 C 8.190484 11.681275 14.707478 8.451275 10.023119 32 H 2.775280 2.360263 6.080096 3.304465 4.075737 33 H 3.334534 3.904168 7.419211 2.568643 2.075251 34 H 3.346027 2.317229 6.386501 3.352830 2.059631 35 H 4.387962 4.966496 6.945152 2.534410 5.202442 36 H 4.787586 3.924979 5.467804 3.116322 5.151491 37 H 3.827546 4.629347 7.092707 3.850252 5.928581 38 H 5.212933 4.584268 6.350709 0.972466 2.488881 39 H 6.458436 4.491683 4.493320 2.328602 3.847716 40 H 6.948973 2.570444 2.608374 5.836208 5.085334 41 H 8.352828 5.191097 2.597624 4.752810 5.391993 42 H 5.822909 3.152830 5.825119 4.845607 2.128035 43 H 2.452447 6.815641 11.105674 6.150813 6.683396 44 H 8.043884 6.190775 6.756433 4.633745 3.130106 45 H 4.439305 8.714732 12.667091 7.041147 8.081531 46 H 4.898186 7.387382 10.111366 3.882201 5.891552 47 H 6.780266 10.858730 14.518106 8.493280 9.731302 48 H 7.108247 9.845516 12.366841 6.148324 8.026231 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612547 10.697932 12.767891 0.000000 10 C 3.203380 2.980922 4.424082 10.334273 0.000000 11 C 2.491427 4.471346 5.864655 10.046162 1.558375 12 C 3.551057 2.430198 3.603350 10.353218 1.548997 13 C 4.652167 3.361854 4.203311 11.780238 1.536038 14 C 3.034526 5.407025 6.926112 10.127914 2.553816 15 C 1.297424 4.929549 6.487617 8.869557 2.546985 16 C 5.509462 4.205381 4.389564 12.885801 2.574307 17 C 5.475740 3.644341 4.509976 12.167582 2.548410 18 C 1.379284 6.027057 7.802495 6.864834 4.411185 19 C 6.842339 5.099583 4.859989 14.184189 3.864220 20 C 6.815254 4.634739 4.967949 13.523817 3.842658 21 C 6.049054 2.199935 1.323605 12.300779 3.533931 22 C 2.314160 6.502320 7.984984 7.766155 4.791664 23 C 7.380634 5.253398 5.111364 14.449646 4.328432 24 C 2.458210 6.738679 8.669553 5.389341 5.515957 25 C 6.440668 1.321884 1.355362 11.802723 4.085030 26 C 3.736022 7.974262 9.821081 4.831787 6.818797 27 C 2.841323 6.461789 8.566187 4.832345 5.546840 28 C 4.873829 8.820962 10.747509 3.509327 7.912046 29 C 4.223920 7.475536 9.609651 3.509791 6.841012 30 C 5.069628 8.599533 10.651992 2.595179 7.922533 31 C 6.470770 9.730509 11.798607 1.159993 9.244015 32 H 3.327947 4.961064 5.978738 10.940127 2.140768 33 H 2.963634 2.720378 4.198926 9.367995 2.164682 34 H 3.990768 3.305020 3.917091 10.997436 2.197734 35 H 2.808369 5.334546 7.110492 9.347130 2.829929 36 H 4.068583 5.512317 6.830497 11.091605 2.771294 37 H 3.275031 6.411616 7.883662 10.194431 3.500352 38 H 3.769367 1.992636 4.082511 9.652601 1.934926 39 H 5.246929 3.540001 4.826487 11.463848 2.713404 40 H 7.577858 5.922404 5.387631 15.027215 4.725770 41 H 7.554735 5.218236 5.569428 13.929822 4.711392 42 H 6.374975 3.227743 2.152822 12.896805 3.924986 43 H 3.356717 7.350442 8.732374 7.730776 5.807821 44 H 7.161904 2.101101 2.150388 12.001415 4.923957 45 H 4.091007 8.430874 10.131127 5.633759 7.126028 46 H 2.472406 5.646716 7.817582 5.650009 4.744175 47 H 5.836495 9.801996 11.669095 3.492051 8.899936 48 H 4.856338 7.560044 9.748409 3.492512 7.154002 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075548 0.000000 15 C 1.507525 2.900556 3.870908 2.495294 0.000000 16 C 3.166987 3.088382 1.393891 3.838023 4.492071 17 C 3.567038 3.638496 1.394848 3.628271 4.912626 18 C 3.672784 4.411540 5.890144 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861079 5.831808 20 C 4.744610 4.798038 2.438513 4.689407 6.168573 21 C 4.829769 2.528396 3.456416 6.032864 5.414014 22 C 3.915461 4.551054 6.181978 4.770537 2.436318 23 C 5.075497 5.073335 2.792495 5.193700 6.529355 24 C 4.941010 5.523360 7.021053 5.352718 3.585949 25 C 5.612397 3.475149 4.082739 6.531269 6.171755 26 C 6.160048 6.702870 8.326528 6.588483 4.722505 27 C 5.225865 5.710042 7.008860 5.442162 4.126441 28 C 7.353918 7.816493 9.424269 7.674045 5.972483 29 C 6.587248 6.980402 8.277338 6.710040 5.511135 30 C 7.538296 7.938120 9.403707 7.727690 6.302803 31 C 8.919003 9.261746 10.705439 9.041691 7.719909 32 H 1.093369 2.820466 2.635074 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184146 2.624528 34 H 2.746414 1.088995 2.863251 4.224677 3.072334 35 H 2.167545 4.191447 3.541568 1.090542 2.755586 36 H 2.171109 4.245533 2.704409 1.092563 3.447502 37 H 2.163677 4.706012 4.018101 1.092474 2.726292 38 H 3.224472 2.424240 2.713665 3.780686 3.754848 39 H 3.754620 3.880250 2.130405 3.633748 4.938847 40 H 5.160707 5.067992 3.424296 5.641655 6.474508 41 H 5.625665 5.706045 3.422494 5.392153 7.024244 42 H 4.987953 2.864166 3.752816 6.272095 5.569080 43 H 4.950316 5.421672 7.181543 5.813787 3.495956 44 H 6.467530 4.458258 4.880713 7.254567 7.021160 45 H 6.338563 6.920598 8.607333 6.861670 4.845968 46 H 4.582872 5.062852 6.147763 4.727700 3.726421 47 H 8.289246 8.742233 10.415553 8.629913 6.866062 48 H 7.054414 7.379909 8.513130 7.064603 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796699 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512217 4.146637 6.838977 4.231667 4.779733 22 C 6.655541 7.280628 1.367524 8.010959 8.550802 23 C 2.364913 2.384077 8.635267 1.385968 1.384972 24 C 7.900532 7.769772 1.475712 9.254051 9.142613 25 C 4.684378 4.172368 7.311619 5.295846 4.835220 26 C 9.124101 9.134306 2.510020 10.489376 10.501551 27 C 8.073703 7.529194 2.484021 9.380173 8.907320 28 C 10.313383 10.123061 3.780481 11.671352 11.503172 29 C 9.392486 8.694728 3.763646 10.680737 10.061202 30 C 10.434966 9.928175 4.269690 11.759689 11.305410 31 C 11.782699 11.147552 5.704853 13.092405 12.514324 32 H 2.751626 3.851074 4.310075 3.981713 4.821297 33 H 4.138235 4.472328 3.619659 5.461279 5.724296 34 H 2.923691 4.160116 4.698712 4.202664 5.157704 35 H 4.564438 3.834094 4.110043 5.586320 4.990234 36 H 3.375782 3.006445 5.356516 4.162742 3.855258 37 H 4.557379 4.631743 4.321673 5.525829 5.585492 38 H 3.997457 2.872389 4.913070 5.045459 4.186743 39 H 3.350796 1.082977 6.587363 3.865984 2.145380 40 H 2.151582 3.865429 8.647408 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413467 4.633278 7.090477 4.060016 5.146769 43 H 7.572825 8.317697 2.212357 8.917981 9.575033 44 H 5.568845 4.711394 8.037555 6.063842 5.265442 45 H 9.262020 9.535383 2.740327 10.627905 10.875471 46 H 7.296748 6.558391 2.673253 8.561056 7.928160 47 H 11.252745 11.158068 4.654798 12.618369 12.535895 48 H 9.717818 8.765446 4.630818 10.952222 10.099608 21 22 23 24 25 21 C 0.000000 22 C 6.887795 0.000000 23 C 4.793459 8.844264 0.000000 24 C 7.842906 2.537896 9.783400 0.000000 25 C 2.091282 7.716053 5.337618 8.015685 0.000000 26 C 8.968575 3.031572 11.090637 1.400532 9.218922 27 C 7.911790 3.763488 9.721591 1.400280 7.722756 28 C 9.999018 4.411665 12.189180 2.421699 10.037913 29 C 9.059563 4.946479 10.951939 2.422017 8.677992 30 C 10.040952 5.207937 12.127691 2.794163 9.793582 31 C 11.272943 6.619144 13.399387 4.229348 10.874157 32 H 4.832731 4.221106 4.846564 5.693976 5.970462 33 H 3.238954 3.841555 6.110556 4.617356 3.884535 34 H 2.644531 4.519175 5.146461 5.957259 4.136236 35 H 6.343431 4.880602 5.735337 4.918559 6.513556 36 H 6.019916 5.791774 4.337559 6.413330 6.495715 37 H 6.910571 4.657022 5.955676 5.393448 7.551918 38 H 3.704693 5.656254 5.087374 5.588703 3.184526 39 H 4.595964 7.261577 3.369160 7.389759 4.182973 40 H 4.722160 8.516174 2.161388 9.973688 6.026399 41 H 5.584176 9.420609 2.144251 9.811969 5.309051 42 H 1.080325 6.935527 4.875584 8.213523 3.150641 43 H 7.626808 1.079885 9.814512 2.942678 8.520636 44 H 3.135540 8.553154 5.900926 8.605767 1.080410 45 H 9.184260 2.744568 11.344294 2.162199 9.659376 46 H 7.222011 4.025509 8.807311 2.146580 6.913824 47 H 10.899158 5.074820 13.184702 3.404353 11.000458 48 H 9.326941 5.884773 11.093193 3.404988 8.707429 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757488 4.828237 6.832119 6.066825 6.965433 34 H 7.023418 6.362516 8.230681 7.672601 8.517337 35 H 6.212371 4.762255 7.163732 5.942822 7.048787 36 H 7.669816 6.423034 8.738876 7.661713 8.736515 37 H 6.492507 5.654648 7.606949 6.901276 7.786400 38 H 6.948182 5.177819 7.789848 6.254160 7.489437 39 H 8.782797 6.971170 9.663800 8.044039 9.336569 40 H 11.150998 10.207378 12.381705 11.535198 12.558739 41 H 11.193711 9.449241 12.122574 10.524503 11.819407 42 H 9.270857 8.448420 10.383488 9.653807 10.558122 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812758 8.162299 10.524470 8.998431 10.153268 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279816 3.311407 0.000000 34 H 9.881640 2.593495 1.778245 0.000000 35 H 8.298133 3.058454 4.283794 4.731117 0.000000 36 H 10.024214 2.492586 4.743925 4.530577 1.775881 37 H 9.105297 2.474358 4.898116 4.856637 1.774419 38 H 8.656445 4.034875 2.572682 3.479116 3.481535 39 H 10.486976 4.306991 4.508514 4.617256 3.520161 40 H 13.918168 4.511761 6.141408 4.678065 6.461836 41 H 12.964764 5.797295 6.571440 6.157515 5.546189 42 H 11.838351 4.756455 3.632044 2.540601 6.742327 43 H 6.622804 5.156435 4.671915 5.293420 5.938705 44 H 11.138671 6.907501 4.774807 5.187902 7.120417 45 H 4.583630 6.828214 6.012141 7.076294 6.644640 46 H 4.597356 5.589824 4.283255 5.827556 3.960687 47 H 2.675805 8.947586 7.746678 9.088693 8.163808 48 H 2.675812 8.059966 6.517590 8.175669 6.188130 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980068 4.815710 0.000000 39 H 3.152535 4.691462 2.393576 0.000000 40 H 4.970559 6.179398 6.022930 4.948347 0.000000 41 H 4.520230 6.286861 4.733691 2.493945 4.298062 42 H 6.245992 7.042944 4.522069 5.254082 4.318881 43 H 6.830354 5.623635 6.644741 8.319406 9.355920 44 H 7.183432 8.308055 3.708371 4.557562 6.825318 45 H 7.949723 6.655171 7.500119 9.294513 11.201761 46 H 5.631555 5.100212 4.219261 5.944314 9.440565 47 H 9.706802 8.492905 8.836109 10.724637 13.291463 48 H 7.932131 7.348990 6.309565 8.009305 11.863967 41 42 43 44 45 41 H 0.000000 42 H 6.041931 0.000000 43 H 10.463812 7.606572 0.000000 44 H 5.539630 4.166563 9.360723 0.000000 45 H 11.637224 9.364640 2.295267 10.334940 0.000000 46 H 8.426112 7.827897 4.765971 7.323287 4.294920 47 H 13.175593 11.237025 4.714670 11.497271 2.454834 48 H 10.460072 10.014759 6.315969 8.904659 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9288898722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867730277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000665 -0.000003589 -0.000002284 2 9 0.000000383 -0.000002293 -0.000000373 3 9 -0.000000471 0.000002023 0.000000418 4 8 -0.000000384 0.000001732 0.000000584 5 7 0.000000167 -0.000000577 0.000003311 6 7 -0.000000073 -0.000000265 -0.000001617 7 7 0.000000089 0.000000607 0.000004847 8 7 -0.000000208 -0.000000704 0.000005523 9 7 -0.000000465 0.000001985 -0.000000487 10 6 -0.000000188 0.000000160 0.000000263 11 6 0.000000021 -0.000000362 -0.000001793 12 6 0.000000109 -0.000001087 0.000001438 13 6 -0.000000203 0.000000548 0.000000394 14 6 -0.000000290 0.000001200 -0.000003000 15 6 0.000000140 -0.000001212 -0.000001915 16 6 0.000000363 -0.000000446 -0.000000338 17 6 -0.000000310 0.000002362 0.000000708 18 6 0.000000394 -0.000001502 -0.000001626 19 6 -0.000000075 -0.000000152 -0.000000013 20 6 -0.000000421 0.000002897 0.000000585 21 6 0.000000709 -0.000002319 0.000003970 22 6 0.000000499 -0.000003288 -0.000002265 23 6 -0.000000180 0.000001539 0.000000595 24 6 0.000000068 -0.000000803 -0.000001585 25 6 0.000000354 0.000000645 0.000005273 26 6 0.000000195 -0.000001799 -0.000002092 27 6 -0.000000161 0.000000849 -0.000000672 28 6 0.000000152 -0.000001023 -0.000001797 29 6 -0.000000345 0.000001641 -0.000000642 30 6 -0.000000245 0.000000573 -0.000000837 31 6 0.000000040 0.000001339 -0.000000986 32 1 0.000000206 -0.000001464 -0.000002141 33 1 0.000000266 -0.000001519 0.000001584 34 1 0.000000512 -0.000002525 0.000001049 35 1 -0.000000444 0.000002152 -0.000002729 36 1 -0.000000373 0.000001724 -0.000003059 37 1 -0.000000194 0.000000676 -0.000004444 38 1 -0.000000169 0.000001767 0.000001864 39 1 -0.000000603 0.000003380 0.000000791 40 1 0.000000207 -0.000001148 -0.000000173 41 1 -0.000000716 0.000004219 0.000000936 42 1 0.000000472 -0.000002889 0.000003718 43 1 0.000000718 -0.000004401 -0.000002337 44 1 -0.000000170 0.000001728 0.000006570 45 1 0.000000481 -0.000003121 -0.000002585 46 1 -0.000000300 0.000001645 -0.000000492 47 1 0.000000271 -0.000001838 -0.000002151 48 1 -0.000000493 0.000002934 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000723 RMS 0.000000163 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 119 131 138 139 214 DE= 3.27D-11 DEPred=-4.36D-11 R=-7.51D-01 Trust test=-7.51D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00267 0.00308 0.00459 0.00595 0.00706 Eigenvalues --- 0.01010 0.01077 0.01198 0.01559 0.01735 Eigenvalues --- 0.01815 0.01893 0.02007 0.02104 0.02120 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02234 0.02251 0.02260 0.02270 0.02284 Eigenvalues --- 0.02299 0.02331 0.02357 0.02416 0.02485 Eigenvalues --- 0.02546 0.02752 0.03954 0.04085 0.04832 Eigenvalues --- 0.04973 0.05315 0.05557 0.05613 0.05671 Eigenvalues --- 0.05842 0.06460 0.06858 0.07026 0.07165 Eigenvalues --- 0.08317 0.08475 0.08587 0.09369 0.12367 Eigenvalues --- 0.14545 0.15383 0.15719 0.15884 0.15961 Eigenvalues --- 0.15995 0.16000 0.16010 0.16013 0.16018 Eigenvalues --- 0.16050 0.16099 0.16221 0.16582 0.17354 Eigenvalues --- 0.18952 0.19554 0.21918 0.22094 0.22503 Eigenvalues --- 0.22923 0.23166 0.23371 0.23964 0.24322 Eigenvalues --- 0.24673 0.24871 0.25033 0.25056 0.25298 Eigenvalues --- 0.25861 0.26375 0.26702 0.27571 0.28834 Eigenvalues --- 0.29271 0.29833 0.30529 0.31892 0.32417 Eigenvalues --- 0.32827 0.33860 0.34511 0.34555 0.34624 Eigenvalues --- 0.34677 0.34990 0.35073 0.35335 0.35475 Eigenvalues --- 0.35506 0.35553 0.35627 0.35655 0.35723 Eigenvalues --- 0.35801 0.36060 0.36102 0.36444 0.37767 Eigenvalues --- 0.39738 0.40908 0.42213 0.42624 0.43179 Eigenvalues --- 0.43874 0.44122 0.45946 0.46527 0.46740 Eigenvalues --- 0.46963 0.47321 0.47653 0.47786 0.48108 Eigenvalues --- 0.49124 0.50367 0.50796 0.52338 0.52554 Eigenvalues --- 0.53649 0.54946 0.56310 0.61053 0.63303 Eigenvalues --- 0.66505 0.73011 1.30614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.46441222D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35871 0.64129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 0.00000 -0.00000 0.00000 -0.00000 2.64437 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Maximum Force 0.000001 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=-7.283983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701350 2.596187 2 9 0 -3.549686 -0.999796 1.766536 3 9 0 -6.991867 -0.956849 -1.398962 4 8 0 -0.814832 0.236471 -1.265656 5 7 0 -2.119171 2.019124 0.700675 6 7 0 1.555768 -1.052697 0.249863 7 7 0 -1.848916 2.725758 -0.421596 8 7 0 -3.658747 3.572146 0.623503 9 7 0 8.633137 0.990356 -1.670465 10 6 0 -1.514146 -0.222375 -0.134592 11 6 0 -0.878719 -1.580864 0.288814 12 6 0 -1.367170 0.817511 1.004016 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818953 -2.561865 -0.886567 15 6 0 0.489496 -1.408415 0.897812 16 6 0 -3.943044 -0.806076 0.487347 17 6 0 -3.470915 -0.247502 -1.767019 18 6 0 2.659020 -0.984283 1.074835 19 6 0 -5.286140 -0.988384 0.208173 20 6 0 -4.810075 -0.419801 -2.100270 21 6 0 -3.203767 2.529756 1.300517 22 6 0 2.417581 -1.300406 2.383229 23 6 0 -5.695402 -0.787338 -1.100640 24 6 0 3.954068 -0.573989 0.498437 25 6 0 -2.799252 3.644583 -0.421978 26 6 0 5.152256 -0.726568 1.207347 27 6 0 3.990497 -0.017024 -0.785794 28 6 0 6.357683 -0.323859 0.655588 29 6 0 5.190528 0.387186 -1.349123 30 6 0 6.379740 0.236141 -0.627241 31 6 0 7.625936 0.652970 -1.204308 32 1 0 -1.530212 -1.997648 1.061669 33 1 0 -0.313017 1.081594 1.107504 34 1 0 -1.735186 0.429374 1.952606 35 1 0 -0.160322 -2.178878 -1.666828 36 1 0 -1.815106 -2.714648 -1.308506 37 1 0 -0.436403 -3.527084 -0.546702 38 1 0 -1.012705 1.183279 -1.366110 39 1 0 -2.758108 0.033305 -2.532455 40 1 0 -5.983043 -1.274833 0.985315 41 1 0 -5.163981 -0.273349 -3.113404 42 1 0 -3.613117 2.120640 2.212745 43 1 0 3.102497 -1.307237 3.218092 44 1 0 -2.866880 4.390552 -1.200594 45 1 0 5.152770 -1.174195 2.194895 46 1 0 3.064212 0.097109 -1.336117 47 1 0 7.280690 -0.446786 1.210495 48 1 0 5.210184 0.820084 -2.342809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599902 4.266376 6.292658 0.000000 5 N 5.073740 3.506609 6.083425 2.957298 0.000000 6 N 2.560114 5.326232 8.705738 3.094914 4.810872 7 N 5.960650 4.643306 6.400530 2.824592 1.353463 8 N 7.159237 4.713924 5.975939 4.773207 2.188179 9 N 9.348039 12.813853 15.748208 9.486639 11.058607 10 C 3.851069 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107308 6.372484 2.392313 3.829917 12 C 3.663067 2.940649 6.368663 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855134 14 C 3.920868 4.115327 6.398710 2.823899 5.019498 15 C 1.745048 4.151703 7.838997 3.014550 4.311848 16 C 5.234239 1.352251 3.588345 3.734384 3.369536 17 C 6.251304 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247137 9.962933 4.363002 5.656108 19 C 6.542568 2.333216 2.343797 4.864672 4.395151 20 C 7.400017 4.108183 2.353820 4.133914 4.586351 21 C 5.942869 3.576950 5.813201 4.189441 1.340487 22 C 1.715562 6.006576 10.146956 5.111247 5.867912 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622054 11.115763 5.148910 6.606767 25 C 7.097833 5.188738 6.301246 4.032982 2.089253 26 C 4.705642 8.724169 12.422785 6.530645 7.789043 27 C 4.968937 8.020884 11.039546 4.835878 6.609352 28 C 6.079628 9.992350 13.521551 7.446483 8.794809 29 C 6.287199 9.382024 12.256413 6.007831 7.765088 30 C 6.759446 10.288401 13.446883 7.222842 8.784866 31 C 8.190483 11.681270 14.707467 8.451260 10.023096 32 H 2.775281 2.360258 6.080102 3.304466 4.075738 33 H 3.334540 3.904169 7.419209 2.568646 2.075251 34 H 3.346044 2.317231 6.386495 3.352831 2.059631 35 H 4.387959 4.966488 6.945150 2.534409 5.202440 36 H 4.787583 3.924967 5.467806 3.116326 5.151491 37 H 3.827539 4.629339 7.092711 3.850252 5.928581 38 H 5.212931 4.584273 6.350717 0.972466 2.488877 39 H 6.458441 4.491683 4.493320 2.328600 3.847707 40 H 6.948981 2.570443 2.608375 5.836207 5.085339 41 H 8.352835 5.191097 2.597624 4.752809 5.391985 42 H 5.822938 3.152816 5.825059 4.845592 2.128035 43 H 2.452447 6.815649 11.105681 6.150812 6.683403 44 H 8.043889 6.190795 6.756446 4.633738 3.130106 45 H 4.439306 8.714737 12.667093 7.041141 8.081529 46 H 4.898185 7.387374 10.111355 3.882186 5.891530 47 H 6.780267 10.858731 14.518103 8.493270 9.731291 48 H 7.108246 9.845507 12.366826 6.148308 8.026204 6 7 8 9 10 6 N 0.000000 7 N 5.130249 0.000000 8 N 6.979967 2.254793 0.000000 9 N 7.612547 10.697884 12.767863 0.000000 10 C 3.203375 2.980928 4.424072 10.334262 0.000000 11 C 2.491426 4.471349 5.864647 10.046161 1.558375 12 C 3.551054 2.430197 3.603350 10.353205 1.548997 13 C 4.652163 3.361871 4.203293 11.780227 1.536037 14 C 3.034528 5.407031 6.926098 10.127920 2.553815 15 C 1.297424 4.929544 6.487616 8.869556 2.546985 16 C 5.509460 4.205401 4.389554 12.885792 2.574307 17 C 5.475737 3.644354 4.509943 12.167567 2.548410 18 C 1.379284 6.027039 7.802495 6.864834 4.411183 19 C 6.842337 5.099605 4.859973 14.184180 3.864220 20 C 6.815251 4.634755 4.967910 13.523802 3.842657 21 C 6.049051 2.199935 1.323606 12.300763 3.533919 22 C 2.314160 6.502311 7.984997 7.766155 4.791666 23 C 7.380632 5.253418 5.111334 14.449633 4.328432 24 C 2.458210 6.738651 8.669546 5.389341 5.515952 25 C 6.440652 1.321884 1.355362 11.802676 4.085028 26 C 3.736022 7.974235 9.821079 4.831787 6.818793 27 C 2.841322 6.461753 8.566166 4.832345 5.546831 28 C 4.873829 8.820928 10.747500 3.509326 7.912040 29 C 4.223920 7.475493 9.609625 3.509790 6.841002 30 C 5.069627 8.599492 10.651972 2.595179 7.922524 31 C 6.470769 9.730463 11.798582 1.159993 9.244005 32 H 3.327948 4.961070 5.978733 10.940127 2.140769 33 H 2.963630 2.720370 4.198930 9.367982 2.164683 34 H 3.990770 3.305019 3.917093 10.997430 2.197734 35 H 2.808373 5.334549 7.110476 9.347137 2.829928 36 H 4.068585 5.512329 6.830480 11.091611 2.771295 37 H 3.275035 6.411621 7.883650 10.194443 3.500352 38 H 3.769351 1.992636 4.082497 9.652570 1.934927 39 H 5.246925 3.540008 4.826449 11.463832 2.713404 40 H 7.577856 5.922426 5.387621 15.027207 4.725769 41 H 7.554732 5.218250 5.569383 13.929805 4.711392 42 H 6.374977 3.227743 2.152822 12.896805 3.924969 43 H 3.356717 7.350434 8.732393 7.730776 5.807823 44 H 7.161885 2.101101 2.150388 12.001354 4.923956 45 H 4.091007 8.430853 10.131133 5.633759 7.126026 46 H 2.472405 5.646678 7.817555 5.650009 4.744164 47 H 5.836495 9.801963 11.669090 3.492051 8.899931 48 H 4.856338 7.559997 9.748374 3.492512 7.153990 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838017 4.492071 17 C 3.567041 3.638493 1.394848 3.628275 4.912627 18 C 3.672783 4.411540 5.890142 4.293269 2.217670 19 C 4.447796 4.387818 2.448942 4.861076 5.831809 20 C 4.744613 4.798034 2.438513 4.689411 6.168575 21 C 4.829761 2.528396 3.456393 6.032851 5.414015 22 C 3.915461 4.551060 6.181980 4.770535 2.436318 23 C 5.075499 5.073333 2.792495 5.193700 6.529357 24 C 4.941009 5.523355 7.021048 5.352721 3.585949 25 C 5.612394 3.475148 4.082741 6.531265 6.171750 26 C 6.160048 6.702868 8.326525 6.588485 4.722505 27 C 5.225863 5.710032 7.008851 5.442167 4.126440 28 C 7.353918 7.816488 9.424263 7.674048 5.972483 29 C 6.587247 6.980390 8.277327 6.710046 5.511134 30 C 7.538295 7.938111 9.403698 7.727695 6.302803 31 C 8.919002 9.261734 10.705428 9.041697 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184147 2.624528 34 H 2.746416 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191448 3.541564 1.090542 2.755586 36 H 2.171109 4.245533 2.704408 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780688 3.754841 39 H 3.754624 3.880246 2.130405 3.633755 4.938848 40 H 5.160707 5.067991 3.424296 5.641651 6.474509 41 H 5.625669 5.706040 3.422494 5.392159 7.024246 42 H 4.987943 2.864166 3.752781 6.272076 5.569085 43 H 4.950316 5.421680 7.181546 5.813784 3.495956 44 H 6.467529 4.458257 4.880720 7.254566 7.021153 45 H 6.338564 6.920600 8.607333 6.861670 4.845968 46 H 4.582870 5.062839 6.147752 4.727706 3.726419 47 H 8.289246 8.742229 10.415548 8.629916 6.866063 48 H 7.054413 7.379894 8.513116 7.064610 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796697 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512200 4.146602 6.838982 4.231643 4.779694 22 C 6.655545 7.280629 1.367524 8.010964 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900529 7.769766 1.475712 9.254049 9.142607 25 C 4.684388 4.172360 7.311606 5.295856 4.835214 26 C 9.124100 9.134300 2.510020 10.489376 10.501547 27 C 8.073696 7.529183 2.484021 9.380166 8.907309 28 C 10.313380 10.123053 3.780481 11.671349 11.503164 29 C 9.392477 8.694715 3.763646 10.680727 10.061189 30 C 10.434960 9.928163 4.269690 11.759683 11.305399 31 C 11.782691 11.147538 5.704853 13.092397 12.514311 32 H 2.751626 3.851079 4.310075 3.981716 4.821303 33 H 4.138235 4.472326 3.619657 5.461278 5.724294 34 H 2.923689 4.160112 4.698719 4.202661 5.157698 35 H 4.564432 3.834094 4.110045 5.586315 4.990233 36 H 3.375775 3.006452 5.356517 4.162738 3.855264 37 H 4.557375 4.631748 4.321674 5.525828 5.585498 38 H 3.997464 2.872396 4.913054 5.045467 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413431 4.633231 7.090492 4.059968 5.146712 43 H 7.572831 8.317699 2.212357 8.917988 9.575036 44 H 5.568861 4.711395 8.037537 6.063860 5.265446 45 H 9.262022 9.535380 2.740327 10.627908 10.875470 46 H 7.296738 6.558378 2.673252 8.561046 7.928148 47 H 11.252743 11.158061 4.654798 12.618367 12.535889 48 H 9.717806 8.765430 4.630817 10.952209 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793424 8.844268 0.000000 24 C 7.842906 2.537896 9.783396 0.000000 25 C 2.091282 7.716052 5.337620 8.015662 0.000000 26 C 8.968581 3.031573 11.090634 1.400532 9.218901 27 C 7.911778 3.763488 9.721582 1.400280 7.722721 28 C 9.999019 4.411665 12.189175 2.421699 10.037885 29 C 9.059547 4.946479 10.951927 2.422017 8.677950 30 C 10.040943 5.207937 12.127682 2.794163 9.793544 31 C 11.272930 6.619144 13.399376 4.229348 10.874113 32 H 4.832724 4.221107 4.846569 5.693977 5.970464 33 H 3.238961 3.841558 6.110555 4.617351 3.884533 34 H 2.644533 4.519187 5.146456 5.957261 4.136237 35 H 6.343417 4.880601 5.735334 4.918562 6.513548 36 H 6.019897 5.791773 4.337560 6.413332 6.495714 37 H 6.910560 4.657019 5.955679 5.393452 7.551915 38 H 3.704681 5.656245 5.087382 5.588681 3.184518 39 H 4.595928 7.261577 3.369160 7.389751 4.182958 40 H 4.722142 8.516179 2.161388 9.973686 6.026413 41 H 5.584133 9.420611 2.144251 9.811962 5.309041 42 H 1.080325 6.935556 4.875527 8.213535 3.150641 43 H 7.626833 1.079885 9.814518 2.942678 8.520638 44 H 3.135540 8.553147 5.900938 8.605737 1.080410 45 H 9.184274 2.744568 11.344295 2.162199 9.659364 46 H 7.221992 4.025508 8.807299 2.146580 6.913786 47 H 10.899163 5.074820 13.184699 3.404353 11.000432 48 H 9.326917 5.884773 11.093178 3.404988 8.707380 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149327 8.073745 7.527795 8.391041 33 H 5.757484 4.828227 6.832113 6.066813 6.965423 34 H 7.023423 6.362512 8.230683 7.672595 8.517334 35 H 6.212373 4.762262 7.163736 5.942829 7.048792 36 H 7.669818 6.423039 8.738879 7.661718 8.736519 37 H 6.492511 5.654656 7.606955 6.901286 7.786409 38 H 6.948161 5.177792 7.789823 6.254131 7.489409 39 H 8.782789 6.971157 9.663790 8.044024 9.336555 40 H 11.150999 10.207371 12.381704 11.535190 12.558733 41 H 11.193706 9.449230 12.122566 10.524488 11.819394 42 H 9.270877 8.448419 10.383504 9.653803 10.558127 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812728 8.162255 10.524431 8.998379 10.153219 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279805 3.311404 0.000000 34 H 9.881635 2.593496 1.778245 0.000000 35 H 8.298139 3.058454 4.283797 4.731119 0.000000 36 H 10.024220 2.492585 4.743926 4.530576 1.775881 37 H 9.105307 2.474359 4.898116 4.856639 1.774419 38 H 8.656415 4.034875 2.572678 3.479114 3.481535 39 H 10.486960 4.306997 4.508513 4.617252 3.520164 40 H 13.918161 4.511762 6.141407 4.678062 6.461830 41 H 12.964748 5.797302 6.571438 6.157509 5.546190 42 H 11.838353 4.756444 3.632056 2.540605 6.742309 43 H 6.622805 5.156435 4.671919 5.293435 5.938703 44 H 11.138614 6.907504 4.774802 5.187903 7.120410 45 H 4.583630 6.828216 6.012140 7.076304 6.644641 46 H 4.597356 5.589823 4.283243 5.827549 3.960695 47 H 2.675805 8.947588 7.746673 9.088697 8.163810 48 H 2.675812 8.059965 6.517576 8.175660 6.188139 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815711 0.000000 39 H 3.152547 4.691470 2.393581 0.000000 40 H 4.970552 6.179395 6.022938 4.948347 0.000000 41 H 4.520240 6.286870 4.733698 2.493945 4.298062 42 H 6.245963 7.042928 4.522056 5.254039 4.318839 43 H 6.830352 5.623630 6.644732 8.319407 9.355927 44 H 7.183436 8.308053 3.708364 4.557553 6.825339 45 H 7.949724 6.655171 7.500102 9.294509 11.201765 46 H 5.631561 5.100221 4.219231 5.944300 9.440556 47 H 9.706805 8.492909 8.836085 10.724627 13.291463 48 H 7.932138 7.349001 6.309533 8.009287 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041872 0.000000 43 H 10.463815 7.606611 0.000000 44 H 5.539629 4.166563 9.360718 0.000000 45 H 11.637221 9.364669 2.295267 10.334919 0.000000 46 H 8.426099 7.827887 4.765971 7.323242 4.294920 47 H 13.175584 11.237046 4.714671 11.497233 2.454834 48 H 10.460054 10.014747 6.315969 8.904598 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296368493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875199576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2100. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3551 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000534 -0.000003445 -0.000002298 2 9 0.000000404 -0.000002276 -0.000000342 3 9 -0.000000330 0.000002000 0.000000462 4 8 -0.000000269 0.000001656 0.000000650 5 7 0.000000147 -0.000000854 0.000003296 6 7 0.000000020 -0.000000404 -0.000001580 7 7 -0.000000046 0.000000570 0.000003969 8 7 0.000000327 -0.000000851 0.000005753 9 7 -0.000000395 0.000001889 -0.000000530 10 6 -0.000000014 0.000000172 0.000000166 11 6 0.000000017 -0.000000381 -0.000001783 12 6 0.000000316 -0.000001433 0.000001468 13 6 -0.000000062 0.000000708 0.000000265 14 6 -0.000000263 0.000001170 -0.000003067 15 6 0.000000189 -0.000001268 -0.000001876 16 6 0.000000093 -0.000000533 -0.000000021 17 6 -0.000000449 0.000002412 0.000000522 18 6 0.000000293 -0.000001534 -0.000001810 19 6 -0.000000040 -0.000000172 -0.000000024 20 6 -0.000000482 0.000002864 0.000000687 21 6 0.000000256 -0.000001559 0.000004223 22 6 0.000000518 -0.000003213 -0.000002172 23 6 -0.000000246 0.000001562 0.000000403 24 6 0.000000113 -0.000000806 -0.000001532 25 6 0.000000089 0.000000583 0.000005574 26 6 0.000000209 -0.000001759 -0.000002049 27 6 -0.000000172 0.000000884 -0.000000774 28 6 0.000000116 -0.000001103 -0.000001726 29 6 -0.000000342 0.000001599 -0.000000579 30 6 -0.000000173 0.000000609 -0.000001031 31 6 -0.000000100 0.000001406 -0.000000857 32 1 0.000000188 -0.000001409 -0.000002142 33 1 0.000000310 -0.000001470 0.000001616 34 1 0.000000448 -0.000002552 0.000001095 35 1 -0.000000440 0.000002163 -0.000002714 36 1 -0.000000366 0.000001735 -0.000003046 37 1 -0.000000208 0.000000698 -0.000004437 38 1 -0.000000286 0.000001817 0.000001906 39 1 -0.000000573 0.000003385 0.000000798 40 1 0.000000214 -0.000001166 -0.000000183 41 1 -0.000000702 0.000004209 0.000000953 42 1 0.000000604 -0.000002829 0.000003727 43 1 0.000000715 -0.000004351 -0.000002310 44 1 -0.000000154 0.000001632 0.000006563 45 1 0.000000488 -0.000003071 -0.000002607 46 1 -0.000000295 0.000001645 -0.000000466 47 1 0.000000296 -0.000001837 -0.000002137 48 1 -0.000000499 0.000002910 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001807 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 0.000000027 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 138 139 215 DE= -4.87D-11 DEPred=-7.28D-11 R= 6.68D-01 Trust test= 6.68D-01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00307 0.00427 0.00466 0.00622 0.00701 Eigenvalues --- 0.01007 0.01081 0.01199 0.01562 0.01752 Eigenvalues --- 0.01836 0.01908 0.02006 0.02105 0.02120 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02236 0.02250 0.02261 0.02273 0.02284 Eigenvalues --- 0.02300 0.02334 0.02355 0.02416 0.02494 Eigenvalues --- 0.02551 0.02754 0.03967 0.04086 0.04824 Eigenvalues --- 0.04983 0.05314 0.05557 0.05613 0.05671 Eigenvalues --- 0.05846 0.06454 0.06889 0.07072 0.07181 Eigenvalues --- 0.08333 0.08498 0.08595 0.09369 0.12442 Eigenvalues --- 0.14548 0.15389 0.15713 0.15879 0.15962 Eigenvalues --- 0.15995 0.16000 0.16010 0.16013 0.16017 Eigenvalues --- 0.16050 0.16099 0.16225 0.16587 0.17348 Eigenvalues --- 0.18921 0.19546 0.21917 0.22095 0.22517 Eigenvalues --- 0.22922 0.23196 0.23374 0.23987 0.24344 Eigenvalues --- 0.24672 0.24871 0.25033 0.25081 0.25321 Eigenvalues --- 0.25865 0.26414 0.26700 0.27570 0.28821 Eigenvalues --- 0.29267 0.29826 0.30541 0.31890 0.32442 Eigenvalues --- 0.32831 0.33863 0.34511 0.34555 0.34623 Eigenvalues --- 0.34679 0.34989 0.35071 0.35351 0.35483 Eigenvalues --- 0.35513 0.35558 0.35636 0.35657 0.35723 Eigenvalues --- 0.35801 0.36060 0.36104 0.36443 0.37912 Eigenvalues --- 0.39708 0.40913 0.42215 0.42624 0.43181 Eigenvalues --- 0.43866 0.44121 0.45957 0.46626 0.46769 Eigenvalues --- 0.46982 0.47338 0.47654 0.47787 0.48123 Eigenvalues --- 0.49133 0.50370 0.50942 0.52366 0.52600 Eigenvalues --- 0.53676 0.54950 0.56310 0.61065 0.63356 Eigenvalues --- 0.66687 0.73695 1.30713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.10789519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06577731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 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-0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.537566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701340 2.596186 2 9 0 -3.549686 -0.999796 1.766534 3 9 0 -6.991866 -0.956861 -1.398966 4 8 0 -0.814834 0.236476 -1.265656 5 7 0 -2.119177 2.019125 0.700677 6 7 0 1.555769 -1.052693 0.249862 7 7 0 -1.848930 2.725758 -0.421597 8 7 0 -3.658750 3.572150 0.623517 9 7 0 8.633145 0.990337 -1.670466 10 6 0 -1.514148 -0.222372 -0.134593 11 6 0 -0.878718 -1.580861 0.288811 12 6 0 -1.367173 0.817513 1.004015 13 6 0 -2.998763 -0.433023 -0.467693 14 6 0 -0.818950 -2.561860 -0.886571 15 6 0 0.489497 -1.408410 0.897810 16 6 0 -3.943044 -0.806076 0.487345 17 6 0 -3.470916 -0.247503 -1.767021 18 6 0 2.659020 -0.984278 1.074835 19 6 0 -5.286140 -0.988389 0.208171 20 6 0 -4.810075 -0.419806 -2.100273 21 6 0 -3.203767 2.529760 1.300529 22 6 0 2.417580 -1.300397 2.383230 23 6 0 -5.695401 -0.787346 -1.100643 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799264 3.644585 -0.421971 26 6 0 5.152256 -0.726567 1.207349 27 6 0 3.990502 -0.017026 -0.785795 28 6 0 6.357685 -0.323863 0.655590 29 6 0 5.190534 0.387179 -1.349125 30 6 0 6.379745 0.236133 -0.627241 31 6 0 7.625943 0.652956 -1.204309 32 1 0 -1.530211 -1.997646 1.061665 33 1 0 -0.313020 1.081599 1.107503 34 1 0 -1.735187 0.429374 1.952606 35 1 0 -0.160320 -2.178870 -1.666832 36 1 0 -1.815102 -2.714644 -1.308510 37 1 0 -0.436398 -3.527078 -0.546708 38 1 0 -1.012711 1.183284 -1.366111 39 1 0 -2.758109 0.033305 -2.532457 40 1 0 -5.983042 -1.274840 0.985313 41 1 0 -5.163981 -0.273356 -3.113407 42 1 0 -3.613109 2.120645 2.212760 43 1 0 3.102494 -1.307226 3.218094 44 1 0 -2.866897 4.390553 -1.200587 45 1 0 5.152769 -1.174191 2.194898 46 1 0 3.064217 0.097107 -1.336120 47 1 0 7.280691 -0.446791 1.210498 48 1 0 5.210192 0.820073 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599900 4.266376 6.292658 0.000000 5 N 5.073735 3.506606 6.083427 2.957299 0.000000 6 N 2.560114 5.326234 8.705738 3.094917 4.810876 7 N 5.960648 4.643300 6.400525 2.824591 1.353463 8 N 7.159230 4.713923 5.975955 4.773212 2.188179 9 N 9.348039 12.813858 15.748214 9.486647 11.058624 10 C 3.851067 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107310 6.372483 2.392313 3.829917 12 C 3.663062 2.940648 6.368665 2.407092 1.449619 13 C 5.014796 2.369920 4.133587 2.419612 2.855134 14 C 3.920870 4.115329 6.398708 2.823899 5.019499 15 C 1.745048 4.151704 7.838996 3.014550 4.311848 16 C 5.234236 1.352251 3.588345 3.734385 3.369534 17 C 6.251301 3.613608 3.610504 2.745974 3.613078 18 C 2.534346 6.247137 9.962933 4.363004 5.656111 19 C 6.542565 2.333216 2.343797 4.864672 4.395151 20 C 7.400014 4.108183 2.353820 4.133914 4.586354 21 C 5.942860 3.576952 5.813217 4.189446 1.340487 22 C 1.715562 6.006575 10.146954 5.111247 5.867910 23 C 7.497677 3.587469 1.341101 4.989527 4.889827 24 C 3.981617 7.622056 11.115765 5.148914 6.606773 25 C 7.097829 5.188734 6.301249 4.032985 2.089253 26 C 4.705642 8.724170 12.422786 6.530649 7.789049 27 C 4.968937 8.020888 11.039550 4.835884 6.609364 28 C 6.079628 9.992351 13.521553 7.446489 8.794818 29 C 6.287199 9.382029 12.256418 6.007838 7.765102 30 C 6.759446 10.288405 13.446887 7.222848 8.784879 31 C 8.190484 11.681275 14.707472 8.451268 10.023111 32 H 2.775281 2.360260 6.080099 3.304466 4.075738 33 H 3.334536 3.904169 7.419210 2.568645 2.075251 34 H 3.346038 2.317230 6.386497 3.352831 2.059631 35 H 4.387961 4.966490 6.945148 2.534409 5.202440 36 H 4.787584 3.924970 5.467803 3.116326 5.151492 37 H 3.827542 4.629342 7.092708 3.850252 5.928582 38 H 5.212930 4.584272 6.350715 0.972466 2.488878 39 H 6.458439 4.491683 4.493320 2.328601 3.847710 40 H 6.948978 2.570443 2.608375 5.836207 5.085339 41 H 8.352832 5.191097 2.597624 4.752809 5.391988 42 H 5.822927 3.152823 5.825084 4.845598 2.128035 43 H 2.452447 6.815647 11.105678 6.150812 6.683401 44 H 8.043886 6.190789 6.756446 4.633741 3.130106 45 H 4.439305 8.714736 12.667092 7.041143 8.081532 46 H 4.898186 7.387379 10.111360 3.882193 5.891542 47 H 6.780267 10.858732 14.518104 8.493275 9.731299 48 H 7.108247 9.845513 12.366833 6.148316 8.026220 6 7 8 9 10 6 N 0.000000 7 N 5.130255 0.000000 8 N 6.979971 2.254793 0.000000 9 N 7.612547 10.697909 12.767881 0.000000 10 C 3.203377 2.980926 4.424076 10.334269 0.000000 11 C 2.491427 4.471348 5.864650 10.046161 1.558375 12 C 3.551057 2.430197 3.603350 10.353215 1.548997 13 C 4.652165 3.361865 4.203300 11.780233 1.536037 14 C 3.034527 5.407029 6.926103 10.127916 2.553815 15 C 1.297424 4.929545 6.487616 8.869557 2.546985 16 C 5.509461 4.205394 4.389560 12.885797 2.574307 17 C 5.475738 3.644350 4.509956 12.167574 2.548410 18 C 1.379284 6.027046 7.802496 6.864834 4.411184 19 C 6.842338 5.099598 4.859983 14.184185 3.864220 20 C 6.815252 4.634750 4.967927 13.523809 3.842657 21 C 6.049054 2.199935 1.323605 12.300777 3.533924 22 C 2.314160 6.502314 7.984992 7.766155 4.791665 23 C 7.380633 5.253412 5.111348 14.449639 4.328432 24 C 2.458210 6.738663 8.669551 5.389341 5.515955 25 C 6.440659 1.321884 1.355362 11.802701 4.085029 26 C 3.736022 7.974247 9.821082 4.831787 6.818795 27 C 2.841322 6.461770 8.566177 4.832345 5.546836 28 C 4.873829 8.820944 10.747507 3.509327 7.912044 29 C 4.223920 7.475514 9.609640 3.509791 6.841008 30 C 5.069627 8.599512 10.651985 2.595179 7.922529 31 C 6.470770 9.730486 11.798599 1.159993 9.244011 32 H 3.327947 4.961068 5.978736 10.940127 2.140769 33 H 2.963633 2.720373 4.198928 9.367994 2.164683 34 H 3.990771 3.305019 3.917092 10.997438 2.197734 35 H 2.808372 5.334547 7.110481 9.347133 2.829928 36 H 4.068584 5.512326 6.830487 11.091607 2.771295 37 H 3.275032 6.411619 7.883655 10.194434 3.500352 38 H 3.769357 1.992636 4.082502 9.652585 1.934927 39 H 5.246926 3.540005 4.826463 11.463839 2.713404 40 H 7.577857 5.922420 5.387629 15.027212 4.725769 41 H 7.554732 5.218246 5.569402 13.929813 4.711392 42 H 6.374978 3.227743 2.152822 12.896813 3.924976 43 H 3.356717 7.350436 8.732386 7.730777 5.807822 44 H 7.161892 2.101101 2.150388 12.001384 4.923957 45 H 4.091007 8.430862 10.131133 5.633759 7.126027 46 H 2.472406 5.646696 7.817569 5.650009 4.744171 47 H 5.836495 9.801979 11.669096 3.492051 8.899934 48 H 4.856338 7.560020 9.748393 3.492512 7.153997 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910885 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838018 4.492071 17 C 3.567040 3.638494 1.394848 3.628273 4.912626 18 C 3.672784 4.411541 5.890143 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861076 5.831809 20 C 4.744611 4.798035 2.438513 4.689408 6.168574 21 C 4.829765 2.528396 3.456403 6.032856 5.414015 22 C 3.915461 4.551058 6.181979 4.770536 2.436318 23 C 5.075498 5.073334 2.792495 5.193699 6.529356 24 C 4.941010 5.523360 7.021051 5.352719 3.585949 25 C 5.612396 3.475148 4.082741 6.531267 6.171752 26 C 6.160048 6.702871 8.326527 6.588483 4.722505 27 C 5.225864 5.710039 7.008856 5.442164 4.126440 28 C 7.353918 7.816493 9.424266 7.674046 5.972483 29 C 6.587247 6.980399 8.277332 6.710043 5.511135 30 C 7.538296 7.938119 9.403703 7.727691 6.302803 31 C 8.919002 9.261744 10.705434 9.041693 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184147 2.624528 34 H 2.746416 1.088995 2.863250 4.224677 3.072339 35 H 2.167545 4.191447 3.541564 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713670 3.780688 3.754843 39 H 3.754623 3.880247 2.130405 3.633753 4.938848 40 H 5.160706 5.067992 3.424296 5.641651 6.474508 41 H 5.625667 5.706042 3.422494 5.392156 7.024245 42 H 4.987948 2.864166 3.752795 6.272084 5.569084 43 H 4.950316 5.421677 7.181545 5.813785 3.495956 44 H 6.467530 4.458257 4.880718 7.254567 7.021155 45 H 6.338563 6.920601 8.607333 6.861669 4.845968 46 H 4.582871 5.062848 6.147758 4.727703 3.726420 47 H 8.289245 8.742234 10.415550 8.629913 6.866062 48 H 7.054414 7.379904 8.513123 7.064606 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512208 4.146616 6.838982 4.231654 4.779709 22 C 6.655544 7.280629 1.367524 8.010963 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900531 7.769769 1.475712 9.254051 9.142609 25 C 4.684386 4.172364 7.311611 5.295855 4.835218 26 C 9.124101 9.134303 2.510020 10.489376 10.501549 27 C 8.073700 7.529188 2.484021 9.380170 8.907314 28 C 10.313382 10.123057 3.780481 11.671351 11.503167 29 C 9.392482 8.694721 3.763646 10.680732 10.061194 30 C 10.434964 9.928168 4.269690 11.759687 11.305404 31 C 11.782696 11.147545 5.704853 13.092402 12.514317 32 H 2.751626 3.851078 4.310075 3.981715 4.821301 33 H 4.138235 4.472327 3.619660 5.461279 5.724295 34 H 2.923689 4.160113 4.698719 4.202662 5.157700 35 H 4.564432 3.834092 4.110045 5.586315 4.990231 36 H 3.375776 3.006450 5.356517 4.162737 3.855261 37 H 4.557376 4.631747 4.321672 5.525828 5.585495 38 H 3.997462 2.872395 4.913059 5.045465 4.186749 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413446 4.633249 7.090489 4.059988 5.146734 43 H 7.572829 8.317698 2.212357 8.917986 9.575035 44 H 5.568857 4.711396 8.037544 6.063856 5.265447 45 H 9.262022 9.535381 2.740327 10.627907 10.875470 46 H 7.296744 6.558384 2.673253 8.561051 7.928153 47 H 11.252745 11.158064 4.654797 12.618369 12.535891 48 H 9.717813 8.765438 4.630817 10.952216 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887807 0.000000 23 C 4.793439 8.844267 0.000000 24 C 7.842909 2.537896 9.783397 0.000000 25 C 2.091282 7.716052 5.337623 8.015673 0.000000 26 C 8.968582 3.031572 11.090635 1.400532 9.218911 27 C 7.911787 3.763488 9.721586 1.400280 7.722738 28 C 9.999024 4.411665 12.189178 2.421699 10.037899 29 C 9.059558 4.946479 10.951932 2.422017 8.677970 30 C 10.040952 5.207937 12.127686 2.794163 9.793563 31 C 11.272942 6.619144 13.399381 4.229348 10.874136 32 H 4.832727 4.221107 4.846567 5.693976 5.970464 33 H 3.238958 3.841557 6.110555 4.617356 3.884533 34 H 2.644532 4.519184 5.146458 5.957263 4.136236 35 H 6.343422 4.880603 5.735332 4.918561 6.513550 36 H 6.019905 5.791773 4.337558 6.413331 6.495716 37 H 6.910565 4.657020 5.955677 5.393448 7.551916 38 H 3.704685 5.656247 5.087380 5.588690 3.184521 39 H 4.595941 7.261577 3.369160 7.389754 4.182964 40 H 4.722151 8.516178 2.161388 9.973687 6.026411 41 H 5.584150 9.420610 2.144251 9.811964 5.309047 42 H 1.080325 6.935546 4.875550 8.213534 3.150641 43 H 7.626824 1.079885 9.814516 2.942678 8.520636 44 H 3.135540 8.553149 5.900937 8.605750 1.080410 45 H 9.184271 2.744568 11.344295 2.162199 9.659370 46 H 7.222004 4.025509 8.807304 2.146580 6.913803 47 H 10.899166 5.074820 13.184700 3.404353 11.000445 48 H 9.326932 5.884773 11.093185 3.404988 8.707404 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527795 8.391041 33 H 5.757489 4.828235 6.832119 6.066823 6.965432 34 H 7.023424 6.362517 8.230687 7.672602 8.517340 35 H 6.212372 4.762259 7.163734 5.942826 7.048789 36 H 7.669816 6.423037 8.738877 7.661716 8.736517 37 H 6.492506 5.654650 7.606949 6.901278 7.786401 38 H 6.948169 5.177803 7.789833 6.254144 7.489421 39 H 8.782792 6.971163 9.663794 8.044031 9.336561 40 H 11.150999 10.207375 12.381705 11.535194 12.558737 41 H 11.193707 9.449234 12.122569 10.524494 11.819400 42 H 9.270874 8.448424 10.383503 9.653810 10.558131 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812741 8.162275 10.524449 8.998403 10.153242 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279815 3.311405 0.000000 34 H 9.881643 2.593496 1.778245 0.000000 35 H 8.298135 3.058454 4.283796 4.731118 0.000000 36 H 10.024216 2.492585 4.743926 4.530576 1.775881 37 H 9.105299 2.474359 4.898116 4.856639 1.774419 38 H 8.656429 4.034875 2.572679 3.479114 3.481534 39 H 10.486967 4.306995 4.508513 4.617253 3.520161 40 H 13.918165 4.511761 6.141407 4.678063 6.461830 41 H 12.964755 5.797300 6.571439 6.157511 5.546187 42 H 11.838360 4.756449 3.632052 2.540604 6.742316 43 H 6.622805 5.156435 4.671917 5.293430 5.938705 44 H 11.138642 6.907504 4.774804 5.187902 7.120412 45 H 4.583631 6.828214 6.012143 7.076303 6.644641 46 H 4.597356 5.589824 4.283252 5.827555 3.960692 47 H 2.675805 8.947586 7.746679 9.088700 8.163809 48 H 2.675812 8.059965 6.517587 8.175669 6.188135 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152544 4.691468 2.393581 0.000000 40 H 4.970552 6.179395 6.022936 4.948347 0.000000 41 H 4.520236 6.286867 4.733697 2.493945 4.298062 42 H 6.245975 7.042935 4.522061 5.254055 4.318857 43 H 6.830353 5.623632 6.644734 8.319407 9.355925 44 H 7.183436 8.308055 3.708367 4.557557 6.825335 45 H 7.949723 6.655168 7.500108 9.294510 11.201764 46 H 5.631559 5.100215 4.219244 5.944306 9.440561 47 H 9.706803 8.492904 8.836095 10.724632 13.291464 48 H 7.932135 7.348993 6.309548 8.009295 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041895 0.000000 43 H 10.463814 7.606598 0.000000 44 H 5.539633 4.166563 9.360719 0.000000 45 H 11.637222 9.364661 2.295267 10.334928 0.000000 46 H 8.426104 7.827895 4.765971 7.323262 4.294920 47 H 13.175587 11.237043 4.714671 11.497251 2.454834 48 H 10.460061 10.014758 6.315969 8.904627 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291859604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870690924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3593 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2865 1257. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 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 0.000000558 -0.000003517 -0.000002286 2 9 0.000000397 -0.000002276 -0.000000349 3 9 -0.000000309 0.000002051 0.000000485 4 8 -0.000000302 0.000001647 0.000000643 5 7 0.000000231 -0.000000955 0.000003387 6 7 0.000000031 -0.000000445 -0.000001597 7 7 0.000000123 0.000000845 0.000004154 8 7 0.000000233 -0.000000989 0.000005619 9 7 -0.000000425 0.000001980 -0.000000529 10 6 -0.000000007 0.000000181 0.000000139 11 6 0.000000032 -0.000000380 -0.000001773 12 6 0.000000328 -0.000001412 0.000001528 13 6 -0.000000042 0.000000668 0.000000271 14 6 -0.000000266 0.000001167 -0.000003056 15 6 0.000000166 -0.000001176 -0.000001875 16 6 0.000000057 -0.000000595 -0.000000052 17 6 -0.000000448 0.000002367 0.000000522 18 6 0.000000256 -0.000001463 -0.000001821 19 6 0.000000006 -0.000000141 0.000000012 20 6 -0.000000485 0.000002874 0.000000698 21 6 0.000000166 -0.000001555 0.000004161 22 6 0.000000535 -0.000003276 -0.000002182 23 6 -0.000000299 0.000001572 0.000000375 24 6 0.000000123 -0.000000823 -0.000001555 25 6 0.000000060 0.000000629 0.000005507 26 6 0.000000180 -0.000001806 -0.000002070 27 6 -0.000000168 0.000000867 -0.000000738 28 6 0.000000149 -0.000001109 -0.000001684 29 6 -0.000000390 0.000001630 -0.000000614 30 6 -0.000000220 0.000000594 -0.000000992 31 6 -0.000000015 0.000001373 -0.000000872 32 1 0.000000184 -0.000001399 -0.000002156 33 1 0.000000299 -0.000001472 0.000001609 34 1 0.000000458 -0.000002552 0.000001090 35 1 -0.000000435 0.000002163 -0.000002714 36 1 -0.000000371 0.000001738 -0.000003046 37 1 -0.000000216 0.000000695 -0.000004429 38 1 -0.000000275 0.000001802 0.000001898 39 1 -0.000000558 0.000003380 0.000000799 40 1 0.000000204 -0.000001150 -0.000000186 41 1 -0.000000710 0.000004224 0.000000955 42 1 0.000000567 -0.000002905 0.000003695 43 1 0.000000720 -0.000004366 -0.000002311 44 1 -0.000000132 0.000001640 0.000006568 45 1 0.000000490 -0.000003087 -0.000002625 46 1 -0.000000293 0.000001648 -0.000000459 47 1 0.000000301 -0.000001825 -0.000002155 48 1 -0.000000489 0.000002938 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000085 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 138 139 216 DE= 3.00D-11 DEPred=-2.54D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00301 0.00323 0.00464 0.00596 0.00701 Eigenvalues --- 0.01008 0.01085 0.01199 0.01560 0.01739 Eigenvalues --- 0.01829 0.01903 0.02008 0.02105 0.02120 Eigenvalues --- 0.02152 0.02167 0.02201 0.02205 0.02214 Eigenvalues --- 0.02234 0.02251 0.02260 0.02273 0.02284 Eigenvalues --- 0.02300 0.02331 0.02355 0.02416 0.02488 Eigenvalues --- 0.02554 0.02753 0.03957 0.04095 0.04825 Eigenvalues --- 0.04970 0.05314 0.05557 0.05613 0.05669 Eigenvalues --- 0.05846 0.06435 0.06878 0.07059 0.07174 Eigenvalues --- 0.08318 0.08462 0.08581 0.09368 0.12390 Eigenvalues --- 0.14542 0.15384 0.15723 0.15875 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16013 0.16019 Eigenvalues --- 0.16049 0.16099 0.16221 0.16591 0.17360 Eigenvalues --- 0.18990 0.19542 0.21919 0.22095 0.22508 Eigenvalues --- 0.22921 0.23188 0.23372 0.23970 0.24356 Eigenvalues --- 0.24671 0.24871 0.25032 0.25069 0.25304 Eigenvalues --- 0.25863 0.26394 0.26701 0.27571 0.28812 Eigenvalues --- 0.29272 0.29811 0.30536 0.31895 0.32438 Eigenvalues --- 0.32840 0.33859 0.34511 0.34554 0.34623 Eigenvalues --- 0.34681 0.34986 0.35071 0.35343 0.35482 Eigenvalues --- 0.35508 0.35556 0.35634 0.35658 0.35724 Eigenvalues --- 0.35800 0.36062 0.36101 0.36446 0.37949 Eigenvalues --- 0.39780 0.40903 0.42211 0.42624 0.43179 Eigenvalues --- 0.43895 0.44119 0.45965 0.46698 0.46796 Eigenvalues --- 0.46972 0.47425 0.47654 0.47797 0.48203 Eigenvalues --- 0.49115 0.50366 0.51090 0.52403 0.52711 Eigenvalues --- 0.53811 0.54964 0.56311 0.61048 0.63353 Eigenvalues --- 0.66658 0.74615 1.30775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.34545233D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.01021551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55539 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08476 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 0.00001 0.00001 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 0.00002 0.00002 -2.84313 D6 -0.75740 0.00000 0.00000 0.00002 0.00002 -0.75738 D7 1.35579 -0.00000 0.00000 0.00002 0.00002 1.35581 D8 3.03744 -0.00000 0.00000 -0.00002 -0.00002 3.03742 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00004 -0.00004 -1.02799 D11 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-0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.314449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763185 -1.701374 2.596198 2 9 0 -3.549687 -0.999808 1.766539 3 9 0 -6.991869 -0.956796 -1.398957 4 8 0 -0.814820 0.236442 -1.265647 5 7 0 -2.119143 2.019118 0.700667 6 7 0 1.555762 -1.052721 0.249869 7 7 0 -1.848843 2.725762 -0.421588 8 7 0 -3.658729 3.572127 0.623433 9 7 0 8.633097 0.990442 -1.670467 10 6 0 -1.514140 -0.222393 -0.134583 11 6 0 -0.878725 -1.580885 0.288832 12 6 0 -1.367160 0.817498 1.004021 13 6 0 -2.998757 -0.433029 -0.467684 14 6 0 -0.818970 -2.561896 -0.886541 15 6 0 0.489494 -1.408441 0.897823 16 6 0 -3.943043 -0.806076 0.487351 17 6 0 -3.470908 -0.247494 -1.767011 18 6 0 2.659017 -0.984303 1.074837 19 6 0 -5.286142 -0.988366 0.208177 20 6 0 -4.810070 -0.419774 -2.100263 21 6 0 -3.203773 2.529736 1.300461 22 6 0 2.417585 -1.300426 2.383232 23 6 0 -5.695401 -0.787306 -1.100635 24 6 0 3.954059 -0.573995 0.498435 25 6 0 -2.799186 3.644579 -0.422008 26 6 0 5.152254 -0.726587 1.207330 27 6 0 3.990473 -0.016999 -0.785782 28 6 0 6.357674 -0.323856 0.655569 29 6 0 5.190496 0.387232 -1.349113 30 6 0 6.379715 0.236177 -0.627245 31 6 0 7.625903 0.653033 -1.204311 32 1 0 -1.530220 -1.997656 1.061692 33 1 0 -0.313005 1.081570 1.107517 34 1 0 -1.735188 0.429369 1.952611 35 1 0 -0.160338 -2.178921 -1.666806 36 1 0 -1.815125 -2.714673 -1.308476 37 1 0 -0.436429 -3.527115 -0.546669 38 1 0 -1.012672 1.183254 -1.366100 39 1 0 -2.758098 0.033310 -2.532445 40 1 0 -5.983049 -1.274809 0.985317 41 1 0 -5.163974 -0.273310 -3.113396 42 1 0 -3.613161 2.120609 2.212666 43 1 0 3.102504 -1.307251 3.218092 44 1 0 -2.866783 4.390554 -1.200621 45 1 0 5.152779 -1.174240 2.194866 46 1 0 3.064181 0.097143 -1.336094 47 1 0 7.280687 -0.446791 1.210464 48 1 0 5.210141 0.820155 -2.342788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447628 0.000000 3 F 8.755371 4.676626 0.000000 4 O 4.599900 4.266376 6.292656 0.000000 5 N 5.073748 3.506630 6.083415 2.957293 0.000000 6 N 2.560114 5.326227 8.705735 3.094897 4.810857 7 N 5.960642 4.643344 6.400562 2.824598 1.353464 8 N 7.159256 4.713935 5.975871 4.773179 2.188179 9 N 9.348038 12.813833 15.748174 9.486597 11.058531 10 C 3.851072 2.891728 5.669524 1.406728 2.467396 11 C 2.834489 3.107299 6.372491 2.392314 3.829917 12 C 3.663074 2.940656 6.368656 2.407094 1.449619 13 C 5.014806 2.369919 4.133588 2.419610 2.855134 14 C 3.920865 4.115308 6.398718 2.823903 5.019498 15 C 1.745048 4.151702 7.839003 3.014544 4.311846 16 C 5.234250 1.352252 3.588344 3.734384 3.369545 17 C 6.251312 3.613607 3.610504 2.745972 3.613064 18 C 2.534346 6.247135 9.962932 4.362984 5.656090 19 C 6.542582 2.333216 2.343797 4.864671 4.395154 20 C 7.400029 4.108183 2.353820 4.133912 4.586337 21 C 5.942894 3.576950 5.813126 4.189416 1.340487 22 C 1.715562 6.006581 10.146964 5.111236 5.867905 23 C 7.497695 3.587469 1.341101 4.989525 4.889818 24 C 3.981617 7.622048 11.115753 5.148883 6.606733 25 C 7.097836 5.188769 6.301244 4.032969 2.089254 26 C 4.705645 8.724170 12.422779 6.530621 7.789019 27 C 4.968933 8.020865 11.039521 4.835840 6.609290 28 C 6.079630 9.992345 13.521538 7.446454 8.794771 29 C 6.287196 9.382002 12.256382 6.007789 7.765016 30 C 6.759445 10.288386 13.446858 7.222804 8.784807 31 C 8.190482 11.681252 14.707437 8.451220 10.023026 32 H 2.775284 2.360245 6.080114 3.304466 4.075738 33 H 3.334536 3.904172 7.419203 2.568651 2.075249 34 H 3.346063 2.317235 6.386482 3.352832 2.059632 35 H 4.387955 4.966473 6.945153 2.534414 5.202440 36 H 4.787582 3.924944 5.467814 3.116332 5.151491 37 H 3.827534 4.629318 7.092723 3.850256 5.928581 38 H 5.212922 4.584282 6.350724 0.972466 2.488870 39 H 6.458447 4.491682 4.493320 2.328598 3.847689 40 H 6.948997 2.570444 2.608374 5.836206 5.085346 41 H 8.352846 5.191097 2.597624 4.752806 5.391966 42 H 5.822977 3.152786 5.824938 4.845561 2.128034 43 H 2.452448 6.815657 11.105689 6.150800 6.683395 44 H 8.043885 6.190832 6.756466 4.633727 3.130107 45 H 4.439310 8.714747 12.667096 7.041123 8.081524 46 H 4.898180 7.387346 10.111324 3.882141 5.891455 47 H 6.780270 10.858731 14.518093 8.493243 9.731260 48 H 7.108242 9.845477 12.366787 6.148261 8.026116 6 7 8 9 10 6 N 0.000000 7 N 5.130217 0.000000 8 N 6.979949 2.254792 0.000000 9 N 7.612547 10.697761 12.767774 0.000000 10 C 3.203365 2.980942 4.424052 10.334231 0.000000 11 C 2.491426 4.471357 5.864633 10.046160 1.558375 12 C 3.551047 2.430196 3.603349 10.353160 1.548998 13 C 4.652154 3.361902 4.203258 11.780194 1.536037 14 C 3.034533 5.407045 6.926073 10.127942 2.553816 15 C 1.297424 4.929533 6.487611 8.869556 2.546982 16 C 5.509454 4.205439 4.389535 12.885765 2.574307 17 C 5.475729 3.644380 4.509878 12.167528 2.548410 18 C 1.379284 6.026995 7.802483 6.864833 4.411173 19 C 6.842333 5.099644 4.859939 14.184152 3.864220 20 C 6.815245 4.634783 4.967835 13.523763 3.842657 21 C 6.049043 2.199935 1.323606 12.300704 3.533897 22 C 2.314160 6.502278 7.985003 7.766153 4.791661 23 C 7.380628 5.253452 5.111272 14.449600 4.328433 24 C 2.458209 6.738584 8.669515 5.389340 5.515935 25 C 6.440623 1.321884 1.355363 11.802550 4.085025 26 C 3.736021 7.974174 9.821064 4.831787 6.818779 27 C 2.841323 6.461655 8.566096 4.832345 5.546802 28 C 4.873828 8.820848 10.747467 3.509326 7.912022 29 C 4.223920 7.475381 9.609541 3.509791 6.840970 30 C 5.069627 8.599390 10.651907 2.595179 7.922497 31 C 6.470769 9.730348 11.798503 1.159993 9.243975 32 H 3.327949 4.961080 5.978721 10.940129 2.140769 33 H 2.963621 2.720355 4.198939 9.367936 2.164684 34 H 3.990774 3.305020 3.917098 10.997401 2.197734 35 H 2.808375 5.334560 7.110450 9.347158 2.829928 36 H 4.068588 5.512354 6.830447 11.091630 2.771296 37 H 3.275046 6.411632 7.883629 10.194486 3.500352 38 H 3.769323 1.992641 4.082472 9.652495 1.934929 39 H 5.246915 3.540022 4.826378 11.463787 2.713403 40 H 7.577854 5.922466 5.387599 15.027184 4.725770 41 H 7.554726 5.218272 5.569295 13.929762 4.711391 42 H 6.374979 3.227742 2.152823 12.896776 3.924936 43 H 3.356717 7.350395 8.732404 7.730773 5.807818 44 H 7.161848 2.101101 2.150389 12.001198 4.923958 45 H 4.091004 8.430810 10.131144 5.633760 7.126020 46 H 2.472407 5.646571 7.817466 5.650010 4.744129 47 H 5.836494 9.801888 11.669067 3.492050 8.899915 48 H 4.856339 7.559868 9.748265 3.492512 7.153952 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528209 0.000000 14 C 1.532140 3.910887 3.075545 0.000000 15 C 1.507524 2.900559 3.870908 2.495294 0.000000 16 C 3.166983 3.088384 1.393891 3.838008 4.492072 17 C 3.567048 3.638486 1.394848 3.628285 4.912628 18 C 3.672783 4.411530 5.890134 4.293274 2.217670 19 C 4.447798 4.387816 2.448942 4.861072 5.831812 20 C 4.744621 4.798026 2.438513 4.689423 6.168579 21 C 4.829746 2.528396 3.456349 6.032825 5.414016 22 C 3.915461 4.551057 6.181979 4.770536 2.436318 23 C 5.075505 5.073327 2.792496 5.193706 6.529362 24 C 4.941008 5.523336 7.021033 5.352730 3.585948 25 C 5.612392 3.475147 4.082745 6.531261 6.171740 26 C 6.160047 6.702857 8.326513 6.588488 4.722505 27 C 5.225861 5.709992 7.008823 5.442187 4.126439 28 C 7.353917 7.816468 9.424246 7.674057 5.972483 29 C 6.587245 6.980345 8.277294 6.710068 5.511133 30 C 7.538293 7.938075 9.403671 7.727711 6.302802 31 C 8.919000 9.261693 10.705398 9.041716 7.719908 32 H 1.093370 2.820462 2.635080 2.149385 2.110278 33 H 2.842350 1.091645 3.462446 4.184150 2.624524 34 H 2.746418 1.088995 2.863244 4.224678 3.072349 35 H 2.167544 4.191451 3.541561 1.090542 2.755585 36 H 2.171109 4.245533 2.704406 1.092564 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726293 38 H 3.224470 2.424235 2.713680 3.780694 3.754828 39 H 3.754633 3.880239 2.130405 3.633773 4.938850 40 H 5.160706 5.067990 3.424296 5.641644 6.474513 41 H 5.625679 5.706031 3.422494 5.392176 7.024251 42 H 4.987919 2.864165 3.752711 6.272036 5.569091 43 H 4.950316 5.421676 7.181546 5.813786 3.495957 44 H 6.467529 4.458256 4.880735 7.254567 7.021140 45 H 6.338562 6.920602 8.607329 6.861665 4.845968 46 H 4.582867 5.062789 6.147718 4.727732 3.726417 47 H 8.289245 8.742214 10.415533 8.629922 6.866063 48 H 7.054411 7.379839 8.513077 7.064638 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630543 6.796688 0.000000 19 C 1.383865 2.783044 7.992288 0.000000 20 C 2.756213 1.390717 8.135553 2.424631 0.000000 21 C 3.512167 4.146535 6.838983 4.231594 4.779616 22 C 6.655550 7.280628 1.367524 8.010971 8.550806 23 C 2.364912 2.384077 8.635264 1.385968 1.384972 24 C 7.900519 7.769748 1.475712 9.254040 9.142591 25 C 4.684408 4.172347 7.311571 5.295872 4.835200 26 C 9.124095 9.134285 2.510020 10.489373 10.501534 27 C 8.073672 7.529153 2.484020 9.380143 8.907281 28 C 10.313370 10.123030 3.780481 11.671340 11.503144 29 C 9.392450 8.694678 3.763645 10.680700 10.061153 30 C 10.434939 9.928131 4.269689 11.759662 11.305368 31 C 11.782666 11.147502 5.704852 13.092372 12.514275 32 H 2.751626 3.851090 4.310078 3.981721 4.821316 33 H 4.138235 4.472323 3.619642 5.461276 5.724289 34 H 2.923685 4.160103 4.698723 4.202653 5.157687 35 H 4.564423 3.834100 4.110047 5.586309 4.990240 36 H 3.375762 3.006467 5.356521 4.162731 3.855280 37 H 4.557366 4.631761 4.321685 5.525826 5.585514 38 H 3.997473 2.872402 4.913021 5.045476 4.186757 39 H 3.350795 1.082977 6.587348 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839256 2.163306 8.902022 3.399864 1.083115 42 H 3.413359 4.633139 7.090511 4.059872 5.146600 43 H 7.572837 8.317697 2.212356 8.917996 9.575038 44 H 5.568891 4.711396 8.037491 6.063892 5.265451 45 H 9.262027 9.535371 2.740327 10.627914 10.875464 46 H 7.296708 6.558342 2.673250 8.561016 7.928114 47 H 11.252737 11.158041 4.654798 12.618362 12.535871 48 H 9.717772 8.765386 4.630817 10.952174 10.099548 21 22 23 24 25 21 C 0.000000 22 C 6.887831 0.000000 23 C 4.793354 8.844274 0.000000 24 C 7.842892 2.537896 9.783384 0.000000 25 C 2.091283 7.716032 5.337622 8.015603 0.000000 26 C 8.968584 3.031576 11.090627 1.400531 9.218852 27 C 7.911729 3.763484 9.721557 1.400280 7.722626 28 C 9.999007 4.411667 12.189162 2.421699 10.037815 29 C 9.059488 4.946476 10.951896 2.422017 8.677837 30 C 10.040902 5.207936 12.127657 2.794162 9.793445 31 C 11.272878 6.619142 13.399346 4.229348 10.873998 32 H 4.832709 4.221110 4.846580 5.693978 5.970466 33 H 3.238974 3.841546 6.110550 4.617327 3.884528 34 H 2.644538 4.519199 5.146445 5.957256 4.136240 35 H 6.343393 4.880600 5.735335 4.918569 6.513540 36 H 6.019861 5.791774 4.337567 6.413339 6.495714 37 H 6.910538 4.657023 5.955688 5.393473 7.551911 38 H 3.704658 5.656220 5.087390 5.588634 3.184504 39 H 4.595861 7.261572 3.369161 7.389729 4.182929 40 H 4.722103 8.516189 2.161388 9.973680 6.026436 41 H 5.584048 9.420612 2.144251 9.811945 5.309016 42 H 1.080325 6.935595 4.875413 8.213544 3.150642 43 H 7.626855 1.079885 9.814525 2.942677 8.520616 44 H 3.135541 8.553117 5.900959 8.605662 1.080410 45 H 9.184300 2.744575 11.344297 2.162199 9.659338 46 H 7.221924 4.025503 8.807268 2.146579 6.913677 47 H 10.899162 5.074824 13.184688 3.404353 11.000369 48 H 9.326836 5.884769 11.093139 3.404988 8.707243 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803844 6.149327 8.073749 7.527795 8.391043 33 H 5.757469 4.828184 6.832089 6.066766 6.965385 34 H 7.023428 6.362487 8.230679 7.672565 8.517314 35 H 6.212372 4.762283 7.163740 5.942852 7.048807 36 H 7.669820 6.423054 8.738886 7.661736 8.736533 37 H 6.492523 5.654693 7.606976 6.901327 7.786443 38 H 6.948118 5.177725 7.789770 6.254057 7.489342 39 H 8.782769 6.971124 9.663762 8.043984 9.336518 40 H 11.151000 10.207351 12.381699 11.535165 12.558717 41 H 11.193690 9.449200 12.122542 10.524450 11.819361 42 H 9.270908 8.448391 10.383521 9.653768 10.558113 43 H 2.929473 4.299332 4.257901 5.300033 5.282887 44 H 9.812661 8.162143 10.524339 8.998243 10.153095 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279762 3.311397 0.000000 34 H 9.881610 2.593492 1.778245 0.000000 35 H 8.298157 3.058454 4.283804 4.731122 0.000000 36 H 10.024236 2.492586 4.743928 4.530572 1.775881 37 H 9.105347 2.474358 4.898116 4.856639 1.774419 38 H 8.656343 4.034876 2.572675 3.479112 3.481540 39 H 10.486919 4.307009 4.508509 4.617243 3.520178 40 H 13.918140 4.511765 6.141405 4.678055 6.461822 41 H 12.964709 5.797318 6.571431 6.157496 5.546201 42 H 11.838331 4.756416 3.632078 2.540611 6.742273 43 H 6.622802 5.156439 4.671905 5.293445 5.938702 44 H 11.138471 6.907510 4.774794 5.187906 7.120406 45 H 4.583631 6.828220 6.012138 7.076323 6.644630 46 H 4.597356 5.589820 4.283190 5.827512 3.960727 47 H 2.675805 8.947592 7.746654 9.088699 8.163811 48 H 2.675811 8.059964 6.517521 8.175620 6.188170 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980087 4.815714 0.000000 39 H 3.152572 4.691490 2.393584 0.000000 40 H 4.970541 6.179389 6.022947 4.948347 0.000000 41 H 4.520263 6.286892 4.733702 2.493945 4.298061 42 H 6.245905 7.042893 4.522029 5.253953 4.318751 43 H 6.830355 5.623635 6.644706 8.319401 9.355940 44 H 7.183444 8.308054 3.708353 4.557537 6.825378 45 H 7.949719 6.655170 7.500070 9.294494 11.201776 46 H 5.631581 5.100266 4.219155 5.944263 9.440528 47 H 9.706810 8.492926 8.836036 10.724601 13.291463 48 H 7.932161 7.349052 6.309450 8.009240 11.863922 41 42 43 44 45 41 H 0.000000 42 H 6.041755 0.000000 43 H 10.463816 7.606660 0.000000 44 H 5.539624 4.166565 9.360684 0.000000 45 H 11.637213 9.364724 2.295280 10.334875 0.000000 46 H 8.426065 7.827836 4.765963 7.323119 4.294919 47 H 13.175563 11.237076 4.714676 11.497147 2.454836 48 H 10.460008 10.014689 6.315962 8.904436 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627186 0.0596617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9319971448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8898801374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000002 0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000445 -0.000003433 -0.000002528 2 9 0.000000316 -0.000002229 -0.000000425 3 9 -0.000000538 0.000001923 0.000000379 4 8 -0.000000057 0.000001555 0.000000671 5 7 -0.000000142 -0.000000756 0.000002964 6 7 0.000000100 -0.000000186 -0.000001467 7 7 0.000000176 0.000000168 0.000003737 8 7 0.000000211 -0.000000657 0.000005811 9 7 -0.000000524 0.000001822 -0.000000479 10 6 -0.000000140 0.000000012 0.000000403 11 6 0.000000042 -0.000000319 -0.000001875 12 6 0.000000370 -0.000001282 0.000001259 13 6 -0.000000278 0.000000745 -0.000000123 14 6 -0.000000276 0.000001090 -0.000003213 15 6 0.000000201 -0.000001302 -0.000001567 16 6 0.000000261 -0.000000567 0.000000307 17 6 -0.000000398 0.000002587 0.000000664 18 6 0.000000140 -0.000001667 -0.000001787 19 6 -0.000000175 -0.000000183 -0.000000157 20 6 -0.000000589 0.000002821 0.000000694 21 6 0.000000703 -0.000001489 0.000004034 22 6 0.000000630 -0.000003211 -0.000002091 23 6 0.000000155 0.000001639 0.000000500 24 6 0.000000156 -0.000000849 -0.000001473 25 6 -0.000000057 0.000000253 0.000006207 26 6 0.000000440 -0.000001629 -0.000002054 27 6 -0.000000216 0.000001002 -0.000001091 28 6 -0.000000142 -0.000001176 -0.000001715 29 6 -0.000000191 0.000001509 -0.000000343 30 6 -0.000000061 0.000000755 -0.000001193 31 6 -0.000000119 0.000001333 -0.000000847 32 1 0.000000237 -0.000001374 -0.000002127 33 1 0.000000303 -0.000001441 0.000001663 34 1 0.000000370 -0.000002546 0.000001084 35 1 -0.000000438 0.000002173 -0.000002715 36 1 -0.000000356 0.000001745 -0.000003025 37 1 -0.000000198 0.000000716 -0.000004477 38 1 -0.000000248 0.000001951 0.000001977 39 1 -0.000000635 0.000003312 0.000000777 40 1 0.000000242 -0.000001201 -0.000000150 41 1 -0.000000712 0.000004199 0.000000931 42 1 0.000000491 -0.000002648 0.000003818 43 1 0.000000712 -0.000004371 -0.000002370 44 1 -0.000000187 0.000001594 0.000006572 45 1 0.000000484 -0.000003085 -0.000002545 46 1 -0.000000264 0.000001639 -0.000000465 47 1 0.000000301 -0.000001862 -0.000002081 48 1 -0.000000550 0.000002922 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000118 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 138 139 217 DE= 3.77D-11 DEPred=-5.31D-11 R=-7.10D-01 Trust test=-7.10D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00307 0.00416 0.00468 0.00620 0.00703 Eigenvalues --- 0.01009 0.01087 0.01199 0.01564 0.01759 Eigenvalues --- 0.01837 0.01910 0.02008 0.02105 0.02120 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02237 0.02251 0.02261 0.02274 0.02284 Eigenvalues --- 0.02300 0.02335 0.02355 0.02417 0.02496 Eigenvalues --- 0.02554 0.02754 0.03970 0.04095 0.04821 Eigenvalues --- 0.04983 0.05315 0.05557 0.05613 0.05671 Eigenvalues --- 0.05846 0.06448 0.06898 0.07079 0.07181 Eigenvalues --- 0.08343 0.08500 0.08599 0.09368 0.12438 Eigenvalues --- 0.14549 0.15388 0.15724 0.15878 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16013 0.16019 Eigenvalues --- 0.16050 0.16100 0.16224 0.16591 0.17359 Eigenvalues --- 0.18985 0.19550 0.21917 0.22095 0.22520 Eigenvalues --- 0.22922 0.23201 0.23379 0.23988 0.24352 Eigenvalues --- 0.24673 0.24871 0.25033 0.25084 0.25317 Eigenvalues --- 0.25865 0.26417 0.26701 0.27570 0.28820 Eigenvalues --- 0.29277 0.29824 0.30536 0.31893 0.32445 Eigenvalues --- 0.32841 0.33869 0.34511 0.34556 0.34623 Eigenvalues --- 0.34681 0.34988 0.35073 0.35351 0.35485 Eigenvalues --- 0.35514 0.35560 0.35639 0.35659 0.35724 Eigenvalues --- 0.35801 0.36061 0.36103 0.36447 0.38003 Eigenvalues --- 0.39774 0.40910 0.42216 0.42626 0.43180 Eigenvalues --- 0.43894 0.44121 0.45966 0.46686 0.46799 Eigenvalues --- 0.46987 0.47415 0.47654 0.47795 0.48187 Eigenvalues --- 0.49129 0.50375 0.51088 0.52403 0.52686 Eigenvalues --- 0.53793 0.54963 0.56311 0.61067 0.63353 Eigenvalues --- 0.66705 0.75076 1.30865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.40923266D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06727082D-03 Quartic linear search produced a step of -0.67727. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 -0.00000 0.00000 0.00000 3.24194 R3 2.55539 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 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-0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 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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 0.000029 0.000004 NO Predicted change in Energy=-6.299083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701357 2.596190 2 9 0 -3.549687 -0.999799 1.766536 3 9 0 -6.991867 -0.956835 -1.398962 4 8 0 -0.814828 0.236464 -1.265652 5 7 0 -2.119166 2.019122 0.700673 6 7 0 1.555766 -1.052702 0.249865 7 7 0 -1.848901 2.725757 -0.421596 8 7 0 -3.658741 3.572144 0.623487 9 7 0 8.633126 0.990378 -1.670466 10 6 0 -1.514145 -0.222380 -0.134589 11 6 0 -0.878720 -1.580870 0.288818 12 6 0 -1.367169 0.817507 1.004018 13 6 0 -2.998760 -0.433025 -0.467690 14 6 0 -0.818956 -2.561872 -0.886561 15 6 0 0.489496 -1.408422 0.897815 16 6 0 -3.943044 -0.806075 0.487347 17 6 0 -3.470913 -0.247500 -1.767017 18 6 0 2.659020 -0.984288 1.074836 19 6 0 -5.286141 -0.988379 0.208173 20 6 0 -4.810073 -0.419794 -2.100269 21 6 0 -3.203768 2.529754 1.300506 22 6 0 2.417583 -1.300412 2.383230 23 6 0 -5.695401 -0.787330 -1.100640 24 6 0 3.954066 -0.573990 0.498436 25 6 0 -2.799237 3.644582 -0.421985 26 6 0 5.152256 -0.726572 1.207343 27 6 0 3.990491 -0.017019 -0.785791 28 6 0 6.357681 -0.323858 0.655583 29 6 0 5.190520 0.387197 -1.349121 30 6 0 6.379734 0.236150 -0.627242 31 6 0 7.625928 0.652986 -1.204310 32 1 0 -1.530214 -1.997651 1.061675 33 1 0 -0.313015 1.081588 1.107510 34 1 0 -1.735189 0.429372 1.952608 35 1 0 -0.160326 -2.178888 -1.666823 36 1 0 -1.815110 -2.714655 -1.308498 37 1 0 -0.436408 -3.527091 -0.546694 38 1 0 -1.012698 1.183272 -1.366108 39 1 0 -2.758105 0.033305 -2.532453 40 1 0 -5.983045 -1.274826 0.985315 41 1 0 -5.163978 -0.273340 -3.113403 42 1 0 -3.613125 2.120636 2.212728 43 1 0 3.102499 -1.307242 3.218092 44 1 0 -2.866857 4.390552 -1.200601 45 1 0 5.152773 -1.174206 2.194888 46 1 0 3.064204 0.097116 -1.336111 47 1 0 7.280690 -0.446787 1.210487 48 1 0 5.210173 0.820101 -2.342804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073743 3.506613 6.083420 2.957296 0.000000 6 N 2.560114 5.326231 8.705737 3.094909 4.810869 7 N 5.960649 4.643314 6.400534 2.824592 1.353464 8 N 7.159243 4.713928 5.975925 4.773201 2.188179 9 N 9.348039 12.813849 15.748199 9.486628 11.058589 10 C 3.851070 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372486 2.392313 3.829917 12 C 3.663070 2.940650 6.368660 2.407092 1.449619 13 C 5.014801 2.369919 4.133588 2.419611 2.855132 14 C 3.920867 4.115323 6.398713 2.823900 5.019498 15 C 1.745048 4.151704 7.838999 3.014548 4.311848 16 C 5.234243 1.352251 3.588344 3.734384 3.369536 17 C 6.251306 3.613608 3.610504 2.745974 3.613072 18 C 2.534346 6.247137 9.962933 4.362996 5.656105 19 C 6.542572 2.333216 2.343797 4.864672 4.395150 20 C 7.400020 4.108183 2.353820 4.133914 4.586346 21 C 5.942876 3.576952 5.813186 4.189436 1.340487 22 C 1.715562 6.006579 10.146959 5.111244 5.867912 23 C 7.497685 3.587469 1.341101 4.989527 4.889822 24 C 3.981617 7.622053 11.115761 5.148902 6.606760 25 C 7.097835 5.188745 6.301244 4.032979 2.089253 26 C 4.705643 8.724170 12.422784 6.530638 7.789038 27 C 4.968936 8.020880 11.039539 4.835868 6.609338 28 C 6.079629 9.992349 13.521547 7.446475 8.794801 29 C 6.287198 9.382019 12.256404 6.007819 7.765071 30 C 6.759446 10.288398 13.446876 7.222831 8.784853 31 C 8.190484 11.681266 14.707459 8.451249 10.023080 32 H 2.775282 2.360256 6.080105 3.304466 4.075739 33 H 3.334539 3.904169 7.419207 2.568648 2.075251 34 H 3.346051 2.317230 6.386490 3.352831 2.059631 35 H 4.387959 4.966485 6.945150 2.534410 5.202439 36 H 4.787583 3.924962 5.467809 3.116328 5.151491 37 H 3.827537 4.629336 7.092716 3.850253 5.928581 38 H 5.212930 4.584275 6.350717 0.972466 2.488875 39 H 6.458443 4.491683 4.493320 2.328600 3.847702 40 H 6.948987 2.570443 2.608375 5.836207 5.085339 41 H 8.352838 5.191097 2.597624 4.752808 5.391979 42 H 5.822948 3.152812 5.825035 4.845586 2.128035 43 H 2.452448 6.815652 11.105684 6.150809 6.683403 44 H 8.043889 6.190803 6.756449 4.633736 3.130106 45 H 4.439307 8.714741 12.667095 7.041136 8.081529 46 H 4.898184 7.387367 10.111346 3.882174 5.891512 47 H 6.780268 10.858732 14.518101 8.493262 9.731284 48 H 7.108245 9.845500 12.366815 6.148295 8.026183 6 7 8 9 10 6 N 0.000000 7 N 5.130241 0.000000 8 N 6.979963 2.254793 0.000000 9 N 7.612547 10.697856 12.767840 0.000000 10 C 3.203372 2.980930 4.424069 10.334254 0.000000 11 C 2.491426 4.471350 5.864645 10.046160 1.558375 12 C 3.551053 2.430197 3.603350 10.353195 1.548997 13 C 4.652161 3.361876 4.203287 11.780218 1.536037 14 C 3.034529 5.407033 6.926094 10.127925 2.553815 15 C 1.297424 4.929541 6.487615 8.869556 2.546984 16 C 5.509459 4.205407 4.389552 12.885785 2.574307 17 C 5.475735 3.644357 4.509930 12.167556 2.548410 18 C 1.379284 6.027030 7.802492 6.864834 4.411181 19 C 6.842336 5.099611 4.859967 14.184173 3.864220 20 C 6.815249 4.634758 4.967896 13.523791 3.842657 21 C 6.049049 2.199935 1.323605 12.300748 3.533916 22 C 2.314160 6.502305 7.984999 7.766154 4.791665 23 C 7.380631 5.253422 5.111322 14.449625 4.328432 24 C 2.458209 6.738636 8.669538 5.389341 5.515948 25 C 6.440645 1.321884 1.355363 11.802645 4.085028 26 C 3.736022 7.974222 9.821075 4.831787 6.818789 27 C 2.841322 6.461730 8.566149 4.832345 5.546824 28 C 4.873828 8.820910 10.747491 3.509327 7.912036 29 C 4.223920 7.475467 9.609604 3.509791 6.840994 30 C 5.069627 8.599469 10.651955 2.595179 7.922517 31 C 6.470769 9.730437 11.798562 1.159993 9.243998 32 H 3.327948 4.961072 5.978733 10.940128 2.140769 33 H 2.963629 2.720368 4.198931 9.367973 2.164684 34 H 3.990773 3.305020 3.917094 10.997425 2.197733 35 H 2.808373 5.334549 7.110470 9.347142 2.829927 36 H 4.068586 5.512334 6.830475 11.091615 2.771295 37 H 3.275037 6.411622 7.883647 10.194451 3.500352 38 H 3.769345 1.992636 4.082492 9.652552 1.934928 39 H 5.246922 3.540009 4.826436 11.463819 2.713404 40 H 7.577856 5.922433 5.387617 15.027202 4.725770 41 H 7.554730 5.218251 5.569366 13.929793 4.711392 42 H 6.374978 3.227743 2.152822 12.896796 3.924964 43 H 3.356717 7.350427 8.732396 7.730776 5.807822 44 H 7.161876 2.101101 2.150388 12.001316 4.923957 45 H 4.091006 8.430844 10.131136 5.633760 7.126025 46 H 2.472405 5.646653 7.817534 5.650009 4.744155 47 H 5.836495 9.801946 11.669084 3.492051 8.899927 48 H 4.856338 7.559966 9.748347 3.492512 7.153980 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838016 4.492072 17 C 3.567043 3.638491 1.394848 3.628277 4.912627 18 C 3.672783 4.411539 5.890140 4.293270 2.217670 19 C 4.447797 4.387817 2.448942 4.861076 5.831811 20 C 4.744615 4.798032 2.438513 4.689414 6.168576 21 C 4.829760 2.528396 3.456386 6.032847 5.414017 22 C 3.915461 4.551061 6.181980 4.770535 2.436318 23 C 5.075501 5.073330 2.792495 5.193702 6.529359 24 C 4.941009 5.523352 7.021044 5.352722 3.585948 25 C 5.612394 3.475148 4.082742 6.531264 6.171748 26 C 6.160047 6.702866 8.326522 6.588485 4.722505 27 C 5.225862 5.710023 7.008844 5.442171 4.126439 28 C 7.353917 7.816484 9.424259 7.674050 5.972483 29 C 6.587246 6.980380 8.277318 6.710050 5.511134 30 C 7.538295 7.938103 9.403691 7.727698 6.302803 31 C 8.919001 9.261725 10.705421 9.041700 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184149 2.624528 34 H 2.746417 1.088995 2.863246 4.224678 3.072344 35 H 2.167545 4.191449 3.541563 1.090542 2.755586 36 H 2.171109 4.245533 2.704408 1.092564 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780689 3.754838 39 H 3.754626 3.880245 2.130405 3.633759 4.938848 40 H 5.160707 5.067990 3.424296 5.641650 6.474511 41 H 5.625671 5.706037 3.422494 5.392163 7.024247 42 H 4.987940 2.864166 3.752768 6.272069 5.569088 43 H 4.950316 5.421680 7.181547 5.813784 3.495957 44 H 6.467529 4.458257 4.880723 7.254566 7.021150 45 H 6.338564 6.920602 8.607332 6.861669 4.845968 46 H 4.582869 5.062828 6.147743 4.727711 3.726418 47 H 8.289245 8.742226 10.415544 8.629917 6.866063 48 H 7.054412 7.379881 8.513106 7.064615 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796695 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512195 4.146589 6.838983 4.231634 4.779678 22 C 6.655547 7.280629 1.367524 8.010967 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900527 7.769761 1.475712 9.254047 9.142603 25 C 4.684392 4.172357 7.311598 5.295858 4.835210 26 C 9.124099 9.134296 2.510020 10.489375 10.501543 27 C 8.073690 7.529175 2.484021 9.380160 8.907301 28 C 10.313378 10.123047 3.780481 11.671347 11.503159 29 C 9.392470 8.694705 3.763646 10.680720 10.061179 30 C 10.434955 9.928154 4.269690 11.759677 11.305391 31 C 11.782685 11.147528 5.704853 13.092391 12.514301 32 H 2.751627 3.851082 4.310076 3.981718 4.821307 33 H 4.138234 4.472326 3.619655 5.461277 5.724293 34 H 2.923686 4.160108 4.698722 4.202657 5.157694 35 H 4.564429 3.834095 4.110045 5.586314 4.990234 36 H 3.375773 3.006456 5.356518 4.162737 3.855269 37 H 4.557375 4.631752 4.321675 5.525830 5.585503 38 H 3.997465 2.872396 4.913047 5.045468 4.186750 39 H 3.350796 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413418 4.633214 7.090497 4.059950 5.146690 43 H 7.572834 8.317699 2.212357 8.917991 9.575037 44 H 5.568867 4.711395 8.037527 6.063866 5.265446 45 H 9.262024 9.535378 2.740327 10.627910 10.875469 46 H 7.296730 6.558368 2.673252 8.561038 7.928138 47 H 11.252742 11.158055 4.654798 12.618367 12.535884 48 H 9.717797 8.765418 4.630817 10.952200 10.099579 21 22 23 24 25 21 C 0.000000 22 C 6.887818 0.000000 23 C 4.793410 8.844270 0.000000 24 C 7.842903 2.537896 9.783393 0.000000 25 C 2.091282 7.716048 5.337620 8.015649 0.000000 26 C 8.968582 3.031573 11.090633 1.400531 9.218890 27 C 7.911766 3.763487 9.721575 1.400280 7.722699 28 C 9.999016 4.411666 12.189172 2.421699 10.037869 29 C 9.059532 4.946478 10.951919 2.422017 8.677923 30 C 10.040933 5.207937 12.127675 2.794162 9.793520 31 C 11.272917 6.619144 13.399368 4.229348 10.874085 32 H 4.832723 4.221108 4.846572 5.693977 5.970465 33 H 3.238963 3.841556 6.110553 4.617347 3.884532 34 H 2.644534 4.519193 5.146451 5.957262 4.136237 35 H 6.343412 4.880601 5.735334 4.918563 6.513545 36 H 6.019892 5.791773 4.337563 6.413333 6.495715 37 H 6.910557 4.657019 5.955683 5.393456 7.551914 38 H 3.704676 5.656240 5.087382 5.588671 3.184515 39 H 4.595915 7.261576 3.369160 7.389745 4.182952 40 H 4.722134 8.516183 2.161388 9.973685 6.026417 41 H 5.584116 9.420612 2.144251 9.811957 5.309034 42 H 1.080325 6.935566 4.875505 8.213537 3.150641 43 H 7.626839 1.079885 9.814520 2.942678 8.520634 44 H 3.135540 8.553141 5.900942 8.605719 1.080410 45 H 9.184280 2.744570 11.344296 2.162199 9.659358 46 H 7.221976 4.025507 8.807291 2.146579 6.913760 47 H 10.899162 5.074821 13.184696 3.404353 11.000417 48 H 9.326897 5.884772 11.093167 3.404988 8.707346 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149327 8.073746 7.527795 8.391042 33 H 5.757482 4.828218 6.832108 6.066804 6.965416 34 H 7.023427 6.362508 8.230685 7.672590 8.517332 35 H 6.212373 4.762266 7.163736 5.942834 7.048795 36 H 7.669818 6.423042 8.738880 7.661721 8.736522 37 H 6.492512 5.654663 7.606958 6.901293 7.786415 38 H 6.948151 5.177776 7.789811 6.254113 7.489393 39 H 8.782784 6.971148 9.663782 8.044013 9.336545 40 H 11.151000 10.207366 12.381703 11.535183 12.558729 41 H 11.193701 9.449222 12.122559 10.524477 11.819385 42 H 9.270884 8.448412 10.383507 9.653794 10.558123 43 H 2.929469 4.299336 4.257899 5.300037 5.282890 44 H 9.812713 8.162229 10.524409 8.998346 10.153189 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279796 3.311403 0.000000 34 H 9.881632 2.593495 1.778245 0.000000 35 H 8.298143 3.058454 4.283800 4.731120 0.000000 36 H 10.024223 2.492585 4.743927 4.530575 1.775881 37 H 9.105315 2.474359 4.898116 4.856639 1.774419 38 H 8.656399 4.034876 2.572679 3.479114 3.481535 39 H 10.486949 4.307000 4.508513 4.617249 3.520166 40 H 13.918156 4.511763 6.141405 4.678058 6.461828 41 H 12.964737 5.797306 6.571437 6.157504 5.546192 42 H 11.838347 4.756441 3.632059 2.540606 6.742303 43 H 6.622804 5.156436 4.671917 5.293440 5.938703 44 H 11.138580 6.907506 4.774801 5.187903 7.120408 45 H 4.583631 6.828217 6.012141 7.076312 6.644638 46 H 4.597356 5.589821 4.283232 5.827542 3.960702 47 H 2.675805 8.947589 7.746669 9.088700 8.163810 48 H 2.675812 8.059964 6.517565 8.175652 6.188145 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152553 4.691475 2.393581 0.000000 40 H 4.970551 6.179396 6.022938 4.948347 0.000000 41 H 4.520246 6.286876 4.733697 2.493945 4.298062 42 H 6.245954 7.042923 4.522051 5.254022 4.318822 43 H 6.830352 5.623630 6.644727 8.319406 9.355932 44 H 7.183438 8.308053 3.708361 4.557549 6.825347 45 H 7.949722 6.655170 7.500095 9.294505 11.201769 46 H 5.631565 5.100230 4.219214 5.944290 9.440549 47 H 9.706806 8.492912 8.836074 10.724620 13.291464 48 H 7.932142 7.349011 6.309513 8.009274 11.863946 41 42 43 44 45 41 H 0.000000 42 H 6.041849 0.000000 43 H 10.463816 7.606623 0.000000 44 H 5.539627 4.166563 9.360712 0.000000 45 H 11.637219 9.364682 2.295271 10.334909 0.000000 46 H 8.426090 7.827875 4.765969 7.323213 4.294920 47 H 13.175578 11.237052 4.714672 11.497213 2.454835 48 H 10.460041 10.014732 6.315968 8.904559 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9301362791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8880193669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000002 -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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000549 -0.000003453 -0.000002335 2 9 0.000000356 -0.000002251 -0.000000407 3 9 -0.000000407 0.000001976 0.000000429 4 8 -0.000000281 0.000001679 0.000000615 5 7 0.000000281 -0.000000885 0.000003267 6 7 -0.000000004 -0.000000425 -0.000001600 7 7 -0.000000033 0.000000461 0.000004258 8 7 0.000000206 -0.000000631 0.000005593 9 7 -0.000000318 0.000001893 -0.000000580 10 6 -0.000000106 0.000000162 0.000000252 11 6 0.000000012 -0.000000354 -0.000001760 12 6 0.000000188 -0.000001252 0.000001438 13 6 -0.000000248 0.000000609 0.000000191 14 6 -0.000000278 0.000001135 -0.000003096 15 6 0.000000211 -0.000001240 -0.000001856 16 6 0.000000216 -0.000000540 -0.000000126 17 6 -0.000000314 0.000002449 0.000000744 18 6 0.000000191 -0.000001556 -0.000001742 19 6 0.000000049 -0.000000168 0.000000025 20 6 -0.000000499 0.000002867 0.000000626 21 6 0.000000592 -0.000001805 0.000004099 22 6 0.000000536 -0.000003215 -0.000002113 23 6 -0.000000211 0.000001569 0.000000473 24 6 0.000000090 -0.000000793 -0.000001567 25 6 -0.000000053 0.000000615 0.000005608 26 6 0.000000371 -0.000001735 -0.000002026 27 6 -0.000000182 0.000000946 -0.000000906 28 6 0.000000125 -0.000001019 -0.000001906 29 6 -0.000000158 0.000001555 -0.000000447 30 6 -0.000000030 0.000000630 -0.000001070 31 6 -0.000000464 0.000001305 -0.000000661 32 1 0.000000228 -0.000001371 -0.000002167 33 1 0.000000269 -0.000001490 0.000001592 34 1 0.000000495 -0.000002523 0.000001059 35 1 -0.000000432 0.000002170 -0.000002717 36 1 -0.000000361 0.000001740 -0.000003043 37 1 -0.000000209 0.000000691 -0.000004446 38 1 -0.000000228 0.000001783 0.000001924 39 1 -0.000000592 0.000003374 0.000000781 40 1 0.000000200 -0.000001182 -0.000000186 41 1 -0.000000730 0.000004217 0.000000916 42 1 0.000000530 -0.000002821 0.000003800 43 1 0.000000708 -0.000004358 -0.000002333 44 1 -0.000000159 0.000001627 0.000006572 45 1 0.000000471 -0.000003081 -0.000002573 46 1 -0.000000299 0.000001635 -0.000000455 47 1 0.000000246 -0.000001839 -0.000002135 48 1 -0.000000526 0.000002898 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006572 RMS 0.000001808 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 0.000000043 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 138 139 218 DE= -5.14D-11 DEPred=-6.30D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00401 0.00465 0.00617 0.00704 Eigenvalues --- 0.01009 0.01092 0.01199 0.01564 0.01758 Eigenvalues --- 0.01833 0.01906 0.02008 0.02104 0.02120 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02236 0.02251 0.02261 0.02273 0.02284 Eigenvalues --- 0.02300 0.02334 0.02355 0.02418 0.02493 Eigenvalues --- 0.02552 0.02753 0.03971 0.04095 0.04833 Eigenvalues --- 0.04983 0.05315 0.05557 0.05613 0.05671 Eigenvalues --- 0.05847 0.06449 0.06900 0.07059 0.07181 Eigenvalues --- 0.08345 0.08496 0.08602 0.09368 0.12428 Eigenvalues --- 0.14549 0.15390 0.15722 0.15882 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16013 0.16019 Eigenvalues --- 0.16050 0.16100 0.16227 0.16589 0.17359 Eigenvalues --- 0.18984 0.19550 0.21920 0.22096 0.22514 Eigenvalues --- 0.22922 0.23200 0.23373 0.23986 0.24344 Eigenvalues --- 0.24673 0.24872 0.25033 0.25080 0.25322 Eigenvalues --- 0.25864 0.26415 0.26701 0.27572 0.28821 Eigenvalues --- 0.29279 0.29833 0.30533 0.31895 0.32435 Eigenvalues --- 0.32839 0.33871 0.34511 0.34556 0.34623 Eigenvalues --- 0.34679 0.34990 0.35073 0.35348 0.35484 Eigenvalues --- 0.35514 0.35560 0.35637 0.35657 0.35724 Eigenvalues --- 0.35803 0.36061 0.36104 0.36447 0.37965 Eigenvalues --- 0.39774 0.40918 0.42219 0.42626 0.43177 Eigenvalues --- 0.43890 0.44121 0.45965 0.46682 0.46785 Eigenvalues --- 0.46981 0.47397 0.47654 0.47795 0.48179 Eigenvalues --- 0.49128 0.50373 0.51030 0.52398 0.52662 Eigenvalues --- 0.53756 0.54962 0.56311 0.61079 0.63345 Eigenvalues --- 0.66646 0.74925 1.30848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.52221801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06496761D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 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0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000014 0.000004 NO Predicted change in Energy=-4.023031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701336 2.596190 2 9 0 -3.549686 -0.999808 1.766532 3 9 0 -6.991865 -0.956854 -1.398969 4 8 0 -0.814831 0.236476 -1.265650 5 7 0 -2.119179 2.019124 0.700679 6 7 0 1.555770 -1.052694 0.249864 7 7 0 -1.848919 2.725761 -0.421590 8 7 0 -3.658756 3.572144 0.623502 9 7 0 8.633141 0.990339 -1.670473 10 6 0 -1.514147 -0.222373 -0.134589 11 6 0 -0.878718 -1.580861 0.288816 12 6 0 -1.367176 0.817512 1.004020 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818950 -2.561861 -0.886566 15 6 0 0.489498 -1.408410 0.897814 16 6 0 -3.943043 -0.806082 0.487344 17 6 0 -3.470914 -0.247496 -1.767019 18 6 0 2.659022 -0.984278 1.074836 19 6 0 -5.286139 -0.988393 0.208168 20 6 0 -4.810074 -0.419797 -2.100272 21 6 0 -3.203778 2.529754 1.300517 22 6 0 2.417582 -1.300394 2.383232 23 6 0 -5.695400 -0.787341 -1.100644 24 6 0 3.954070 -0.573988 0.498436 25 6 0 -2.799256 3.644585 -0.421974 26 6 0 5.152258 -0.726568 1.207347 27 6 0 3.990501 -0.017027 -0.785796 28 6 0 6.357686 -0.323863 0.655585 29 6 0 5.190532 0.387179 -1.349127 30 6 0 6.379744 0.236133 -0.627245 31 6 0 7.625941 0.652957 -1.204314 32 1 0 -1.530210 -1.997647 1.061671 33 1 0 -0.313024 1.081597 1.107514 34 1 0 -1.735196 0.429373 1.952609 35 1 0 -0.160321 -2.178872 -1.666828 36 1 0 -1.815103 -2.714646 -1.308504 37 1 0 -0.436398 -3.527079 -0.546702 38 1 0 -1.012703 1.183285 -1.366103 39 1 0 -2.758107 0.033315 -2.532452 40 1 0 -5.983042 -1.274847 0.985308 41 1 0 -5.163979 -0.273341 -3.113405 42 1 0 -3.613132 2.120635 2.212741 43 1 0 3.102498 -1.307221 3.218095 44 1 0 -2.866882 4.390555 -1.200588 45 1 0 5.152772 -1.174192 2.194896 46 1 0 3.064215 0.097106 -1.336120 47 1 0 7.280693 -0.446791 1.210492 48 1 0 5.210189 0.820074 -2.342814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599897 4.266376 6.292658 0.000000 5 N 5.073734 3.506615 6.083423 2.957297 0.000000 6 N 2.560114 5.326233 8.705739 3.094914 4.810878 7 N 5.960642 4.643313 6.400532 2.824592 1.353464 8 N 7.159233 4.713933 5.975937 4.773205 2.188179 9 N 9.348039 12.813859 15.748209 9.486642 11.058623 10 C 3.851066 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372485 2.392313 3.829917 12 C 3.663061 2.940651 6.368661 2.407092 1.449619 13 C 5.014797 2.369919 4.133588 2.419612 2.855133 14 C 3.920871 4.115320 6.398709 2.823900 5.019498 15 C 1.745048 4.151703 7.838998 3.014548 4.311849 16 C 5.234238 1.352251 3.588345 3.734384 3.369538 17 C 6.251304 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247139 9.962935 4.363000 5.656113 19 C 6.542568 2.333216 2.343797 4.864673 4.395152 20 C 7.400017 4.108183 2.353820 4.133914 4.586347 21 C 5.942865 3.576958 5.813196 4.189440 1.340487 22 C 1.715562 6.006577 10.146958 5.111243 5.867911 23 C 7.497681 3.587469 1.341101 4.989527 4.889823 24 C 3.981617 7.622057 11.115765 5.148910 6.606775 25 C 7.097826 5.188747 6.301247 4.032981 2.089253 26 C 4.705642 8.724173 12.422787 6.530645 7.789051 27 C 4.968937 8.020889 11.039547 4.835880 6.609364 28 C 6.079628 9.992354 13.521552 7.446484 8.794820 29 C 6.287199 9.382030 12.256414 6.007834 7.765102 30 C 6.759446 10.288406 13.446884 7.222844 8.784880 31 C 8.190483 11.681276 14.707468 8.451263 10.023111 32 H 2.775281 2.360254 6.080105 3.304466 4.075738 33 H 3.334530 3.904169 7.419208 2.568647 2.075250 34 H 3.346043 2.317231 6.386491 3.352831 2.059631 35 H 4.387963 4.966483 6.945147 2.534410 5.202440 36 H 4.787586 3.924958 5.467804 3.116328 5.151490 37 H 3.827545 4.629332 7.092712 3.850253 5.928582 38 H 5.212923 4.584275 6.350720 0.972466 2.488875 39 H 6.458441 4.491683 4.493320 2.328601 3.847701 40 H 6.948982 2.570443 2.608375 5.836207 5.085341 41 H 8.352836 5.191097 2.597624 4.752809 5.391979 42 H 5.822937 3.152823 5.825051 4.845591 2.128035 43 H 2.452448 6.815650 11.105682 6.150808 6.683402 44 H 8.043881 6.190804 6.756450 4.633737 3.130106 45 H 4.439306 8.714739 12.667095 7.041140 8.081535 46 H 4.898186 7.387379 10.111356 3.882189 5.891542 47 H 6.780267 10.858735 14.518104 8.493271 9.731302 48 H 7.108246 9.845513 12.366828 6.148312 8.026220 6 7 8 9 10 6 N 0.000000 7 N 5.130252 0.000000 8 N 6.979972 2.254793 0.000000 9 N 7.612547 10.697897 12.767881 0.000000 10 C 3.203377 2.980929 4.424072 10.334267 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551061 2.430197 3.603350 10.353219 1.548997 13 C 4.652164 3.361873 4.203292 11.780230 1.536038 14 C 3.034526 5.407031 6.926097 10.127915 2.553815 15 C 1.297424 4.929543 6.487617 8.869556 2.546985 16 C 5.509461 4.205405 4.389559 12.885796 2.574306 17 C 5.475738 3.644353 4.509936 12.167568 2.548410 18 C 1.379284 6.027040 7.802499 6.864834 4.411184 19 C 6.842338 5.099609 4.859976 14.184183 3.864219 20 C 6.815252 4.634754 4.967904 13.523803 3.842658 21 C 6.049058 2.199935 1.323606 12.300782 3.533919 22 C 2.314160 6.502306 7.984996 7.766155 4.791665 23 C 7.380633 5.253420 5.111332 14.449635 4.328432 24 C 2.458210 6.738656 8.669554 5.389340 5.515955 25 C 6.440656 1.321884 1.355362 11.802690 4.085029 26 C 3.736022 7.974239 9.821088 4.831787 6.818795 27 C 2.841322 6.461761 8.566177 4.832345 5.546836 28 C 4.873829 8.820935 10.747512 3.509327 7.912044 29 C 4.223920 7.475504 9.609639 3.509790 6.841007 30 C 5.069627 8.599502 10.651987 2.595179 7.922528 31 C 6.470769 9.730475 11.798599 1.159993 9.244010 32 H 3.327947 4.961070 5.978735 10.940127 2.140769 33 H 2.963639 2.720369 4.198930 9.368000 2.164684 34 H 3.990779 3.305019 3.917093 10.997447 2.197733 35 H 2.808371 5.334548 7.110474 9.347133 2.829927 36 H 4.068584 5.512331 6.830478 11.091607 2.771295 37 H 3.275032 6.411621 7.883650 10.194434 3.500352 38 H 3.769350 1.992635 4.082496 9.652574 1.934928 39 H 5.246926 3.540004 4.826440 11.463832 2.713404 40 H 7.577857 5.922432 5.387627 15.027211 4.725769 41 H 7.554733 5.218247 5.569374 13.929805 4.711392 42 H 6.374986 3.227743 2.152822 12.896826 3.924969 43 H 3.356717 7.350427 8.732392 7.730776 5.807822 44 H 7.161887 2.101101 2.150388 12.001366 4.923957 45 H 4.091006 8.430855 10.131140 5.633760 7.126027 46 H 2.472406 5.646688 7.817566 5.650009 4.744169 47 H 5.836495 9.801969 11.669102 3.492051 8.899934 48 H 4.856338 7.560011 9.748390 3.492512 7.153995 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900560 3.870909 2.495295 0.000000 16 C 3.166984 3.088382 1.393891 3.838013 4.492071 17 C 3.567044 3.638490 1.394848 3.628277 4.912628 18 C 3.672784 4.411545 5.890143 4.293268 2.217670 19 C 4.447796 4.387817 2.448942 4.861072 5.831810 20 C 4.744615 4.798031 2.438513 4.689412 6.168576 21 C 4.829762 2.528396 3.456392 6.032850 5.414018 22 C 3.915461 4.551060 6.181980 4.770537 2.436318 23 C 5.075500 5.073331 2.792495 5.193699 6.529358 24 C 4.941010 5.523364 7.021050 5.352719 3.585949 25 C 5.612395 3.475148 4.082743 6.531265 6.171750 26 C 6.160047 6.702876 8.326526 6.588482 4.722505 27 C 5.225864 5.710044 7.008854 5.442164 4.126440 28 C 7.353917 7.816498 9.424265 7.674045 5.972483 29 C 6.587247 6.980403 8.277330 6.710043 5.511134 30 C 7.538295 7.938123 9.403701 7.727691 6.302803 31 C 8.919002 9.261748 10.705432 9.041692 7.719909 32 H 1.093369 2.820465 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184149 2.624529 34 H 2.746417 1.088995 2.863247 4.224678 3.072345 35 H 2.167545 4.191449 3.541561 1.090542 2.755587 36 H 2.171109 4.245532 2.704406 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224470 2.424237 2.713674 3.780689 3.754838 39 H 3.754627 3.880244 2.130405 3.633760 4.938849 40 H 5.160705 5.067991 3.424296 5.641646 6.474509 41 H 5.625672 5.706037 3.422494 5.392162 7.024248 42 H 4.987944 2.864167 3.752778 6.272075 5.569089 43 H 4.950316 5.421679 7.181546 5.813786 3.495957 44 H 6.467530 4.458257 4.880722 7.254566 7.021152 45 H 6.338563 6.920606 8.607334 6.861668 4.845968 46 H 4.582871 5.062852 6.147755 4.727703 3.726420 47 H 8.289245 8.742239 10.415550 8.629913 6.866062 48 H 7.054413 7.379908 8.513120 7.064606 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796698 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512202 4.146596 6.838989 4.231644 4.779686 22 C 6.655546 7.280629 1.367524 8.010966 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900531 7.769767 1.475712 9.254051 9.142608 25 C 4.684394 4.172357 7.311608 5.295861 4.835211 26 C 9.124102 9.134301 2.510020 10.489378 10.501548 27 C 8.073699 7.529185 2.484021 9.380169 8.907310 28 C 10.313383 10.123054 3.780481 11.671352 11.503165 29 C 9.392481 8.694716 3.763646 10.680730 10.061190 30 C 10.434963 9.928164 4.269690 11.759686 11.305400 31 C 11.782695 11.147540 5.704853 13.092400 12.514312 32 H 2.751626 3.851083 4.310075 3.981717 4.821307 33 H 4.138235 4.472326 3.619663 5.461278 5.724293 34 H 2.923686 4.160108 4.698728 4.202658 5.157694 35 H 4.564427 3.834094 4.110045 5.586310 4.990232 36 H 3.375769 3.006455 5.356517 4.162732 3.855266 37 H 4.557372 4.631752 4.321672 5.525825 5.585501 38 H 3.997466 2.872398 4.913051 5.045470 4.186752 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413431 4.633224 7.090502 4.059965 5.146703 43 H 7.572832 8.317699 2.212357 8.917990 9.575037 44 H 5.568867 4.711393 8.037537 6.063867 5.265445 45 H 9.262024 9.535381 2.740327 10.627910 10.875471 46 H 7.296742 6.558379 2.673253 8.561048 7.928149 47 H 11.252746 11.158062 4.654798 12.618370 12.535890 48 H 9.717810 8.765432 4.630817 10.952213 10.099592 21 22 23 24 25 21 C 0.000000 22 C 6.887815 0.000000 23 C 4.793420 8.844269 0.000000 24 C 7.842917 2.537896 9.783397 0.000000 25 C 2.091282 7.716048 5.337622 8.015668 0.000000 26 C 8.968592 3.031573 11.090636 1.400532 9.218907 27 C 7.911791 3.763488 9.721583 1.400280 7.722730 28 C 9.999033 4.411665 12.189177 2.421699 10.037893 29 C 9.059563 4.946479 10.951929 2.422017 8.677962 30 C 10.040959 5.207937 12.127683 2.794163 9.793555 31 C 11.272948 6.619144 13.399378 4.229348 10.874126 32 H 4.832725 4.221107 4.846572 5.693976 5.970465 33 H 3.238961 3.841556 6.110553 4.617362 3.884532 34 H 2.644533 4.519192 5.146452 5.957273 4.136237 35 H 6.343415 4.880603 5.735331 4.918560 6.513546 36 H 6.019895 5.791774 4.337559 6.413331 6.495715 37 H 6.910560 4.657021 5.955679 5.393448 7.551915 38 H 3.704679 5.656238 5.087385 5.588681 3.184517 39 H 4.595920 7.261576 3.369160 7.389752 4.182951 40 H 4.722145 8.516181 2.161388 9.973688 6.026420 41 H 5.584124 9.420612 2.144251 9.811963 5.309035 42 H 1.080325 6.935562 4.875519 8.213548 3.150641 43 H 7.626834 1.079885 9.814519 2.942678 8.520633 44 H 3.135540 8.553142 5.900942 8.605740 1.080410 45 H 9.184283 2.744569 11.344297 2.162199 9.659367 46 H 7.222006 4.025508 8.807301 2.146580 6.913795 47 H 10.899177 5.074820 13.184700 3.404353 11.000440 48 H 9.326935 5.884772 11.093180 3.404988 8.707394 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803840 6.149328 8.073745 7.527795 8.391041 33 H 5.757494 4.828242 6.832125 6.066830 6.965439 34 H 7.023435 6.362526 8.230697 7.672610 8.517349 35 H 6.212372 4.762259 7.163733 5.942826 7.048789 36 H 7.669816 6.423037 8.738877 7.661715 8.736517 37 H 6.492506 5.654650 7.606949 6.901279 7.786402 38 H 6.948160 5.177794 7.789824 6.254135 7.489411 39 H 8.782790 6.971158 9.663790 8.044025 9.336556 40 H 11.151001 10.207374 12.381707 11.535193 12.558737 41 H 11.193706 9.449230 12.122566 10.524488 11.819395 42 H 9.270892 8.448435 10.383521 9.653821 10.558145 43 H 2.929468 4.299336 4.257898 5.300037 5.282890 44 H 9.812732 8.162262 10.524437 8.998389 10.153228 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279821 3.311402 0.000000 34 H 9.881651 2.593495 1.778245 0.000000 35 H 8.298135 3.058454 4.283801 4.731120 0.000000 36 H 10.024216 2.492585 4.743927 4.530574 1.775881 37 H 9.105299 2.474359 4.898117 4.856640 1.774419 38 H 8.656419 4.034875 2.572678 3.479113 3.481535 39 H 10.486961 4.307001 4.508512 4.617249 3.520166 40 H 13.918164 4.511761 6.141406 4.678059 6.461824 41 H 12.964748 5.797307 6.571437 6.157504 5.546190 42 H 11.838374 4.756445 3.632057 2.540606 6.742308 43 H 6.622804 5.156436 4.671916 5.293439 5.938706 44 H 11.138625 6.907506 4.774801 5.187903 7.120409 45 H 4.583630 6.828215 6.012147 7.076314 6.644640 46 H 4.597356 5.589824 4.283260 5.827563 3.960692 47 H 2.675805 8.947587 7.746684 9.088710 8.163808 48 H 2.675811 8.059965 6.517595 8.175676 6.188135 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152554 4.691476 2.393582 0.000000 40 H 4.970545 6.179390 6.022941 4.948347 0.000000 41 H 4.520244 6.286875 4.733700 2.493945 4.298062 42 H 6.245960 7.042928 4.522055 5.254030 4.318838 43 H 6.830354 5.623633 6.644724 8.319406 9.355930 44 H 7.183437 8.308054 3.708363 4.557547 6.825349 45 H 7.949722 6.655168 7.500099 9.294509 11.201767 46 H 5.631559 5.100215 4.219235 5.944301 9.440559 47 H 9.706802 8.492904 8.836086 10.724628 13.291466 48 H 7.932135 7.348994 6.309538 8.009288 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041861 0.000000 43 H 10.463816 7.606616 0.000000 44 H 5.539626 4.166563 9.360711 0.000000 45 H 11.637222 9.364682 2.295268 10.334920 0.000000 46 H 8.426099 7.827901 4.765970 7.323250 4.294920 47 H 13.175585 11.237063 4.714671 11.497239 2.454834 48 H 10.460054 10.014766 6.315968 8.904611 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294150907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872982033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000610 -0.000003553 -0.000002267 2 9 0.000000394 -0.000002256 -0.000000355 3 9 -0.000000286 0.000002030 0.000000491 4 8 -0.000000257 0.000001678 0.000000663 5 7 0.000000314 -0.000000857 0.000003168 6 7 0.000000119 -0.000000391 -0.000001683 7 7 -0.000000067 0.000000564 0.000004219 8 7 0.000000214 -0.000000718 0.000005684 9 7 -0.000000388 0.000001978 -0.000000506 10 6 -0.000000054 0.000000217 0.000000122 11 6 -0.000000016 -0.000000365 -0.000001788 12 6 0.000000231 -0.000001313 0.000001541 13 6 -0.000000057 0.000000692 0.000000254 14 6 -0.000000245 0.000001161 -0.000003039 15 6 0.000000129 -0.000001208 -0.000001838 16 6 0.000000037 -0.000000574 -0.000000031 17 6 -0.000000391 0.000002342 0.000000570 18 6 0.000000261 -0.000001531 -0.000001776 19 6 0.000000070 -0.000000144 0.000000086 20 6 -0.000000486 0.000002865 0.000000678 21 6 0.000000320 -0.000001710 0.000004221 22 6 0.000000482 -0.000003243 -0.000002212 23 6 -0.000000343 0.000001576 0.000000295 24 6 0.000000088 -0.000000800 -0.000001563 25 6 0.000000088 0.000000577 0.000005486 26 6 0.000000199 -0.000001839 -0.000002033 27 6 -0.000000175 0.000000876 -0.000000737 28 6 0.000000163 -0.000001116 -0.000001692 29 6 -0.000000416 0.000001649 -0.000000637 30 6 -0.000000182 0.000000606 -0.000000959 31 6 -0.000000050 0.000001356 -0.000000920 32 1 0.000000174 -0.000001396 -0.000002143 33 1 0.000000314 -0.000001522 0.000001592 34 1 0.000000489 -0.000002562 0.000001110 35 1 -0.000000424 0.000002170 -0.000002732 36 1 -0.000000354 0.000001737 -0.000003042 37 1 -0.000000210 0.000000702 -0.000004425 38 1 -0.000000317 0.000001770 0.000001895 39 1 -0.000000581 0.000003374 0.000000786 40 1 0.000000179 -0.000001136 -0.000000194 41 1 -0.000000697 0.000004201 0.000000954 42 1 0.000000594 -0.000002861 0.000003744 43 1 0.000000695 -0.000004354 -0.000002315 44 1 -0.000000150 0.000001641 0.000006560 45 1 0.000000485 -0.000003082 -0.000002638 46 1 -0.000000295 0.000001657 -0.000000456 47 1 0.000000290 -0.000001835 -0.000002146 48 1 -0.000000498 0.000002948 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000053 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 138 139 219 DE= -2.96D-11 DEPred=-4.02D-12 R= 7.35D+00 Trust test= 7.35D+00 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00374 0.00472 0.00602 0.00701 Eigenvalues --- 0.01016 0.01077 0.01199 0.01562 0.01747 Eigenvalues --- 0.01837 0.01913 0.02010 0.02105 0.02120 Eigenvalues --- 0.02152 0.02167 0.02201 0.02205 0.02214 Eigenvalues --- 0.02235 0.02252 0.02261 0.02274 0.02284 Eigenvalues --- 0.02301 0.02332 0.02357 0.02418 0.02491 Eigenvalues --- 0.02558 0.02758 0.03963 0.04100 0.04815 Eigenvalues --- 0.04974 0.05315 0.05557 0.05613 0.05669 Eigenvalues --- 0.05845 0.06430 0.06885 0.07099 0.07168 Eigenvalues --- 0.08302 0.08467 0.08586 0.09368 0.12405 Eigenvalues --- 0.14544 0.15384 0.15732 0.15878 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16013 0.16020 Eigenvalues --- 0.16050 0.16099 0.16225 0.16595 0.17357 Eigenvalues --- 0.19010 0.19546 0.21918 0.22094 0.22525 Eigenvalues --- 0.22922 0.23201 0.23394 0.23979 0.24374 Eigenvalues --- 0.24669 0.24871 0.25033 0.25083 0.25313 Eigenvalues --- 0.25866 0.26411 0.26701 0.27578 0.28808 Eigenvalues --- 0.29286 0.29814 0.30532 0.31895 0.32446 Eigenvalues --- 0.32844 0.33869 0.34511 0.34555 0.34623 Eigenvalues --- 0.34680 0.34986 0.35072 0.35345 0.35481 Eigenvalues --- 0.35508 0.35557 0.35636 0.35657 0.35723 Eigenvalues --- 0.35802 0.36061 0.36104 0.36447 0.37944 Eigenvalues --- 0.39801 0.40913 0.42212 0.42626 0.43186 Eigenvalues --- 0.43912 0.44119 0.45965 0.46703 0.46787 Eigenvalues --- 0.46962 0.47436 0.47654 0.47796 0.48218 Eigenvalues --- 0.49111 0.50371 0.51099 0.52403 0.52691 Eigenvalues --- 0.53816 0.54966 0.56311 0.61062 0.63341 Eigenvalues --- 0.66623 0.74773 1.30775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.64361036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05741259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 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2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84314 -0.00000 0.00000 -0.00000 -0.00000 -2.84315 D6 -0.75739 0.00000 0.00000 -0.00001 -0.00001 -0.75740 D7 1.35580 -0.00000 0.00000 -0.00000 -0.00000 1.35579 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.033788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701386 2.596184 2 9 0 -3.549683 -0.999775 1.766545 3 9 0 -6.991874 -0.956820 -1.398942 4 8 0 -0.814829 0.236445 -1.265665 5 7 0 -2.119143 2.019121 0.700661 6 7 0 1.555761 -1.052711 0.249864 7 7 0 -1.848879 2.725752 -0.421611 8 7 0 -3.658716 3.572145 0.623472 9 7 0 8.633111 0.990427 -1.670446 10 6 0 -1.514143 -0.222389 -0.134596 11 6 0 -0.878725 -1.580880 0.288816 12 6 0 -1.367152 0.817503 1.004005 13 6 0 -2.998761 -0.433026 -0.467688 14 6 0 -0.818965 -2.561887 -0.886560 15 6 0 0.489492 -1.408437 0.897812 16 6 0 -3.943043 -0.806061 0.487356 17 6 0 -3.470917 -0.247511 -1.767016 18 6 0 2.659015 -0.984301 1.074834 19 6 0 -5.286142 -0.988359 0.208188 20 6 0 -4.810079 -0.419800 -2.100262 21 6 0 -3.203744 2.529756 1.300492 22 6 0 2.417580 -1.300435 2.383227 23 6 0 -5.695406 -0.787320 -1.100625 24 6 0 3.954059 -0.573992 0.498438 25 6 0 -2.799213 3.644579 -0.422002 26 6 0 5.152251 -0.726585 1.207339 27 6 0 3.990480 -0.016997 -0.785779 28 6 0 6.357674 -0.323858 0.655583 29 6 0 5.190506 0.387231 -1.349105 30 6 0 6.379722 0.236173 -0.627232 31 6 0 7.625914 0.653023 -1.204295 32 1 0 -1.530221 -1.997655 1.061673 33 1 0 -0.312996 1.081577 1.107487 34 1 0 -1.735167 0.429375 1.952600 35 1 0 -0.160332 -2.178908 -1.666823 36 1 0 -1.815118 -2.714667 -1.308498 37 1 0 -0.436421 -3.527107 -0.546689 38 1 0 -1.012695 1.183254 -1.366125 39 1 0 -2.758109 0.033283 -2.532456 40 1 0 -5.983046 -1.274793 0.985335 41 1 0 -5.163986 -0.273353 -3.113396 42 1 0 -3.613101 2.120642 2.212717 43 1 0 3.102496 -1.307268 3.218088 44 1 0 -2.866833 4.390547 -1.200620 45 1 0 5.152771 -1.174237 2.194876 46 1 0 3.064191 0.097146 -1.336095 47 1 0 7.280684 -0.446795 1.210483 48 1 0 5.210156 0.820153 -2.342781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599910 4.266376 6.292657 0.000000 5 N 5.073753 3.506606 6.083425 2.957297 0.000000 6 N 2.560114 5.326227 8.705735 3.094907 4.810852 7 N 5.960661 4.643309 6.400540 2.824595 1.353463 8 N 7.159252 4.713912 5.975920 4.773199 2.188179 9 N 9.348038 12.813832 15.748195 9.486617 11.058541 10 C 3.851076 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107311 6.372485 2.392313 3.829917 12 C 3.663079 2.940648 6.368664 2.407092 1.449619 13 C 5.014802 2.369919 4.133588 2.419611 2.855134 14 C 3.920861 4.115335 6.398717 2.823898 5.019499 15 C 1.745048 4.151703 7.838997 3.014552 4.311844 16 C 5.234243 1.352251 3.588344 3.734384 3.369535 17 C 6.251307 3.613608 3.610504 2.745973 3.613079 18 C 2.534346 6.247130 9.962930 4.362997 5.656089 19 C 6.542570 2.333216 2.343797 4.864671 4.395150 20 C 7.400019 4.108183 2.353820 4.133913 4.586353 21 C 5.942883 3.576936 5.813182 4.189433 1.340487 22 C 1.715562 6.006573 10.146955 5.111250 5.867907 23 C 7.497683 3.587469 1.341101 4.989526 4.889826 24 C 3.981616 7.622043 11.115757 5.148899 6.606732 25 C 7.097846 5.188735 6.301245 4.032979 2.089253 26 C 4.705643 8.724162 12.422781 6.530637 7.789018 27 C 4.968935 8.020865 11.039535 4.835857 6.609294 28 C 6.079629 9.992338 13.521544 7.446471 8.794772 29 C 6.287197 9.382002 12.256400 6.007807 7.765022 30 C 6.759445 10.288383 13.446871 7.222822 8.784811 31 C 8.190483 11.681250 14.707454 8.451239 10.023034 32 H 2.775281 2.360262 6.080100 3.304465 4.075739 33 H 3.334555 3.904169 7.419209 2.568644 2.075250 34 H 3.346054 2.317231 6.386497 3.352831 2.059632 35 H 4.387953 4.966495 6.945158 2.534408 5.202439 36 H 4.787578 3.924979 5.467816 3.116324 5.151495 37 H 3.827526 4.629348 7.092720 3.850252 5.928581 38 H 5.212942 4.584272 6.350715 0.972466 2.488876 39 H 6.458444 4.491683 4.493320 2.328599 3.847710 40 H 6.948984 2.570444 2.608374 5.836207 5.085337 41 H 8.352836 5.191097 2.597624 4.752807 5.391988 42 H 5.822952 3.152791 5.825029 4.845582 2.128034 43 H 2.452447 6.815645 11.105679 6.150815 6.683399 44 H 8.043902 6.190793 6.756451 4.633736 3.130107 45 H 4.439308 8.714736 12.667091 7.041137 8.081519 46 H 4.898182 7.387350 10.111342 3.882159 5.891461 47 H 6.780268 10.858722 14.518097 8.493259 9.731259 48 H 7.108244 9.845480 12.366810 6.148279 8.026125 6 7 8 9 10 6 N 0.000000 7 N 5.130228 0.000000 8 N 6.979947 2.254793 0.000000 9 N 7.612548 10.697806 12.767785 0.000000 10 C 3.203366 2.980932 4.424065 10.334240 0.000000 11 C 2.491426 4.471352 5.864641 10.046161 1.558375 12 C 3.551035 2.430197 3.603349 10.353156 1.548997 13 C 4.652157 3.361879 4.203281 11.780207 1.536037 14 C 3.034534 5.407035 6.926091 10.127939 2.553816 15 C 1.297424 4.929541 6.487611 8.869556 2.546984 16 C 5.509455 4.205407 4.389540 12.885772 2.574307 17 C 5.475732 3.644368 4.509931 12.167551 2.548409 18 C 1.379284 6.027018 7.802478 6.864833 4.411176 19 C 6.842333 5.099612 4.859956 14.184163 3.864220 20 C 6.815247 4.634768 4.967896 13.523788 3.842657 21 C 6.049032 2.199934 1.323606 12.300697 3.533912 22 C 2.314160 6.502304 7.984995 7.766153 4.791665 23 C 7.380629 5.253428 5.111316 14.449619 4.328432 24 C 2.458209 6.738612 8.669512 5.389341 5.515939 25 C 6.440632 1.321884 1.355363 11.802591 4.085027 26 C 3.736021 7.974204 9.821055 4.831787 6.818783 27 C 2.841322 6.461687 8.566104 4.832346 5.546809 28 C 4.873828 8.820883 10.747462 3.509326 7.912027 29 C 4.223920 7.475417 9.609551 3.509791 6.840978 30 C 5.069627 8.599428 10.651911 2.595179 7.922504 31 C 6.470769 9.730390 11.798512 1.159993 9.243984 32 H 3.327949 4.961074 5.978728 10.940129 2.140769 33 H 2.963605 2.720365 4.198934 9.367926 2.164682 34 H 3.990752 3.305020 3.917095 10.997383 2.197734 35 H 2.808378 5.334551 7.110468 9.347157 2.829928 36 H 4.068589 5.512338 6.830474 11.091629 2.771297 37 H 3.275045 6.411624 7.883644 10.194476 3.500353 38 H 3.769340 1.992639 4.082490 9.652531 1.934927 39 H 5.246920 3.540023 4.826440 11.463816 2.713403 40 H 7.577853 5.922432 5.387603 15.027190 4.725770 41 H 7.554728 5.218264 5.569369 13.929793 4.711391 42 H 6.374959 3.227742 2.152822 12.896745 3.924958 43 H 3.356717 7.350427 8.732394 7.730774 5.807823 44 H 7.161864 2.101101 2.150388 12.001260 4.923957 45 H 4.091005 8.430837 10.131129 5.633759 7.126022 46 H 2.472407 5.646601 7.817480 5.650010 4.744137 47 H 5.836494 9.801923 11.669059 3.492050 8.899920 48 H 4.856339 7.559905 9.748282 3.492513 7.153961 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075551 0.000000 15 C 1.507525 2.900554 3.870907 2.495293 0.000000 16 C 3.166987 3.088382 1.393891 3.838025 4.492071 17 C 3.567040 3.638494 1.394848 3.628276 4.912626 18 C 3.672783 4.411523 5.890136 4.293272 2.217670 19 C 4.447798 4.387818 2.448942 4.861084 5.831809 20 C 4.744612 4.798035 2.438513 4.689414 6.168574 21 C 4.829755 2.528396 3.456380 6.032844 5.414010 22 C 3.915461 4.551056 6.181978 4.770533 2.436318 23 C 5.075500 5.073334 2.792495 5.193707 6.529357 24 C 4.941009 5.523327 7.021038 5.352729 3.585948 25 C 5.612393 3.475148 4.082741 6.531265 6.171746 26 C 6.160047 6.702847 8.326517 6.588487 4.722505 27 C 5.225863 5.709985 7.008833 5.442185 4.126439 28 C 7.353917 7.816459 9.424252 7.674055 5.972483 29 C 6.587246 6.980339 8.277307 6.710066 5.511134 30 C 7.538294 7.938069 9.403681 7.727709 6.302802 31 C 8.919001 9.261688 10.705410 9.041713 7.719909 32 H 1.093370 2.820467 2.635075 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184144 2.624523 34 H 2.746416 1.088995 2.863250 4.224679 3.072334 35 H 2.167545 4.191446 3.541568 1.090542 2.755585 36 H 2.171109 4.245536 2.704414 1.092563 3.447502 37 H 2.163677 4.706012 4.018104 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780687 3.754842 39 H 3.754622 3.880248 2.130405 3.633754 4.938847 40 H 5.160709 5.067991 3.424296 5.641661 6.474509 41 H 5.625667 5.706042 3.422494 5.392161 7.024245 42 H 4.987933 2.864165 3.752760 6.272064 5.569079 43 H 4.950316 5.421676 7.181545 5.813782 3.495956 44 H 6.467529 4.458257 4.880723 7.254567 7.021150 45 H 6.338563 6.920592 8.607329 6.861666 4.845968 46 H 4.582869 5.062784 6.147731 4.727731 3.726418 47 H 8.289245 8.742205 10.415538 8.629920 6.866063 48 H 7.054412 7.379834 8.513092 7.064635 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630541 6.796692 0.000000 19 C 1.383865 2.783043 7.992285 0.000000 20 C 2.756214 1.390717 8.135555 2.424631 0.000000 21 C 3.512184 4.146589 6.838966 4.231624 4.779678 22 C 6.655543 7.280628 1.367524 8.010962 8.550804 23 C 2.364912 2.384077 8.635264 1.385968 1.384972 24 C 7.900519 7.769758 1.475712 9.254041 9.142600 25 C 4.684386 4.172363 7.311586 5.295854 4.835216 26 C 9.124093 9.134293 2.510020 10.489370 10.501541 27 C 8.073678 7.529170 2.484020 9.380151 8.907298 28 C 10.313370 10.123043 3.780481 11.671340 11.503156 29 C 9.392457 8.694698 3.763646 10.680710 10.061175 30 C 10.434943 9.928149 4.269690 11.759668 11.305387 31 C 11.782673 11.147522 5.704853 13.092381 12.514297 32 H 2.751627 3.851076 4.310076 3.981716 4.821300 33 H 4.138235 4.472326 3.619636 5.461278 5.724294 34 H 2.923690 4.160114 4.698700 4.202662 5.157701 35 H 4.564438 3.834097 4.110047 5.586323 4.990238 36 H 3.375786 3.006454 5.356520 4.162750 3.855269 37 H 4.557383 4.631750 4.321681 5.525838 5.585502 38 H 3.997462 2.872395 4.913046 5.045465 4.186749 39 H 3.350795 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647405 1.082440 3.409952 41 H 3.839256 2.163306 8.902026 3.399864 1.083115 42 H 3.413404 4.633210 7.090478 4.059937 5.146687 43 H 7.572829 8.317698 2.212357 8.917985 9.575035 44 H 5.568862 4.711401 8.037516 6.063862 5.265453 45 H 9.262020 9.535376 2.740327 10.627907 10.875467 46 H 7.296717 6.558362 2.673251 8.561027 7.928134 47 H 11.252735 11.158052 4.654798 12.618360 12.535881 48 H 9.717782 8.765411 4.630817 10.952188 10.099575 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793406 8.844267 0.000000 24 C 7.842875 2.537896 9.783389 0.000000 25 C 2.091282 7.716048 5.337621 8.015624 0.000000 26 C 8.968561 3.031574 11.090629 1.400531 9.218872 27 C 7.911721 3.763486 9.721569 1.400280 7.722655 28 C 9.998987 4.411666 12.189167 2.421699 10.037841 29 C 9.059482 4.946477 10.951913 2.422017 8.677870 30 C 10.040890 5.207936 12.127669 2.794162 9.793477 31 C 11.272869 6.619143 13.399362 4.229348 10.874035 32 H 4.832719 4.221108 4.846567 5.693977 5.970464 33 H 3.238966 3.841554 6.110555 4.617316 3.884532 34 H 2.644535 4.519180 5.146458 5.957233 4.136238 35 H 6.343409 4.880599 5.735342 4.918570 6.513545 36 H 6.019891 5.791771 4.337570 6.413339 6.495716 37 H 6.910553 4.657016 5.955687 5.393468 7.551914 38 H 3.704674 5.656247 5.087380 5.588663 3.184515 39 H 4.595918 7.261577 3.369160 7.389744 4.182961 40 H 4.722123 8.516177 2.161388 9.973678 6.026409 41 H 5.584119 9.420610 2.144251 9.811956 5.309044 42 H 1.080325 6.935557 4.875498 8.213508 3.150642 43 H 7.626834 1.079885 9.814516 2.942677 8.520635 44 H 3.135540 8.553142 5.900943 8.605696 1.080410 45 H 9.184271 2.744572 11.344293 2.162199 9.659352 46 H 7.221924 4.025505 8.807285 2.146579 6.913707 47 H 10.899137 5.074822 13.184692 3.404353 11.000394 48 H 9.326837 5.884770 11.093160 3.404988 8.707282 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149327 8.073747 7.527795 8.391042 33 H 5.757459 4.828170 6.832078 6.066753 6.965373 34 H 7.023402 6.362468 8.230655 7.672547 8.517293 35 H 6.212374 4.762283 7.163741 5.942851 7.048807 36 H 7.669820 6.423054 8.738885 7.661735 8.736532 37 H 6.492518 5.654687 7.606970 6.901320 7.786435 38 H 6.948147 5.177756 7.789802 6.254090 7.489376 39 H 8.782782 6.971145 9.663780 8.044009 9.336541 40 H 11.150994 10.207356 12.381696 11.535172 12.558719 41 H 11.193700 9.449220 12.122558 10.524476 11.819383 42 H 9.270861 8.448368 10.383477 9.653744 10.558079 43 H 2.929471 4.299334 4.257900 5.300035 5.282888 44 H 9.812696 8.162185 10.524382 8.998294 10.153146 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279751 3.311406 0.000000 34 H 9.881591 2.593498 1.778245 0.000000 35 H 8.298156 3.058454 4.283791 4.731118 0.000000 36 H 10.024235 2.492586 4.743925 4.530580 1.775881 37 H 9.105337 2.474359 4.898112 4.856639 1.774419 38 H 8.656379 4.034875 2.572678 3.479114 3.481533 39 H 10.486946 4.306993 4.508513 4.617254 3.520164 40 H 13.918145 4.511764 6.141407 4.678063 6.461839 41 H 12.964736 5.797298 6.571438 6.157512 5.546194 42 H 11.838299 4.756434 3.632063 2.540606 6.742297 43 H 6.622803 5.156436 4.671917 5.293427 5.938701 44 H 11.138529 6.907505 4.774800 5.187904 7.120409 45 H 4.583631 6.828217 6.012131 7.076296 6.644633 46 H 4.597357 5.589821 4.283174 5.827497 3.960726 47 H 2.675805 8.947590 7.746645 9.088673 8.163812 48 H 2.675812 8.059965 6.517506 8.175605 6.188168 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152545 4.691469 2.393582 0.000000 40 H 4.970566 6.179407 6.022935 4.948347 0.000000 41 H 4.520242 6.286872 4.733696 2.493945 4.298062 42 H 6.245951 7.042917 4.522048 5.254022 4.318806 43 H 6.830350 5.623626 6.644735 8.319407 9.355925 44 H 7.183440 8.308054 3.708362 4.557560 6.825339 45 H 7.949719 6.655167 7.500097 9.294504 11.201765 46 H 5.631582 5.100260 4.219186 5.944286 9.440537 47 H 9.706809 8.492920 8.836068 10.724618 13.291457 48 H 7.932161 7.349043 6.309482 8.009269 11.863934 41 42 43 44 45 41 H 0.000000 42 H 6.041849 0.000000 43 H 10.463814 7.606614 0.000000 44 H 5.539638 4.166564 9.360714 0.000000 45 H 11.637217 9.364670 2.295275 10.334905 0.000000 46 H 8.426088 7.827823 4.765966 7.323161 4.294920 47 H 13.175577 11.237026 4.714674 11.497190 2.454835 48 H 10.460039 10.014673 6.315965 8.904492 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627185 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9310999905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8889830467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3365 3147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1330 231. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000391 -0.000003333 -0.000002423 2 9 0.000000377 -0.000002252 -0.000000439 3 9 -0.000000467 0.000001968 0.000000406 4 8 -0.000000266 0.000001637 0.000000494 5 7 -0.000000124 -0.000000901 0.000003318 6 7 -0.000000087 -0.000000368 -0.000001414 7 7 0.000000154 0.000000553 0.000003816 8 7 0.000000454 -0.000000913 0.000005638 9 7 -0.000000418 0.000001827 -0.000000596 10 6 0.000000008 0.000000074 0.000000407 11 6 0.000000137 -0.000000458 -0.000001740 12 6 0.000000327 -0.000001316 0.000001401 13 6 -0.000000178 0.000000670 0.000000041 14 6 -0.000000325 0.000001144 -0.000003166 15 6 0.000000263 -0.000001277 -0.000001828 16 6 0.000000279 -0.000000563 0.000000172 17 6 -0.000000476 0.000002492 0.000000532 18 6 0.000000186 -0.000001491 -0.000001819 19 6 -0.000000203 -0.000000171 -0.000000173 20 6 -0.000000476 0.000002843 0.000000681 21 6 0.000000476 -0.000001580 0.000004284 22 6 0.000000651 -0.000003291 -0.000002075 23 6 -0.000000025 0.000001598 0.000000557 24 6 0.000000176 -0.000000854 -0.000001517 25 6 -0.000000112 0.000000576 0.000005806 26 6 0.000000369 -0.000001645 -0.000002062 27 6 -0.000000196 0.000000964 -0.000000986 28 6 0.000000000 -0.000001094 -0.000001809 29 6 -0.000000145 0.000001510 -0.000000372 30 6 -0.000000074 0.000000653 -0.000001213 31 6 -0.000000303 0.000001404 -0.000000622 32 1 0.000000224 -0.000001396 -0.000002166 33 1 0.000000289 -0.000001406 0.000001661 34 1 0.000000385 -0.000002552 0.000001048 35 1 -0.000000458 0.000002167 -0.000002673 36 1 -0.000000406 0.000001751 -0.000003053 37 1 -0.000000224 0.000000702 -0.000004451 38 1 -0.000000185 0.000001916 0.000001928 39 1 -0.000000562 0.000003355 0.000000823 40 1 0.000000250 -0.000001202 -0.000000159 41 1 -0.000000742 0.000004227 0.000000947 42 1 0.000000494 -0.000002784 0.000003742 43 1 0.000000765 -0.000004380 -0.000002334 44 1 -0.000000148 0.000001597 0.000006552 45 1 0.000000470 -0.000003094 -0.000002569 46 1 -0.000000286 0.000001640 -0.000000445 47 1 0.000000287 -0.000001852 -0.000002130 48 1 -0.000000525 0.000002903 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000066 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 138 139 220 DE= 4.27D-11 DEPred=-2.03D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00406 0.00471 0.00616 0.00705 Eigenvalues --- 0.01019 0.01087 0.01199 0.01565 0.01761 Eigenvalues --- 0.01839 0.01915 0.02009 0.02105 0.02120 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02237 0.02252 0.02261 0.02274 0.02284 Eigenvalues --- 0.02301 0.02333 0.02357 0.02419 0.02493 Eigenvalues --- 0.02557 0.02757 0.03972 0.04101 0.04821 Eigenvalues --- 0.04984 0.05315 0.05557 0.05613 0.05671 Eigenvalues --- 0.05848 0.06442 0.06902 0.07092 0.07176 Eigenvalues --- 0.08338 0.08485 0.08600 0.09368 0.12437 Eigenvalues --- 0.14551 0.15385 0.15733 0.15883 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16013 0.16020 Eigenvalues --- 0.16050 0.16100 0.16230 0.16591 0.17359 Eigenvalues --- 0.19004 0.19551 0.21917 0.22095 0.22525 Eigenvalues --- 0.22922 0.23208 0.23393 0.23991 0.24368 Eigenvalues --- 0.24673 0.24871 0.25034 0.25090 0.25321 Eigenvalues --- 0.25866 0.26422 0.26701 0.27574 0.28823 Eigenvalues --- 0.29284 0.29827 0.30542 0.31894 0.32449 Eigenvalues --- 0.32847 0.33872 0.34511 0.34556 0.34623 Eigenvalues --- 0.34681 0.34987 0.35075 0.35347 0.35483 Eigenvalues --- 0.35512 0.35559 0.35636 0.35658 0.35724 Eigenvalues --- 0.35804 0.36062 0.36105 0.36448 0.37955 Eigenvalues --- 0.39802 0.40914 0.42219 0.42627 0.43185 Eigenvalues --- 0.43913 0.44122 0.45966 0.46698 0.46779 Eigenvalues --- 0.46966 0.47433 0.47654 0.47795 0.48209 Eigenvalues --- 0.49118 0.50375 0.51055 0.52412 0.52676 Eigenvalues --- 0.53810 0.54969 0.56312 0.61087 0.63315 Eigenvalues --- 0.66595 0.75476 1.30916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-7.09366772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06251432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 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 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.744096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701345 2.596188 2 9 0 -3.549685 -0.999800 1.766535 3 9 0 -6.991867 -0.956853 -1.398962 4 8 0 -0.814832 0.236471 -1.265656 5 7 0 -2.119174 2.019124 0.700674 6 7 0 1.555768 -1.052695 0.249863 7 7 0 -1.848920 2.725757 -0.421599 8 7 0 -3.658747 3.572149 0.623503 9 7 0 8.633139 0.990351 -1.670466 10 6 0 -1.514147 -0.222375 -0.134592 11 6 0 -0.878719 -1.580864 0.288814 12 6 0 -1.367172 0.817512 1.004015 13 6 0 -2.998762 -0.433025 -0.467692 14 6 0 -0.818953 -2.561865 -0.886566 15 6 0 0.489497 -1.408413 0.897812 16 6 0 -3.943043 -0.806078 0.487346 17 6 0 -3.470916 -0.247501 -1.767019 18 6 0 2.659020 -0.984281 1.074835 19 6 0 -5.286140 -0.988388 0.208173 20 6 0 -4.810076 -0.419801 -2.100270 21 6 0 -3.203768 2.529759 1.300518 22 6 0 2.417582 -1.300402 2.383230 23 6 0 -5.695402 -0.787341 -1.100640 24 6 0 3.954069 -0.573988 0.498437 25 6 0 -2.799254 3.644584 -0.421979 26 6 0 5.152257 -0.726573 1.207346 27 6 0 3.990498 -0.017019 -0.785792 28 6 0 6.357685 -0.323866 0.655586 29 6 0 5.190529 0.387190 -1.349121 30 6 0 6.379742 0.236139 -0.627241 31 6 0 7.625938 0.652967 -1.204308 32 1 0 -1.530211 -1.997647 1.061670 33 1 0 -0.313019 1.081596 1.107505 34 1 0 -1.735190 0.429375 1.952605 35 1 0 -0.160322 -2.178878 -1.666828 36 1 0 -1.815105 -2.714648 -1.308505 37 1 0 -0.436403 -3.527083 -0.546701 38 1 0 -1.012705 1.183279 -1.366110 39 1 0 -2.758109 0.033307 -2.532455 40 1 0 -5.983042 -1.274838 0.985315 41 1 0 -5.163983 -0.273349 -3.113403 42 1 0 -3.613116 2.120644 2.212746 43 1 0 3.102497 -1.307232 3.218093 44 1 0 -2.866882 4.390552 -1.200596 45 1 0 5.152771 -1.174205 2.194891 46 1 0 3.064212 0.097119 -1.336113 47 1 0 7.280692 -0.446798 1.210491 48 1 0 5.210186 0.820092 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073739 3.506612 6.083424 2.957298 0.000000 6 N 2.560114 5.326231 8.705738 3.094914 4.810873 7 N 5.960649 4.643308 6.400528 2.824591 1.353464 8 N 7.159236 4.713930 5.975944 4.773208 2.188179 9 N 9.348039 12.813854 15.748210 9.486641 11.058612 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107306 6.372484 2.392313 3.829917 12 C 3.663066 2.940650 6.368662 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855133 14 C 3.920869 4.115324 6.398709 2.823899 5.019498 15 C 1.745048 4.151702 7.838997 3.014550 4.311848 16 C 5.234238 1.352251 3.588345 3.734384 3.369536 17 C 6.251304 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247136 9.962934 4.363002 5.656110 19 C 6.542567 2.333216 2.343797 4.864672 4.395151 20 C 7.400017 4.108183 2.353820 4.133914 4.586349 21 C 5.942867 3.576957 5.813205 4.189443 1.340487 22 C 1.715562 6.006575 10.146956 5.111247 5.867913 23 C 7.497680 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622054 11.115764 5.148911 6.606770 25 C 7.097832 5.188742 6.301248 4.032983 2.089253 26 C 4.705642 8.724170 12.422786 6.530647 7.789049 27 C 4.968936 8.020884 11.039547 4.835879 6.609353 28 C 6.079628 9.992350 13.521552 7.446486 8.794815 29 C 6.287199 9.382025 12.256415 6.007832 7.765090 30 C 6.759446 10.288402 13.446884 7.222844 8.784871 31 C 8.190483 11.681271 14.707469 8.451263 10.023101 32 H 2.775280 2.360255 6.080102 3.304466 4.075738 33 H 3.334538 3.904169 7.419209 2.568647 2.075251 34 H 3.346044 2.317230 6.386492 3.352831 2.059631 35 H 4.387960 4.966486 6.945149 2.534410 5.202440 36 H 4.787584 3.924963 5.467804 3.116325 5.151490 37 H 3.827541 4.629335 7.092710 3.850253 5.928581 38 H 5.212929 4.584274 6.350719 0.972466 2.488876 39 H 6.458441 4.491683 4.493320 2.328601 3.847704 40 H 6.948980 2.570443 2.608375 5.836207 5.085340 41 H 8.352835 5.191097 2.597624 4.752809 5.391983 42 H 5.822937 3.152824 5.825064 4.845594 2.128035 43 H 2.452448 6.815648 11.105681 6.150812 6.683404 44 H 8.043887 6.190798 6.756448 4.633739 3.130106 45 H 4.439306 8.714737 12.667093 7.041142 8.081536 46 H 4.898185 7.387374 10.111357 3.882186 5.891527 47 H 6.780267 10.858732 14.518104 8.493273 9.731298 48 H 7.108246 9.845507 12.366829 6.148309 8.026204 6 7 8 9 10 6 N 0.000000 7 N 5.130250 0.000000 8 N 6.979968 2.254793 0.000000 9 N 7.612547 10.697890 12.767867 0.000000 10 C 3.203376 2.980928 4.424074 10.334264 0.000000 11 C 2.491427 4.471349 5.864649 10.046161 1.558375 12 C 3.551056 2.430197 3.603350 10.353209 1.548997 13 C 4.652163 3.361869 4.203296 11.780229 1.536038 14 C 3.034529 5.407030 6.926100 10.127920 2.553815 15 C 1.297424 4.929544 6.487616 8.869556 2.546985 16 C 5.509460 4.205401 4.389560 12.885793 2.574307 17 C 5.475738 3.644351 4.509945 12.167570 2.548410 18 C 1.379284 6.027041 7.802495 6.864834 4.411184 19 C 6.842337 5.099605 4.859980 14.184181 3.864220 20 C 6.815252 4.634752 4.967914 13.523805 3.842658 21 C 6.049052 2.199935 1.323605 12.300767 3.533922 22 C 2.314160 6.502312 7.984996 7.766154 4.791666 23 C 7.380632 5.253416 5.111339 14.449635 4.328432 24 C 2.458210 6.738654 8.669547 5.389340 5.515953 25 C 6.440653 1.321884 1.355362 11.802681 4.085029 26 C 3.736022 7.974241 9.821083 4.831787 6.818794 27 C 2.841323 6.461753 8.566165 4.832345 5.546832 28 C 4.873828 8.820934 10.747505 3.509327 7.912042 29 C 4.223921 7.475495 9.609625 3.509790 6.841004 30 C 5.069628 8.599497 10.651975 2.595179 7.922526 31 C 6.470770 9.730469 11.798586 1.159993 9.244007 32 H 3.327948 4.961069 5.978735 10.940127 2.140769 33 H 2.963632 2.720371 4.198929 9.367988 2.164683 34 H 3.990772 3.305019 3.917093 10.997435 2.197733 35 H 2.808373 5.334548 7.110478 9.347138 2.829928 36 H 4.068586 5.512327 6.830481 11.091611 2.771294 37 H 3.275036 6.411620 7.883652 10.194443 3.500352 38 H 3.769351 1.992635 4.082499 9.652572 1.934928 39 H 5.246926 3.540004 4.826450 11.463834 2.713404 40 H 7.577856 5.922427 5.387629 15.027208 4.725769 41 H 7.554733 5.218246 5.569385 13.929809 4.711392 42 H 6.374979 3.227743 2.152822 12.896808 3.924972 43 H 3.356717 7.350434 8.732392 7.730776 5.807823 44 H 7.161886 2.101101 2.150388 12.001359 4.923957 45 H 4.091006 8.430860 10.131139 5.633760 7.126028 46 H 2.472407 5.646675 7.817551 5.650009 4.744165 47 H 5.836495 9.801971 11.669096 3.492051 8.899933 48 H 4.856339 7.559997 9.748372 3.492512 7.153991 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900558 3.870908 2.495295 0.000000 16 C 3.166985 3.088382 1.393891 3.838015 4.492071 17 C 3.567042 3.638492 1.394848 3.628276 4.912628 18 C 3.672784 4.411541 5.890142 4.293270 2.217670 19 C 4.447796 4.387818 2.448942 4.861074 5.831809 20 C 4.744614 4.798033 2.438513 4.689411 6.168575 21 C 4.829763 2.528396 3.456397 6.032853 5.414017 22 C 3.915461 4.551061 6.181980 4.770536 2.436318 23 C 5.075499 5.073332 2.792495 5.193700 6.529357 24 C 4.941010 5.523358 7.021049 5.352721 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160047 6.702872 8.326526 6.588483 4.722505 27 C 5.225865 5.710033 7.008852 5.442170 4.126441 28 C 7.353917 7.816493 9.424265 7.674047 5.972483 29 C 6.587248 6.980392 8.277328 6.710049 5.511135 30 C 7.538296 7.938114 9.403700 7.727695 6.302803 31 C 8.919002 9.261738 10.705430 9.041697 7.719909 32 H 1.093370 2.820465 2.635077 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184148 2.624528 34 H 2.746416 1.088995 2.863247 4.224677 3.072342 35 H 2.167545 4.191448 3.541564 1.090542 2.755587 36 H 2.171109 4.245532 2.704406 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726293 38 H 3.224471 2.424237 2.713673 3.780688 3.754840 39 H 3.754625 3.880245 2.130405 3.633757 4.938849 40 H 5.160705 5.067991 3.424296 5.641648 6.474508 41 H 5.625670 5.706039 3.422494 5.392160 7.024247 42 H 4.987946 2.864167 3.752786 6.272079 5.569087 43 H 4.950316 5.421680 7.181546 5.813785 3.495957 44 H 6.467530 4.458257 4.880721 7.254566 7.021153 45 H 6.338562 6.920606 8.607334 6.861667 4.845967 46 H 4.582872 5.062838 6.147753 4.727711 3.726421 47 H 8.289245 8.742235 10.415549 8.629913 6.866062 48 H 7.054414 7.379895 8.513118 7.064614 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512205 4.146604 6.838983 4.231648 4.779696 22 C 6.655545 7.280630 1.367524 8.010964 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900530 7.769768 1.475712 9.254050 9.142609 25 C 4.684391 4.172360 7.311607 5.295859 4.835214 26 C 9.124100 9.134302 2.510020 10.489376 10.501548 27 C 8.073696 7.529185 2.484021 9.380167 8.907311 28 C 10.313381 10.123055 3.780481 11.671350 11.503166 29 C 9.392478 8.694717 3.763646 10.680729 10.061191 30 C 10.434961 9.928165 4.269690 11.759684 11.305401 31 C 11.782692 11.147541 5.704853 13.092399 12.514313 32 H 2.751625 3.851081 4.310075 3.981715 4.821304 33 H 4.138235 4.472326 3.619659 5.461278 5.724294 34 H 2.923687 4.160110 4.698722 4.202659 5.157696 35 H 4.564430 3.834095 4.110045 5.586313 4.990234 36 H 3.375772 3.006452 5.356518 4.162735 3.855264 37 H 4.557373 4.631749 4.321675 5.525826 5.585498 38 H 3.997465 2.872397 4.913054 5.045469 4.186752 39 H 3.350796 1.082977 6.587361 3.865984 2.145381 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413438 4.633235 7.090494 4.059975 5.146716 43 H 7.572831 8.317700 2.212357 8.917988 9.575037 44 H 5.568863 4.711394 8.037538 6.063863 5.265446 45 H 9.262023 9.535381 2.740327 10.627908 10.875471 46 H 7.296739 6.558380 2.673253 8.561047 7.928150 47 H 11.252744 11.158063 4.654798 12.618368 12.535890 48 H 9.717807 8.765433 4.630817 10.952211 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793428 8.844268 0.000000 24 C 7.842908 2.537896 9.783397 0.000000 25 C 2.091282 7.716052 5.337622 8.015665 0.000000 26 C 8.968586 3.031573 11.090635 1.400532 9.218906 27 C 7.911778 3.763488 9.721583 1.400280 7.722721 28 C 9.999024 4.411665 12.189177 2.421699 10.037891 29 C 9.059548 4.946478 10.951929 2.422017 8.677951 30 C 10.040946 5.207937 12.127683 2.794162 9.793548 31 C 11.272934 6.619143 13.399378 4.229348 10.874118 32 H 4.832726 4.221107 4.846569 5.693976 5.970465 33 H 3.238959 3.841558 6.110554 4.617354 3.884532 34 H 2.644533 4.519190 5.146453 5.957265 4.136237 35 H 6.343419 4.880602 5.735333 4.918563 6.513548 36 H 6.019899 5.791773 4.337559 6.413333 6.495714 37 H 6.910562 4.657020 5.955678 5.393453 7.551916 38 H 3.704682 5.656243 5.087384 5.588682 3.184519 39 H 4.595929 7.261578 3.369160 7.389753 4.182956 40 H 4.722148 8.516178 2.161388 9.973686 6.026417 41 H 5.584134 9.420612 2.144251 9.811964 5.309040 42 H 1.080325 6.935556 4.875532 8.213537 3.150641 43 H 7.626832 1.079885 9.814518 2.942677 8.520638 44 H 3.135540 8.553147 5.900940 8.605739 1.080410 45 H 9.184280 2.744569 11.344296 2.162199 9.659370 46 H 7.221990 4.025508 8.807301 2.146580 6.913782 47 H 10.899169 5.074820 13.184700 3.404353 11.000440 48 H 9.326917 5.884772 11.093180 3.404988 8.707379 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391041 33 H 5.757490 4.828228 6.832119 6.066816 6.965428 34 H 7.023429 6.362514 8.230689 7.672598 8.517339 35 H 6.212372 4.762265 7.163734 5.942832 7.048793 36 H 7.669816 6.423042 8.738878 7.661721 8.736520 37 H 6.492508 5.654660 7.606953 6.901289 7.786409 38 H 6.948163 5.177791 7.789825 6.254131 7.489410 39 H 8.782791 6.971160 9.663792 8.044027 9.336558 40 H 11.150999 10.207371 12.381704 11.535190 12.558734 41 H 11.193707 9.449233 12.122568 10.524491 11.819397 42 H 9.270882 8.448419 10.383509 9.653804 10.558129 43 H 2.929469 4.299336 4.257898 5.300036 5.282889 44 H 9.812734 8.162255 10.524437 8.998380 10.153223 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279810 3.311404 0.000000 34 H 9.881640 2.593495 1.778245 0.000000 35 H 8.298140 3.058454 4.283799 4.731119 0.000000 36 H 10.024220 2.492585 4.743926 4.530574 1.775881 37 H 9.105307 2.474358 4.898117 4.856639 1.774419 38 H 8.656417 4.034875 2.572678 3.479113 3.481535 39 H 10.486963 4.306998 4.508513 4.617250 3.520166 40 H 13.918162 4.511760 6.141406 4.678060 6.461827 41 H 12.964751 5.797304 6.571438 6.157507 5.546191 42 H 11.838356 4.756447 3.632054 2.540605 6.742312 43 H 6.622804 5.156435 4.671919 5.293437 5.938704 44 H 11.138619 6.907505 4.774802 5.187903 7.120411 45 H 4.583630 6.828214 6.012147 7.076311 6.644637 46 H 4.597356 5.589824 4.283242 5.827549 3.960701 47 H 2.675805 8.947586 7.746680 9.088704 8.163808 48 H 2.675811 8.059966 6.517577 8.175662 6.188144 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815711 0.000000 39 H 3.152549 4.691472 2.393582 0.000000 40 H 4.970549 6.179392 6.022939 4.948347 0.000000 41 H 4.520241 6.286872 4.733699 2.493946 4.298062 42 H 6.245966 7.042931 4.522058 5.254040 4.318846 43 H 6.830353 5.623632 6.644731 8.319408 9.355927 44 H 7.183435 8.308054 3.708365 4.557551 6.825343 45 H 7.949720 6.655166 7.500104 9.294510 11.201765 46 H 5.631566 5.100228 4.219229 5.944303 9.440556 47 H 9.706803 8.492906 8.836088 10.724630 13.291463 48 H 7.932142 7.349006 6.309532 8.009290 11.863956 41 42 43 44 45 41 H 0.000000 42 H 6.041875 0.000000 43 H 10.463816 7.606610 0.000000 44 H 5.539628 4.166563 9.360718 0.000000 45 H 11.637222 9.364675 2.295270 10.334926 0.000000 46 H 8.426102 7.827884 4.765969 7.323238 4.294920 47 H 13.175587 11.237052 4.714671 11.497241 2.454834 48 H 10.460057 10.014746 6.315967 8.904597 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294348048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873179248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 814 242. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000686 -0.000003568 -0.000002250 2 9 0.000000351 -0.000002249 -0.000000401 3 9 -0.000000351 0.000002020 0.000000472 4 8 -0.000000276 0.000001772 0.000000729 5 7 0.000000474 -0.000000873 0.000003001 6 7 0.000000223 -0.000000394 -0.000001733 7 7 -0.000000235 0.000000481 0.000004584 8 7 0.000000007 -0.000000484 0.000005530 9 7 -0.000000308 0.000002011 -0.000000525 10 6 -0.000000211 0.000000248 0.000000072 11 6 -0.000000092 -0.000000318 -0.000001824 12 6 0.000000176 -0.000001171 0.000001521 13 6 -0.000000233 0.000000631 0.000000273 14 6 -0.000000247 0.000001139 -0.000003036 15 6 0.000000055 -0.000001234 -0.000001801 16 6 0.000000219 -0.000000511 -0.000000240 17 6 -0.000000210 0.000002343 0.000000843 18 6 0.000000288 -0.000001537 -0.000001612 19 6 0.000000184 -0.000000142 0.000000212 20 6 -0.000000454 0.000002884 0.000000591 21 6 0.000000611 -0.000001949 0.000004182 22 6 0.000000485 -0.000003225 -0.000002301 23 6 -0.000000414 0.000001562 0.000000310 24 6 0.000000006 -0.000000798 -0.000001627 25 6 0.000000205 0.000000579 0.000005393 26 6 0.000000202 -0.000001839 -0.000002067 27 6 -0.000000183 0.000000862 -0.000000683 28 6 0.000000220 -0.000001056 -0.000001818 29 6 -0.000000374 0.000001643 -0.000000596 30 6 -0.000000049 0.000000613 -0.000000925 31 6 -0.000000293 0.000001265 -0.000000836 32 1 0.000000200 -0.000001401 -0.000002147 33 1 0.000000284 -0.000001530 0.000001602 34 1 0.000000514 -0.000002559 0.000001085 35 1 -0.000000412 0.000002177 -0.000002748 36 1 -0.000000337 0.000001735 -0.000003036 37 1 -0.000000194 0.000000681 -0.000004430 38 1 -0.000000292 0.000001667 0.000001892 39 1 -0.000000610 0.000003354 0.000000768 40 1 0.000000146 -0.000001133 -0.000000190 41 1 -0.000000717 0.000004197 0.000000923 42 1 0.000000528 -0.000002886 0.000003826 43 1 0.000000655 -0.000004345 -0.000002354 44 1 -0.000000175 0.000001656 0.000006582 45 1 0.000000485 -0.000003105 -0.000002606 46 1 -0.000000288 0.000001663 -0.000000456 47 1 0.000000253 -0.000001839 -0.000002160 48 1 -0.000000502 0.000002962 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006582 RMS 0.000001813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000078 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 138 139 221 DE= -3.18D-12 DEPred=-1.74D-11 R= 1.83D-01 Trust test= 1.83D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00304 0.00352 0.00476 0.00596 0.00701 Eigenvalues --- 0.01022 0.01075 0.01198 0.01563 0.01748 Eigenvalues --- 0.01841 0.01922 0.02012 0.02106 0.02120 Eigenvalues --- 0.02152 0.02167 0.02201 0.02206 0.02214 Eigenvalues --- 0.02235 0.02252 0.02261 0.02275 0.02285 Eigenvalues --- 0.02302 0.02331 0.02360 0.02419 0.02491 Eigenvalues --- 0.02565 0.02764 0.03963 0.04106 0.04797 Eigenvalues --- 0.04975 0.05315 0.05557 0.05613 0.05668 Eigenvalues --- 0.05845 0.06418 0.06889 0.07139 0.07160 Eigenvalues --- 0.08279 0.08455 0.08590 0.09368 0.12398 Eigenvalues --- 0.14546 0.15380 0.15745 0.15885 0.15962 Eigenvalues --- 0.15995 0.16000 0.16010 0.16014 0.16021 Eigenvalues --- 0.16050 0.16099 0.16232 0.16600 0.17359 Eigenvalues --- 0.19034 0.19545 0.21915 0.22093 0.22537 Eigenvalues --- 0.22923 0.23206 0.23420 0.23984 0.24389 Eigenvalues --- 0.24669 0.24871 0.25034 0.25088 0.25313 Eigenvalues --- 0.25868 0.26415 0.26701 0.27587 0.28809 Eigenvalues --- 0.29318 0.29805 0.30534 0.31893 0.32457 Eigenvalues --- 0.32853 0.33876 0.34511 0.34555 0.34622 Eigenvalues --- 0.34680 0.34983 0.35073 0.35345 0.35478 Eigenvalues --- 0.35505 0.35557 0.35636 0.35656 0.35723 Eigenvalues --- 0.35803 0.36061 0.36108 0.36449 0.37930 Eigenvalues --- 0.39872 0.40917 0.42218 0.42627 0.43196 Eigenvalues --- 0.43931 0.44120 0.45965 0.46715 0.46751 Eigenvalues --- 0.46946 0.47445 0.47654 0.47797 0.48260 Eigenvalues --- 0.49095 0.50377 0.51076 0.52398 0.52632 Eigenvalues --- 0.53807 0.54974 0.56312 0.61077 0.63277 Eigenvalues --- 0.66519 0.75478 1.30812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.18552892D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04309860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 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0.00000 0.00000 0.00000 0.02404 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00001 -0.00001 3.13281 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.370148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701404 2.596184 2 9 0 -3.549682 -0.999764 1.766550 3 9 0 -6.991878 -0.956808 -1.398932 4 8 0 -0.814829 0.236431 -1.265670 5 7 0 -2.119128 2.019120 0.700652 6 7 0 1.555758 -1.052718 0.249864 7 7 0 -1.848858 2.725749 -0.421619 8 7 0 -3.658698 3.572148 0.623454 9 7 0 8.633097 0.990465 -1.670435 10 6 0 -1.514141 -0.222395 -0.134598 11 6 0 -0.878729 -1.580888 0.288818 12 6 0 -1.367143 0.817500 1.003999 13 6 0 -2.998761 -0.433029 -0.467686 14 6 0 -0.818973 -2.561900 -0.886554 15 6 0 0.489489 -1.408448 0.897813 16 6 0 -3.943043 -0.806055 0.487360 17 6 0 -3.470917 -0.247518 -1.767014 18 6 0 2.659012 -0.984309 1.074834 19 6 0 -5.286144 -0.988347 0.208196 20 6 0 -4.810081 -0.419803 -2.100258 21 6 0 -3.203731 2.529759 1.300478 22 6 0 2.417579 -1.300450 2.383225 23 6 0 -5.695409 -0.787313 -1.100618 24 6 0 3.954054 -0.573993 0.498439 25 6 0 -2.799189 3.644578 -0.422016 26 6 0 5.152249 -0.726599 1.207332 27 6 0 3.990470 -0.016977 -0.785769 28 6 0 6.357670 -0.323862 0.655578 29 6 0 5.190493 0.387260 -1.349093 30 6 0 6.379713 0.236191 -0.627227 31 6 0 7.625902 0.653051 -1.204287 32 1 0 -1.530226 -1.997658 1.061677 33 1 0 -0.312986 1.081569 1.107478 34 1 0 -1.735158 0.429377 1.952597 35 1 0 -0.160338 -2.178927 -1.666818 36 1 0 -1.815127 -2.714677 -1.308491 37 1 0 -0.436433 -3.527120 -0.546680 38 1 0 -1.012688 1.183241 -1.366132 39 1 0 -2.758110 0.033269 -2.532457 40 1 0 -5.983048 -1.274774 0.985345 41 1 0 -5.163989 -0.273360 -3.113392 42 1 0 -3.613093 2.120646 2.212701 43 1 0 3.102497 -1.307285 3.218086 44 1 0 -2.866804 4.390546 -1.200635 45 1 0 5.152773 -1.174268 2.194861 46 1 0 3.064178 0.097176 -1.336079 47 1 0 7.280682 -0.446809 1.210472 48 1 0 5.210140 0.820199 -2.342761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599916 4.266376 6.292656 0.000000 5 N 5.073760 3.506606 6.083428 2.957297 0.000000 6 N 2.560115 5.326223 8.705734 3.094904 4.810841 7 N 5.960667 4.643311 6.400549 2.824597 1.353463 8 N 7.159261 4.713909 5.975917 4.773196 2.188180 9 N 9.348037 12.813820 15.748188 9.486606 11.058505 10 C 3.851081 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107312 6.372485 2.392314 3.829917 12 C 3.663086 2.940647 6.368664 2.407092 1.449618 13 C 5.014805 2.369919 4.133588 2.419610 2.855136 14 C 3.920857 4.115337 6.398719 2.823898 5.019499 15 C 1.745048 4.151702 7.838997 3.014553 4.311842 16 C 5.234245 1.352251 3.588344 3.734383 3.369536 17 C 6.251308 3.613607 3.610504 2.745972 3.613082 18 C 2.534346 6.247127 9.962929 4.362996 5.656079 19 C 6.542572 2.333216 2.343797 4.864671 4.395152 20 C 7.400020 4.108183 2.353820 4.133911 4.586357 21 C 5.942892 3.576931 5.813176 4.189430 1.340487 22 C 1.715562 6.006572 10.146954 5.111252 5.867905 23 C 7.497684 3.587469 1.341101 4.989525 4.889829 24 C 3.981616 7.622037 11.115754 5.148894 6.606714 25 C 7.097854 5.188736 6.301251 4.032978 2.089253 26 C 4.705644 8.724159 12.422778 6.530634 7.789007 27 C 4.968933 8.020854 11.039529 4.835847 6.609261 28 C 6.079629 9.992333 13.521540 7.446466 8.794755 29 C 6.287196 9.381990 12.256393 6.007795 7.764985 30 C 6.759445 10.288374 13.446866 7.222813 8.784782 31 C 8.190482 11.681239 14.707448 8.451229 10.023001 32 H 2.775281 2.360263 6.080100 3.304465 4.075740 33 H 3.334563 3.904168 7.419210 2.568645 2.075250 34 H 3.346061 2.317230 6.386498 3.352831 2.059632 35 H 4.387949 4.966497 6.945162 2.534409 5.202439 36 H 4.787575 3.924983 5.467818 3.116322 5.151496 37 H 3.827519 4.629349 7.092721 3.850252 5.928582 38 H 5.212948 4.584272 6.350716 0.972466 2.488876 39 H 6.458446 4.491682 4.493320 2.328597 3.847713 40 H 6.948986 2.570444 2.608374 5.836206 5.085338 41 H 8.352837 5.191097 2.597625 4.752805 5.391992 42 H 5.822962 3.152781 5.825015 4.845577 2.128034 43 H 2.452447 6.815644 11.105678 6.150818 6.683398 44 H 8.043908 6.190796 6.756460 4.633736 3.130107 45 H 4.439309 8.714736 12.667091 7.041137 8.081519 46 H 4.898180 7.387336 10.111335 3.882144 5.891419 47 H 6.780269 10.858719 14.518094 8.493256 9.731247 48 H 7.108243 9.845465 12.366802 6.148264 8.026079 6 7 8 9 10 6 N 0.000000 7 N 5.130216 0.000000 8 N 6.979936 2.254793 0.000000 9 N 7.612547 10.697763 12.767743 0.000000 10 C 3.203362 2.980935 4.424062 10.334228 0.000000 11 C 2.491426 4.471353 5.864640 10.046161 1.558375 12 C 3.551026 2.430196 3.603349 10.353131 1.548998 13 C 4.652154 3.361886 4.203278 11.780198 1.536037 14 C 3.034538 5.407038 6.926089 10.127951 2.553817 15 C 1.297424 4.929539 6.487609 8.869556 2.546984 16 C 5.509452 4.205413 4.389537 12.885762 2.574307 17 C 5.475729 3.644377 4.509928 12.167543 2.548409 18 C 1.379284 6.027006 7.802468 6.864833 4.411173 19 C 6.842331 5.099619 4.859952 14.184154 3.864219 20 C 6.815245 4.634778 4.967893 13.523781 3.842657 21 C 6.049022 2.199934 1.323606 12.300661 3.533908 22 C 2.314160 6.502301 7.984995 7.766152 4.791666 23 C 7.380627 5.253437 5.111313 14.449611 4.328432 24 C 2.458209 6.738590 8.669493 5.389340 5.515933 25 C 6.440620 1.321884 1.355363 11.802544 4.085027 26 C 3.736020 7.974189 9.821045 4.831786 6.818780 27 C 2.841323 6.461648 8.566067 4.832345 5.546798 28 C 4.873827 8.820861 10.747444 3.509325 7.912021 29 C 4.223921 7.475373 9.609508 3.509791 6.840965 30 C 5.069627 8.599392 10.651878 2.595179 7.922494 31 C 6.470769 9.730350 11.798473 1.159993 9.243972 32 H 3.327949 4.961076 5.978727 10.940130 2.140769 33 H 2.963593 2.720362 4.198935 9.367897 2.164682 34 H 3.990743 3.305019 3.917096 10.997359 2.197734 35 H 2.808381 5.334554 7.110467 9.347168 2.829929 36 H 4.068592 5.512342 6.830471 11.091639 2.771297 37 H 3.275053 6.411627 7.883642 10.194497 3.500353 38 H 3.769333 1.992641 4.082487 9.652509 1.934928 39 H 5.246917 3.540033 4.826438 11.463808 2.713402 40 H 7.577852 5.922437 5.387599 15.027181 4.725770 41 H 7.554726 5.218275 5.569367 13.929787 4.711391 42 H 6.374950 3.227742 2.152823 12.896714 3.924952 43 H 3.356716 7.350424 8.732396 7.730772 5.807824 44 H 7.161852 2.101101 2.150388 12.001208 4.923958 45 H 4.091003 8.430833 10.131131 5.633759 7.126022 46 H 2.472409 5.646553 7.817434 5.650010 4.744122 47 H 5.836493 9.801905 11.669047 3.492049 8.899915 48 H 4.856340 7.559852 9.748227 3.492513 7.153946 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075552 0.000000 15 C 1.507525 2.900552 3.870907 2.495293 0.000000 16 C 3.166988 3.088383 1.393891 3.838027 4.492070 17 C 3.567039 3.638495 1.394848 3.628276 4.912625 18 C 3.672783 4.411515 5.890133 4.293275 2.217670 19 C 4.447799 4.387818 2.448942 4.861087 5.831809 20 C 4.744611 4.798036 2.438513 4.689414 6.168573 21 C 4.829752 2.528396 3.456375 6.032841 5.414008 22 C 3.915461 4.551055 6.181978 4.770532 2.436318 23 C 5.075500 5.073334 2.792495 5.193709 6.529357 24 C 4.941009 5.523313 7.021033 5.352734 3.585948 25 C 5.612393 3.475147 4.082744 6.531265 6.171745 26 C 6.160046 6.702840 8.326514 6.588488 4.722504 27 C 5.225863 5.709960 7.008824 5.442199 4.126440 28 C 7.353917 7.816447 9.424247 7.674059 5.972482 29 C 6.587247 6.980312 8.277297 6.710080 5.511134 30 C 7.538295 7.938047 9.403673 7.727718 6.302802 31 C 8.919001 9.261665 10.705401 9.041724 7.719908 32 H 1.093370 2.820467 2.635074 2.149385 2.110277 33 H 2.842349 1.091645 3.462447 4.184143 2.624520 34 H 2.746415 1.088995 2.863251 4.224678 3.072332 35 H 2.167545 4.191446 3.541570 1.090542 2.755585 36 H 2.171109 4.245536 2.704415 1.092563 3.447502 37 H 2.163677 4.706012 4.018104 1.092474 2.726291 38 H 3.224471 2.424238 2.713672 3.780688 3.754841 39 H 3.754620 3.880249 2.130405 3.633752 4.938846 40 H 5.160710 5.067991 3.424296 5.641664 6.474509 41 H 5.625666 5.706043 3.422494 5.392160 7.024244 42 H 4.987928 2.864164 3.752750 6.272059 5.569077 43 H 4.950316 5.421676 7.181545 5.813781 3.495956 44 H 6.467530 4.458257 4.880728 7.254568 7.021148 45 H 6.338561 6.920593 8.607328 6.861661 4.845966 46 H 4.582871 5.062751 6.147719 4.727750 3.726419 47 H 8.289244 8.742196 10.415534 8.629921 6.866062 48 H 7.054413 7.379801 8.513080 7.064654 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630538 6.796690 0.000000 19 C 1.383865 2.783043 7.992282 0.000000 20 C 2.756213 1.390717 8.135554 2.424631 0.000000 21 C 3.512178 4.146584 6.838958 4.231618 4.779673 22 C 6.655543 7.280628 1.367524 8.010962 8.550803 23 C 2.364912 2.384077 8.635262 1.385968 1.384972 24 C 7.900514 7.769753 1.475712 9.254036 9.142597 25 C 4.684389 4.172368 7.311575 5.295858 4.835222 26 C 9.124090 9.134290 2.510020 10.489367 10.501538 27 C 8.073669 7.529162 2.484020 9.380143 8.907292 28 C 10.313365 10.123038 3.780481 11.671336 11.503152 29 C 9.392447 8.694690 3.763645 10.680701 10.061168 30 C 10.434935 9.928142 4.269689 11.759661 11.305381 31 C 11.782663 11.147514 5.704852 13.092372 12.514290 32 H 2.751627 3.851074 4.310077 3.981716 4.821298 33 H 4.138235 4.472327 3.619625 5.461278 5.724295 34 H 2.923691 4.160114 4.698692 4.202662 5.157702 35 H 4.564441 3.834099 4.110049 5.586326 4.990240 36 H 3.375789 3.006453 5.356522 4.162753 3.855268 37 H 4.557384 4.631749 4.321686 5.525839 5.585501 38 H 3.997463 2.872398 4.913041 5.045466 4.186751 39 H 3.350795 1.082977 6.587353 3.865984 2.145380 40 H 2.151582 3.865428 8.647403 1.082440 3.409952 41 H 3.839256 2.163306 8.902024 3.399864 1.083115 42 H 3.413392 4.633201 7.090471 4.059923 5.146676 43 H 7.572829 8.317698 2.212356 8.917985 9.575035 44 H 5.568867 4.711409 8.037504 6.063868 5.265463 45 H 9.262020 9.535374 2.740326 10.627906 10.875465 46 H 7.296706 6.558353 2.673251 8.561018 7.928127 47 H 11.252732 11.158048 4.654798 12.618357 12.535878 48 H 9.717770 8.765401 4.630817 10.952177 10.099566 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793400 8.844266 0.000000 24 C 7.842859 2.537896 9.783385 0.000000 25 C 2.091282 7.716045 5.337626 8.015602 0.000000 26 C 8.968553 3.031575 11.090627 1.400531 9.218858 27 C 7.911688 3.763484 9.721563 1.400280 7.722615 28 C 9.998972 4.411667 12.189164 2.421699 10.037819 29 C 9.059444 4.946476 10.951905 2.422017 8.677824 30 C 10.040861 5.207935 12.127663 2.794162 9.793440 31 C 11.272836 6.619142 13.399355 4.229347 10.873992 32 H 4.832716 4.221108 4.846567 5.693978 5.970465 33 H 3.238968 3.841553 6.110555 4.617298 3.884531 34 H 2.644536 4.519178 5.146459 5.957219 4.136238 35 H 6.343406 4.880598 5.735345 4.918575 6.513546 36 H 6.019887 5.791771 4.337572 6.413344 6.495718 37 H 6.910550 4.657015 5.955687 5.393479 7.551915 38 H 3.704671 5.656247 5.087382 5.588651 3.184514 39 H 4.595914 7.261577 3.369160 7.389739 4.182966 40 H 4.722116 8.516177 2.161388 9.973674 6.026413 41 H 5.584114 9.420610 2.144251 9.811953 5.309051 42 H 1.080325 6.935559 4.875485 8.213494 3.150642 43 H 7.626836 1.079885 9.814516 2.942676 8.520633 44 H 3.135540 8.553139 5.900952 8.605673 1.080410 45 H 9.184274 2.744575 11.344292 2.162199 9.659349 46 H 7.221882 4.025503 8.807277 2.146579 6.913657 47 H 10.899127 5.074823 13.184689 3.404353 11.000376 48 H 9.326790 5.884768 11.093151 3.404988 8.707223 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803842 6.149328 8.073748 7.527796 8.391043 33 H 5.757450 4.828138 6.832064 6.066720 6.965348 34 H 7.023395 6.362444 8.230643 7.672521 8.517273 35 H 6.212373 4.762298 7.163743 5.942867 7.048816 36 H 7.669821 6.423066 8.738888 7.661748 8.736540 37 H 6.492522 5.654709 7.606978 6.901344 7.786452 38 H 6.948140 5.177734 7.789791 6.254065 7.489357 39 H 8.782779 6.971138 9.663775 8.044001 9.336535 40 H 11.150992 10.207348 12.381692 11.535163 12.558712 41 H 11.193697 9.449216 12.122554 10.524470 11.819378 42 H 9.270857 8.448338 10.383466 9.653711 10.558055 43 H 2.929473 4.299331 4.257900 5.300032 5.282887 44 H 9.812680 8.162143 10.524357 8.998243 10.153104 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393311 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797731 0.000000 33 H 8.279723 3.311406 0.000000 34 H 9.881568 2.593498 1.778245 0.000000 35 H 8.298166 3.058454 4.283789 4.731117 0.000000 36 H 10.024244 2.492586 4.743924 4.530581 1.775881 37 H 9.105357 2.474358 4.898110 4.856638 1.774419 38 H 8.656357 4.034876 2.572677 3.479114 3.481534 39 H 10.486938 4.306990 4.508513 4.617254 3.520164 40 H 13.918136 4.511764 6.141406 4.678063 6.461843 41 H 12.964730 5.797296 6.571439 6.157513 5.546195 42 H 11.838270 4.756429 3.632066 2.540607 6.742293 43 H 6.622801 5.156436 4.671917 5.293426 5.938699 44 H 11.138480 6.907507 4.774799 5.187904 7.120411 45 H 4.583631 6.828217 6.012131 7.076296 6.644626 46 H 4.597356 5.589822 4.283134 5.827467 3.960750 47 H 2.675804 8.947590 7.746634 9.088665 8.163811 48 H 2.675812 8.059966 6.517467 8.175574 6.188189 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152541 4.691467 2.393585 0.000000 40 H 4.970571 6.179409 6.022936 4.948347 0.000000 41 H 4.520240 6.286871 4.733699 2.493945 4.298062 42 H 6.245945 7.042912 4.522044 5.254014 4.318792 43 H 6.830350 5.623625 6.644736 8.319407 9.355924 44 H 7.183443 8.308056 3.708361 4.557568 6.825345 45 H 7.949715 6.655163 7.500095 9.294501 11.201765 46 H 5.631598 5.100289 4.219156 5.944278 9.440528 47 H 9.706809 8.492925 8.836059 10.724614 13.291454 48 H 7.932177 7.349073 6.309452 8.009260 11.863922 41 42 43 44 45 41 H 0.000000 42 H 6.041838 0.000000 43 H 10.463814 7.606619 0.000000 44 H 5.539650 4.166564 9.360711 0.000000 45 H 11.637215 9.364677 2.295281 10.334900 0.000000 46 H 8.426083 7.827785 4.765962 7.323109 4.294920 47 H 13.175573 11.237020 4.714676 11.497170 2.454836 48 H 10.460033 10.014631 6.315962 8.904428 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833758 0.0627187 0.0596617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9316934809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8895765198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000004 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 814 242. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000285 -0.000003322 -0.000002511 2 9 0.000000397 -0.000002255 -0.000000356 3 9 -0.000000437 0.000001971 0.000000411 4 8 -0.000000183 0.000001567 0.000000538 5 7 -0.000000465 -0.000000794 0.000003277 6 7 -0.000000182 -0.000000359 -0.000001297 7 7 0.000000377 0.000000543 0.000003506 8 7 0.000000560 -0.000001189 0.000005825 9 7 -0.000000581 0.000001765 -0.000000538 10 6 0.000000076 -0.000000003 0.000000520 11 6 0.000000179 -0.000000442 -0.000001763 12 6 0.000000436 -0.000001427 0.000001324 13 6 -0.000000057 0.000000763 -0.000000081 14 6 -0.000000314 0.000001142 -0.000003211 15 6 0.000000351 -0.000001230 -0.000001783 16 6 0.000000174 -0.000000605 0.000000394 17 6 -0.000000600 0.000002563 0.000000354 18 6 0.000000157 -0.000001484 -0.000001971 19 6 -0.000000360 -0.000000180 -0.000000339 20 6 -0.000000556 0.000002809 0.000000765 21 6 0.000000375 -0.000001413 0.000004362 22 6 0.000000677 -0.000003334 -0.000001984 23 6 0.000000132 0.000001611 0.000000573 24 6 0.000000271 -0.000000885 -0.000001462 25 6 -0.000000107 0.000000486 0.000005939 26 6 0.000000389 -0.000001615 -0.000002073 27 6 -0.000000193 0.000001017 -0.000001088 28 6 -0.000000173 -0.000001172 -0.000001713 29 6 -0.000000157 0.000001465 -0.000000304 30 6 -0.000000150 0.000000695 -0.000001304 31 6 -0.000000000 0.000001491 -0.000000738 32 1 0.000000211 -0.000001400 -0.000002137 33 1 0.000000310 -0.000001392 0.000001667 34 1 0.000000334 -0.000002548 0.000001055 35 1 -0.000000467 0.000002160 -0.000002657 36 1 -0.000000409 0.000001745 -0.000003054 37 1 -0.000000223 0.000000721 -0.000004469 38 1 -0.000000212 0.000002032 0.000001931 39 1 -0.000000570 0.000003352 0.000000819 40 1 0.000000293 -0.000001207 -0.000000159 41 1 -0.000000721 0.000004230 0.000000973 42 1 0.000000499 -0.000002696 0.000003664 43 1 0.000000810 -0.000004377 -0.000002303 44 1 -0.000000159 0.000001604 0.000006529 45 1 0.000000470 -0.000003084 -0.000002554 46 1 -0.000000293 0.000001630 -0.000000452 47 1 0.000000338 -0.000001853 -0.000002090 48 1 -0.000000532 0.000002904 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006529 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000107 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 138 139 222 DE= 2.41D-11 DEPred=-3.37D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00408 0.00476 0.00614 0.00706 Eigenvalues --- 0.01029 0.01086 0.01199 0.01567 0.01765 Eigenvalues --- 0.01842 0.01924 0.02011 0.02105 0.02120 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02237 0.02252 0.02261 0.02275 0.02285 Eigenvalues --- 0.02302 0.02332 0.02360 0.02421 0.02494 Eigenvalues --- 0.02563 0.02763 0.03973 0.04107 0.04811 Eigenvalues --- 0.04985 0.05316 0.05558 0.05613 0.05671 Eigenvalues --- 0.05849 0.06434 0.06908 0.07131 0.07170 Eigenvalues --- 0.08335 0.08475 0.08603 0.09368 0.12445 Eigenvalues --- 0.14554 0.15382 0.15747 0.15890 0.15962 Eigenvalues --- 0.15996 0.16000 0.16011 0.16014 0.16021 Eigenvalues --- 0.16050 0.16100 0.16237 0.16596 0.17360 Eigenvalues --- 0.19028 0.19552 0.21915 0.22094 0.22536 Eigenvalues --- 0.22923 0.23215 0.23418 0.23998 0.24389 Eigenvalues --- 0.24672 0.24872 0.25035 0.25095 0.25322 Eigenvalues --- 0.25869 0.26426 0.26701 0.27582 0.28832 Eigenvalues --- 0.29312 0.29820 0.30553 0.31894 0.32461 Eigenvalues --- 0.32857 0.33876 0.34511 0.34558 0.34622 Eigenvalues --- 0.34681 0.34984 0.35077 0.35345 0.35483 Eigenvalues --- 0.35509 0.35559 0.35635 0.35658 0.35725 Eigenvalues --- 0.35804 0.36063 0.36107 0.36449 0.37941 Eigenvalues --- 0.39873 0.40913 0.42227 0.42628 0.43195 Eigenvalues --- 0.43937 0.44124 0.45967 0.46715 0.46767 Eigenvalues --- 0.46954 0.47457 0.47655 0.47795 0.48244 Eigenvalues --- 0.49112 0.50377 0.51060 0.52413 0.52673 Eigenvalues --- 0.53834 0.54982 0.56313 0.61099 0.63250 Eigenvalues --- 0.66500 0.76577 1.31041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.49269876D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06210606D-03 Quartic linear search produced a step of -0.70583. Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 -0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06018 0.00000 -0.00000 0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 -0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 0.00000 -0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 -0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08826 0.00000 0.00000 -0.00000 0.00000 2.08826 A79 2.09988 -0.00000 -0.00000 0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 -0.00000 0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 -0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14100 0.00000 0.00000 -0.00000 0.00000 3.14100 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 -0.00000 -0.00000 -0.00001 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 -0.00000 0.00000 3.12249 D5 -2.84314 0.00000 -0.00000 -0.00000 -0.00001 -2.84315 D6 -0.75740 0.00000 0.00000 -0.00000 -0.00000 -0.75740 D7 1.35580 0.00000 -0.00000 -0.00000 -0.00001 1.35579 D8 3.03742 0.00000 0.00001 0.00000 0.00001 3.03744 D9 0.00983 -0.00000 -0.00000 -0.00000 -0.00000 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3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02404 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00933 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 -0.00000 0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.393431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701364 2.596186 2 9 0 -3.549686 -0.999784 1.766540 3 9 0 -6.991870 -0.956841 -1.398954 4 8 0 -0.814832 0.236459 -1.265660 5 7 0 -2.119162 2.019123 0.700666 6 7 0 1.555765 -1.052702 0.249863 7 7 0 -1.848908 2.725751 -0.421609 8 7 0 -3.658728 3.572155 0.623494 9 7 0 8.633126 0.990389 -1.670454 10 6 0 -1.514146 -0.222381 -0.134594 11 6 0 -0.878722 -1.580871 0.288815 12 6 0 -1.367164 0.817508 1.004010 13 6 0 -2.998762 -0.433027 -0.467690 14 6 0 -0.818958 -2.561874 -0.886564 15 6 0 0.489494 -1.408423 0.897812 16 6 0 -3.943044 -0.806069 0.487350 17 6 0 -3.470916 -0.247511 -1.767019 18 6 0 2.659018 -0.984291 1.074834 19 6 0 -5.286142 -0.988373 0.208180 20 6 0 -4.810077 -0.419806 -2.100268 21 6 0 -3.203751 2.529765 1.300511 22 6 0 2.417581 -1.300419 2.383228 23 6 0 -5.695404 -0.787334 -1.100634 24 6 0 3.954065 -0.573991 0.498437 25 6 0 -2.799237 3.644582 -0.421990 26 6 0 5.152255 -0.726583 1.207341 27 6 0 3.990490 -0.017007 -0.785785 28 6 0 6.357680 -0.323866 0.655584 29 6 0 5.190519 0.387212 -1.349112 30 6 0 6.379733 0.236155 -0.627236 31 6 0 7.625927 0.652994 -1.204300 32 1 0 -1.530215 -1.997651 1.061671 33 1 0 -0.313010 1.081588 1.107497 34 1 0 -1.735182 0.429376 1.952602 35 1 0 -0.160326 -2.178891 -1.666826 36 1 0 -1.815111 -2.714656 -1.308502 37 1 0 -0.436411 -3.527093 -0.546696 38 1 0 -1.012703 1.183267 -1.366119 39 1 0 -2.758109 0.033289 -2.532457 40 1 0 -5.983045 -1.274814 0.985324 41 1 0 -5.163983 -0.273359 -3.113402 42 1 0 -3.613099 2.120654 2.212742 43 1 0 3.102498 -1.307252 3.218090 44 1 0 -2.866864 4.390548 -1.200609 45 1 0 5.152772 -1.174226 2.194882 46 1 0 3.064202 0.097136 -1.336103 47 1 0 7.280689 -0.446802 1.210486 48 1 0 5.210172 0.820126 -2.342791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599906 4.266376 6.292658 0.000000 5 N 5.073747 3.506606 6.083425 2.957297 0.000000 6 N 2.560114 5.326231 8.705737 3.094911 4.810865 7 N 5.960657 4.643303 6.400528 2.824591 1.353463 8 N 7.159244 4.713923 5.975946 4.773208 2.188179 9 N 9.348038 12.813845 15.748204 9.486632 11.058580 10 C 3.851073 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107311 6.372485 2.392313 3.829917 12 C 3.663074 2.940647 6.368663 2.407092 1.449619 13 C 5.014800 2.369919 4.133588 2.419611 2.855134 14 C 3.920865 4.115332 6.398713 2.823898 5.019498 15 C 1.745048 4.151705 7.838997 3.014551 4.311847 16 C 5.234241 1.352251 3.588345 3.734384 3.369534 17 C 6.251305 3.613608 3.610504 2.745974 3.613078 18 C 2.534346 6.247136 9.962933 4.363001 5.656103 19 C 6.542570 2.333216 2.343797 4.864672 4.395150 20 C 7.400018 4.108183 2.353820 4.133914 4.586353 21 C 5.942875 3.576950 5.813207 4.189442 1.340487 22 C 1.715562 6.006577 10.146956 5.111250 5.867914 23 C 7.497682 3.587469 1.341101 4.989526 4.889825 24 C 3.981616 7.622051 11.115762 5.148907 6.606755 25 C 7.097841 5.188736 6.301248 4.032983 2.089253 26 C 4.705642 8.724168 12.422784 6.530644 7.789038 27 C 4.968935 8.020877 11.039543 4.835870 6.609327 28 C 6.079628 9.992347 13.521549 7.446480 8.794798 29 C 6.287198 9.382016 12.256409 6.007822 7.765059 30 C 6.759446 10.288395 13.446880 7.222835 8.784845 31 C 8.190483 11.681263 14.707463 8.451253 10.023072 32 H 2.775280 2.360262 6.080102 3.304466 4.075740 33 H 3.334547 3.904167 7.419209 2.568647 2.075251 34 H 3.346052 2.317227 6.386494 3.352831 2.059631 35 H 4.387956 4.966493 6.945154 2.534408 5.202439 36 H 4.787581 3.924974 5.467809 3.116324 5.151492 37 H 3.827533 4.629345 7.092714 3.850252 5.928581 38 H 5.212937 4.584272 6.350715 0.972466 2.488876 39 H 6.458442 4.491682 4.493320 2.328600 3.847710 40 H 6.948983 2.570443 2.608375 5.836207 5.085337 41 H 8.352835 5.191097 2.597624 4.752808 5.391988 42 H 5.822943 3.152817 5.825068 4.845593 2.128035 43 H 2.452447 6.815649 11.105681 6.150815 6.683406 44 H 8.043896 6.190792 6.756448 4.633738 3.130106 45 H 4.439306 8.714739 12.667093 7.041142 8.081533 46 H 4.898184 7.387364 10.111351 3.882174 5.891496 47 H 6.780267 10.858730 14.518102 8.493268 9.731285 48 H 7.108245 9.845496 12.366822 6.148296 8.026167 6 7 8 9 10 6 N 0.000000 7 N 5.130242 0.000000 8 N 6.979960 2.254793 0.000000 9 N 7.612547 10.697856 12.767826 0.000000 10 C 3.203372 2.980927 4.424074 10.334254 0.000000 11 C 2.491427 4.471348 5.864650 10.046162 1.558375 12 C 3.551048 2.430197 3.603350 10.353186 1.548997 13 C 4.652161 3.361870 4.203298 11.780220 1.536037 14 C 3.034531 5.407029 6.926101 10.127929 2.553815 15 C 1.297424 4.929543 6.487615 8.869556 2.546985 16 C 5.509459 4.205398 4.389557 12.885785 2.574307 17 C 5.475735 3.644355 4.509952 12.167562 2.548410 18 C 1.379284 6.027035 7.802488 6.864833 4.411181 19 C 6.842336 5.099601 4.859977 14.184174 3.864220 20 C 6.815249 4.634755 4.967921 13.523798 3.842657 21 C 6.049044 2.199934 1.323606 12.300731 3.533922 22 C 2.314160 6.502314 7.984997 7.766153 4.791667 23 C 7.380631 5.253416 5.111341 14.449629 4.328432 24 C 2.458210 6.738640 8.669531 5.389340 5.515948 25 C 6.440645 1.321884 1.355363 11.802641 4.085029 26 C 3.736021 7.974231 9.821071 4.831787 6.818791 27 C 2.841323 6.461726 8.566136 4.832345 5.546823 28 C 4.873828 8.820918 10.747485 3.509326 7.912037 29 C 4.223921 7.475463 9.609589 3.509791 6.840993 30 C 5.069627 8.599471 10.651944 2.595179 7.922517 31 C 6.470770 9.730438 11.798550 1.159993 9.243997 32 H 3.327948 4.961070 5.978737 10.940128 2.140769 33 H 2.963621 2.720371 4.198929 9.367961 2.164683 34 H 3.990765 3.305019 3.917093 10.997412 2.197733 35 H 2.808374 5.334546 7.110478 9.347147 2.829928 36 H 4.068587 5.512328 6.830485 11.091620 2.771295 37 H 3.275039 6.411619 7.883654 10.194458 3.500352 38 H 3.769348 1.992635 4.082498 9.652557 1.934927 39 H 5.246922 3.540011 4.826460 11.463827 2.713403 40 H 7.577856 5.922422 5.387623 15.027201 4.725770 41 H 7.554730 5.218251 5.569396 13.929802 4.711392 42 H 6.374970 3.227742 2.152822 12.896773 3.924972 43 H 3.356716 7.350438 8.732394 7.730774 5.807825 44 H 7.161878 2.101101 2.150388 12.001318 4.923957 45 H 4.091005 8.430858 10.131136 5.633759 7.126027 46 H 2.472407 5.646642 7.817517 5.650009 4.744153 47 H 5.836494 9.801957 11.669080 3.492050 8.899929 48 H 4.856339 7.559957 9.748328 3.492512 7.153978 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838022 4.492072 17 C 3.567040 3.638494 1.394848 3.628273 4.912626 18 C 3.672783 4.411535 5.890140 4.293270 2.217670 19 C 4.447798 4.387817 2.448942 4.861080 5.831810 20 C 4.744612 4.798035 2.438513 4.689410 6.168574 21 C 4.829764 2.528396 3.456399 6.032854 5.414015 22 C 3.915461 4.551061 6.181980 4.770533 2.436318 23 C 5.075500 5.073333 2.792495 5.193703 6.529357 24 C 4.941009 5.523346 7.021045 5.352724 3.585948 25 C 5.612395 3.475148 4.082743 6.531266 6.171750 26 C 6.160047 6.702864 8.326523 6.588483 4.722505 27 C 5.225864 5.710012 7.008845 5.442177 4.126440 28 C 7.353917 7.816480 9.424260 7.674050 5.972483 29 C 6.587248 6.980368 8.277319 6.710057 5.511134 30 C 7.538296 7.938095 9.403693 7.727701 6.302803 31 C 8.919002 9.261717 10.705422 9.041704 7.719909 32 H 1.093370 2.820467 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184146 2.624526 34 H 2.746416 1.088995 2.863248 4.224678 3.072340 35 H 2.167545 4.191447 3.541566 1.090542 2.755586 36 H 2.171109 4.245533 2.704409 1.092563 3.447502 37 H 2.163677 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713671 3.780687 3.754842 39 H 3.754621 3.880248 2.130405 3.633751 4.938846 40 H 5.160709 5.067990 3.424296 5.641657 6.474510 41 H 5.625667 5.706041 3.422494 5.392157 7.024245 42 H 4.987946 2.864166 3.752787 6.272080 5.569084 43 H 4.950316 5.421682 7.181547 5.813783 3.495956 44 H 6.467530 4.458257 4.880722 7.254566 7.021153 45 H 6.338562 6.920603 8.607333 6.861664 4.845967 46 H 4.582872 5.062813 6.147744 4.727722 3.726420 47 H 8.289245 8.742224 10.415546 8.629915 6.866062 48 H 7.054414 7.379867 8.513107 7.064625 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630545 6.796695 0.000000 19 C 1.383865 2.783043 7.992288 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512203 4.146610 6.838976 4.231647 4.779702 22 C 6.655546 7.280629 1.367524 8.010965 8.550805 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900526 7.769763 1.475712 9.254047 9.142605 25 C 4.684388 4.172366 7.311601 5.295855 4.835219 26 C 9.124098 9.134298 2.510020 10.489375 10.501545 27 C 8.073689 7.529179 2.484021 9.380161 8.907306 28 C 10.313377 10.123050 3.780481 11.671347 11.503162 29 C 9.392470 8.694709 3.763646 10.680721 10.061185 30 C 10.434954 9.928158 4.269690 11.759678 11.305395 31 C 11.782684 11.147533 5.704853 13.092392 12.514307 32 H 2.751628 3.851077 4.310075 3.981717 4.821301 33 H 4.138234 4.472328 3.619651 5.461277 5.724295 34 H 2.923687 4.160112 4.698715 4.202659 5.157698 35 H 4.564435 3.834094 4.110045 5.586319 4.990234 36 H 3.375780 3.006449 5.356518 4.162744 3.855263 37 H 4.557379 4.631746 4.321676 5.525833 5.585497 38 H 3.997462 2.872395 4.913054 5.045465 4.186749 39 H 3.350795 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413436 4.633240 7.090485 4.059974 5.146722 43 H 7.572832 8.317700 2.212357 8.917988 9.575037 44 H 5.568860 4.711400 8.037532 6.063859 5.265451 45 H 9.262023 9.535379 2.740327 10.627909 10.875469 46 H 7.296730 6.558372 2.673252 8.561039 7.928143 47 H 11.252742 11.158059 4.654797 12.618366 12.535887 48 H 9.717797 8.765424 4.630817 10.952202 10.099586 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793431 8.844268 0.000000 24 C 7.842892 2.537896 9.783394 0.000000 25 C 2.091282 7.716054 5.337623 8.015649 0.000000 26 C 8.968574 3.031573 11.090633 1.400532 9.218895 27 C 7.911750 3.763486 9.721578 1.400280 7.722692 28 C 9.999006 4.411665 12.189173 2.421699 10.037873 29 C 9.059515 4.946477 10.951923 2.422017 8.677915 30 C 10.040918 5.207936 12.127678 2.794162 9.793518 31 C 11.272901 6.619143 13.399372 4.229348 10.874082 32 H 4.832728 4.221107 4.846569 5.693977 5.970466 33 H 3.238959 3.841559 6.110555 4.617339 3.884533 34 H 2.644533 4.519189 5.146455 5.957253 4.136237 35 H 6.343419 4.880600 5.735337 4.918565 6.513548 36 H 6.019903 5.791771 4.337564 6.413335 6.495716 37 H 6.910563 4.657016 5.955682 5.393458 7.551916 38 H 3.704682 5.656249 5.087380 5.588677 3.184518 39 H 4.595937 7.261577 3.369160 7.389748 4.182966 40 H 4.722144 8.516180 2.161388 9.973684 6.026411 41 H 5.584143 9.420611 2.144251 9.811960 5.309048 42 H 1.080325 6.935555 4.875536 8.213521 3.150641 43 H 7.626833 1.079885 9.814518 2.942677 8.520640 44 H 3.135540 8.553149 5.900940 8.605724 1.080410 45 H 9.184276 2.744570 11.344295 2.162199 9.659368 46 H 7.221957 4.025506 8.807295 2.146580 6.913748 47 H 10.899154 5.074821 13.184697 3.404353 11.000424 48 H 9.326876 5.884771 11.093172 3.404988 8.707334 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391042 33 H 5.757480 4.828203 6.832103 6.066788 6.965405 34 H 7.023420 6.362494 8.230677 7.672576 8.517320 35 H 6.212371 4.762274 7.163736 5.942842 7.048799 36 H 7.669817 6.423048 8.738880 7.661728 8.736525 37 H 6.492510 5.654672 7.606958 6.901303 7.786420 38 H 6.948160 5.177778 7.789820 6.254115 7.489398 39 H 8.782787 6.971153 9.663787 8.044019 9.336551 40 H 11.150998 10.207366 12.381702 11.535184 12.558729 41 H 11.193704 9.449227 12.122563 10.524485 11.819392 42 H 9.270869 8.448392 10.383490 9.653772 10.558102 43 H 2.929469 4.299334 4.257899 5.300035 5.282888 44 H 9.812723 8.162226 10.524418 8.998343 10.153192 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279784 3.311405 0.000000 34 H 9.881619 2.593497 1.778245 0.000000 35 H 8.298147 3.058454 4.283795 4.731118 0.000000 36 H 10.024227 2.492586 4.743925 4.530577 1.775881 37 H 9.105321 2.474358 4.898115 4.856639 1.774419 38 H 8.656403 4.034876 2.572681 3.479114 3.481533 39 H 10.486956 4.306994 4.508515 4.617252 3.520160 40 H 13.918155 4.511764 6.141405 4.678059 6.461835 41 H 12.964745 5.797300 6.571439 6.157509 5.546189 42 H 11.838324 4.756449 3.632054 2.540604 6.742312 43 H 6.622803 5.156435 4.671921 5.293437 5.938701 44 H 11.138582 6.907506 4.774803 5.187903 7.120410 45 H 4.583631 6.828215 6.012144 7.076309 6.644633 46 H 4.597356 5.589824 4.283211 5.827525 3.960714 47 H 2.675805 8.947587 7.746667 9.088694 8.163808 48 H 2.675812 8.059966 6.517545 8.175636 6.188157 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815710 0.000000 39 H 3.152541 4.691466 2.393582 0.000000 40 H 4.970560 6.179402 6.022935 4.948347 0.000000 41 H 4.520237 6.286868 4.733697 2.493945 4.298062 42 H 6.245970 7.042933 4.522057 5.254047 4.318843 43 H 6.830351 5.623627 6.644737 8.319408 9.355928 44 H 7.183437 8.308054 3.708364 4.557561 6.825337 45 H 7.949718 6.655163 7.500106 9.294507 11.201767 46 H 5.631575 5.100244 4.219211 5.944295 9.440549 47 H 9.706804 8.492910 8.836084 10.724625 13.291462 48 H 7.932152 7.349025 6.309512 8.009281 11.863947 41 42 43 44 45 41 H 0.000000 42 H 6.041883 0.000000 43 H 10.463815 7.606609 0.000000 44 H 5.539636 4.166563 9.360721 0.000000 45 H 11.637220 9.364670 2.295273 10.334923 0.000000 46 H 8.426096 7.827853 4.765967 7.323203 4.294920 47 H 13.175582 11.237036 4.714672 11.497225 2.454835 48 H 10.460050 10.014707 6.315965 8.904550 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627183 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9298697633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8877528788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000003 0.000002 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 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1680. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2273 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2598 192. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000503 -0.000003455 -0.000002351 2 9 0.000000398 -0.000002281 -0.000000340 3 9 -0.000000353 0.000001994 0.000000445 4 8 -0.000000278 0.000001661 0.000000632 5 7 0.000000149 -0.000000852 0.000003436 6 7 -0.000000125 -0.000000425 -0.000001508 7 7 0.000000093 0.000000594 0.000004047 8 7 0.000000383 -0.000000933 0.000005661 9 7 -0.000000415 0.000001846 -0.000000554 10 6 -0.000000025 0.000000133 0.000000213 11 6 0.000000046 -0.000000363 -0.000001752 12 6 0.000000265 -0.000001409 0.000001423 13 6 -0.000000135 0.000000693 0.000000264 14 6 -0.000000267 0.000001138 -0.000003089 15 6 0.000000277 -0.000001265 -0.000001915 16 6 0.000000121 -0.000000523 -0.000000079 17 6 -0.000000413 0.000002418 0.000000570 18 6 0.000000245 -0.000001530 -0.000001826 19 6 -0.000000029 -0.000000181 -0.000000066 20 6 -0.000000514 0.000002866 0.000000675 21 6 0.000000309 -0.000001651 0.000004148 22 6 0.000000537 -0.000003220 -0.000002075 23 6 -0.000000198 0.000001557 0.000000493 24 6 0.000000138 -0.000000793 -0.000001538 25 6 -0.000000080 0.000000689 0.000005594 26 6 0.000000323 -0.000001751 -0.000002051 27 6 -0.000000174 0.000000963 -0.000000875 28 6 0.000000074 -0.000001054 -0.000001817 29 6 -0.000000224 0.000001543 -0.000000474 30 6 -0.000000146 0.000000600 -0.000001084 31 6 -0.000000188 0.000001427 -0.000000755 32 1 0.000000186 -0.000001367 -0.000002162 33 1 0.000000293 -0.000001464 0.000001579 34 1 0.000000481 -0.000002525 0.000001079 35 1 -0.000000449 0.000002161 -0.000002695 36 1 -0.000000375 0.000001733 -0.000003050 37 1 -0.000000210 0.000000696 -0.000004448 38 1 -0.000000258 0.000001826 0.000001905 39 1 -0.000000573 0.000003398 0.000000789 40 1 0.000000223 -0.000001179 -0.000000193 41 1 -0.000000716 0.000004222 0.000000937 42 1 0.000000567 -0.000002819 0.000003729 43 1 0.000000740 -0.000004352 -0.000002307 44 1 -0.000000144 0.000001626 0.000006564 45 1 0.000000474 -0.000003073 -0.000002578 46 1 -0.000000306 0.000001625 -0.000000461 47 1 0.000000283 -0.000001832 -0.000002129 48 1 -0.000000509 0.000002889 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006564 RMS 0.000001808 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 0.000000038 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 138 139 223 DE= -2.64D-11 DEPred=-3.39D-11 R= 7.77D-01 Trust test= 7.77D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00404 0.00473 0.00614 0.00707 Eigenvalues --- 0.01032 0.01085 0.01199 0.01568 0.01766 Eigenvalues --- 0.01839 0.01918 0.02011 0.02105 0.02120 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02237 0.02252 0.02261 0.02275 0.02285 Eigenvalues --- 0.02302 0.02332 0.02360 0.02423 0.02493 Eigenvalues --- 0.02560 0.02762 0.03973 0.04106 0.04822 Eigenvalues --- 0.04985 0.05316 0.05558 0.05613 0.05671 Eigenvalues --- 0.05848 0.06436 0.06908 0.07116 0.07167 Eigenvalues --- 0.08339 0.08479 0.08607 0.09368 0.12436 Eigenvalues --- 0.14554 0.15385 0.15742 0.15889 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16020 Eigenvalues --- 0.16050 0.16100 0.16237 0.16596 0.17359 Eigenvalues --- 0.19025 0.19551 0.21917 0.22094 0.22533 Eigenvalues --- 0.22923 0.23211 0.23412 0.23995 0.24374 Eigenvalues --- 0.24673 0.24872 0.25035 0.25089 0.25321 Eigenvalues --- 0.25868 0.26421 0.26702 0.27583 0.28834 Eigenvalues --- 0.29311 0.29829 0.30546 0.31895 0.32453 Eigenvalues --- 0.32851 0.33873 0.34511 0.34558 0.34622 Eigenvalues --- 0.34680 0.34986 0.35077 0.35343 0.35481 Eigenvalues --- 0.35509 0.35558 0.35633 0.35656 0.35725 Eigenvalues --- 0.35805 0.36062 0.36108 0.36449 0.37909 Eigenvalues --- 0.39864 0.40915 0.42226 0.42628 0.43191 Eigenvalues --- 0.43917 0.44122 0.45967 0.46702 0.46757 Eigenvalues --- 0.46957 0.47434 0.47655 0.47795 0.48236 Eigenvalues --- 0.49113 0.50377 0.51009 0.52405 0.52650 Eigenvalues --- 0.53786 0.54974 0.56313 0.61101 0.63261 Eigenvalues --- 0.66479 0.76164 1.31011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.80363822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06267665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.314431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701346 2.596188 2 9 0 -3.549685 -0.999798 1.766536 3 9 0 -6.991867 -0.956852 -1.398961 4 8 0 -0.814832 0.236470 -1.265656 5 7 0 -2.119173 2.019124 0.700673 6 7 0 1.555768 -1.052696 0.249864 7 7 0 -1.848917 2.725757 -0.421599 8 7 0 -3.658745 3.572149 0.623500 9 7 0 8.633137 0.990355 -1.670465 10 6 0 -1.514147 -0.222376 -0.134592 11 6 0 -0.878719 -1.580864 0.288815 12 6 0 -1.367171 0.817512 1.004015 13 6 0 -2.998762 -0.433025 -0.467691 14 6 0 -0.818953 -2.561866 -0.886565 15 6 0 0.489496 -1.408414 0.897812 16 6 0 -3.943043 -0.806077 0.487347 17 6 0 -3.470916 -0.247503 -1.767019 18 6 0 2.659020 -0.984282 1.074835 19 6 0 -5.286140 -0.988386 0.208174 20 6 0 -4.810076 -0.419802 -2.100270 21 6 0 -3.203767 2.529759 1.300515 22 6 0 2.417582 -1.300403 2.383230 23 6 0 -5.695402 -0.787341 -1.100639 24 6 0 3.954069 -0.573988 0.498437 25 6 0 -2.799251 3.644584 -0.421981 26 6 0 5.152257 -0.726577 1.207344 27 6 0 3.990497 -0.017015 -0.785790 28 6 0 6.357685 -0.323869 0.655584 29 6 0 5.190528 0.387195 -1.349119 30 6 0 6.379741 0.236141 -0.627240 31 6 0 7.625937 0.652970 -1.204307 32 1 0 -1.530212 -1.997647 1.061670 33 1 0 -0.313019 1.081595 1.107505 34 1 0 -1.735189 0.429375 1.952605 35 1 0 -0.160323 -2.178879 -1.666827 36 1 0 -1.815106 -2.714649 -1.308503 37 1 0 -0.436404 -3.527085 -0.546700 38 1 0 -1.012704 1.183278 -1.366111 39 1 0 -2.758109 0.033304 -2.532455 40 1 0 -5.983042 -1.274836 0.985316 41 1 0 -5.163982 -0.273351 -3.113404 42 1 0 -3.613117 2.120644 2.212743 43 1 0 3.102497 -1.307231 3.218093 44 1 0 -2.866879 4.390552 -1.200598 45 1 0 5.152772 -1.174213 2.194888 46 1 0 3.064210 0.097125 -1.336110 47 1 0 7.280693 -0.446803 1.210488 48 1 0 5.210183 0.820101 -2.342801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073739 3.506611 6.083424 2.957298 0.000000 6 N 2.560114 5.326231 8.705738 3.094914 4.810873 7 N 5.960649 4.643308 6.400530 2.824591 1.353463 8 N 7.159236 4.713929 5.975943 4.773207 2.188179 9 N 9.348038 12.813853 15.748209 9.486640 11.058609 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107307 6.372484 2.392313 3.829917 12 C 3.663066 2.940649 6.368662 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855133 14 C 3.920869 4.115324 6.398709 2.823899 5.019498 15 C 1.745048 4.151702 7.838997 3.014550 4.311848 16 C 5.234238 1.352251 3.588345 3.734384 3.369536 17 C 6.251304 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247136 9.962934 4.363002 5.656109 19 C 6.542567 2.333216 2.343797 4.864672 4.395151 20 C 7.400017 4.108183 2.353820 4.133914 4.586349 21 C 5.942868 3.576955 5.813203 4.189442 1.340487 22 C 1.715562 6.006575 10.146956 5.111247 5.867912 23 C 7.497680 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622054 11.115764 5.148910 6.606768 25 C 7.097832 5.188742 6.301248 4.032983 2.089253 26 C 4.705642 8.724170 12.422786 6.530646 7.789049 27 C 4.968936 8.020883 11.039547 4.835878 6.609349 28 C 6.079628 9.992350 13.521551 7.446485 8.794814 29 C 6.287198 9.382024 12.256414 6.007831 7.765086 30 C 6.759446 10.288401 13.446884 7.222843 8.784868 31 C 8.190483 11.681270 14.707468 8.451261 10.023098 32 H 2.775281 2.360256 6.080102 3.304466 4.075739 33 H 3.334538 3.904168 7.419209 2.568647 2.075251 34 H 3.346045 2.317229 6.386492 3.352831 2.059631 35 H 4.387960 4.966486 6.945149 2.534409 5.202440 36 H 4.787584 3.924964 5.467804 3.116326 5.151490 37 H 3.827541 4.629336 7.092711 3.850253 5.928581 38 H 5.212929 4.584274 6.350719 0.972466 2.488876 39 H 6.458441 4.491683 4.493320 2.328601 3.847705 40 H 6.948980 2.570443 2.608375 5.836207 5.085340 41 H 8.352835 5.191097 2.597624 4.752809 5.391983 42 H 5.822938 3.152821 5.825061 4.845593 2.128035 43 H 2.452448 6.815648 11.105681 6.150812 6.683403 44 H 8.043887 6.190798 6.756450 4.633738 3.130106 45 H 4.439306 8.714738 12.667093 7.041143 8.081538 46 H 4.898185 7.387372 10.111356 3.882184 5.891521 47 H 6.780267 10.858732 14.518104 8.493272 9.731299 48 H 7.108246 9.845505 12.366828 6.148307 8.026198 6 7 8 9 10 6 N 0.000000 7 N 5.130249 0.000000 8 N 6.979967 2.254792 0.000000 9 N 7.612547 10.697885 12.767862 0.000000 10 C 3.203376 2.980928 4.424073 10.334263 0.000000 11 C 2.491427 4.471349 5.864649 10.046161 1.558375 12 C 3.551056 2.430197 3.603350 10.353207 1.548997 13 C 4.652163 3.361870 4.203295 11.780227 1.536037 14 C 3.034529 5.407030 6.926099 10.127921 2.553815 15 C 1.297424 4.929544 6.487616 8.869556 2.546985 16 C 5.509459 4.205401 4.389559 12.885792 2.574306 17 C 5.475738 3.644353 4.509944 12.167568 2.548410 18 C 1.379284 6.027040 7.802495 6.864833 4.411183 19 C 6.842337 5.099605 4.859978 14.184180 3.864219 20 C 6.815251 4.634754 4.967913 13.523803 3.842657 21 C 6.049052 2.199935 1.323606 12.300764 3.533921 22 C 2.314160 6.502311 7.984996 7.766154 4.791666 23 C 7.380632 5.253417 5.111337 14.449634 4.328432 24 C 2.458210 6.738652 8.669546 5.389340 5.515953 25 C 6.440653 1.321884 1.355362 11.802675 4.085029 26 C 3.736022 7.974241 9.821084 4.831787 6.818794 27 C 2.841323 6.461748 8.566160 4.832345 5.546831 28 C 4.873828 8.820933 10.747505 3.509327 7.912042 29 C 4.223921 7.475490 9.609619 3.509790 6.841002 30 C 5.069628 8.599494 10.651972 2.595179 7.922525 31 C 6.470770 9.730465 11.798582 1.159993 9.244006 32 H 3.327948 4.961070 5.978735 10.940127 2.140769 33 H 2.963632 2.720370 4.198929 9.367985 2.164683 34 H 3.990772 3.305019 3.917093 10.997433 2.197733 35 H 2.808373 5.334548 7.110477 9.347139 2.829927 36 H 4.068586 5.512328 6.830481 11.091613 2.771294 37 H 3.275036 6.411620 7.883652 10.194444 3.500352 38 H 3.769350 1.992636 4.082498 9.652570 1.934928 39 H 5.246926 3.540006 4.826450 11.463833 2.713404 40 H 7.577856 5.922427 5.387627 15.027207 4.725769 41 H 7.554733 5.218248 5.569385 13.929807 4.711392 42 H 6.374979 3.227743 2.152822 12.896806 3.924971 43 H 3.356717 7.350433 8.732392 7.730775 5.807823 44 H 7.161885 2.101101 2.150388 12.001353 4.923957 45 H 4.091005 8.430861 10.131143 5.633760 7.126028 46 H 2.472408 5.646668 7.817544 5.650009 4.744163 47 H 5.836494 9.801971 11.669097 3.492051 8.899933 48 H 4.856339 7.559990 9.748364 3.492512 7.153989 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495295 0.000000 16 C 3.166985 3.088382 1.393891 3.838016 4.492071 17 C 3.567042 3.638492 1.394848 3.628275 4.912627 18 C 3.672784 4.411541 5.890142 4.293270 2.217670 19 C 4.447796 4.387817 2.448942 4.861074 5.831809 20 C 4.744613 4.798033 2.438513 4.689411 6.168575 21 C 4.829763 2.528396 3.456396 6.032852 5.414016 22 C 3.915461 4.551061 6.181980 4.770536 2.436318 23 C 5.075499 5.073332 2.792495 5.193700 6.529357 24 C 4.941010 5.523357 7.021049 5.352721 3.585949 25 C 5.612395 3.475148 4.082743 6.531266 6.171751 26 C 6.160047 6.702873 8.326526 6.588482 4.722505 27 C 5.225865 5.710030 7.008851 5.442172 4.126441 28 C 7.353917 7.816493 9.424264 7.674047 5.972483 29 C 6.587248 6.980389 8.277327 6.710051 5.511135 30 C 7.538296 7.938113 9.403699 7.727696 6.302803 31 C 8.919002 9.261736 10.705429 9.041698 7.719909 32 H 1.093370 2.820465 2.635077 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184148 2.624528 34 H 2.746416 1.088995 2.863247 4.224677 3.072342 35 H 2.167545 4.191448 3.541563 1.090542 2.755587 36 H 2.171109 4.245532 2.704407 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726293 38 H 3.224471 2.424237 2.713673 3.780689 3.754840 39 H 3.754625 3.880245 2.130405 3.633756 4.938849 40 H 5.160706 5.067991 3.424296 5.641649 6.474508 41 H 5.625670 5.706039 3.422494 5.392160 7.024247 42 H 4.987945 2.864167 3.752784 6.272078 5.569087 43 H 4.950316 5.421680 7.181546 5.813786 3.495957 44 H 6.467530 4.458257 4.880722 7.254566 7.021153 45 H 6.338562 6.920608 8.607334 6.861665 4.845967 46 H 4.582873 5.062834 6.147751 4.727715 3.726421 47 H 8.289245 8.742235 10.415549 8.629912 6.866062 48 H 7.054415 7.379890 8.513116 7.064617 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796697 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146603 6.838983 4.231646 4.779695 22 C 6.655545 7.280630 1.367524 8.010964 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900529 7.769767 1.475712 9.254049 9.142608 25 C 4.684391 4.172361 7.311606 5.295859 4.835215 26 C 9.124100 9.134301 2.510020 10.489376 10.501548 27 C 8.073695 7.529184 2.484021 9.380166 8.907310 28 C 10.313381 10.123054 3.780481 11.671350 11.503165 29 C 9.392477 8.694716 3.763646 10.680728 10.061190 30 C 10.434960 9.928164 4.269690 11.759683 11.305400 31 C 11.782691 11.147540 5.704853 13.092398 12.514312 32 H 2.751625 3.851081 4.310075 3.981715 4.821304 33 H 4.138234 4.472326 3.619659 5.461278 5.724294 34 H 2.923687 4.160110 4.698721 4.202658 5.157696 35 H 4.564430 3.834094 4.110046 5.586313 4.990233 36 H 3.375773 3.006452 5.356518 4.162735 3.855264 37 H 4.557374 4.631749 4.321675 5.525827 5.585498 38 H 3.997465 2.872397 4.913053 5.045468 4.186752 39 H 3.350795 1.082977 6.587360 3.865984 2.145381 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413435 4.633233 7.090494 4.059972 5.146713 43 H 7.572831 8.317700 2.212357 8.917988 9.575037 44 H 5.568864 4.711396 8.037537 6.063864 5.265448 45 H 9.262023 9.535381 2.740326 10.627909 10.875470 46 H 7.296737 6.558378 2.673253 8.561045 7.928149 47 H 11.252744 11.158062 4.654797 12.618368 12.535890 48 H 9.717806 8.765431 4.630817 10.952210 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793426 8.844268 0.000000 24 C 7.842907 2.537896 9.783396 0.000000 25 C 2.091282 7.716051 5.337623 8.015663 0.000000 26 C 8.968587 3.031573 11.090635 1.400532 9.218906 27 C 7.911774 3.763487 9.721582 1.400280 7.722716 28 C 9.999024 4.411665 12.189176 2.421699 10.037890 29 C 9.059543 4.946478 10.951928 2.422017 8.677945 30 C 10.040944 5.207937 12.127683 2.794162 9.793544 31 C 11.272931 6.619143 13.399377 4.229348 10.874113 32 H 4.832726 4.221107 4.846569 5.693976 5.970465 33 H 3.238959 3.841558 6.110554 4.617353 3.884532 34 H 2.644533 4.519190 5.146453 5.957264 4.136237 35 H 6.343418 4.880602 5.735333 4.918563 6.513548 36 H 6.019898 5.791773 4.337559 6.413333 6.495715 37 H 6.910561 4.657020 5.955678 5.393453 7.551916 38 H 3.704681 5.656243 5.087384 5.588681 3.184519 39 H 4.595929 7.261578 3.369160 7.389752 4.182957 40 H 4.722146 8.516179 2.161388 9.973686 6.026417 41 H 5.584134 9.420612 2.144251 9.811963 5.309041 42 H 1.080325 6.935557 4.875529 8.213537 3.150641 43 H 7.626832 1.079885 9.814518 2.942677 8.520637 44 H 3.135540 8.553146 5.900941 8.605737 1.080410 45 H 9.184283 2.744570 11.344296 2.162199 9.659373 46 H 7.221983 4.025507 8.807300 2.146580 6.913774 47 H 10.899171 5.074821 13.184699 3.404353 11.000440 48 H 9.326910 5.884771 11.093179 3.404988 8.707370 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391042 33 H 5.757490 4.828225 6.832119 6.066812 6.965426 34 H 7.023429 6.362511 8.230689 7.672595 8.517337 35 H 6.212371 4.762268 7.163734 5.942835 7.048794 36 H 7.669816 6.423044 8.738878 7.661723 8.736521 37 H 6.492507 5.654662 7.606952 6.901291 7.786410 38 H 6.948162 5.177788 7.789825 6.254128 7.489408 39 H 8.782791 6.971159 9.663791 8.044026 9.336556 40 H 11.150999 10.207370 12.381704 11.535189 12.558734 41 H 11.193707 9.449232 12.122567 10.524490 11.819396 42 H 9.270884 8.448416 10.383510 9.653800 10.558128 43 H 2.929469 4.299335 4.257899 5.300036 5.282889 44 H 9.812733 8.162249 10.524436 8.998373 10.153218 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279807 3.311404 0.000000 34 H 9.881638 2.593495 1.778245 0.000000 35 H 8.298141 3.058454 4.283799 4.731119 0.000000 36 H 10.024221 2.492585 4.743926 4.530574 1.775881 37 H 9.105308 2.474358 4.898117 4.856639 1.774419 38 H 8.656415 4.034876 2.572678 3.479113 3.481535 39 H 10.486962 4.306998 4.508513 4.617250 3.520165 40 H 13.918161 4.511761 6.141406 4.678059 6.461828 41 H 12.964750 5.797304 6.571438 6.157507 5.546190 42 H 11.838354 4.756447 3.632055 2.540605 6.742311 43 H 6.622803 5.156435 4.671919 5.293437 5.938705 44 H 11.138614 6.907505 4.774802 5.187903 7.120411 45 H 4.583630 6.828214 6.012149 7.076313 6.644635 46 H 4.597356 5.589825 4.283236 5.827545 3.960706 47 H 2.675805 8.947586 7.746680 9.088705 8.163807 48 H 2.675811 8.059966 6.517573 8.175658 6.188147 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152548 4.691472 2.393583 0.000000 40 H 4.970549 6.179393 6.022939 4.948347 0.000000 41 H 4.520240 6.286871 4.733699 2.493945 4.298062 42 H 6.245965 7.042930 4.522057 5.254039 4.318843 43 H 6.830353 5.623632 6.644730 8.319408 9.355927 44 H 7.183436 8.308054 3.708365 4.557553 6.825344 45 H 7.949718 6.655163 7.500104 9.294509 11.201765 46 H 5.631569 5.100232 4.219225 5.944301 9.440555 47 H 9.706802 8.492904 8.836088 10.724629 13.291463 48 H 7.932145 7.349010 6.309528 8.009288 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041873 0.000000 43 H 10.463816 7.606611 0.000000 44 H 5.539630 4.166563 9.360717 0.000000 45 H 11.637222 9.364679 2.295271 10.334928 0.000000 46 H 8.426101 7.827879 4.765968 7.323230 4.294920 47 H 13.175586 11.237054 4.714672 11.497241 2.454835 48 H 10.460056 10.014741 6.315966 8.904588 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295429363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874260523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2285 2029. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000600 -0.000003567 -0.000002281 2 9 0.000000381 -0.000002240 -0.000000358 3 9 -0.000000287 0.000002019 0.000000490 4 8 -0.000000243 0.000001637 0.000000671 5 7 0.000000344 -0.000000878 0.000003220 6 7 0.000000158 -0.000000399 -0.000001689 7 7 -0.000000112 0.000000531 0.000004098 8 7 0.000000222 -0.000000677 0.000005734 9 7 -0.000000389 0.000001970 -0.000000490 10 6 -0.000000026 0.000000202 0.000000129 11 6 -0.000000011 -0.000000366 -0.000001809 12 6 0.000000276 -0.000001371 0.000001543 13 6 -0.000000041 0.000000711 0.000000225 14 6 -0.000000238 0.000001158 -0.000003036 15 6 0.000000106 -0.000001172 -0.000001802 16 6 0.000000007 -0.000000612 0.000000023 17 6 -0.000000423 0.000002360 0.000000543 18 6 0.000000243 -0.000001522 -0.000001796 19 6 0.000000053 -0.000000136 0.000000071 20 6 -0.000000488 0.000002852 0.000000698 21 6 0.000000295 -0.000001605 0.000004155 22 6 0.000000494 -0.000003239 -0.000002214 23 6 -0.000000320 0.000001588 0.000000280 24 6 0.000000089 -0.000000804 -0.000001554 25 6 0.000000072 0.000000541 0.000005560 26 6 0.000000182 -0.000001828 -0.000002032 27 6 -0.000000177 0.000000863 -0.000000730 28 6 0.000000161 -0.000001134 -0.000001661 29 6 -0.000000428 0.000001651 -0.000000651 30 6 -0.000000211 0.000000607 -0.000000953 31 6 -0.000000015 0.000001358 -0.000000960 32 1 0.000000170 -0.000001384 -0.000002145 33 1 0.000000315 -0.000001511 0.000001595 34 1 0.000000485 -0.000002557 0.000001116 35 1 -0.000000420 0.000002174 -0.000002742 36 1 -0.000000352 0.000001737 -0.000003039 37 1 -0.000000209 0.000000704 -0.000004428 38 1 -0.000000329 0.000001788 0.000001903 39 1 -0.000000579 0.000003366 0.000000790 40 1 0.000000183 -0.000001137 -0.000000190 41 1 -0.000000692 0.000004193 0.000000957 42 1 0.000000618 -0.000002849 0.000003753 43 1 0.000000691 -0.000004356 -0.000002318 44 1 -0.000000154 0.000001634 0.000006559 45 1 0.000000487 -0.000003073 -0.000002638 46 1 -0.000000292 0.000001660 -0.000000456 47 1 0.000000296 -0.000001831 -0.000002146 48 1 -0.000000495 0.000002945 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000058 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 138 139 224 DE= -4.59D-11 DEPred=-4.31D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00306 0.00397 0.00486 0.00604 0.00704 Eigenvalues --- 0.01034 0.01079 0.01198 0.01566 0.01756 Eigenvalues --- 0.01845 0.01932 0.02013 0.02106 0.02121 Eigenvalues --- 0.02152 0.02167 0.02201 0.02206 0.02214 Eigenvalues --- 0.02236 0.02252 0.02261 0.02275 0.02285 Eigenvalues --- 0.02303 0.02331 0.02364 0.02423 0.02493 Eigenvalues --- 0.02569 0.02771 0.03967 0.04110 0.04797 Eigenvalues --- 0.04980 0.05317 0.05558 0.05613 0.05669 Eigenvalues --- 0.05846 0.06418 0.06892 0.07154 0.07170 Eigenvalues --- 0.08292 0.08458 0.08596 0.09368 0.12426 Eigenvalues --- 0.14549 0.15376 0.15748 0.15884 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16021 Eigenvalues --- 0.16050 0.16100 0.16234 0.16602 0.17355 Eigenvalues --- 0.19038 0.19551 0.21913 0.22092 0.22547 Eigenvalues --- 0.22923 0.23210 0.23439 0.23994 0.24402 Eigenvalues --- 0.24670 0.24872 0.25034 0.25104 0.25320 Eigenvalues --- 0.25871 0.26431 0.26703 0.27588 0.28820 Eigenvalues --- 0.29322 0.29810 0.30544 0.31894 0.32466 Eigenvalues --- 0.32857 0.33870 0.34511 0.34556 0.34622 Eigenvalues --- 0.34680 0.34982 0.35074 0.35343 0.35478 Eigenvalues --- 0.35504 0.35556 0.35634 0.35656 0.35724 Eigenvalues --- 0.35804 0.36062 0.36109 0.36449 0.37894 Eigenvalues --- 0.39876 0.40910 0.42219 0.42628 0.43201 Eigenvalues --- 0.43931 0.44120 0.45966 0.46715 0.46761 Eigenvalues --- 0.46946 0.47459 0.47655 0.47797 0.48278 Eigenvalues --- 0.49099 0.50377 0.51079 0.52411 0.52678 Eigenvalues --- 0.53848 0.54977 0.56313 0.61086 0.63276 Eigenvalues --- 0.66491 0.75677 1.30906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.67937152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05943705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 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0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00719 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000030 0.000004 NO Predicted change in Energy=-1.957747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701392 2.596179 2 9 0 -3.549681 -0.999758 1.766549 3 9 0 -6.991877 -0.956832 -1.398933 4 8 0 -0.814833 0.236444 -1.265674 5 7 0 -2.119142 2.019123 0.700655 6 7 0 1.555761 -1.052708 0.249861 7 7 0 -1.848894 2.725747 -0.421624 8 7 0 -3.658707 3.572155 0.623487 9 7 0 8.633116 0.990426 -1.670434 10 6 0 -1.514144 -0.222387 -0.134602 11 6 0 -0.878726 -1.580879 0.288809 12 6 0 -1.367147 0.817506 1.003997 13 6 0 -2.998763 -0.433026 -0.467689 14 6 0 -0.818964 -2.561886 -0.886567 15 6 0 0.489491 -1.408436 0.897807 16 6 0 -3.943043 -0.806054 0.487359 17 6 0 -3.470921 -0.247521 -1.767018 18 6 0 2.659013 -0.984301 1.074833 19 6 0 -5.286143 -0.988355 0.208195 20 6 0 -4.810084 -0.419814 -2.100261 21 6 0 -3.203729 2.529767 1.300504 22 6 0 2.417577 -1.300440 2.383224 23 6 0 -5.695409 -0.787327 -1.100620 24 6 0 3.954059 -0.573991 0.498440 25 6 0 -2.799222 3.644579 -0.422003 26 6 0 5.152250 -0.726591 1.207341 27 6 0 3.990481 -0.016989 -0.785774 28 6 0 6.357674 -0.323864 0.655587 29 6 0 5.190508 0.387239 -1.349098 30 6 0 6.379724 0.236174 -0.627225 31 6 0 7.625918 0.653023 -1.204285 32 1 0 -1.530222 -1.997654 1.061666 33 1 0 -0.312991 1.081581 1.107471 34 1 0 -1.735156 0.429379 1.952594 35 1 0 -0.160331 -2.178906 -1.666829 36 1 0 -1.815117 -2.714666 -1.308505 37 1 0 -0.436420 -3.527105 -0.546696 38 1 0 -1.012705 1.183252 -1.366138 39 1 0 -2.758115 0.033268 -2.532462 40 1 0 -5.983045 -1.274784 0.985345 41 1 0 -5.163992 -0.273376 -3.113395 42 1 0 -3.613071 2.120660 2.212738 43 1 0 3.102493 -1.307276 3.218087 44 1 0 -2.866852 4.390543 -1.200623 45 1 0 5.152769 -1.174248 2.194875 46 1 0 3.064193 0.097159 -1.336090 47 1 0 7.280684 -0.446806 1.210486 48 1 0 5.210160 0.820166 -2.342771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755349 4.676626 0.000000 4 O 4.599916 4.266376 6.292657 0.000000 5 N 5.073755 3.506596 6.083430 2.957298 0.000000 6 N 2.560114 5.326226 8.705735 3.094912 4.810849 7 N 5.960671 4.643293 6.400531 2.824594 1.353463 8 N 7.159251 4.713902 5.975945 4.773208 2.188179 9 N 9.348038 12.813829 15.748204 9.486626 11.058541 10 C 3.851078 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107317 6.372482 2.392313 3.829916 12 C 3.663082 2.940644 6.368667 2.407091 1.449619 13 C 5.014801 2.369919 4.133588 2.419611 2.855135 14 C 3.920859 4.115346 6.398716 2.823896 5.019499 15 C 1.745048 4.151703 7.838994 3.014556 4.311843 16 C 5.234239 1.352251 3.588344 3.734384 3.369530 17 C 6.251304 3.613608 3.610504 2.745973 3.613086 18 C 2.534346 6.247127 9.962929 4.363004 5.656088 19 C 6.542564 2.333216 2.343797 4.864671 4.395149 20 C 7.400014 4.108183 2.353820 4.133913 4.586361 21 C 5.942879 3.576930 5.813209 4.189442 1.340487 22 C 1.715562 6.006568 10.146950 5.111257 5.867909 23 C 7.497677 3.587469 1.341101 4.989526 4.889830 24 C 3.981616 7.622039 11.115759 5.148906 6.606731 25 C 7.097852 5.188720 6.301248 4.032984 2.089253 26 C 4.705643 8.724158 12.422781 6.530645 7.789018 27 C 4.968935 8.020862 11.039540 4.835864 6.609290 28 C 6.079628 9.992334 13.521546 7.446479 8.794772 29 C 6.287197 9.382000 12.256407 6.007814 7.765019 30 C 6.759445 10.288380 13.446877 7.222830 8.784810 31 C 8.190483 11.681247 14.707462 8.451247 10.023034 32 H 2.775280 2.360269 6.080093 3.304465 4.075740 33 H 3.334564 3.904167 7.419212 2.568642 2.075251 34 H 3.346050 2.317228 6.386504 3.352830 2.059631 35 H 4.387952 4.966505 6.945160 2.534406 5.202439 36 H 4.787576 3.924994 5.467815 3.116320 5.151496 37 H 3.827522 4.629360 7.092716 3.850250 5.928581 38 H 5.212952 4.584267 6.350711 0.972466 2.488879 39 H 6.458443 4.491683 4.493320 2.328599 3.847720 40 H 6.948977 2.570444 2.608374 5.836207 5.085334 41 H 8.352831 5.191097 2.597624 4.752807 5.391999 42 H 5.822941 3.152794 5.825071 4.845591 2.128034 43 H 2.452447 6.815640 11.105673 6.150823 6.683402 44 H 8.043910 6.190777 6.756446 4.633741 3.130106 45 H 4.439307 8.714731 12.667089 7.041145 8.081521 46 H 4.898183 7.387348 10.111349 3.882165 5.891454 47 H 6.780268 10.858718 14.518098 8.493268 9.731262 48 H 7.108244 9.845478 12.366820 6.148285 8.026120 6 7 8 9 10 6 N 0.000000 7 N 5.130232 0.000000 8 N 6.979945 2.254793 0.000000 9 N 7.612548 10.697822 12.767785 0.000000 10 C 3.203367 2.980928 4.424071 10.334243 0.000000 11 C 2.491427 4.471349 5.864646 10.046162 1.558375 12 C 3.551030 2.430197 3.603350 10.353152 1.548997 13 C 4.652158 3.361869 4.203293 11.780213 1.536037 14 C 3.034535 5.407031 6.926100 10.127941 2.553816 15 C 1.297424 4.929545 6.487611 8.869557 2.546985 16 C 5.509455 4.205393 4.389544 12.885775 2.574307 17 C 5.475733 3.644362 4.509956 12.167561 2.548409 18 C 1.379284 6.027028 7.802474 6.864834 4.411177 19 C 6.842333 5.099598 4.859966 14.184167 3.864220 20 C 6.815248 4.634762 4.967926 13.523799 3.842657 21 C 6.049026 2.199934 1.323606 12.300689 3.533919 22 C 2.314160 6.502317 7.984992 7.766153 4.791667 23 C 7.380629 5.253418 5.111339 14.449627 4.328432 24 C 2.458209 6.738623 8.669508 5.389341 5.515941 25 C 6.440635 1.321884 1.355363 11.802604 4.085028 26 C 3.736021 7.974219 9.821052 4.831787 6.818785 27 C 2.841323 6.461695 8.566100 4.832346 5.546810 28 C 4.873828 8.820899 10.747460 3.509326 7.912029 29 C 4.223921 7.475427 9.609548 3.509792 6.840980 30 C 5.069627 8.599442 10.651909 2.595179 7.922506 31 C 6.470770 9.730405 11.798510 1.159993 9.243986 32 H 3.327949 4.961070 5.978732 10.940130 2.140769 33 H 2.963598 2.720370 4.198932 9.367918 2.164682 34 H 3.990741 3.305019 3.917093 10.997372 2.197734 35 H 2.808380 5.334548 7.110478 9.347159 2.829928 36 H 4.068591 5.512330 6.830486 11.091631 2.771297 37 H 3.275047 6.411620 7.883651 10.194477 3.500353 38 H 3.769348 1.992639 4.082499 9.652545 1.934927 39 H 5.246922 3.540023 4.826469 11.463830 2.713403 40 H 7.577852 5.922416 5.387607 15.027192 4.725770 41 H 7.554729 5.218261 5.569406 13.929807 4.711391 42 H 6.374949 3.227742 2.152822 12.896727 3.924968 43 H 3.356716 7.350442 8.732390 7.730774 5.807826 44 H 7.161871 2.101101 2.150388 12.001283 4.923957 45 H 4.091004 8.430854 10.131126 5.633759 7.126024 46 H 2.472408 5.646604 7.817476 5.650011 4.744138 47 H 5.836494 9.801942 11.669057 3.492049 8.899922 48 H 4.856339 7.559913 9.748279 3.492514 7.153963 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075553 0.000000 15 C 1.507525 2.900552 3.870907 2.495293 0.000000 16 C 3.166989 3.088382 1.393891 3.838031 4.492070 17 C 3.567036 3.638498 1.394848 3.628271 4.912624 18 C 3.672783 4.411519 5.890137 4.293273 2.217670 19 C 4.447798 4.387819 2.448942 4.861089 5.831807 20 C 4.744608 4.798040 2.438513 4.689409 6.168571 21 C 4.829759 2.528396 3.456394 6.032852 5.414008 22 C 3.915461 4.551055 6.181978 4.770532 2.436318 23 C 5.075497 5.073337 2.792495 5.193706 6.529354 24 C 4.941009 5.523322 7.021040 5.352730 3.585948 25 C 5.612394 3.475148 4.082740 6.531266 6.171750 26 C 6.160047 6.702844 8.326519 6.588486 4.722504 27 C 5.225864 5.709978 7.008837 5.442189 4.126440 28 C 7.353917 7.816456 9.424255 7.674055 5.972482 29 C 6.587247 6.980332 8.277311 6.710069 5.511134 30 C 7.538295 7.938063 9.403685 7.727710 6.302802 31 C 8.919002 9.261683 10.705415 9.041715 7.719909 32 H 1.093370 2.820469 2.635072 2.149385 2.110276 33 H 2.842350 1.091645 3.462446 4.184142 2.624523 34 H 2.746414 1.088995 2.863253 4.224678 3.072327 35 H 2.167545 4.191444 3.541572 1.090542 2.755586 36 H 2.171109 4.245536 2.704417 1.092563 3.447502 37 H 2.163677 4.706011 4.018105 1.092474 2.726290 38 H 3.224472 2.424239 2.713667 3.780685 3.754848 39 H 3.754616 3.880252 2.130405 3.633744 4.938846 40 H 5.160710 5.067991 3.424296 5.641667 6.474507 41 H 5.625662 5.706047 3.422494 5.392153 7.024242 42 H 4.987939 2.864165 3.752783 6.272077 5.569073 43 H 4.950316 5.421677 7.181544 5.813781 3.495956 44 H 6.467529 4.458257 4.880718 7.254567 7.021155 45 H 6.338561 6.920591 8.607330 6.861663 4.845967 46 H 4.582872 5.062774 6.147735 4.727737 3.726420 47 H 8.289245 8.742203 10.415541 8.629918 6.866062 48 H 7.054414 7.379826 8.513098 7.064640 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630539 6.796695 0.000000 19 C 1.383865 2.783043 7.992283 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512192 4.146615 6.838958 4.231639 4.779708 22 C 6.655540 7.280629 1.367524 8.010958 8.550802 23 C 2.364912 2.384077 8.635263 1.385968 1.384972 24 C 7.900519 7.769762 1.475712 9.254040 9.142604 25 C 4.684378 4.172372 7.311592 5.295847 4.835225 26 C 9.124091 9.134297 2.510020 10.489368 10.501544 27 C 8.073679 7.529177 2.484021 9.380153 8.907305 28 C 10.313369 10.123049 3.780481 11.671340 11.503161 29 C 9.392459 8.694707 3.763646 10.680713 10.061184 30 C 10.434944 9.928157 4.269690 11.759670 11.305395 31 C 11.782675 11.147532 5.704853 13.092384 12.514307 32 H 2.751626 3.851069 4.310076 3.981713 4.821292 33 H 4.138235 4.472328 3.619632 5.461279 5.724297 34 H 2.923692 4.160119 4.698690 4.202666 5.157707 35 H 4.564445 3.834096 4.110048 5.586329 4.990237 36 H 3.375796 3.006447 5.356520 4.162757 3.855262 37 H 4.557389 4.631744 4.321680 5.525841 5.585495 38 H 3.997458 2.872393 4.913058 5.045460 4.186746 39 H 3.350795 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647402 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413425 4.633244 7.090462 4.059968 5.146728 43 H 7.572825 8.317699 2.212357 8.917980 9.575034 44 H 5.568850 4.711405 8.037527 6.063850 5.265456 45 H 9.262018 9.535378 2.740326 10.627903 10.875467 46 H 7.296719 6.558369 2.673252 8.561031 7.928143 47 H 11.252734 11.158057 4.654797 12.618359 12.535886 48 H 9.717785 8.765421 4.630817 10.952193 10.099586 21 22 23 24 25 21 C 0.000000 22 C 6.887804 0.000000 23 C 4.793431 8.844263 0.000000 24 C 7.842866 2.537896 9.783390 0.000000 25 C 2.091282 7.716055 5.337622 8.015632 0.000000 26 C 8.968552 3.031574 11.090630 1.400531 9.218882 27 C 7.911712 3.763486 9.721574 1.400280 7.722660 28 C 9.998977 4.411666 12.189170 2.421699 10.037853 29 C 9.059472 4.946477 10.951919 2.422017 8.677878 30 C 10.040880 5.207936 12.127675 2.794162 9.793488 31 C 11.272860 6.619143 13.399369 4.229348 10.874048 32 H 4.832723 4.221107 4.846561 5.693977 5.970463 33 H 3.238962 3.841558 6.110557 4.617309 3.884533 34 H 2.644533 4.519171 5.146464 5.957221 4.136237 35 H 6.343417 4.880599 5.735344 4.918571 6.513549 36 H 6.019904 5.791770 4.337570 6.413340 6.495717 37 H 6.910560 4.657013 5.955684 5.393468 7.551916 38 H 3.704682 5.656259 5.087377 5.588675 3.184520 39 H 4.595945 7.261579 3.369160 7.389750 4.182977 40 H 4.722133 8.516171 2.161388 9.973676 6.026399 41 H 5.584152 9.420609 2.144251 9.811961 5.309059 42 H 1.080325 6.935539 4.875537 8.213490 3.150641 43 H 7.626825 1.079885 9.814512 2.942677 8.520643 44 H 3.135540 8.553154 5.900938 8.605710 1.080410 45 H 9.184262 2.744572 11.344291 2.162199 9.659363 46 H 7.221914 4.025505 8.807291 2.146579 6.913709 47 H 10.899128 5.074822 13.184694 3.404353 11.000407 48 H 9.326827 5.884770 11.093169 3.404988 8.707288 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803841 6.149328 8.073746 7.527796 8.391042 33 H 5.757457 4.828157 6.832074 6.066741 6.965365 34 H 7.023392 6.362455 8.230644 7.672534 8.517281 35 H 6.212374 4.762287 7.163741 5.942856 7.048809 36 H 7.669819 6.423058 8.738885 7.661739 8.736534 37 H 6.492515 5.654690 7.606967 6.901323 7.786435 38 H 6.948162 5.177767 7.789817 6.254101 7.489389 39 H 8.782789 6.971154 9.663788 8.044020 9.336552 40 H 11.150990 10.207357 12.381694 11.535174 12.558720 41 H 11.193704 9.449230 12.122565 10.524488 11.819394 42 H 9.270842 8.448351 10.383457 9.653727 10.558060 43 H 2.929471 4.299333 4.257899 5.300034 5.282888 44 H 9.812714 8.162197 10.524402 8.998309 10.153165 45 H 1.084261 3.402121 2.131749 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279743 3.311410 0.000000 34 H 9.881579 2.593500 1.778245 0.000000 35 H 8.298158 3.058454 4.283786 4.731116 0.000000 36 H 10.024237 2.492586 4.743924 4.530583 1.775881 37 H 9.105338 2.474359 4.898110 4.856638 1.774419 38 H 8.656392 4.034875 2.572679 3.479115 3.481531 39 H 10.486958 4.306985 4.508515 4.617259 3.520158 40 H 13.918146 4.511762 6.141408 4.678066 6.461847 41 H 12.964749 5.797289 6.571441 6.157519 5.546190 42 H 11.838280 4.756442 3.632056 2.540604 6.742309 43 H 6.622803 5.156435 4.671923 5.293420 5.938700 44 H 11.138550 6.907503 4.774803 5.187903 7.120412 45 H 4.583631 6.828216 6.012132 7.076286 6.644631 46 H 4.597357 5.589823 4.283158 5.827483 3.960734 47 H 2.675805 8.947589 7.746642 9.088663 8.163811 48 H 2.675812 8.059966 6.517492 8.175591 6.188174 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980069 4.815708 0.000000 39 H 3.152531 4.691458 2.393582 0.000000 40 H 4.970576 6.179413 6.022931 4.948347 0.000000 41 H 4.520231 6.286862 4.733695 2.493945 4.298062 42 H 6.245972 7.042928 4.522056 5.254054 4.318832 43 H 6.830349 5.623623 6.644749 8.319410 9.355917 44 H 7.183438 8.308055 3.708366 4.557573 6.825324 45 H 7.949717 6.655162 7.500112 9.294508 11.201760 46 H 5.631588 5.100267 4.219193 5.944296 9.440540 47 H 9.706807 8.492916 8.836083 10.724626 13.291454 48 H 7.932166 7.349049 6.309492 8.009282 11.863937 41 42 43 44 45 41 H 0.000000 42 H 6.041893 0.000000 43 H 10.463813 7.606594 0.000000 44 H 5.539647 4.166563 9.360728 0.000000 45 H 11.637219 9.364651 2.295275 10.334923 0.000000 46 H 8.426099 7.827809 4.765965 7.323168 4.294920 47 H 13.175583 11.237005 4.714674 11.497212 2.454835 48 H 10.460054 10.014657 6.315964 8.904506 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627184 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9307027371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8885858239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000404 -0.000003342 -0.000002395 2 9 0.000000374 -0.000002257 -0.000000458 3 9 -0.000000458 0.000001984 0.000000411 4 8 -0.000000290 0.000001655 0.000000458 5 7 -0.000000073 -0.000000955 0.000003355 6 7 -0.000000113 -0.000000401 -0.000001445 7 7 0.000000187 0.000000644 0.000003937 8 7 0.000000441 -0.000000902 0.000005572 9 7 -0.000000370 0.000001856 -0.000000636 10 6 0.000000018 0.000000098 0.000000405 11 6 0.000000159 -0.000000502 -0.000001712 12 6 0.000000296 -0.000001264 0.000001437 13 6 -0.000000194 0.000000635 0.000000063 14 6 -0.000000330 0.000001147 -0.000003152 15 6 0.000000275 -0.000001247 -0.000001857 16 6 0.000000276 -0.000000564 0.000000124 17 6 -0.000000460 0.000002464 0.000000559 18 6 0.000000144 -0.000001487 -0.000001832 19 6 -0.000000156 -0.000000165 -0.000000131 20 6 -0.000000465 0.000002857 0.000000670 21 6 0.000000486 -0.000001629 0.000004269 22 6 0.000000643 -0.000003287 -0.000002049 23 6 -0.000000070 0.000001590 0.000000547 24 6 0.000000176 -0.000000842 -0.000001527 25 6 -0.000000161 0.000000619 0.000005732 26 6 0.000000395 -0.000001664 -0.000002049 27 6 -0.000000191 0.000000964 -0.000000994 28 6 0.000000055 -0.000001057 -0.000001851 29 6 -0.000000106 0.000001521 -0.000000377 30 6 -0.000000062 0.000000642 -0.000001206 31 6 -0.000000432 0.000001362 -0.000000536 32 1 0.000000234 -0.000001396 -0.000002184 33 1 0.000000271 -0.000001414 0.000001657 34 1 0.000000402 -0.000002557 0.000001041 35 1 -0.000000458 0.000002166 -0.000002670 36 1 -0.000000408 0.000001755 -0.000003053 37 1 -0.000000232 0.000000701 -0.000004441 38 1 -0.000000179 0.000001896 0.000001914 39 1 -0.000000550 0.000003363 0.000000826 40 1 0.000000242 -0.000001201 -0.000000161 41 1 -0.000000752 0.000004236 0.000000943 42 1 0.000000481 -0.000002823 0.000003747 43 1 0.000000768 -0.000004381 -0.000002327 44 1 -0.000000134 0.000001598 0.000006549 45 1 0.000000466 -0.000003100 -0.000002579 46 1 -0.000000290 0.000001636 -0.000000441 47 1 0.000000268 -0.000001849 -0.000002145 48 1 -0.000000525 0.000002898 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006549 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000063 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 138 139 225 DE= 6.00D-11 DEPred=-1.96D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00306 0.00403 0.00480 0.00612 0.00708 Eigenvalues --- 0.01046 0.01087 0.01199 0.01568 0.01765 Eigenvalues --- 0.01843 0.01930 0.02012 0.02106 0.02121 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02237 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02303 0.02331 0.02364 0.02424 0.02493 Eigenvalues --- 0.02567 0.02769 0.03974 0.04111 0.04817 Eigenvalues --- 0.04986 0.05318 0.05558 0.05613 0.05671 Eigenvalues --- 0.05849 0.06430 0.06909 0.07153 0.07165 Eigenvalues --- 0.08333 0.08466 0.08605 0.09368 0.12439 Eigenvalues --- 0.14554 0.15379 0.15750 0.15890 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16021 Eigenvalues --- 0.16050 0.16101 0.16240 0.16597 0.17361 Eigenvalues --- 0.19036 0.19558 0.21915 0.22094 0.22545 Eigenvalues --- 0.22923 0.23216 0.23436 0.23999 0.24392 Eigenvalues --- 0.24674 0.24872 0.25035 0.25102 0.25325 Eigenvalues --- 0.25870 0.26433 0.26703 0.27585 0.28838 Eigenvalues --- 0.29320 0.29826 0.30550 0.31894 0.32462 Eigenvalues --- 0.32859 0.33875 0.34511 0.34558 0.34622 Eigenvalues --- 0.34680 0.34984 0.35078 0.35342 0.35481 Eigenvalues --- 0.35508 0.35558 0.35633 0.35657 0.35725 Eigenvalues --- 0.35806 0.36062 0.36109 0.36450 0.37908 Eigenvalues --- 0.39882 0.40913 0.42226 0.42629 0.43201 Eigenvalues --- 0.43937 0.44123 0.45967 0.46715 0.46748 Eigenvalues --- 0.46949 0.47459 0.47655 0.47796 0.48271 Eigenvalues --- 0.49103 0.50377 0.51034 0.52419 0.52661 Eigenvalues --- 0.53841 0.54980 0.56313 0.61113 0.63249 Eigenvalues --- 0.66448 0.76565 1.31060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.24962688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05740235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06017 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 0.00001 0.00001 -2.84315 D6 -0.75741 0.00000 0.00000 0.00001 0.00001 -0.75740 D7 1.35579 0.00000 0.00000 0.00001 0.00001 1.35580 D8 3.03743 -0.00000 0.00000 0.00000 0.00000 3.03744 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 -0.00000 0.00000 0.00000 0.00000 -1.02796 D11 1.05839 0.00000 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-0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000024 0.000004 NO Predicted change in Energy=-1.325240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701353 2.596186 2 9 0 -3.549683 -0.999792 1.766538 3 9 0 -6.991869 -0.956849 -1.398954 4 8 0 -0.814833 0.236464 -1.265661 5 7 0 -2.119168 2.019124 0.700668 6 7 0 1.555767 -1.052698 0.249863 7 7 0 -1.848916 2.725754 -0.421608 8 7 0 -3.658737 3.572152 0.623498 9 7 0 8.633134 0.990368 -1.670457 10 6 0 -1.514146 -0.222378 -0.134595 11 6 0 -0.878720 -1.580867 0.288813 12 6 0 -1.367167 0.817511 1.004010 13 6 0 -2.998762 -0.433026 -0.467691 14 6 0 -0.818956 -2.561870 -0.886565 15 6 0 0.489495 -1.408418 0.897811 16 6 0 -3.943043 -0.806074 0.487349 17 6 0 -3.470918 -0.247507 -1.767019 18 6 0 2.659019 -0.984285 1.074835 19 6 0 -5.286140 -0.988382 0.208179 20 6 0 -4.810079 -0.419805 -2.100268 21 6 0 -3.203758 2.529763 1.300514 22 6 0 2.417581 -1.300409 2.383229 23 6 0 -5.695403 -0.787339 -1.100634 24 6 0 3.954067 -0.573989 0.498438 25 6 0 -2.799248 3.644582 -0.421987 26 6 0 5.152257 -0.726583 1.207342 27 6 0 3.990494 -0.017006 -0.785785 28 6 0 6.357684 -0.323871 0.655584 29 6 0 5.190525 0.387207 -1.349112 30 6 0 6.379739 0.236147 -0.627236 31 6 0 7.625934 0.652980 -1.204301 32 1 0 -1.530213 -1.997648 1.061670 33 1 0 -0.313014 1.081594 1.107497 34 1 0 -1.735183 0.429377 1.952602 35 1 0 -0.160324 -2.178886 -1.666827 36 1 0 -1.815109 -2.714651 -1.308504 37 1 0 -0.436409 -3.527089 -0.546699 38 1 0 -1.012705 1.183273 -1.366118 39 1 0 -2.758111 0.033297 -2.532456 40 1 0 -5.983042 -1.274827 0.985323 41 1 0 -5.163986 -0.273356 -3.113401 42 1 0 -3.613105 2.120651 2.212745 43 1 0 3.102497 -1.307240 3.218092 44 1 0 -2.866877 4.390549 -1.200605 45 1 0 5.152772 -1.174226 2.194883 46 1 0 3.064207 0.097138 -1.336104 47 1 0 7.280692 -0.446811 1.210486 48 1 0 5.210180 0.820119 -2.342792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599905 4.266376 6.292658 0.000000 5 N 5.073742 3.506609 6.083424 2.957298 0.000000 6 N 2.560114 5.326229 8.705738 3.094914 4.810869 7 N 5.960654 4.643305 6.400527 2.824591 1.353463 8 N 7.159239 4.713927 5.975947 4.773209 2.188179 9 N 9.348038 12.813848 15.748210 9.486639 11.058597 10 C 3.851070 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107308 6.372484 2.392314 3.829917 12 C 3.663069 2.940648 6.368663 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855134 14 C 3.920867 4.115327 6.398711 2.823899 5.019498 15 C 1.745048 4.151701 7.838997 3.014552 4.311848 16 C 5.234237 1.352251 3.588345 3.734384 3.369535 17 C 6.251304 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247133 9.962933 4.363003 5.656106 19 C 6.542566 2.333216 2.343797 4.864672 4.395151 20 C 7.400016 4.108183 2.353820 4.133914 4.586351 21 C 5.942870 3.576954 5.813208 4.189444 1.340487 22 C 1.715562 6.006573 10.146955 5.111250 5.867913 23 C 7.497679 3.587469 1.341101 4.989526 4.889825 24 C 3.981617 7.622050 11.115764 5.148911 6.606762 25 C 7.097836 5.188738 6.301247 4.032984 2.089253 26 C 4.705642 8.724167 12.422786 6.530648 7.789046 27 C 4.968936 8.020879 11.039547 4.835876 6.609337 28 C 6.079628 9.992347 13.521551 7.446486 8.794809 29 C 6.287198 9.382019 12.256415 6.007829 7.765073 30 C 6.759446 10.288397 13.446884 7.222842 8.784859 31 C 8.190483 11.681265 14.707468 8.451261 10.023087 32 H 2.775280 2.360257 6.080100 3.304466 4.075739 33 H 3.334543 3.904168 7.419209 2.568647 2.075251 34 H 3.346046 2.317229 6.386494 3.352831 2.059631 35 H 4.387958 4.966489 6.945153 2.534409 5.202440 36 H 4.787582 3.924968 5.467806 3.116323 5.151490 37 H 3.827538 4.629338 7.092710 3.850252 5.928581 38 H 5.212934 4.584273 6.350717 0.972466 2.488877 39 H 6.458442 4.491682 4.493320 2.328600 3.847707 40 H 6.948978 2.570443 2.608375 5.836207 5.085339 41 H 8.352834 5.191097 2.597624 4.752809 5.391985 42 H 5.822937 3.152822 5.825069 4.845595 2.128035 43 H 2.452448 6.815646 11.105679 6.150816 6.683405 44 H 8.043892 6.190794 6.756446 4.633739 3.130106 45 H 4.439306 8.714736 12.667093 7.041145 8.081539 46 H 4.898185 7.387367 10.111356 3.882181 5.891506 47 H 6.780267 10.858729 14.518104 8.493274 9.731295 48 H 7.108245 9.845500 12.366829 6.148304 8.026182 6 7 8 9 10 6 N 0.000000 7 N 5.130247 0.000000 8 N 6.979964 2.254792 0.000000 9 N 7.612547 10.697877 12.767848 0.000000 10 C 3.203374 2.980927 4.424074 10.334260 0.000000 11 C 2.491427 4.471349 5.864649 10.046162 1.558375 12 C 3.551051 2.430197 3.603350 10.353197 1.548997 13 C 4.652162 3.361868 4.203298 11.780226 1.536038 14 C 3.034531 5.407029 6.926101 10.127926 2.553815 15 C 1.297424 4.929544 6.487616 8.869556 2.546985 16 C 5.509458 4.205398 4.389559 12.885789 2.574307 17 C 5.475738 3.644352 4.509949 12.167569 2.548410 18 C 1.379284 6.027039 7.802491 6.864833 4.411183 19 C 6.842336 5.099602 4.859979 14.184179 3.864220 20 C 6.815252 4.634752 4.967918 13.523805 3.842658 21 C 6.049047 2.199935 1.323606 12.300749 3.533922 22 C 2.314160 6.502314 7.984995 7.766153 4.791666 23 C 7.380632 5.253415 5.111341 14.449635 4.328432 24 C 2.458210 6.738649 8.669539 5.389340 5.515951 25 C 6.440650 1.321884 1.355362 11.802665 4.085029 26 C 3.736021 7.974241 9.821080 4.831787 6.818793 27 C 2.841324 6.461739 8.566148 4.832345 5.546827 28 C 4.873828 8.820931 10.747498 3.509326 7.912041 29 C 4.223922 7.475479 9.609605 3.509790 6.840998 30 C 5.069628 8.599487 10.651961 2.595179 7.922522 31 C 6.470770 9.730457 11.798569 1.159993 9.244003 32 H 3.327948 4.961069 5.978736 10.940128 2.140769 33 H 2.963626 2.720371 4.198929 9.367973 2.164683 34 H 3.990766 3.305019 3.917093 10.997422 2.197733 35 H 2.808375 5.334548 7.110480 9.347143 2.829928 36 H 4.068587 5.512326 6.830483 11.091617 2.771294 37 H 3.275040 6.411620 7.883653 10.194453 3.500352 38 H 3.769350 1.992636 4.082500 9.652567 1.934928 39 H 5.246926 3.540006 4.826456 11.463835 2.713403 40 H 7.577855 5.922423 5.387627 15.027205 4.725769 41 H 7.554733 5.218247 5.569391 13.929810 4.711392 42 H 6.374973 3.227743 2.152822 12.896789 3.924973 43 H 3.356717 7.350438 8.732392 7.730774 5.807824 44 H 7.161883 2.101101 2.150388 12.001344 4.923957 45 H 4.091005 8.430866 10.131142 5.633760 7.126028 46 H 2.472409 5.646654 7.817528 5.650009 4.744158 47 H 5.836494 9.801971 11.669093 3.492051 8.899932 48 H 4.856340 7.559975 9.748346 3.492511 7.153985 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910885 3.075547 0.000000 15 C 1.507525 2.900557 3.870908 2.495295 0.000000 16 C 3.166985 3.088382 1.393891 3.838018 4.492070 17 C 3.567041 3.638493 1.394848 3.628275 4.912627 18 C 3.672783 4.411537 5.890141 4.293271 2.217670 19 C 4.447796 4.387818 2.448942 4.861077 5.831808 20 C 4.744613 4.798034 2.438513 4.689411 6.168575 21 C 4.829764 2.528396 3.456399 6.032854 5.414015 22 C 3.915461 4.551060 6.181980 4.770535 2.436318 23 C 5.075499 5.073332 2.792495 5.193701 6.529357 24 C 4.941010 5.523351 7.021048 5.352724 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160047 6.702869 8.326525 6.588482 4.722504 27 C 5.225866 5.710020 7.008849 5.442178 4.126441 28 C 7.353917 7.816487 9.424264 7.674048 5.972482 29 C 6.587249 6.980378 8.277325 6.710057 5.511135 30 C 7.538296 7.938104 9.403698 7.727700 6.302803 31 C 8.919003 9.261727 10.705428 9.041702 7.719909 32 H 1.093369 2.820466 2.635076 2.149384 2.110276 33 H 2.842351 1.091645 3.462447 4.184147 2.624528 34 H 2.746416 1.088995 2.863248 4.224677 3.072339 35 H 2.167545 4.191448 3.541566 1.090542 2.755586 36 H 2.171109 4.245532 2.704407 1.092564 3.447503 37 H 2.163678 4.706013 4.018100 1.092474 2.726293 38 H 3.224471 2.424238 2.713672 3.780688 3.754842 39 H 3.754624 3.880246 2.130405 3.633754 4.938849 40 H 5.160706 5.067991 3.424296 5.641651 6.474507 41 H 5.625669 5.706040 3.422494 5.392159 7.024247 42 H 4.987946 2.864166 3.752788 6.272081 5.569085 43 H 4.950316 5.421681 7.181546 5.813785 3.495957 44 H 6.467530 4.458257 4.880720 7.254566 7.021154 45 H 6.338561 6.920607 8.607334 6.861662 4.845966 46 H 4.582874 5.062820 6.147749 4.727723 3.726421 47 H 8.289244 8.742231 10.415549 8.629913 6.866062 48 H 7.054416 7.379877 8.513114 7.064625 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796698 0.000000 19 C 1.383865 2.783044 7.992288 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512205 4.146609 6.838978 4.231649 4.779700 22 C 6.655544 7.280630 1.367524 8.010963 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900527 7.769767 1.475712 9.254048 9.142609 25 C 4.684389 4.172363 7.311605 5.295856 4.835216 26 C 9.124099 9.134302 2.510020 10.489375 10.501548 27 C 8.073693 7.529185 2.484021 9.380164 8.907311 28 C 10.313379 10.123055 3.780481 11.671348 11.503166 29 C 9.392474 8.694717 3.763646 10.680726 10.061191 30 C 10.434958 9.928165 4.269690 11.759682 11.305401 31 C 11.782689 11.147540 5.704853 13.092396 12.514313 32 H 2.751625 3.851078 4.310075 3.981714 4.821302 33 H 4.138234 4.472327 3.619655 5.461278 5.724294 34 H 2.923687 4.160111 4.698716 4.202659 5.157697 35 H 4.564433 3.834096 4.110046 5.586317 4.990236 36 H 3.375776 3.006450 5.356519 4.162739 3.855263 37 H 4.557374 4.631748 4.321678 5.525827 5.585497 38 H 3.997464 2.872397 4.913055 5.045467 4.186751 39 H 3.350795 1.082977 6.587361 3.865984 2.145381 40 H 2.151582 3.865429 8.647407 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413439 4.633239 7.090487 4.059977 5.146721 43 H 7.572830 8.317700 2.212357 8.917986 9.575037 44 H 5.568861 4.711396 8.037537 6.063860 5.265447 45 H 9.262022 9.535381 2.740326 10.627907 10.875471 46 H 7.296734 6.558379 2.673252 8.561043 7.928150 47 H 11.252743 11.158063 4.654797 12.618367 12.535891 48 H 9.717803 8.765432 4.630817 10.952208 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793431 8.844267 0.000000 24 C 7.842899 2.537896 9.783396 0.000000 25 C 2.091282 7.716054 5.337622 8.015659 0.000000 26 C 8.968582 3.031573 11.090635 1.400532 9.218906 27 C 7.911760 3.763487 9.721582 1.400280 7.722706 28 C 9.999017 4.411665 12.189176 2.421699 10.037887 29 C 9.059529 4.946478 10.951928 2.422017 8.677933 30 C 10.040932 5.207936 12.127683 2.794162 9.793536 31 C 11.272917 6.619143 13.399377 4.229348 10.874104 32 H 4.832727 4.221107 4.846567 5.693977 5.970465 33 H 3.238959 3.841559 6.110554 4.617346 3.884533 34 H 2.644533 4.519187 5.146454 5.957257 4.136237 35 H 6.343420 4.880601 5.735336 4.918565 6.513549 36 H 6.019901 5.791773 4.337561 6.413335 6.495714 37 H 6.910563 4.657020 5.955678 5.393458 7.551916 38 H 3.704683 5.656247 5.087382 5.588681 3.184520 39 H 4.595934 7.261579 3.369160 7.389753 4.182960 40 H 4.722147 8.516176 2.161388 9.973684 6.026413 41 H 5.584140 9.420612 2.144251 9.811965 5.309043 42 H 1.080325 6.935552 4.875536 8.213527 3.150641 43 H 7.626831 1.079885 9.814517 2.942677 8.520640 44 H 3.135540 8.553150 5.900939 8.605734 1.080410 45 H 9.184281 2.744570 11.344295 2.162199 9.659376 46 H 7.221967 4.025506 8.807300 2.146580 6.913760 47 H 10.899165 5.074821 13.184699 3.404353 11.000439 48 H 9.326892 5.884771 11.093179 3.404988 8.707354 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149329 8.073745 7.527797 8.391042 33 H 5.757487 4.828211 6.832112 6.066798 6.965415 34 H 7.023424 6.362500 8.230682 7.672583 8.517327 35 H 6.212370 4.762274 7.163735 5.942841 7.048798 36 H 7.669816 6.423048 8.738879 7.661728 8.736524 37 H 6.492509 5.654672 7.606956 6.901301 7.786417 38 H 6.948164 5.177785 7.789826 6.254124 7.489406 39 H 8.782792 6.971160 9.663793 8.044027 9.336558 40 H 11.150997 10.207368 12.381702 11.535187 12.558731 41 H 11.193708 9.449234 12.122569 10.524493 11.819399 42 H 9.270876 8.448401 10.383499 9.653784 10.558114 43 H 2.929469 4.299334 4.257898 5.300034 5.282888 44 H 9.812735 8.162240 10.524435 8.998363 10.153212 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279796 3.311405 0.000000 34 H 9.881627 2.593496 1.778245 0.000000 35 H 8.298145 3.058454 4.283797 4.731118 0.000000 36 H 10.024225 2.492586 4.743925 4.530575 1.775881 37 H 9.105317 2.474358 4.898117 4.856639 1.774419 38 H 8.656412 4.034876 2.572679 3.479114 3.481535 39 H 10.486964 4.306996 4.508513 4.617251 3.520165 40 H 13.918158 4.511760 6.141406 4.678060 6.461831 41 H 12.964753 5.797301 6.571438 6.157508 5.546193 42 H 11.838339 4.756448 3.632054 2.540605 6.742313 43 H 6.622802 5.156435 4.671921 5.293434 5.938703 44 H 11.138606 6.907504 4.774803 5.187903 7.120412 45 H 4.583630 6.828213 6.012150 7.076310 6.644632 46 H 4.597356 5.589826 4.283219 5.827531 3.960715 47 H 2.675805 8.947586 7.746676 9.088699 8.163806 48 H 2.675811 8.059967 6.517556 8.175644 6.188156 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815711 0.000000 39 H 3.152544 4.691469 2.393582 0.000000 40 H 4.970554 6.179394 6.022938 4.948347 0.000000 41 H 4.520238 6.286869 4.733699 2.493946 4.298062 42 H 6.245969 7.042932 4.522059 5.254046 4.318847 43 H 6.830353 5.623631 6.644735 8.319409 9.355924 44 H 7.183434 8.308054 3.708365 4.557555 6.825339 45 H 7.949716 6.655162 7.500108 9.294510 11.201764 46 H 5.631576 5.100245 4.219218 5.944302 9.440553 47 H 9.706802 8.492906 8.836090 10.724630 13.291462 48 H 7.932152 7.349023 6.309522 8.009290 11.863952 41 42 43 44 45 41 H 0.000000 42 H 6.041881 0.000000 43 H 10.463816 7.606606 0.000000 44 H 5.539630 4.166563 9.360721 0.000000 45 H 11.637222 9.364674 2.295273 10.334933 0.000000 46 H 8.426103 7.827862 4.765967 7.323217 4.294920 47 H 13.175587 11.237045 4.714672 11.497242 2.454835 48 H 10.460059 10.014722 6.315965 8.904573 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627182 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296324195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875155376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3028 1924. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2414 766. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000673 -0.000003566 -0.000002252 2 9 0.000000370 -0.000002259 -0.000000354 3 9 -0.000000311 0.000002007 0.000000480 4 8 -0.000000234 0.000001713 0.000000758 5 7 0.000000397 -0.000000812 0.000003044 6 7 0.000000318 -0.000000318 -0.000001731 7 7 -0.000000178 0.000000577 0.000004198 8 7 0.000000123 -0.000000642 0.000005667 9 7 -0.000000337 0.000001975 -0.000000505 10 6 -0.000000135 0.000000247 -0.000000026 11 6 -0.000000094 -0.000000308 -0.000001867 12 6 0.000000275 -0.000001353 0.000001494 13 6 -0.000000124 0.000000698 0.000000287 14 6 -0.000000240 0.000001134 -0.000003048 15 6 0.000000013 -0.000001274 -0.000001726 16 6 0.000000116 -0.000000540 -0.000000085 17 6 -0.000000342 0.000002379 0.000000664 18 6 0.000000352 -0.000001549 -0.000001615 19 6 0.000000096 -0.000000153 0.000000128 20 6 -0.000000476 0.000002869 0.000000650 21 6 0.000000298 -0.000001692 0.000004235 22 6 0.000000478 -0.000003209 -0.000002359 23 6 -0.000000354 0.000001580 0.000000279 24 6 0.000000015 -0.000000800 -0.000001586 25 6 0.000000245 0.000000457 0.000005533 26 6 0.000000106 -0.000001820 -0.000002080 27 6 -0.000000181 0.000000834 -0.000000639 28 6 0.000000167 -0.000001120 -0.000001684 29 6 -0.000000464 0.000001637 -0.000000651 30 6 -0.000000070 0.000000636 -0.000000968 31 6 -0.000000149 0.000001315 -0.000000918 32 1 0.000000172 -0.000001402 -0.000002115 33 1 0.000000329 -0.000001510 0.000001601 34 1 0.000000472 -0.000002575 0.000001144 35 1 -0.000000412 0.000002182 -0.000002749 36 1 -0.000000341 0.000001735 -0.000003031 37 1 -0.000000193 0.000000692 -0.000004429 38 1 -0.000000324 0.000001699 0.000001935 39 1 -0.000000600 0.000003356 0.000000774 40 1 0.000000167 -0.000001137 -0.000000186 41 1 -0.000000693 0.000004187 0.000000949 42 1 0.000000584 -0.000002856 0.000003792 43 1 0.000000643 -0.000004347 -0.000002362 44 1 -0.000000170 0.000001636 0.000006588 45 1 0.000000498 -0.000003075 -0.000002618 46 1 -0.000000276 0.000001658 -0.000000470 47 1 0.000000288 -0.000001832 -0.000002140 48 1 -0.000000494 0.000002949 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006588 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000058 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 138 139 226 DE= -2.82D-11 DEPred=-1.33D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00306 0.00387 0.00490 0.00602 0.00705 Eigenvalues --- 0.01041 0.01082 0.01199 0.01566 0.01759 Eigenvalues --- 0.01846 0.01937 0.02013 0.02106 0.02121 Eigenvalues --- 0.02152 0.02167 0.02201 0.02206 0.02214 Eigenvalues --- 0.02237 0.02252 0.02261 0.02275 0.02285 Eigenvalues --- 0.02304 0.02331 0.02366 0.02423 0.02493 Eigenvalues --- 0.02572 0.02776 0.03970 0.04111 0.04794 Eigenvalues --- 0.04982 0.05318 0.05558 0.05613 0.05669 Eigenvalues --- 0.05847 0.06410 0.06897 0.07150 0.07184 Eigenvalues --- 0.08292 0.08453 0.08597 0.09367 0.12425 Eigenvalues --- 0.14551 0.15374 0.15752 0.15886 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16022 Eigenvalues --- 0.16050 0.16100 0.16237 0.16610 0.17357 Eigenvalues --- 0.19042 0.19554 0.21912 0.22092 0.22554 Eigenvalues --- 0.22924 0.23210 0.23450 0.23998 0.24415 Eigenvalues --- 0.24671 0.24872 0.25035 0.25107 0.25319 Eigenvalues --- 0.25874 0.26430 0.26703 0.27590 0.28823 Eigenvalues --- 0.29335 0.29808 0.30545 0.31893 0.32480 Eigenvalues --- 0.32861 0.33870 0.34511 0.34557 0.34621 Eigenvalues --- 0.34681 0.34980 0.35074 0.35345 0.35476 Eigenvalues --- 0.35503 0.35556 0.35634 0.35656 0.35724 Eigenvalues --- 0.35804 0.36061 0.36110 0.36449 0.37904 Eigenvalues --- 0.39921 0.40912 0.42219 0.42628 0.43204 Eigenvalues --- 0.43929 0.44120 0.45968 0.46722 0.46761 Eigenvalues --- 0.46941 0.47463 0.47655 0.47802 0.48334 Eigenvalues --- 0.49086 0.50381 0.51083 0.52413 0.52664 Eigenvalues --- 0.53857 0.54990 0.56315 0.61100 0.63218 Eigenvalues --- 0.66469 0.76448 1.30968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.01191588D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05686058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -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 0.000112 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.406021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701393 2.596179 2 9 0 -3.549680 -0.999757 1.766550 3 9 0 -6.991877 -0.956832 -1.398931 4 8 0 -0.814834 0.236443 -1.265675 5 7 0 -2.119141 2.019123 0.700654 6 7 0 1.555761 -1.052707 0.249862 7 7 0 -1.848891 2.725747 -0.421625 8 7 0 -3.658706 3.572156 0.623483 9 7 0 8.633115 0.990428 -1.670433 10 6 0 -1.514144 -0.222388 -0.134603 11 6 0 -0.878726 -1.580879 0.288810 12 6 0 -1.367147 0.817506 1.003995 13 6 0 -2.998763 -0.433026 -0.467689 14 6 0 -0.818965 -2.561887 -0.886565 15 6 0 0.489490 -1.408437 0.897808 16 6 0 -3.943043 -0.806054 0.487359 17 6 0 -3.470921 -0.247522 -1.767018 18 6 0 2.659013 -0.984301 1.074834 19 6 0 -5.286143 -0.988354 0.208196 20 6 0 -4.810084 -0.419815 -2.100260 21 6 0 -3.203728 2.529768 1.300501 22 6 0 2.417577 -1.300441 2.383224 23 6 0 -5.695409 -0.787328 -1.100619 24 6 0 3.954058 -0.573990 0.498441 25 6 0 -2.799219 3.644579 -0.422005 26 6 0 5.152250 -0.726595 1.207339 27 6 0 3.990480 -0.016984 -0.785772 28 6 0 6.357674 -0.323868 0.655586 29 6 0 5.190507 0.387245 -1.349095 30 6 0 6.379724 0.236175 -0.627224 31 6 0 7.625917 0.653024 -1.204285 32 1 0 -1.530222 -1.997654 1.061667 33 1 0 -0.312990 1.081580 1.107470 34 1 0 -1.735156 0.429380 1.952593 35 1 0 -0.160332 -2.178908 -1.666828 36 1 0 -1.815119 -2.714666 -1.308504 37 1 0 -0.436422 -3.527106 -0.546694 38 1 0 -1.012703 1.183251 -1.366138 39 1 0 -2.758115 0.033265 -2.532462 40 1 0 -5.983045 -1.274783 0.985346 41 1 0 -5.163993 -0.273379 -3.113395 42 1 0 -3.613072 2.120660 2.212735 43 1 0 3.102493 -1.307278 3.218086 44 1 0 -2.866849 4.390544 -1.200626 45 1 0 5.152769 -1.174256 2.194871 46 1 0 3.064191 0.097168 -1.336085 47 1 0 7.280685 -0.446813 1.210483 48 1 0 5.210158 0.820176 -2.342766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755349 4.676626 0.000000 4 O 4.599918 4.266376 6.292657 0.000000 5 N 5.073757 3.506596 6.083431 2.957299 0.000000 6 N 2.560114 5.326225 8.705735 3.094912 4.810848 7 N 5.960672 4.643294 6.400533 2.824594 1.353463 8 N 7.159253 4.713903 5.975945 4.773208 2.188179 9 N 9.348038 12.813828 15.748204 9.486625 11.058539 10 C 3.851079 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107316 6.372482 2.392314 3.829917 12 C 3.663083 2.940644 6.368667 2.407091 1.449619 13 C 5.014801 2.369919 4.133588 2.419611 2.855135 14 C 3.920858 4.115346 6.398715 2.823896 5.019499 15 C 1.745048 4.151702 7.838993 3.014556 4.311844 16 C 5.234239 1.352251 3.588344 3.734384 3.369531 17 C 6.251305 3.613608 3.610504 2.745973 3.613087 18 C 2.534346 6.247126 9.962929 4.363005 5.656087 19 C 6.542564 2.333216 2.343797 4.864671 4.395149 20 C 7.400015 4.108183 2.353820 4.133913 4.586362 21 C 5.942881 3.576930 5.813208 4.189441 1.340487 22 C 1.715562 6.006568 10.146950 5.111258 5.867909 23 C 7.497677 3.587469 1.341101 4.989526 4.889831 24 C 3.981616 7.622038 11.115759 5.148906 6.606729 25 C 7.097853 5.188721 6.301250 4.032984 2.089253 26 C 4.705643 8.724157 12.422781 6.530645 7.789019 27 C 4.968934 8.020860 11.039540 4.835863 6.609286 28 C 6.079628 9.992334 13.521546 7.446480 8.794773 29 C 6.287197 9.381998 12.256407 6.007813 7.765014 30 C 6.759445 10.288379 13.446877 7.222830 8.784808 31 C 8.190483 11.681246 14.707461 8.451247 10.023031 32 H 2.775279 2.360268 6.080093 3.304465 4.075740 33 H 3.334566 3.904166 7.419212 2.568642 2.075251 34 H 3.346052 2.317227 6.386503 3.352830 2.059631 35 H 4.387951 4.966504 6.945160 2.534407 5.202439 36 H 4.787575 3.924993 5.467814 3.116320 5.151496 37 H 3.827521 4.629359 7.092715 3.850251 5.928582 38 H 5.212953 4.584268 6.350713 0.972466 2.488878 39 H 6.458443 4.491682 4.493320 2.328599 3.847721 40 H 6.948977 2.570444 2.608374 5.836206 5.085334 41 H 8.352832 5.191097 2.597624 4.752807 5.391999 42 H 5.822944 3.152793 5.825068 4.845591 2.128035 43 H 2.452447 6.815639 11.105673 6.150825 6.683403 44 H 8.043911 6.190778 6.756450 4.633740 3.130106 45 H 4.439307 8.714731 12.667089 7.041146 8.081524 46 H 4.898182 7.387346 10.111349 3.882163 5.891447 47 H 6.780268 10.858718 14.518098 8.493269 9.731263 48 H 7.108244 9.845476 12.366820 6.148284 8.026114 6 7 8 9 10 6 N 0.000000 7 N 5.130231 0.000000 8 N 6.979944 2.254793 0.000000 9 N 7.612548 10.697818 12.767782 0.000000 10 C 3.203366 2.980929 4.424071 10.334242 0.000000 11 C 2.491427 4.471350 5.864646 10.046162 1.558375 12 C 3.551029 2.430197 3.603350 10.353150 1.548997 13 C 4.652157 3.361871 4.203292 11.780212 1.536037 14 C 3.034537 5.407032 6.926100 10.127942 2.553816 15 C 1.297424 4.929545 6.487611 8.869557 2.546985 16 C 5.509454 4.205395 4.389544 12.885774 2.574307 17 C 5.475733 3.644365 4.509956 12.167561 2.548409 18 C 1.379284 6.027026 7.802474 6.864833 4.411177 19 C 6.842333 5.099600 4.859966 14.184166 3.864220 20 C 6.815248 4.634765 4.967926 13.523799 3.842657 21 C 6.049025 2.199935 1.323606 12.300686 3.533918 22 C 2.314160 6.502317 7.984993 7.766153 4.791668 23 C 7.380629 5.253421 5.111339 14.449627 4.328432 24 C 2.458209 6.738621 8.669507 5.389341 5.515940 25 C 6.440633 1.321884 1.355363 11.802600 4.085028 26 C 3.736020 7.974219 9.821053 4.831787 6.818785 27 C 2.841323 6.461689 8.566094 4.832346 5.546809 28 C 4.873827 8.820898 10.747460 3.509326 7.912029 29 C 4.223921 7.475421 9.609542 3.509792 6.840978 30 C 5.069627 8.599438 10.651906 2.595179 7.922506 31 C 6.470769 9.730402 11.798507 1.159993 9.243985 32 H 3.327949 4.961071 5.978732 10.940130 2.140769 33 H 2.963597 2.720369 4.198932 9.367916 2.164682 34 H 3.990741 3.305020 3.917093 10.997370 2.197734 35 H 2.808381 5.334549 7.110478 9.347161 2.829929 36 H 4.068592 5.512331 6.830485 11.091632 2.771296 37 H 3.275049 6.411621 7.883651 10.194479 3.500353 38 H 3.769346 1.992639 4.082498 9.652543 1.934927 39 H 5.246922 3.540025 4.826469 11.463829 2.713402 40 H 7.577852 5.922418 5.387607 15.027191 4.725770 41 H 7.554730 5.218264 5.569406 13.929808 4.711391 42 H 6.374948 3.227742 2.152823 12.896725 3.924967 43 H 3.356716 7.350442 8.732391 7.730773 5.807826 44 H 7.161869 2.101101 2.150388 12.001278 4.923957 45 H 4.091003 8.430856 10.131130 5.633759 7.126025 46 H 2.472409 5.646596 7.817467 5.650010 4.744136 47 H 5.836493 9.801942 11.669060 3.492049 8.899923 48 H 4.856339 7.559905 9.748271 3.492514 7.153961 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075552 0.000000 15 C 1.507525 2.900552 3.870907 2.495294 0.000000 16 C 3.166988 3.088381 1.393891 3.838031 4.492069 17 C 3.567036 3.638498 1.394848 3.628271 4.912624 18 C 3.672784 4.411518 5.890137 4.293274 2.217670 19 C 4.447798 4.387819 2.448942 4.861088 5.831807 20 C 4.744608 4.798040 2.438513 4.689409 6.168571 21 C 4.829759 2.528396 3.456393 6.032852 5.414008 22 C 3.915461 4.551056 6.181978 4.770532 2.436318 23 C 5.075497 5.073337 2.792495 5.193706 6.529354 24 C 4.941009 5.523321 7.021040 5.352731 3.585948 25 C 5.612394 3.475148 4.082741 6.531267 6.171750 26 C 6.160046 6.702845 8.326519 6.588486 4.722504 27 C 5.225865 5.709974 7.008836 5.442192 4.126440 28 C 7.353917 7.816456 9.424255 7.674055 5.972482 29 C 6.587248 6.980329 8.277310 6.710072 5.511134 30 C 7.538295 7.938062 9.403685 7.727712 6.302802 31 C 8.919002 9.261682 10.705414 9.041716 7.719909 32 H 1.093370 2.820469 2.635071 2.149385 2.110276 33 H 2.842350 1.091645 3.462447 4.184142 2.624523 34 H 2.746414 1.088995 2.863252 4.224678 3.072328 35 H 2.167545 4.191444 3.541572 1.090542 2.755586 36 H 2.171109 4.245536 2.704416 1.092563 3.447502 37 H 2.163677 4.706011 4.018104 1.092474 2.726291 38 H 3.224471 2.424239 2.713668 3.780685 3.754848 39 H 3.754616 3.880252 2.130405 3.633744 4.938846 40 H 5.160710 5.067991 3.424296 5.641667 6.474507 41 H 5.625661 5.706047 3.422494 5.392152 7.024242 42 H 4.987938 2.864165 3.752781 6.272076 5.569074 43 H 4.950316 5.421678 7.181545 5.813781 3.495956 44 H 6.467530 4.458257 4.880720 7.254568 7.021155 45 H 6.338561 6.920593 8.607330 6.861661 4.845966 46 H 4.582873 5.062768 6.147734 4.727742 3.726420 47 H 8.289244 8.742204 10.415541 8.629918 6.866062 48 H 7.054415 7.379821 8.513097 7.064644 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630539 6.796695 0.000000 19 C 1.383865 2.783043 7.992282 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512191 4.146614 6.838958 4.231638 4.779707 22 C 6.655540 7.280629 1.367524 8.010958 8.550802 23 C 2.364912 2.384077 8.635263 1.385968 1.384972 24 C 7.900518 7.769762 1.475712 9.254040 9.142604 25 C 4.684379 4.172373 7.311591 5.295849 4.835227 26 C 9.124091 9.134297 2.510020 10.489368 10.501544 27 C 8.073678 7.529177 2.484020 9.380152 8.907305 28 C 10.313369 10.123049 3.780480 11.671340 11.503161 29 C 9.392458 8.694707 3.763646 10.680712 10.061184 30 C 10.434944 9.928157 4.269689 11.759670 11.305395 31 C 11.782674 11.147532 5.704853 13.092383 12.514307 32 H 2.751626 3.851069 4.310076 3.981713 4.821291 33 H 4.138234 4.472329 3.619632 5.461279 5.724297 34 H 2.923691 4.160118 4.698689 4.202665 5.157706 35 H 4.564445 3.834096 4.110049 5.586329 4.990237 36 H 3.375795 3.006446 5.356521 4.162756 3.855261 37 H 4.557388 4.631743 4.321682 5.525840 5.585494 38 H 3.997459 2.872395 4.913057 5.045461 4.186748 39 H 3.350795 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647402 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413423 4.633241 7.090462 4.059964 5.146725 43 H 7.572825 8.317699 2.212356 8.917980 9.575034 44 H 5.568852 4.711408 8.037526 6.063852 5.265459 45 H 9.262018 9.535378 2.740326 10.627903 10.875467 46 H 7.296718 6.558369 2.673252 8.561030 7.928143 47 H 11.252734 11.158058 4.654797 12.618359 12.535886 48 H 9.717784 8.765421 4.630817 10.952192 10.099586 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793430 8.844263 0.000000 24 C 7.842865 2.537896 9.783390 0.000000 25 C 2.091282 7.716055 5.337624 8.015629 0.000000 26 C 8.968553 3.031574 11.090629 1.400531 9.218882 27 C 7.911707 3.763485 9.721574 1.400280 7.722654 28 C 9.998978 4.411666 12.189170 2.421699 10.037852 29 C 9.059468 4.946477 10.951919 2.422017 8.677872 30 C 10.040879 5.207936 12.127674 2.794162 9.793484 31 C 11.272858 6.619143 13.399369 4.229348 10.874044 32 H 4.832723 4.221106 4.846560 5.693977 5.970463 33 H 3.238962 3.841559 6.110557 4.617308 3.884533 34 H 2.644534 4.519172 5.146463 5.957220 4.136237 35 H 6.343417 4.880599 5.735344 4.918573 6.513549 36 H 6.019903 5.791770 4.337569 6.413341 6.495717 37 H 6.910560 4.657013 5.955683 5.393470 7.551916 38 H 3.704681 5.656259 5.087378 5.588673 3.184520 39 H 4.595944 7.261579 3.369160 7.389750 4.182978 40 H 4.722132 8.516171 2.161388 9.973675 6.026401 41 H 5.584151 9.420610 2.144251 9.811961 5.309061 42 H 1.080325 6.935541 4.875534 8.213489 3.150642 43 H 7.626827 1.079885 9.814512 2.942677 8.520644 44 H 3.135540 8.553154 5.900941 8.605707 1.080410 45 H 9.184266 2.744572 11.344291 2.162199 9.659366 46 H 7.221907 4.025504 8.807291 2.146579 6.913700 47 H 10.899131 5.074822 13.184694 3.404353 11.000408 48 H 9.326821 5.884770 11.093169 3.404988 8.707279 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149328 8.073746 7.527797 8.391042 33 H 5.757458 4.828153 6.832075 6.066737 6.965364 34 H 7.023393 6.362452 8.230645 7.672531 8.517280 35 H 6.212373 4.762291 7.163741 5.942859 7.048811 36 H 7.669819 6.423061 8.738885 7.661742 8.736535 37 H 6.492515 5.654695 7.606968 6.901328 7.786438 38 H 6.948161 5.177763 7.789816 6.254097 7.489387 39 H 8.782789 6.971154 9.663789 8.044020 9.336552 40 H 11.150990 10.207356 12.381693 11.535173 12.558719 41 H 11.193704 9.449230 12.122565 10.524488 11.819394 42 H 9.270844 8.448347 10.383459 9.653723 10.558059 43 H 2.929471 4.299332 4.257900 5.300033 5.282888 44 H 9.812713 8.162191 10.524401 8.998301 10.153160 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279741 3.311410 0.000000 34 H 9.881578 2.593500 1.778245 0.000000 35 H 8.298160 3.058454 4.283786 4.731116 0.000000 36 H 10.024238 2.492586 4.743924 4.530583 1.775881 37 H 9.105341 2.474358 4.898111 4.856638 1.774419 38 H 8.656390 4.034875 2.572678 3.479115 3.481532 39 H 10.486957 4.306985 4.508515 4.617258 3.520158 40 H 13.918145 4.511762 6.141407 4.678065 6.461846 41 H 12.964749 5.797289 6.571442 6.157518 5.546190 42 H 11.838279 4.756441 3.632057 2.540604 6.742308 43 H 6.622802 5.156434 4.671924 5.293421 5.938700 44 H 11.138545 6.907504 4.774802 5.187903 7.120413 45 H 4.583631 6.828215 6.012135 7.076289 6.644629 46 H 4.597357 5.589824 4.283151 5.827479 3.960740 47 H 2.675805 8.947588 7.746644 9.088665 8.163810 48 H 2.675812 8.059967 6.517487 8.175587 6.188179 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980069 4.815709 0.000000 39 H 3.152530 4.691458 2.393583 0.000000 40 H 4.970576 6.179412 6.022932 4.948347 0.000000 41 H 4.520230 6.286861 4.733697 2.493945 4.298062 42 H 6.245970 7.042927 4.522056 5.254052 4.318829 43 H 6.830349 5.623623 6.644749 8.319411 9.355917 44 H 7.183438 8.308055 3.708366 4.557575 6.825326 45 H 7.949715 6.655160 7.500112 9.294508 11.201759 46 H 5.631593 5.100274 4.219188 5.944296 9.440539 47 H 9.706806 8.492916 8.836083 10.724627 13.291453 48 H 7.932170 7.349055 6.309487 8.009282 11.863936 41 42 43 44 45 41 H 0.000000 42 H 6.041890 0.000000 43 H 10.463814 7.606597 0.000000 44 H 5.539651 4.166564 9.360728 0.000000 45 H 11.637219 9.364655 2.295277 10.334925 0.000000 46 H 8.426099 7.827802 4.765964 7.323159 4.294920 47 H 13.175584 11.237009 4.714674 11.497213 2.454835 48 H 10.460055 10.014651 6.315963 8.904496 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833760 0.0627185 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9307121364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8885952222 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2471 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2404 662. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000321 -0.000003290 -0.000002492 2 9 0.000000376 -0.000002290 -0.000000427 3 9 -0.000000418 0.000001979 0.000000411 4 8 -0.000000269 0.000001605 0.000000523 5 7 -0.000000178 -0.000001040 0.000003469 6 7 -0.000000454 -0.000000621 -0.000001378 7 7 0.000000343 0.000000511 0.000004011 8 7 0.000000444 -0.000001005 0.000005615 9 7 -0.000000460 0.000001775 -0.000000610 10 6 0.000000060 0.000000029 0.000000524 11 6 0.000000251 -0.000000492 -0.000001617 12 6 0.000000335 -0.000001258 0.000001416 13 6 -0.000000133 0.000000674 0.000000045 14 6 -0.000000297 0.000001173 -0.000003131 15 6 0.000000434 -0.000001106 -0.000001977 16 6 0.000000147 -0.000000613 0.000000129 17 6 -0.000000491 0.000002523 0.000000529 18 6 0.000000057 -0.000001457 -0.000002051 19 6 -0.000000121 -0.000000215 -0.000000189 20 6 -0.000000560 0.000002869 0.000000720 21 6 0.000000579 -0.000001572 0.000004105 22 6 0.000000621 -0.000003314 -0.000001809 23 6 -0.000000012 0.000001579 0.000000558 24 6 0.000000245 -0.000000817 -0.000001523 25 6 -0.000000352 0.000000799 0.000005772 26 6 0.000000549 -0.000001627 -0.000001968 27 6 -0.000000163 0.000001019 -0.000001150 28 6 0.000000011 -0.000001032 -0.000001889 29 6 -0.000000051 0.000001453 -0.000000350 30 6 -0.000000185 0.000000601 -0.000001174 31 6 -0.000000259 0.000001439 -0.000000617 32 1 0.000000244 -0.000001377 -0.000002219 33 1 0.000000231 -0.000001428 0.000001656 34 1 0.000000415 -0.000002532 0.000000998 35 1 -0.000000464 0.000002152 -0.000002677 36 1 -0.000000404 0.000001739 -0.000003064 37 1 -0.000000234 0.000000719 -0.000004466 38 1 -0.000000198 0.000001964 0.000001865 39 1 -0.000000559 0.000003423 0.000000818 40 1 0.000000261 -0.000001232 -0.000000189 41 1 -0.000000743 0.000004267 0.000000949 42 1 0.000000507 -0.000002798 0.000003678 43 1 0.000000839 -0.000004362 -0.000002242 44 1 -0.000000125 0.000001614 0.000006532 45 1 0.000000444 -0.000003060 -0.000002537 46 1 -0.000000318 0.000001608 -0.000000444 47 1 0.000000263 -0.000001828 -0.000002124 48 1 -0.000000529 0.000002849 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006532 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000128 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 138 139 227 DE= 1.86D-11 DEPred=-1.41D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00306 0.00377 0.00493 0.00615 0.00712 Eigenvalues --- 0.01062 0.01148 0.01201 0.01578 0.01785 Eigenvalues --- 0.01839 0.01921 0.02013 0.02105 0.02121 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02273 0.02285 Eigenvalues --- 0.02304 0.02330 0.02370 0.02440 0.02495 Eigenvalues --- 0.02563 0.02778 0.03982 0.04113 0.04881 Eigenvalues --- 0.04993 0.05326 0.05558 0.05613 0.05676 Eigenvalues --- 0.05852 0.06458 0.06932 0.07107 0.07188 Eigenvalues --- 0.08381 0.08495 0.08691 0.09369 0.12456 Eigenvalues --- 0.14559 0.15386 0.15757 0.15890 0.15962 Eigenvalues --- 0.15996 0.16000 0.16011 0.16014 0.16023 Eigenvalues --- 0.16051 0.16101 0.16238 0.16603 0.17355 Eigenvalues --- 0.19037 0.19601 0.21924 0.22104 0.22559 Eigenvalues --- 0.22924 0.23209 0.23463 0.24000 0.24387 Eigenvalues --- 0.24688 0.24872 0.25039 0.25091 0.25318 Eigenvalues --- 0.25874 0.26427 0.26703 0.27583 0.28921 Eigenvalues --- 0.29332 0.29899 0.30550 0.31899 0.32462 Eigenvalues --- 0.32848 0.33863 0.34511 0.34563 0.34623 Eigenvalues --- 0.34679 0.34996 0.35085 0.35335 0.35483 Eigenvalues --- 0.35516 0.35561 0.35629 0.35657 0.35726 Eigenvalues --- 0.35809 0.36066 0.36108 0.36452 0.37860 Eigenvalues --- 0.39968 0.40911 0.42239 0.42629 0.43205 Eigenvalues --- 0.43916 0.44131 0.45971 0.46692 0.46759 Eigenvalues --- 0.46976 0.47437 0.47656 0.47800 0.48294 Eigenvalues --- 0.49160 0.50379 0.50950 0.52429 0.52634 Eigenvalues --- 0.53790 0.54982 0.56323 0.61174 0.63231 Eigenvalues --- 0.66395 0.76996 1.31261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.09796282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05684904D-03 Quartic linear search produced a step of -0.65763. Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 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0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 -0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.352976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701368 2.596183 2 9 0 -3.549681 -0.999778 1.766542 3 9 0 -6.991872 -0.956845 -1.398946 4 8 0 -0.814833 0.236458 -1.265666 5 7 0 -2.119159 2.019124 0.700663 6 7 0 1.555765 -1.052699 0.249863 7 7 0 -1.848908 2.725753 -0.421613 8 7 0 -3.658729 3.572152 0.623494 9 7 0 8.633129 0.990384 -1.670450 10 6 0 -1.514145 -0.222380 -0.134598 11 6 0 -0.878722 -1.580870 0.288811 12 6 0 -1.367159 0.817510 1.004004 13 6 0 -2.998762 -0.433025 -0.467691 14 6 0 -0.818958 -2.561875 -0.886566 15 6 0 0.489494 -1.408424 0.897810 16 6 0 -3.943042 -0.806066 0.487353 17 6 0 -3.470919 -0.247512 -1.767019 18 6 0 2.659017 -0.984289 1.074835 19 6 0 -5.286140 -0.988372 0.208185 20 6 0 -4.810081 -0.419809 -2.100265 21 6 0 -3.203749 2.529763 1.300510 22 6 0 2.417579 -1.300420 2.383227 23 6 0 -5.695405 -0.787336 -1.100629 24 6 0 3.954064 -0.573988 0.498439 25 6 0 -2.799241 3.644581 -0.421992 26 6 0 5.152254 -0.726586 1.207342 27 6 0 3.990490 -0.016999 -0.785780 28 6 0 6.357680 -0.323870 0.655586 29 6 0 5.190519 0.387218 -1.349107 30 6 0 6.379734 0.236155 -0.627232 31 6 0 7.625929 0.652992 -1.204296 32 1 0 -1.530217 -1.997649 1.061668 33 1 0 -0.313005 1.081591 1.107486 34 1 0 -1.735172 0.429378 1.952599 35 1 0 -0.160327 -2.178891 -1.666829 36 1 0 -1.815112 -2.714657 -1.308504 37 1 0 -0.436411 -3.527093 -0.546698 38 1 0 -1.012705 1.183266 -1.366125 39 1 0 -2.758113 0.033286 -2.532459 40 1 0 -5.983042 -1.274812 0.985331 41 1 0 -5.163989 -0.273365 -3.113399 42 1 0 -3.613094 2.120652 2.212742 43 1 0 3.102495 -1.307254 3.218090 44 1 0 -2.866871 4.390547 -1.200611 45 1 0 5.152770 -1.174233 2.194881 46 1 0 3.064202 0.097148 -1.336098 47 1 0 7.280689 -0.446811 1.210486 48 1 0 5.210173 0.820136 -2.342784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599910 4.266376 6.292658 0.000000 5 N 5.073748 3.506603 6.083427 2.957299 0.000000 6 N 2.560114 5.326227 8.705736 3.094914 4.810861 7 N 5.960662 4.643300 6.400530 2.824593 1.353463 8 N 7.159244 4.713915 5.975945 4.773208 2.188179 9 N 9.348038 12.813841 15.748208 9.486635 11.058579 10 C 3.851074 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107311 6.372482 2.392314 3.829917 12 C 3.663075 2.940647 6.368665 2.407092 1.449619 13 C 5.014799 2.369919 4.133587 2.419611 2.855134 14 C 3.920863 4.115334 6.398712 2.823898 5.019499 15 C 1.745048 4.151701 7.838995 3.014554 4.311846 16 C 5.234237 1.352251 3.588345 3.734384 3.369533 17 C 6.251304 3.613608 3.610504 2.745974 3.613080 18 C 2.534346 6.247130 9.962931 4.363004 5.656099 19 C 6.542564 2.333216 2.343797 4.864672 4.395150 20 C 7.400015 4.108183 2.353820 4.133914 4.586355 21 C 5.942874 3.576942 5.813207 4.189443 1.340487 22 C 1.715562 6.006570 10.146953 5.111254 5.867912 23 C 7.497677 3.587469 1.341101 4.989526 4.889827 24 C 3.981616 7.622045 11.115762 5.148910 6.606751 25 C 7.097843 5.188730 6.301248 4.032984 2.089253 26 C 4.705642 8.724163 12.422783 6.530647 7.789036 27 C 4.968936 8.020872 11.039545 4.835872 6.609320 28 C 6.079628 9.992341 13.521549 7.446484 8.794797 29 C 6.287198 9.382011 12.256412 6.007824 7.765054 30 C 6.759446 10.288390 13.446882 7.222839 8.784843 31 C 8.190483 11.681258 14.707466 8.451257 10.023070 32 H 2.775280 2.360261 6.080096 3.304466 4.075738 33 H 3.334554 3.904168 7.419210 2.568644 2.075251 34 H 3.346047 2.317229 6.386499 3.352831 2.059631 35 H 4.387956 4.966494 6.945154 2.534408 5.202439 36 H 4.787579 3.924978 5.467808 3.116323 5.151493 37 H 3.827531 4.629347 7.092712 3.850252 5.928582 38 H 5.212942 4.584271 6.350716 0.972466 2.488878 39 H 6.458443 4.491682 4.493320 2.328600 3.847713 40 H 6.948977 2.570443 2.608375 5.836207 5.085337 41 H 8.352833 5.191097 2.597624 4.752808 5.391991 42 H 5.822939 3.152808 5.825068 4.845593 2.128035 43 H 2.452448 6.815642 11.105676 6.150820 6.683404 44 H 8.043900 6.190787 6.756447 4.633740 3.130106 45 H 4.439306 8.714733 12.667090 7.041146 8.081533 46 H 4.898184 7.387359 10.111354 3.882175 5.891487 47 H 6.780267 10.858724 14.518101 8.493272 9.731284 48 H 7.108245 9.845491 12.366826 6.148298 8.026161 6 7 8 9 10 6 N 0.000000 7 N 5.130241 0.000000 8 N 6.979956 2.254793 0.000000 9 N 7.612547 10.697860 12.767830 0.000000 10 C 3.203371 2.980928 4.424072 10.334254 0.000000 11 C 2.491427 4.471349 5.864647 10.046162 1.558375 12 C 3.551042 2.430197 3.603350 10.353181 1.548997 13 C 4.652160 3.361869 4.203294 11.780222 1.536037 14 C 3.034533 5.407031 6.926100 10.127930 2.553816 15 C 1.297424 4.929545 6.487614 8.869556 2.546985 16 C 5.509456 4.205396 4.389551 12.885784 2.574307 17 C 5.475736 3.644357 4.509950 12.167567 2.548410 18 C 1.379284 6.027036 7.802485 6.864833 4.411181 19 C 6.842334 5.099601 4.859972 14.184174 3.864220 20 C 6.815250 4.634757 4.967919 13.523804 3.842657 21 C 6.049038 2.199935 1.323606 12.300731 3.533920 22 C 2.314160 6.502316 7.984995 7.766154 4.791667 23 C 7.380631 5.253417 5.111338 14.449632 4.328432 24 C 2.458210 6.738640 8.669529 5.389340 5.515947 25 C 6.440644 1.321884 1.355362 11.802647 4.085028 26 C 3.736021 7.974234 9.821071 4.831787 6.818790 27 C 2.841323 6.461724 8.566131 4.832345 5.546821 28 C 4.873828 8.820921 10.747487 3.509326 7.912037 29 C 4.223921 7.475462 9.609586 3.509791 6.840992 30 C 5.069627 8.599473 10.651945 2.595179 7.922517 31 C 6.470770 9.730441 11.798552 1.159993 9.243997 32 H 3.327948 4.961069 5.978732 10.940128 2.140769 33 H 2.963614 2.720370 4.198930 9.367954 2.164682 34 H 3.990755 3.305019 3.917093 10.997403 2.197734 35 H 2.808378 5.334548 7.110477 9.347149 2.829928 36 H 4.068589 5.512329 6.830483 11.091621 2.771296 37 H 3.275042 6.411621 7.883652 10.194458 3.500352 38 H 3.769349 1.992638 4.082499 9.652561 1.934927 39 H 5.246925 3.540014 4.826459 11.463834 2.713403 40 H 7.577853 5.922421 5.387617 15.027200 4.725769 41 H 7.554732 5.218254 5.569396 13.929810 4.711392 42 H 6.374963 3.227743 2.152822 12.896770 3.924970 43 H 3.356716 7.350441 8.732393 7.730775 5.807825 44 H 7.161879 2.101101 2.150388 12.001327 4.923957 45 H 4.091004 8.430862 10.131138 5.633759 7.126027 46 H 2.472408 5.646636 7.817510 5.650009 4.744151 47 H 5.836494 9.801962 11.669083 3.492051 8.899929 48 H 4.856339 7.559954 9.748324 3.492512 7.153977 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075549 0.000000 15 C 1.507525 2.900555 3.870908 2.495294 0.000000 16 C 3.166986 3.088382 1.393891 3.838023 4.492069 17 C 3.567039 3.638495 1.394848 3.628273 4.912626 18 C 3.672784 4.411530 5.890140 4.293272 2.217670 19 C 4.447796 4.387818 2.448942 4.861081 5.831807 20 C 4.744610 4.798036 2.438513 4.689410 6.168573 21 C 4.829761 2.528396 3.456395 6.032852 5.414012 22 C 3.915461 4.551059 6.181979 4.770534 2.436318 23 C 5.075498 5.073334 2.792495 5.193702 6.529355 24 C 4.941010 5.523340 7.021045 5.352726 3.585948 25 C 5.612395 3.475148 4.082740 6.531266 6.171751 26 C 6.160046 6.702860 8.326523 6.588484 4.722504 27 C 5.225865 5.710003 7.008845 5.442182 4.126441 28 C 7.353917 7.816476 9.424260 7.674050 5.972482 29 C 6.587248 6.980361 8.277320 6.710061 5.511135 30 C 7.538296 7.938089 9.403693 7.727703 6.302803 31 C 8.919002 9.261712 10.705424 9.041706 7.719909 32 H 1.093370 2.820467 2.635074 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184145 2.624526 34 H 2.746415 1.088995 2.863250 4.224677 3.072333 35 H 2.167545 4.191446 3.541567 1.090542 2.755587 36 H 2.171109 4.245534 2.704411 1.092564 3.447502 37 H 2.163678 4.706012 4.018102 1.092474 2.726292 38 H 3.224472 2.424238 2.713670 3.780687 3.754845 39 H 3.754621 3.880249 2.130405 3.633751 4.938848 40 H 5.160707 5.067991 3.424296 5.641657 6.474506 41 H 5.625666 5.706043 3.422494 5.392156 7.024245 42 H 4.987942 2.864166 3.752784 6.272078 5.569080 43 H 4.950316 5.421680 7.181546 5.813783 3.495957 44 H 6.467530 4.458257 4.880719 7.254567 7.021155 45 H 6.338561 6.920601 8.607332 6.861662 4.845966 46 H 4.582873 5.062802 6.147744 4.727729 3.726421 47 H 8.289244 8.742221 10.415546 8.629914 6.866062 48 H 7.054415 7.379858 8.513108 7.064630 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630542 6.796697 0.000000 19 C 1.383865 2.783044 7.992285 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512198 4.146609 6.838971 4.231643 4.779702 22 C 6.655542 7.280630 1.367524 8.010960 8.550804 23 C 2.364912 2.384077 8.635265 1.385968 1.384972 24 C 7.900524 7.769766 1.475712 9.254044 9.142607 25 C 4.684384 4.172366 7.311601 5.295852 4.835219 26 C 9.124095 9.134301 2.510020 10.489372 10.501547 27 C 8.073687 7.529182 2.484021 9.380160 8.907310 28 C 10.313375 10.123053 3.780481 11.671345 11.503165 29 C 9.392468 8.694714 3.763646 10.680721 10.061189 30 C 10.434953 9.928163 4.269690 11.759677 11.305400 31 C 11.782683 11.147538 5.704853 13.092392 12.514312 32 H 2.751624 3.851074 4.310076 3.981713 4.821297 33 H 4.138235 4.472327 3.619646 5.461279 5.724295 34 H 2.923690 4.160115 4.698704 4.202663 5.157702 35 H 4.564437 3.834095 4.110048 5.586320 4.990235 36 H 3.375783 3.006449 5.356520 4.162745 3.855263 37 H 4.557380 4.631746 4.321678 5.525833 5.585496 38 H 3.997462 2.872396 4.913057 5.045465 4.186750 39 H 3.350795 1.082977 6.587361 3.865984 2.145381 40 H 2.151582 3.865429 8.647404 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413431 4.633239 7.090477 4.059971 5.146722 43 H 7.572827 8.317700 2.212357 8.917983 9.575036 44 H 5.568856 4.711399 8.037534 6.063856 5.265451 45 H 9.262020 9.535380 2.740326 10.627905 10.875469 46 H 7.296728 6.558376 2.673252 8.561039 7.928148 47 H 11.252739 11.158062 4.654797 12.618364 12.535889 48 H 9.717796 8.765429 4.630817 10.952203 10.099592 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793429 8.844265 0.000000 24 C 7.842887 2.537896 9.783394 0.000000 25 C 2.091282 7.716055 5.337622 8.015650 0.000000 26 C 8.968572 3.031574 11.090632 1.400531 9.218899 27 C 7.911743 3.763486 9.721580 1.400280 7.722690 28 C 9.999004 4.411666 12.189174 2.421699 10.037877 29 C 9.059510 4.946478 10.951925 2.422017 8.677915 30 C 10.040915 5.207936 12.127680 2.794162 9.793521 31 C 11.272899 6.619143 13.399375 4.229348 10.874087 32 H 4.832724 4.221107 4.846563 5.693977 5.970463 33 H 3.238961 3.841560 6.110556 4.617332 3.884532 34 H 2.644533 4.519180 5.146459 5.957241 4.136237 35 H 6.343418 4.880601 5.735338 4.918569 6.513549 36 H 6.019901 5.791772 4.337563 6.413337 6.495716 37 H 6.910561 4.657016 5.955680 5.393461 7.551916 38 H 3.704683 5.656253 5.087381 5.588679 3.184520 39 H 4.595937 7.261579 3.369160 7.389753 4.182967 40 H 4.722139 8.516173 2.161388 9.973680 6.026407 41 H 5.584143 9.420611 2.144251 9.811964 5.309049 42 H 1.080325 6.935548 4.875534 8.213513 3.150641 43 H 7.626830 1.079885 9.814514 2.942677 8.520643 44 H 3.135540 8.553153 5.900939 8.605727 1.080410 45 H 9.184275 2.744571 11.344293 2.162199 9.659372 46 H 7.221948 4.025506 8.807297 2.146580 6.913742 47 H 10.899154 5.074821 13.184697 3.404353 11.000430 48 H 9.326870 5.884771 11.093176 3.404988 8.707333 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149329 8.073745 7.527797 8.391042 33 H 5.757476 4.828190 6.832099 6.066777 6.965397 34 H 7.023410 6.362482 8.230667 7.672564 8.517309 35 H 6.212372 4.762280 7.163738 5.942847 7.048802 36 H 7.669817 6.423053 8.738881 7.661732 8.736528 37 H 6.492510 5.654677 7.606958 6.901307 7.786422 38 H 6.948164 5.177779 7.789824 6.254117 7.489402 39 H 8.782791 6.971159 9.663792 8.044026 9.336557 40 H 11.150994 10.207364 12.381698 11.535182 12.558727 41 H 11.193707 9.449233 12.122568 10.524492 11.819398 42 H 9.270864 8.448383 10.383485 9.653765 10.558096 43 H 2.929470 4.299334 4.257899 5.300035 5.282888 44 H 9.812729 8.162226 10.524426 8.998346 10.153198 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279777 3.311408 0.000000 34 H 9.881609 2.593497 1.778245 0.000000 35 H 8.298150 3.058454 4.283792 4.731117 0.000000 36 H 10.024229 2.492585 4.743925 4.530578 1.775881 37 H 9.105322 2.474359 4.898114 4.856638 1.774419 38 H 8.656407 4.034875 2.572678 3.479114 3.481533 39 H 10.486963 4.306991 4.508513 4.617255 3.520162 40 H 13.918153 4.511759 6.141407 4.678063 6.461836 41 H 12.964753 5.797295 6.571439 6.157513 5.546190 42 H 11.838320 4.756443 3.632056 2.540605 6.742310 43 H 6.622803 5.156435 4.671923 5.293428 5.938703 44 H 11.138590 6.907503 4.774802 5.187903 7.120412 45 H 4.583631 6.828214 6.012143 7.076300 6.644633 46 H 4.597356 5.589825 4.283195 5.827512 3.960723 47 H 2.675805 8.947587 7.746664 9.088685 8.163809 48 H 2.675812 8.059967 6.517532 8.175624 6.188163 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815710 0.000000 39 H 3.152540 4.691465 2.393582 0.000000 40 H 4.970561 6.179401 6.022935 4.948347 0.000000 41 H 4.520235 6.286866 4.733698 2.493945 4.298062 42 H 6.245969 7.042929 4.522058 5.254047 4.318838 43 H 6.830351 5.623627 6.644742 8.319410 9.355920 44 H 7.183437 8.308055 3.708366 4.557562 6.825333 45 H 7.949716 6.655160 7.500110 9.294510 11.201761 46 H 5.631582 5.100252 4.219209 5.944301 9.440548 47 H 9.706803 8.492907 8.836089 10.724630 13.291458 48 H 7.932157 7.349030 6.309512 8.009288 11.863947 41 42 43 44 45 41 H 0.000000 42 H 6.041884 0.000000 43 H 10.463815 7.606603 0.000000 44 H 5.539638 4.166563 9.360726 0.000000 45 H 11.637221 9.364666 2.295274 10.334931 0.000000 46 H 8.426103 7.827843 4.765967 7.323200 4.294920 47 H 13.175586 11.237033 4.714673 11.497234 2.454835 48 H 10.460059 10.014700 6.315965 8.904552 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627183 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9300512102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8879343114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2391 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1350 251. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003446 -0.000002307 2 9 0.000000376 -0.000002248 -0.000000374 3 9 -0.000000355 0.000002006 0.000000459 4 8 -0.000000279 0.000001641 0.000000631 5 7 0.000000146 -0.000000950 0.000003237 6 7 0.000000018 -0.000000481 -0.000001649 7 7 0.000000028 0.000000507 0.000004245 8 7 0.000000174 -0.000000743 0.000005652 9 7 -0.000000353 0.000001913 -0.000000554 10 6 -0.000000067 0.000000193 0.000000265 11 6 0.000000018 -0.000000373 -0.000001782 12 6 0.000000271 -0.000001258 0.000001530 13 6 -0.000000140 0.000000621 0.000000187 14 6 -0.000000272 0.000001173 -0.000003090 15 6 0.000000191 -0.000001157 -0.000001852 16 6 0.000000103 -0.000000581 -0.000000119 17 6 -0.000000342 0.000002433 0.000000689 18 6 0.000000178 -0.000001505 -0.000001810 19 6 0.000000059 -0.000000157 0.000000037 20 6 -0.000000512 0.000002860 0.000000650 21 6 0.000000569 -0.000001689 0.000004158 22 6 0.000000526 -0.000003272 -0.000002102 23 6 -0.000000256 0.000001563 0.000000430 24 6 0.000000128 -0.000000811 -0.000001546 25 6 -0.000000029 0.000000643 0.000005558 26 6 0.000000308 -0.000001759 -0.000002007 27 6 -0.000000174 0.000000903 -0.000000865 28 6 0.000000125 -0.000001067 -0.000001812 29 6 -0.000000221 0.000001587 -0.000000523 30 6 -0.000000120 0.000000634 -0.000001055 31 6 -0.000000295 0.000001330 -0.000000762 32 1 0.000000227 -0.000001406 -0.000002159 33 1 0.000000276 -0.000001496 0.000001637 34 1 0.000000471 -0.000002538 0.000001031 35 1 -0.000000433 0.000002162 -0.000002714 36 1 -0.000000353 0.000001744 -0.000003042 37 1 -0.000000216 0.000000693 -0.000004435 38 1 -0.000000254 0.000001801 0.000001900 39 1 -0.000000583 0.000003385 0.000000782 40 1 0.000000202 -0.000001177 -0.000000200 41 1 -0.000000725 0.000004224 0.000000927 42 1 0.000000554 -0.000002840 0.000003714 43 1 0.000000715 -0.000004358 -0.000002314 44 1 -0.000000149 0.000001647 0.000006546 45 1 0.000000472 -0.000003056 -0.000002599 46 1 -0.000000309 0.000001635 -0.000000460 47 1 0.000000271 -0.000001825 -0.000002132 48 1 -0.000000514 0.000002895 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000026 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 138 139 228 DE= -2.59D-11 DEPred=-4.35D-11 R= 5.95D-01 Trust test= 5.95D-01 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00306 0.00404 0.00485 0.00614 0.00709 Eigenvalues --- 0.01068 0.01106 0.01199 0.01572 0.01771 Eigenvalues --- 0.01844 0.01930 0.02014 0.02106 0.02121 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02304 0.02331 0.02369 0.02434 0.02493 Eigenvalues --- 0.02567 0.02779 0.03976 0.04113 0.04852 Eigenvalues --- 0.04987 0.05323 0.05558 0.05613 0.05673 Eigenvalues --- 0.05850 0.06437 0.06918 0.07146 0.07172 Eigenvalues --- 0.08346 0.08473 0.08628 0.09368 0.12440 Eigenvalues --- 0.14554 0.15383 0.15754 0.15891 0.15962 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16022 Eigenvalues --- 0.16051 0.16101 0.16240 0.16607 0.17357 Eigenvalues --- 0.19043 0.19579 0.21920 0.22099 0.22559 Eigenvalues --- 0.22924 0.23216 0.23459 0.23999 0.24402 Eigenvalues --- 0.24679 0.24872 0.25037 0.25101 0.25325 Eigenvalues --- 0.25874 0.26431 0.26703 0.27588 0.28876 Eigenvalues --- 0.29338 0.29854 0.30543 0.31897 0.32472 Eigenvalues --- 0.32852 0.33871 0.34511 0.34560 0.34623 Eigenvalues --- 0.34680 0.34990 0.35079 0.35339 0.35482 Eigenvalues --- 0.35511 0.35559 0.35633 0.35656 0.35725 Eigenvalues --- 0.35807 0.36064 0.36108 0.36450 0.37893 Eigenvalues --- 0.39947 0.40915 0.42226 0.42629 0.43204 Eigenvalues --- 0.43927 0.44125 0.45968 0.46713 0.46756 Eigenvalues --- 0.46957 0.47449 0.47655 0.47801 0.48313 Eigenvalues --- 0.49125 0.50381 0.51016 0.52418 0.52647 Eigenvalues --- 0.53817 0.54985 0.56320 0.61144 0.63222 Eigenvalues --- 0.66425 0.76914 1.31133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.40849011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06120876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84315 0.00000 0.00000 0.00000 0.00000 -2.84315 D6 -0.75740 0.00000 0.00000 0.00000 0.00000 -0.75740 D7 1.35579 0.00000 0.00000 0.00000 0.00000 1.35580 D8 3.03743 -0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 -0.00000 0.00000 0.00000 0.00000 -1.02796 D11 1.05839 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D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.605163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701349 2.596187 2 9 0 -3.549684 -0.999794 1.766537 3 9 0 -6.991868 -0.956853 -1.398958 4 8 0 -0.814833 0.236468 -1.265658 5 7 0 -2.119172 2.019124 0.700671 6 7 0 1.555768 -1.052696 0.249863 7 7 0 -1.848919 2.725756 -0.421603 8 7 0 -3.658744 3.572150 0.623499 9 7 0 8.633138 0.990358 -1.670461 10 6 0 -1.514147 -0.222376 -0.134593 11 6 0 -0.878719 -1.580864 0.288814 12 6 0 -1.367170 0.817512 1.004012 13 6 0 -2.998762 -0.433025 -0.467691 14 6 0 -0.818953 -2.561866 -0.886566 15 6 0 0.489496 -1.408414 0.897812 16 6 0 -3.943043 -0.806075 0.487348 17 6 0 -3.470917 -0.247505 -1.767019 18 6 0 2.659020 -0.984283 1.074835 19 6 0 -5.286140 -0.988384 0.208176 20 6 0 -4.810077 -0.419805 -2.100269 21 6 0 -3.203764 2.529761 1.300515 22 6 0 2.417582 -1.300406 2.383230 23 6 0 -5.695402 -0.787341 -1.100637 24 6 0 3.954068 -0.573988 0.498437 25 6 0 -2.799253 3.644583 -0.421984 26 6 0 5.152257 -0.726581 1.207343 27 6 0 3.990496 -0.017010 -0.785787 28 6 0 6.357685 -0.323872 0.655584 29 6 0 5.190527 0.387201 -1.349115 30 6 0 6.379741 0.236142 -0.627238 31 6 0 7.625937 0.652972 -1.204305 32 1 0 -1.530212 -1.997647 1.061670 33 1 0 -0.313017 1.081596 1.107501 34 1 0 -1.735186 0.429377 1.952604 35 1 0 -0.160323 -2.178880 -1.666827 36 1 0 -1.815106 -2.714649 -1.308504 37 1 0 -0.436404 -3.527085 -0.546700 38 1 0 -1.012705 1.183276 -1.366114 39 1 0 -2.758110 0.033300 -2.532456 40 1 0 -5.983042 -1.274832 0.985319 41 1 0 -5.163984 -0.273355 -3.113403 42 1 0 -3.613112 2.120647 2.212744 43 1 0 3.102497 -1.307236 3.218092 44 1 0 -2.866882 4.390550 -1.200601 45 1 0 5.152772 -1.174220 2.194885 46 1 0 3.064210 0.097133 -1.336107 47 1 0 7.280693 -0.446810 1.210487 48 1 0 5.210183 0.820110 -2.342797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599903 4.266376 6.292658 0.000000 5 N 5.073741 3.506609 6.083424 2.957298 0.000000 6 N 2.560114 5.326231 8.705738 3.094915 4.810872 7 N 5.960652 4.643305 6.400528 2.824591 1.353463 8 N 7.159238 4.713926 5.975944 4.773208 2.188179 9 N 9.348038 12.813852 15.748211 9.486641 11.058607 10 C 3.851070 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107308 6.372484 2.392313 3.829917 12 C 3.663068 2.940649 6.368663 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855133 14 C 3.920868 4.115327 6.398710 2.823899 5.019498 15 C 1.745048 4.151702 7.838997 3.014551 4.311848 16 C 5.234238 1.352251 3.588345 3.734384 3.369535 17 C 6.251304 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247135 9.962934 4.363003 5.656109 19 C 6.542566 2.333216 2.343797 4.864672 4.395150 20 C 7.400016 4.108183 2.353820 4.133914 4.586351 21 C 5.942869 3.576953 5.813205 4.189443 1.340487 22 C 1.715562 6.006575 10.146956 5.111249 5.867914 23 C 7.497679 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622053 11.115764 5.148912 6.606767 25 C 7.097835 5.188738 6.301247 4.032983 2.089253 26 C 4.705642 8.724169 12.422786 6.530648 7.789050 27 C 4.968936 8.020882 11.039547 4.835878 6.609345 28 C 6.079628 9.992349 13.521552 7.446487 8.794814 29 C 6.287198 9.382022 12.256415 6.007831 7.765082 30 C 6.759446 10.288400 13.446885 7.222844 8.784866 31 C 8.190483 11.681269 14.707469 8.451262 10.023096 32 H 2.775280 2.360258 6.080101 3.304466 4.075739 33 H 3.334542 3.904168 7.419209 2.568646 2.075251 34 H 3.346045 2.317229 6.386494 3.352831 2.059631 35 H 4.387959 4.966488 6.945150 2.534409 5.202440 36 H 4.787583 3.924967 5.467805 3.116324 5.151490 37 H 3.827539 4.629339 7.092710 3.850252 5.928581 38 H 5.212932 4.584273 6.350718 0.972466 2.488877 39 H 6.458441 4.491682 4.493320 2.328600 3.847707 40 H 6.948979 2.570443 2.608375 5.836207 5.085339 41 H 8.352834 5.191097 2.597624 4.752809 5.391985 42 H 5.822938 3.152820 5.825066 4.845594 2.128035 43 H 2.452448 6.815647 11.105680 6.150814 6.683406 44 H 8.043891 6.190795 6.756447 4.633739 3.130106 45 H 4.439306 8.714738 12.667093 7.041144 8.081540 46 H 4.898185 7.387370 10.111357 3.882184 5.891515 47 H 6.780267 10.858732 14.518104 8.493274 9.731300 48 H 7.108246 9.845504 12.366829 6.148307 8.026192 6 7 8 9 10 6 N 0.000000 7 N 5.130249 0.000000 8 N 6.979967 2.254792 0.000000 9 N 7.612547 10.697886 12.767860 0.000000 10 C 3.203375 2.980927 4.424073 10.334263 0.000000 11 C 2.491427 4.471349 5.864649 10.046162 1.558375 12 C 3.551054 2.430197 3.603350 10.353204 1.548997 13 C 4.652163 3.361869 4.203296 11.780228 1.536037 14 C 3.034529 5.407029 6.926100 10.127922 2.553815 15 C 1.297424 4.929544 6.487616 8.869556 2.546985 16 C 5.509459 4.205399 4.389558 12.885792 2.574306 17 C 5.475738 3.644352 4.509947 12.167570 2.548410 18 C 1.379284 6.027041 7.802495 6.864833 4.411184 19 C 6.842337 5.099603 4.859977 14.184181 3.864219 20 C 6.815252 4.634753 4.967915 13.523805 3.842657 21 C 6.049050 2.199935 1.323606 12.300761 3.533921 22 C 2.314160 6.502314 7.984997 7.766154 4.791667 23 C 7.380632 5.253415 5.111338 14.449636 4.328432 24 C 2.458210 6.738653 8.669545 5.389340 5.515953 25 C 6.440653 1.321884 1.355362 11.802676 4.085029 26 C 3.736021 7.974244 9.821085 4.831787 6.818794 27 C 2.841324 6.461746 8.566156 4.832345 5.546830 28 C 4.873828 8.820936 10.747505 3.509326 7.912042 29 C 4.223921 7.475488 9.609616 3.509790 6.841001 30 C 5.069628 8.599494 10.651970 2.595179 7.922525 31 C 6.470770 9.730465 11.798580 1.159993 9.244006 32 H 3.327948 4.961069 5.978735 10.940128 2.140769 33 H 2.963630 2.720371 4.198929 9.367981 2.164683 34 H 3.990770 3.305019 3.917093 10.997429 2.197733 35 H 2.808373 5.334547 7.110478 9.347140 2.829928 36 H 4.068586 5.512327 6.830482 11.091613 2.771294 37 H 3.275037 6.411620 7.883652 10.194446 3.500352 38 H 3.769351 1.992636 4.082499 9.652571 1.934928 39 H 5.246926 3.540006 4.826453 11.463835 2.713404 40 H 7.577855 5.922424 5.387625 15.027207 4.725769 41 H 7.554733 5.218248 5.569389 13.929810 4.711392 42 H 6.374977 3.227743 2.152822 12.896801 3.924972 43 H 3.356717 7.350437 8.732394 7.730774 5.807824 44 H 7.161885 2.101101 2.150388 12.001355 4.923957 45 H 4.091005 8.430866 10.131145 5.633760 7.126029 46 H 2.472409 5.646663 7.817538 5.650009 4.744161 47 H 5.836494 9.801974 11.669099 3.492051 8.899933 48 H 4.856340 7.559986 9.748359 3.492512 7.153988 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495295 0.000000 16 C 3.166985 3.088382 1.393891 3.838017 4.492070 17 C 3.567041 3.638493 1.394848 3.628274 4.912627 18 C 3.672784 4.411540 5.890142 4.293270 2.217670 19 C 4.447796 4.387818 2.448942 4.861076 5.831809 20 C 4.744613 4.798034 2.438513 4.689410 6.168575 21 C 4.829763 2.528396 3.456397 6.032853 5.414016 22 C 3.915461 4.551062 6.181980 4.770535 2.436318 23 C 5.075499 5.073332 2.792495 5.193700 6.529357 24 C 4.941010 5.523355 7.021049 5.352722 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160047 6.702872 8.326526 6.588481 4.722504 27 C 5.225865 5.710026 7.008851 5.442174 4.126441 28 C 7.353917 7.816492 9.424265 7.674046 5.972482 29 C 6.587249 6.980385 8.277327 6.710053 5.511135 30 C 7.538296 7.938110 9.403699 7.727697 6.302803 31 C 8.919002 9.261734 10.705430 9.041699 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184148 2.624528 34 H 2.746416 1.088995 2.863248 4.224678 3.072340 35 H 2.167545 4.191448 3.541564 1.090542 2.755587 36 H 2.171109 4.245532 2.704407 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726293 38 H 3.224471 2.424238 2.713672 3.780688 3.754841 39 H 3.754624 3.880246 2.130405 3.633754 4.938848 40 H 5.160706 5.067991 3.424296 5.641651 6.474508 41 H 5.625669 5.706040 3.422494 5.392159 7.024246 42 H 4.987945 2.864167 3.752786 6.272079 5.569086 43 H 4.950316 5.421681 7.181547 5.813785 3.495957 44 H 6.467530 4.458257 4.880720 7.254566 7.021154 45 H 6.338561 6.920608 8.607334 6.861662 4.845966 46 H 4.582874 5.062828 6.147751 4.727718 3.726421 47 H 8.289244 8.742235 10.415550 8.629911 6.866062 48 H 7.054416 7.379885 8.513116 7.064620 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146606 6.838982 4.231647 4.779698 22 C 6.655545 7.280630 1.367524 8.010964 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900529 7.769767 1.475712 9.254049 9.142609 25 C 4.684389 4.172362 7.311607 5.295856 4.835215 26 C 9.124100 9.134302 2.510020 10.489376 10.501548 27 C 8.073695 7.529185 2.484021 9.380166 8.907312 28 C 10.313380 10.123055 3.780481 11.671350 11.503166 29 C 9.392476 8.694717 3.763646 10.680728 10.061192 30 C 10.434960 9.928165 4.269690 11.759683 11.305402 31 C 11.782691 11.147541 5.704853 13.092398 12.514314 32 H 2.751625 3.851079 4.310075 3.981715 4.821302 33 H 4.138234 4.472327 3.619658 5.461278 5.724294 34 H 2.923687 4.160111 4.698719 4.202659 5.157697 35 H 4.564432 3.834094 4.110045 5.586315 4.990234 36 H 3.375775 3.006450 5.356518 4.162737 3.855263 37 H 4.557375 4.631748 4.321675 5.525828 5.585497 38 H 3.997464 2.872397 4.913055 5.045467 4.186751 39 H 3.350795 1.082977 6.587361 3.865984 2.145381 40 H 2.151582 3.865429 8.647408 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413437 4.633236 7.090491 4.059974 5.146718 43 H 7.572831 8.317700 2.212357 8.917987 9.575037 44 H 5.568861 4.711395 8.037539 6.063860 5.265447 45 H 9.262023 9.535381 2.740326 10.627908 10.875470 46 H 7.296736 6.558379 2.673253 8.561045 7.928150 47 H 11.252744 11.158063 4.654797 12.618368 12.535891 48 H 9.717805 8.765433 4.630817 10.952210 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793428 8.844268 0.000000 24 C 7.842905 2.537896 9.783396 0.000000 25 C 2.091282 7.716054 5.337621 8.015664 0.000000 26 C 8.968587 3.031573 11.090635 1.400532 9.218910 27 C 7.911769 3.763487 9.721583 1.400280 7.722714 28 C 9.999023 4.411665 12.189177 2.421699 10.037893 29 C 9.059539 4.946478 10.951929 2.422017 8.677943 30 C 10.040941 5.207936 12.127683 2.794162 9.793545 31 C 11.272927 6.619143 13.399378 4.229348 10.874113 32 H 4.832726 4.221107 4.846568 5.693976 5.970465 33 H 3.238959 3.841560 6.110554 4.617351 3.884532 34 H 2.644533 4.519189 5.146454 5.957261 4.136237 35 H 6.343418 4.880602 5.735334 4.918563 6.513548 36 H 6.019899 5.791773 4.337560 6.413333 6.495714 37 H 6.910562 4.657019 5.955678 5.393454 7.551915 38 H 3.704682 5.656247 5.087383 5.588683 3.184519 39 H 4.595932 7.261578 3.369160 7.389753 4.182959 40 H 4.722145 8.516178 2.161388 9.973685 6.026413 41 H 5.584137 9.420612 2.144251 9.811964 5.309042 42 H 1.080325 6.935556 4.875533 8.213533 3.150641 43 H 7.626833 1.079885 9.814517 2.942677 8.520641 44 H 3.135540 8.553150 5.900939 8.605739 1.080410 45 H 9.184284 2.744570 11.344295 2.162199 9.659377 46 H 7.221977 4.025507 8.807301 2.146580 6.913770 47 H 10.899171 5.074820 13.184700 3.404353 11.000444 48 H 9.326904 5.884771 11.093180 3.404988 8.707366 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149329 8.073744 7.527797 8.391042 33 H 5.757490 4.828219 6.832117 6.066807 6.965423 34 H 7.023427 6.362506 8.230687 7.672590 8.517333 35 H 6.212369 4.762270 7.163733 5.942837 7.048795 36 H 7.669815 6.423045 8.738877 7.661725 8.736522 37 H 6.492505 5.654665 7.606951 6.901294 7.786411 38 H 6.948165 5.177789 7.789827 6.254128 7.489410 39 H 8.782791 6.971160 9.663793 8.044027 9.336558 40 H 11.150998 10.207370 12.381704 11.535189 12.558733 41 H 11.193707 9.449234 12.122568 10.524493 11.819398 42 H 9.270882 8.448410 10.383507 9.653795 10.558123 43 H 2.929469 4.299334 4.257898 5.300035 5.282888 44 H 9.812738 8.162248 10.524440 8.998372 10.153220 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279804 3.311405 0.000000 34 H 9.881634 2.593496 1.778245 0.000000 35 H 8.298142 3.058454 4.283797 4.731118 0.000000 36 H 10.024222 2.492585 4.743926 4.530575 1.775881 37 H 9.105310 2.474358 4.898117 4.856639 1.774419 38 H 8.656417 4.034876 2.572678 3.479114 3.481534 39 H 10.486964 4.306996 4.508513 4.617251 3.520164 40 H 13.918160 4.511761 6.141406 4.678060 6.461830 41 H 12.964753 5.797302 6.571438 6.157508 5.546190 42 H 11.838350 4.756447 3.632055 2.540605 6.742312 43 H 6.622803 5.156435 4.671922 5.293436 5.938703 44 H 11.138615 6.907504 4.774802 5.187902 7.120410 45 H 4.583630 6.828213 6.012151 7.076312 6.644633 46 H 4.597356 5.589825 4.283228 5.827538 3.960710 47 H 2.675805 8.947586 7.746680 9.088703 8.163806 48 H 2.675811 8.059967 6.517566 8.175652 6.188150 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152545 4.691469 2.393582 0.000000 40 H 4.970552 6.179394 6.022938 4.948347 0.000000 41 H 4.520238 6.286869 4.733699 2.493946 4.298062 42 H 6.245967 7.042931 4.522058 5.254043 4.318844 43 H 6.830352 5.623630 6.644734 8.319408 9.355926 44 H 7.183435 8.308054 3.708365 4.557554 6.825339 45 H 7.949716 6.655160 7.500108 9.294510 11.201765 46 H 5.631572 5.100237 4.219223 5.944303 9.440555 47 H 9.706800 8.492903 8.836091 10.724630 13.291463 48 H 7.932148 7.349014 6.309527 8.009290 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041878 0.000000 43 H 10.463816 7.606610 0.000000 44 H 5.539630 4.166563 9.360721 0.000000 45 H 11.637222 9.364678 2.295272 10.334934 0.000000 46 H 8.426103 7.827872 4.765967 7.323226 4.294920 47 H 13.175587 11.237052 4.714672 11.497246 2.454835 48 H 10.460059 10.014733 6.315966 8.904585 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295345870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874177031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 -0.000003568 -0.000002300 2 9 0.000000401 -0.000002260 -0.000000344 3 9 -0.000000281 0.000002011 0.000000488 4 8 -0.000000243 0.000001650 0.000000687 5 7 0.000000304 -0.000000862 0.000003236 6 7 0.000000046 -0.000000330 -0.000001631 7 7 -0.000000055 0.000000542 0.000004101 8 7 0.000000237 -0.000000758 0.000005729 9 7 -0.000000415 0.000001944 -0.000000485 10 6 -0.000000031 0.000000186 0.000000099 11 6 -0.000000015 -0.000000317 -0.000001778 12 6 0.000000269 -0.000001386 0.000001510 13 6 -0.000000051 0.000000717 0.000000299 14 6 -0.000000236 0.000001160 -0.000003037 15 6 0.000000172 -0.000001270 -0.000001861 16 6 0.000000004 -0.000000553 -0.000000019 17 6 -0.000000425 0.000002360 0.000000528 18 6 0.000000277 -0.000001570 -0.000001825 19 6 0.000000058 -0.000000148 0.000000054 20 6 -0.000000495 0.000002863 0.000000688 21 6 0.000000268 -0.000001588 0.000004154 22 6 0.000000475 -0.000003213 -0.000002180 23 6 -0.000000320 0.000001582 0.000000315 24 6 0.000000095 -0.000000780 -0.000001547 25 6 0.000000050 0.000000584 0.000005554 26 6 0.000000214 -0.000001816 -0.000002030 27 6 -0.000000163 0.000000872 -0.000000754 28 6 0.000000154 -0.000001121 -0.000001688 29 6 -0.000000426 0.000001650 -0.000000639 30 6 -0.000000239 0.000000593 -0.000000928 31 6 0.000000025 0.000001382 -0.000000973 32 1 0.000000180 -0.000001394 -0.000002149 33 1 0.000000312 -0.000001510 0.000001590 34 1 0.000000484 -0.000002561 0.000001106 35 1 -0.000000429 0.000002164 -0.000002733 36 1 -0.000000352 0.000001730 -0.000003042 37 1 -0.000000208 0.000000702 -0.000004431 38 1 -0.000000330 0.000001783 0.000001917 39 1 -0.000000584 0.000003369 0.000000778 40 1 0.000000186 -0.000001137 -0.000000193 41 1 -0.000000685 0.000004192 0.000000950 42 1 0.000000624 -0.000002846 0.000003742 43 1 0.000000700 -0.000004351 -0.000002298 44 1 -0.000000149 0.000001629 0.000006571 45 1 0.000000494 -0.000003085 -0.000002635 46 1 -0.000000294 0.000001659 -0.000000459 47 1 0.000000296 -0.000001844 -0.000002145 48 1 -0.000000497 0.000002945 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000052 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 138 139 229 DE= 1.09D-11 DEPred=-3.61D-12 R=-3.03D+00 Trust test=-3.03D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00306 0.00385 0.00497 0.00602 0.00705 Eigenvalues --- 0.01077 0.01090 0.01199 0.01570 0.01764 Eigenvalues --- 0.01847 0.01941 0.02014 0.02107 0.02121 Eigenvalues --- 0.02152 0.02167 0.02201 0.02206 0.02214 Eigenvalues --- 0.02237 0.02252 0.02261 0.02275 0.02285 Eigenvalues --- 0.02305 0.02330 0.02371 0.02434 0.02494 Eigenvalues --- 0.02576 0.02788 0.03973 0.04114 0.04826 Eigenvalues --- 0.04980 0.05323 0.05558 0.05613 0.05670 Eigenvalues --- 0.05848 0.06414 0.06904 0.07143 0.07208 Eigenvalues --- 0.08298 0.08450 0.08610 0.09367 0.12427 Eigenvalues --- 0.14550 0.15376 0.15757 0.15885 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16023 Eigenvalues --- 0.16050 0.16100 0.16238 0.16616 0.17352 Eigenvalues --- 0.19053 0.19576 0.21917 0.22097 0.22570 Eigenvalues --- 0.22924 0.23214 0.23482 0.23996 0.24432 Eigenvalues --- 0.24675 0.24872 0.25036 0.25116 0.25319 Eigenvalues --- 0.25878 0.26436 0.26703 0.27594 0.28858 Eigenvalues --- 0.29349 0.29829 0.30542 0.31897 0.32484 Eigenvalues --- 0.32861 0.33870 0.34511 0.34559 0.34622 Eigenvalues --- 0.34680 0.34984 0.35077 0.35337 0.35479 Eigenvalues --- 0.35505 0.35556 0.35633 0.35656 0.35725 Eigenvalues --- 0.35806 0.36065 0.36109 0.36451 0.37884 Eigenvalues --- 0.39961 0.40907 0.42219 0.42628 0.43207 Eigenvalues --- 0.43942 0.44123 0.45969 0.46724 0.46763 Eigenvalues --- 0.46945 0.47484 0.47655 0.47802 0.48356 Eigenvalues --- 0.49106 0.50380 0.51103 0.52426 0.52696 Eigenvalues --- 0.53902 0.54991 0.56320 0.61129 0.63240 Eigenvalues --- 0.66424 0.76666 1.31052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.69655513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05816373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 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2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.637074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701390 2.596180 2 9 0 -3.549680 -0.999760 1.766549 3 9 0 -6.991876 -0.956833 -1.398934 4 8 0 -0.814833 0.236445 -1.265673 5 7 0 -2.119142 2.019123 0.700655 6 7 0 1.555761 -1.052706 0.249862 7 7 0 -1.848892 2.725748 -0.421623 8 7 0 -3.658711 3.572153 0.623482 9 7 0 8.633117 0.990420 -1.670436 10 6 0 -1.514143 -0.222387 -0.134602 11 6 0 -0.878726 -1.580878 0.288810 12 6 0 -1.367148 0.817507 1.003997 13 6 0 -2.998763 -0.433026 -0.467689 14 6 0 -0.818964 -2.561886 -0.886565 15 6 0 0.489491 -1.408436 0.897808 16 6 0 -3.943043 -0.806055 0.487359 17 6 0 -3.470920 -0.247520 -1.767018 18 6 0 2.659014 -0.984299 1.074834 19 6 0 -5.286142 -0.988356 0.208194 20 6 0 -4.810083 -0.419814 -2.100260 21 6 0 -3.203732 2.529765 1.300501 22 6 0 2.417577 -1.300438 2.383225 23 6 0 -5.695408 -0.787328 -1.100620 24 6 0 3.954059 -0.573989 0.498441 25 6 0 -2.799223 3.644578 -0.422004 26 6 0 5.152250 -0.726594 1.207339 27 6 0 3.990481 -0.016984 -0.785772 28 6 0 6.357675 -0.323869 0.655585 29 6 0 5.190508 0.387243 -1.349096 30 6 0 6.379725 0.236173 -0.627226 31 6 0 7.625918 0.653019 -1.204287 32 1 0 -1.530222 -1.997653 1.061668 33 1 0 -0.312991 1.081582 1.107472 34 1 0 -1.735157 0.429380 1.952595 35 1 0 -0.160331 -2.178906 -1.666828 36 1 0 -1.815117 -2.714666 -1.308504 37 1 0 -0.436420 -3.527105 -0.546694 38 1 0 -1.012703 1.183253 -1.366136 39 1 0 -2.758115 0.033269 -2.532461 40 1 0 -5.983044 -1.274787 0.985344 41 1 0 -5.163992 -0.273375 -3.113395 42 1 0 -3.613077 2.120656 2.212734 43 1 0 3.102493 -1.307274 3.218087 44 1 0 -2.866852 4.390543 -1.200624 45 1 0 5.152770 -1.174254 2.194872 46 1 0 3.064192 0.097168 -1.336086 47 1 0 7.280685 -0.446815 1.210482 48 1 0 5.210159 0.820173 -2.342768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755349 4.676626 0.000000 4 O 4.599916 4.266376 6.292657 0.000000 5 N 5.073756 3.506597 6.083430 2.957298 0.000000 6 N 2.560114 5.326225 8.705735 3.094911 4.810848 7 N 5.960670 4.643295 6.400533 2.824594 1.353463 8 N 7.159252 4.713902 5.975941 4.773206 2.188179 9 N 9.348038 12.813830 15.748204 9.486626 11.058544 10 C 3.851078 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107315 6.372482 2.392314 3.829916 12 C 3.663082 2.940644 6.368667 2.407091 1.449619 13 C 5.014801 2.369919 4.133588 2.419611 2.855135 14 C 3.920859 4.115344 6.398715 2.823897 5.019499 15 C 1.745048 4.151702 7.838993 3.014556 4.311844 16 C 5.234239 1.352251 3.588344 3.734384 3.369531 17 C 6.251305 3.613608 3.610504 2.745973 3.613085 18 C 2.534346 6.247126 9.962929 4.363004 5.656088 19 C 6.542564 2.333216 2.343797 4.864671 4.395149 20 C 7.400015 4.108183 2.353820 4.133913 4.586361 21 C 5.942881 3.576930 5.813204 4.189440 1.340487 22 C 1.715562 6.006568 10.146950 5.111257 5.867909 23 C 7.497677 3.587469 1.341101 4.989526 4.889830 24 C 3.981616 7.622039 11.115758 5.148906 6.606731 25 C 7.097852 5.188721 6.301248 4.032983 2.089253 26 C 4.705643 8.724158 12.422780 6.530645 7.789021 27 C 4.968935 8.020861 11.039540 4.835863 6.609288 28 C 6.079628 9.992335 13.521546 7.446480 8.794775 29 C 6.287197 9.381999 12.256407 6.007814 7.765018 30 C 6.759445 10.288380 13.446877 7.222830 8.784812 31 C 8.190483 11.681248 14.707461 8.451248 10.023036 32 H 2.775280 2.360267 6.080093 3.304465 4.075739 33 H 3.334565 3.904167 7.419212 2.568642 2.075251 34 H 3.346051 2.317229 6.386503 3.352830 2.059631 35 H 4.387952 4.966503 6.945159 2.534407 5.202439 36 H 4.787575 3.924991 5.467813 3.116321 5.151496 37 H 3.827522 4.629358 7.092715 3.850251 5.928581 38 H 5.212951 4.584268 6.350713 0.972466 2.488878 39 H 6.458444 4.491682 4.493320 2.328599 3.847719 40 H 6.948977 2.570444 2.608374 5.836206 5.085334 41 H 8.352832 5.191097 2.597624 4.752807 5.391998 42 H 5.822943 3.152792 5.825063 4.845589 2.128034 43 H 2.452447 6.815639 11.105673 6.150823 6.683402 44 H 8.043910 6.190778 6.756448 4.633740 3.130107 45 H 4.439307 8.714731 12.667089 7.041146 8.081525 46 H 4.898183 7.387347 10.111348 3.882163 5.891449 47 H 6.780268 10.858719 14.518098 8.493269 9.731266 48 H 7.108244 9.845478 12.366820 6.148285 8.026118 6 7 8 9 10 6 N 0.000000 7 N 5.130231 0.000000 8 N 6.979945 2.254793 0.000000 9 N 7.612548 10.697823 12.767789 0.000000 10 C 3.203366 2.980929 4.424070 10.334243 0.000000 11 C 2.491427 4.471350 5.864644 10.046162 1.558375 12 C 3.551029 2.430197 3.603350 10.353154 1.548997 13 C 4.652157 3.361871 4.203289 11.780213 1.536037 14 C 3.034536 5.407032 6.926098 10.127940 2.553816 15 C 1.297424 4.929544 6.487611 8.869557 2.546985 16 C 5.509454 4.205395 4.389542 12.885775 2.574307 17 C 5.475733 3.644364 4.509951 12.167561 2.548409 18 C 1.379284 6.027026 7.802475 6.864833 4.411177 19 C 6.842332 5.099601 4.859963 14.184167 3.864220 20 C 6.815248 4.634764 4.967920 13.523799 3.842657 21 C 6.049026 2.199934 1.323606 12.300693 3.533917 22 C 2.314160 6.502316 7.984993 7.766153 4.791667 23 C 7.380629 5.253421 5.111334 14.449627 4.328432 24 C 2.458210 6.738622 8.669509 5.389341 5.515941 25 C 6.440634 1.321884 1.355363 11.802607 4.085027 26 C 3.736021 7.974220 9.821057 4.831787 6.818786 27 C 2.841324 6.461692 8.566098 4.832346 5.546810 28 C 4.873828 8.820900 10.747465 3.509326 7.912030 29 C 4.223921 7.475424 9.609547 3.509792 6.840979 30 C 5.069627 8.599441 10.651912 2.595179 7.922506 31 C 6.470770 9.730406 11.798514 1.159993 9.243987 32 H 3.327949 4.961071 5.978730 10.940130 2.140769 33 H 2.963598 2.720369 4.198932 9.367921 2.164682 34 H 3.990741 3.305019 3.917094 10.997374 2.197734 35 H 2.808380 5.334549 7.110476 9.347159 2.829928 36 H 4.068591 5.512332 6.830483 11.091630 2.771297 37 H 3.275048 6.411621 7.883649 10.194476 3.500353 38 H 3.769346 1.992639 4.082497 9.652545 1.934927 39 H 5.246922 3.540024 4.826463 11.463830 2.713403 40 H 7.577852 5.922419 5.387605 15.027192 4.725770 41 H 7.554729 5.218263 5.569399 13.929807 4.711391 42 H 6.374949 3.227742 2.152822 12.896733 3.924966 43 H 3.356717 7.350440 8.732392 7.730774 5.807826 44 H 7.161869 2.101101 2.150388 12.001285 4.923956 45 H 4.091004 8.430856 10.131132 5.633759 7.126025 46 H 2.472409 5.646598 7.817470 5.650011 4.744137 47 H 5.836493 9.801944 11.669064 3.492049 8.899923 48 H 4.856340 7.559909 9.748276 3.492514 7.153962 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075552 0.000000 15 C 1.507525 2.900552 3.870907 2.495293 0.000000 16 C 3.166988 3.088382 1.393891 3.838030 4.492069 17 C 3.567036 3.638497 1.394848 3.628272 4.912624 18 C 3.672783 4.411519 5.890137 4.293273 2.217670 19 C 4.447797 4.387819 2.448942 4.861087 5.831807 20 C 4.744608 4.798039 2.438513 4.689409 6.168572 21 C 4.829758 2.528396 3.456391 6.032850 5.414008 22 C 3.915461 4.551055 6.181978 4.770532 2.436318 23 C 5.075497 5.073337 2.792495 5.193706 6.529354 24 C 4.941009 5.523322 7.021040 5.352730 3.585948 25 C 5.612394 3.475148 4.082739 6.531266 6.171749 26 C 6.160046 6.702846 8.326519 6.588485 4.722504 27 C 5.225865 5.709976 7.008836 5.442191 4.126440 28 C 7.353916 7.816458 9.424255 7.674053 5.972482 29 C 6.587248 6.980331 8.277311 6.710071 5.511135 30 C 7.538295 7.938065 9.403685 7.727711 6.302802 31 C 8.919002 9.261685 10.705415 9.041715 7.719909 32 H 1.093370 2.820469 2.635072 2.149385 2.110276 33 H 2.842350 1.091645 3.462446 4.184142 2.624523 34 H 2.746414 1.088995 2.863253 4.224678 3.072328 35 H 2.167545 4.191444 3.541571 1.090542 2.755586 36 H 2.171109 4.245536 2.704416 1.092563 3.447502 37 H 2.163677 4.706012 4.018105 1.092474 2.726290 38 H 3.224472 2.424239 2.713668 3.780685 3.754847 39 H 3.754617 3.880252 2.130405 3.633746 4.938846 40 H 5.160709 5.067992 3.424296 5.641665 6.474507 41 H 5.625662 5.706046 3.422494 5.392153 7.024242 42 H 4.987937 2.864165 3.752777 6.272074 5.569074 43 H 4.950316 5.421677 7.181544 5.813781 3.495956 44 H 6.467529 4.458257 4.880718 7.254567 7.021154 45 H 6.338560 6.920594 8.607330 6.861660 4.845966 46 H 4.582873 5.062770 6.147734 4.727741 3.726420 47 H 8.289244 8.742206 10.415541 8.629916 6.866062 48 H 7.054415 7.379825 8.513097 7.064643 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630539 6.796694 0.000000 19 C 1.383865 2.783043 7.992282 0.000000 20 C 2.756214 1.390717 8.135556 2.424631 0.000000 21 C 3.512189 4.146610 6.838959 4.231636 4.779702 22 C 6.655540 7.280629 1.367524 8.010958 8.550802 23 C 2.364912 2.384077 8.635263 1.385968 1.384972 24 C 7.900518 7.769762 1.475712 9.254040 9.142604 25 C 4.684379 4.172370 7.311592 5.295848 4.835224 26 C 9.124092 9.134297 2.510020 10.489368 10.501544 27 C 8.073679 7.529176 2.484021 9.380153 8.907305 28 C 10.313370 10.123049 3.780481 11.671340 11.503161 29 C 9.392459 8.694707 3.763646 10.680713 10.061184 30 C 10.434944 9.928157 4.269690 11.759670 11.305395 31 C 11.782675 11.147532 5.704853 13.092384 12.514307 32 H 2.751626 3.851070 4.310076 3.981712 4.821292 33 H 4.138235 4.472328 3.619633 5.461279 5.724297 34 H 2.923692 4.160118 4.698690 4.202666 5.157707 35 H 4.564444 3.834096 4.110049 5.586328 4.990237 36 H 3.375794 3.006447 5.356521 4.162755 3.855262 37 H 4.557387 4.631744 4.321681 5.525839 5.585495 38 H 3.997459 2.872394 4.913056 5.045462 4.186748 39 H 3.350795 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647402 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413420 4.633237 7.090464 4.059961 5.146720 43 H 7.572825 8.317699 2.212357 8.917980 9.575034 44 H 5.568851 4.711404 8.037526 6.063852 5.265456 45 H 9.262018 9.535378 2.740326 10.627903 10.875467 46 H 7.296718 6.558369 2.673252 8.561030 7.928142 47 H 11.252735 11.158058 4.654797 12.618360 12.535886 48 H 9.717785 8.765421 4.630817 10.952193 10.099586 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793426 8.844263 0.000000 24 C 7.842867 2.537896 9.783390 0.000000 25 C 2.091282 7.716055 5.337622 8.015631 0.000000 26 C 8.968556 3.031574 11.090629 1.400531 9.218885 27 C 7.911711 3.763485 9.721574 1.400280 7.722657 28 C 9.998983 4.411666 12.189170 2.421699 10.037856 29 C 9.059472 4.946477 10.951919 2.422017 8.677876 30 C 10.040884 5.207936 12.127674 2.794162 9.793488 31 C 11.272864 6.619143 13.399369 4.229348 10.874049 32 H 4.832722 4.221107 4.846561 5.693977 5.970463 33 H 3.238963 3.841558 6.110557 4.617310 3.884533 34 H 2.644534 4.519172 5.146464 5.957222 4.136237 35 H 6.343415 4.880599 5.735343 4.918572 6.513548 36 H 6.019901 5.791770 4.337569 6.413341 6.495716 37 H 6.910558 4.657014 5.955683 5.393469 7.551915 38 H 3.704681 5.656258 5.087378 5.588673 3.184519 39 H 4.595940 7.261579 3.369160 7.389750 4.182974 40 H 4.722130 8.516171 2.161388 9.973676 6.026400 41 H 5.584146 9.420610 2.144251 9.811961 5.309056 42 H 1.080325 6.935542 4.875530 8.213492 3.150641 43 H 7.626827 1.079885 9.814512 2.942677 8.520643 44 H 3.135540 8.553153 5.900939 8.605709 1.080410 45 H 9.184269 2.744572 11.344291 2.162199 9.659367 46 H 7.221910 4.025504 8.807291 2.146579 6.913703 47 H 10.899135 5.074822 13.184694 3.404353 11.000412 48 H 9.326826 5.884770 11.093169 3.404988 8.707284 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803841 6.149329 8.073746 7.527797 8.391042 33 H 5.757460 4.828156 6.832077 6.066740 6.965367 34 H 7.023394 6.362454 8.230647 7.672534 8.517283 35 H 6.212372 4.762290 7.163740 5.942858 7.048809 36 H 7.669818 6.423060 8.738884 7.661741 8.736534 37 H 6.492514 5.654694 7.606966 6.901325 7.786435 38 H 6.948161 5.177764 7.789817 6.254099 7.489388 39 H 8.782789 6.971154 9.663788 8.044020 9.336552 40 H 11.150990 10.207356 12.381694 11.535173 12.558719 41 H 11.193704 9.449229 12.122564 10.524488 11.819394 42 H 9.270848 8.448351 10.383463 9.653728 10.558065 43 H 2.929471 4.299332 4.257900 5.300034 5.282888 44 H 9.812715 8.162193 10.524404 8.998306 10.153165 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279745 3.311410 0.000000 34 H 9.881581 2.593500 1.778245 0.000000 35 H 8.298158 3.058454 4.283787 4.731116 0.000000 36 H 10.024237 2.492586 4.743924 4.530583 1.775881 37 H 9.105337 2.474359 4.898111 4.856638 1.774419 38 H 8.656392 4.034875 2.572678 3.479115 3.481532 39 H 10.486957 4.306986 4.508514 4.617258 3.520159 40 H 13.918146 4.511761 6.141408 4.678066 6.461845 41 H 12.964749 5.797290 6.571441 6.157518 5.546190 42 H 11.838285 4.756439 3.632058 2.540605 6.742306 43 H 6.622803 5.156435 4.671923 5.293420 5.938701 44 H 11.138551 6.907503 4.774802 5.187903 7.120412 45 H 4.583631 6.828215 6.012136 7.076290 6.644629 46 H 4.597357 5.589824 4.283154 5.827481 3.960739 47 H 2.675805 8.947588 7.746647 9.088667 8.163809 48 H 2.675812 8.059967 6.517490 8.175590 6.188177 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980070 4.815709 0.000000 39 H 3.152533 4.691460 2.393582 0.000000 40 H 4.970574 6.179411 6.022932 4.948347 0.000000 41 H 4.520232 6.286863 4.733696 2.493945 4.298062 42 H 6.245967 7.042925 4.522055 5.254048 4.318826 43 H 6.830349 5.623623 6.644748 8.319410 9.355917 44 H 7.183438 8.308054 3.708365 4.557570 6.825326 45 H 7.949714 6.655159 7.500112 9.294508 11.201760 46 H 5.631592 5.100272 4.219189 5.944295 9.440539 47 H 9.706805 8.492913 8.836084 10.724626 13.291454 48 H 7.932169 7.349052 6.309489 8.009282 11.863937 41 42 43 44 45 41 H 0.000000 42 H 6.041885 0.000000 43 H 10.463814 7.606597 0.000000 44 H 5.539646 4.166564 9.360727 0.000000 45 H 11.637219 9.364658 2.295277 10.334926 0.000000 46 H 8.426099 7.827805 4.765964 7.323161 4.294920 47 H 13.175583 11.237014 4.714675 11.497216 2.454835 48 H 10.460054 10.014657 6.315964 8.904501 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833762 0.0627184 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9307804074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8886634851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3031 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3094 1657. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000397 -0.000003276 -0.000002373 2 9 0.000000354 -0.000002290 -0.000000436 3 9 -0.000000450 0.000001969 0.000000402 4 8 -0.000000263 0.000001654 0.000000498 5 7 -0.000000088 -0.000000910 0.000003217 6 7 -0.000000038 -0.000000543 -0.000001493 7 7 0.000000166 0.000000625 0.000004058 8 7 0.000000344 -0.000000841 0.000005591 9 7 -0.000000271 0.000001845 -0.000000702 10 6 -0.000000019 0.000000112 0.000000398 11 6 0.000000143 -0.000000515 -0.000001739 12 6 0.000000297 -0.000001208 0.000001432 13 6 -0.000000200 0.000000637 0.000000008 14 6 -0.000000327 0.000001139 -0.000003158 15 6 0.000000255 -0.000001141 -0.000001811 16 6 0.000000281 -0.000000600 0.000000097 17 6 -0.000000443 0.000002520 0.000000616 18 6 0.000000120 -0.000001457 -0.000001807 19 6 -0.000000122 -0.000000222 -0.000000109 20 6 -0.000000481 0.000002881 0.000000686 21 6 0.000000569 -0.000001737 0.000004278 22 6 0.000000633 -0.000003288 -0.000002058 23 6 -0.000000069 0.000001590 0.000000507 24 6 0.000000151 -0.000000846 -0.000001520 25 6 -0.000000058 0.000000579 0.000005697 26 6 0.000000434 -0.000001618 -0.000002013 27 6 -0.000000179 0.000000965 -0.000001050 28 6 0.000000054 -0.000000972 -0.000001988 29 6 0.000000049 0.000001441 -0.000000320 30 6 0.000000086 0.000000674 -0.000001290 31 6 -0.000000788 0.000001265 -0.000000361 32 1 0.000000237 -0.000001394 -0.000002183 33 1 0.000000263 -0.000001418 0.000001673 34 1 0.000000393 -0.000002576 0.000001060 35 1 -0.000000448 0.000002175 -0.000002684 36 1 -0.000000401 0.000001754 -0.000003050 37 1 -0.000000228 0.000000706 -0.000004447 38 1 -0.000000183 0.000001889 0.000001915 39 1 -0.000000570 0.000003402 0.000000836 40 1 0.000000240 -0.000001236 -0.000000167 41 1 -0.000000753 0.000004259 0.000000954 42 1 0.000000456 -0.000002816 0.000003749 43 1 0.000000760 -0.000004375 -0.000002336 44 1 -0.000000146 0.000001619 0.000006551 45 1 0.000000449 -0.000003052 -0.000002542 46 1 -0.000000300 0.000001609 -0.000000451 47 1 0.000000235 -0.000001825 -0.000002123 48 1 -0.000000543 0.000002846 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000123 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 138 139 230 DE= 1.50D-11 DEPred=-1.64D-11 R=-9.17D-01 Trust test=-9.17D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00383 0.00497 0.00617 0.00712 Eigenvalues --- 0.01066 0.01178 0.01202 0.01581 0.01787 Eigenvalues --- 0.01841 0.01925 0.02014 0.02106 0.02121 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02238 0.02254 0.02261 0.02273 0.02285 Eigenvalues --- 0.02305 0.02331 0.02373 0.02451 0.02496 Eigenvalues --- 0.02567 0.02788 0.03984 0.04115 0.04901 Eigenvalues --- 0.04998 0.05331 0.05558 0.05613 0.05678 Eigenvalues --- 0.05852 0.06459 0.06934 0.07115 0.07202 Eigenvalues --- 0.08377 0.08498 0.08730 0.09370 0.12456 Eigenvalues --- 0.14561 0.15390 0.15763 0.15894 0.15963 Eigenvalues --- 0.15996 0.16000 0.16011 0.16014 0.16024 Eigenvalues --- 0.16052 0.16100 0.16239 0.16610 0.17353 Eigenvalues --- 0.19048 0.19625 0.21925 0.22106 0.22576 Eigenvalues --- 0.22924 0.23207 0.23503 0.23999 0.24405 Eigenvalues --- 0.24694 0.24874 0.25041 0.25099 0.25320 Eigenvalues --- 0.25878 0.26420 0.26705 0.27586 0.28937 Eigenvalues --- 0.29347 0.29941 0.30541 0.31898 0.32467 Eigenvalues --- 0.32849 0.33863 0.34511 0.34565 0.34624 Eigenvalues --- 0.34679 0.35000 0.35094 0.35334 0.35484 Eigenvalues --- 0.35520 0.35563 0.35630 0.35657 0.35726 Eigenvalues --- 0.35810 0.36064 0.36108 0.36457 0.37855 Eigenvalues --- 0.39987 0.40929 0.42236 0.42629 0.43209 Eigenvalues --- 0.43929 0.44133 0.45970 0.46707 0.46758 Eigenvalues --- 0.46971 0.47440 0.47656 0.47800 0.48316 Eigenvalues --- 0.49169 0.50381 0.50940 0.52457 0.52631 Eigenvalues --- 0.53810 0.54984 0.56323 0.61196 0.63198 Eigenvalues --- 0.66399 0.77111 1.31217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.10791029D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06075060D-03 Quartic linear search produced a step of -0.58987. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 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3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.179757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701368 2.596183 2 9 0 -3.549680 -0.999779 1.766542 3 9 0 -6.991871 -0.956847 -1.398946 4 8 0 -0.814833 0.236459 -1.265666 5 7 0 -2.119159 2.019124 0.700664 6 7 0 1.555765 -1.052697 0.249863 7 7 0 -1.848908 2.725755 -0.421611 8 7 0 -3.658733 3.572148 0.623492 9 7 0 8.633130 0.990377 -1.670453 10 6 0 -1.514145 -0.222379 -0.134598 11 6 0 -0.878722 -1.580869 0.288811 12 6 0 -1.367159 0.817511 1.004005 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818958 -2.561874 -0.886566 15 6 0 0.489494 -1.408423 0.897810 16 6 0 -3.943042 -0.806066 0.487353 17 6 0 -3.470919 -0.247510 -1.767018 18 6 0 2.659017 -0.984287 1.074836 19 6 0 -5.286140 -0.988373 0.208185 20 6 0 -4.810080 -0.419808 -2.100265 21 6 0 -3.203753 2.529760 1.300509 22 6 0 2.417579 -1.300419 2.383228 23 6 0 -5.695404 -0.787336 -1.100629 24 6 0 3.954064 -0.573987 0.498440 25 6 0 -2.799243 3.644581 -0.421992 26 6 0 5.152254 -0.726585 1.207343 27 6 0 3.990490 -0.016998 -0.785780 28 6 0 6.357681 -0.323871 0.655585 29 6 0 5.190520 0.387218 -1.349107 30 6 0 6.379734 0.236154 -0.627233 31 6 0 7.625930 0.652988 -1.204298 32 1 0 -1.530217 -1.997648 1.061667 33 1 0 -0.313004 1.081592 1.107485 34 1 0 -1.735170 0.429379 1.952599 35 1 0 -0.160327 -2.178890 -1.666829 36 1 0 -1.815111 -2.714656 -1.308504 37 1 0 -0.436410 -3.527092 -0.546699 38 1 0 -1.012705 1.183267 -1.366125 39 1 0 -2.758113 0.033289 -2.532458 40 1 0 -5.983041 -1.274814 0.985331 41 1 0 -5.163988 -0.273363 -3.113398 42 1 0 -3.613099 2.120647 2.212739 43 1 0 3.102495 -1.307252 3.218091 44 1 0 -2.866873 4.390547 -1.200610 45 1 0 5.152770 -1.174232 2.194881 46 1 0 3.064203 0.097149 -1.336097 47 1 0 7.280690 -0.446813 1.210486 48 1 0 5.210174 0.820134 -2.342785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599910 4.266376 6.292658 0.000000 5 N 5.073748 3.506603 6.083427 2.957299 0.000000 6 N 2.560114 5.326226 8.705736 3.094913 4.810860 7 N 5.960661 4.643300 6.400532 2.824594 1.353463 8 N 7.159244 4.713912 5.975940 4.773207 2.188179 9 N 9.348039 12.813841 15.748208 9.486636 11.058582 10 C 3.851074 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107310 6.372482 2.392314 3.829917 12 C 3.663075 2.940647 6.368666 2.407092 1.449619 13 C 5.014799 2.369919 4.133587 2.419611 2.855133 14 C 3.920863 4.115334 6.398711 2.823898 5.019499 15 C 1.745048 4.151700 7.838994 3.014554 4.311846 16 C 5.234237 1.352251 3.588345 3.734384 3.369533 17 C 6.251304 3.613608 3.610504 2.745974 3.613080 18 C 2.534346 6.247129 9.962931 4.363004 5.656099 19 C 6.542564 2.333216 2.343797 4.864672 4.395150 20 C 7.400015 4.108183 2.353820 4.133914 4.586355 21 C 5.942874 3.576939 5.813203 4.189441 1.340487 22 C 1.715562 6.006569 10.146952 5.111254 5.867911 23 C 7.497677 3.587469 1.341101 4.989526 4.889827 24 C 3.981617 7.622045 11.115761 5.148910 6.606751 25 C 7.097843 5.188729 6.301246 4.032984 2.089253 26 C 4.705642 8.724162 12.422783 6.530647 7.789037 27 C 4.968936 8.020871 11.039544 4.835872 6.609321 28 C 6.079628 9.992341 13.521549 7.446484 8.794798 29 C 6.287198 9.382011 12.256412 6.007824 7.765056 30 C 6.759446 10.288390 13.446881 7.222839 8.784844 31 C 8.190483 11.681258 14.707466 8.451257 10.023072 32 H 2.775280 2.360260 6.080095 3.304466 4.075738 33 H 3.334555 3.904168 7.419211 2.568643 2.075250 34 H 3.346046 2.317230 6.386500 3.352831 2.059631 35 H 4.387956 4.966494 6.945153 2.534408 5.202439 36 H 4.787579 3.924977 5.467807 3.116324 5.151493 37 H 3.827530 4.629346 7.092711 3.850252 5.928581 38 H 5.212942 4.584271 6.350716 0.972466 2.488879 39 H 6.458443 4.491682 4.493320 2.328600 3.847712 40 H 6.948976 2.570443 2.608375 5.836207 5.085337 41 H 8.352833 5.191097 2.597624 4.752808 5.391991 42 H 5.822939 3.152803 5.825061 4.845591 2.128035 43 H 2.452448 6.815641 11.105676 6.150820 6.683404 44 H 8.043900 6.190786 6.756447 4.633740 3.130106 45 H 4.439306 8.714732 12.667090 7.041146 8.081533 46 H 4.898184 7.387359 10.111354 3.882175 5.891487 47 H 6.780267 10.858724 14.518101 8.493273 9.731286 48 H 7.108245 9.845491 12.366826 6.148298 8.026162 6 7 8 9 10 6 N 0.000000 7 N 5.130241 0.000000 8 N 6.979956 2.254793 0.000000 9 N 7.612547 10.697863 12.767836 0.000000 10 C 3.203370 2.980929 4.424070 10.334254 0.000000 11 C 2.491427 4.471350 5.864645 10.046161 1.558375 12 C 3.551041 2.430197 3.603349 10.353182 1.548997 13 C 4.652160 3.361870 4.203289 11.780222 1.536037 14 C 3.034533 5.407032 6.926097 10.127928 2.553816 15 C 1.297424 4.929545 6.487613 8.869556 2.546985 16 C 5.509456 4.205397 4.389547 12.885784 2.574307 17 C 5.475736 3.644358 4.509945 12.167567 2.548410 18 C 1.379284 6.027035 7.802486 6.864833 4.411180 19 C 6.842333 5.099603 4.859967 14.184174 3.864219 20 C 6.815250 4.634758 4.967914 13.523804 3.842657 21 C 6.049038 2.199935 1.323606 12.300736 3.533918 22 C 2.314160 6.502315 7.984995 7.766154 4.791667 23 C 7.380630 5.253419 5.111333 14.449632 4.328432 24 C 2.458210 6.738640 8.669530 5.389340 5.515947 25 C 6.440644 1.321884 1.355362 11.802652 4.085028 26 C 3.736021 7.974234 9.821074 4.831787 6.818790 27 C 2.841323 6.461724 8.566133 4.832345 5.546821 28 C 4.873828 8.820922 10.747490 3.509326 7.912037 29 C 4.223921 7.475463 9.609590 3.509791 6.840992 30 C 5.069627 8.599474 10.651949 2.595179 7.922517 31 C 6.470769 9.730443 11.798557 1.159993 9.243998 32 H 3.327948 4.961070 5.978730 10.940128 2.140768 33 H 2.963613 2.720368 4.198931 9.367955 2.164682 34 H 3.990753 3.305019 3.917093 10.997403 2.197734 35 H 2.808379 5.334549 7.110475 9.347147 2.829928 36 H 4.068589 5.512331 6.830480 11.091619 2.771296 37 H 3.275042 6.411622 7.883649 10.194455 3.500352 38 H 3.769349 1.992639 4.082498 9.652562 1.934927 39 H 5.246925 3.540014 4.826454 11.463834 2.713403 40 H 7.577852 5.922423 5.387613 15.027200 4.725769 41 H 7.554732 5.218255 5.569390 13.929810 4.711392 42 H 6.374962 3.227743 2.152822 12.896775 3.924968 43 H 3.356717 7.350440 8.732393 7.730775 5.807825 44 H 7.161879 2.101101 2.150388 12.001332 4.923956 45 H 4.091004 8.430862 10.131140 5.633759 7.126027 46 H 2.472408 5.646637 7.817511 5.650009 4.744150 47 H 5.836494 9.801963 11.669087 3.492050 8.899929 48 H 4.856339 7.559956 9.748328 3.492512 7.153977 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075550 0.000000 15 C 1.507525 2.900555 3.870907 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838022 4.492069 17 C 3.567039 3.638495 1.394848 3.628274 4.912626 18 C 3.672784 4.411529 5.890139 4.293272 2.217670 19 C 4.447795 4.387819 2.448942 4.861080 5.831806 20 C 4.744610 4.798036 2.438513 4.689410 6.168573 21 C 4.829759 2.528396 3.456391 6.032850 5.414011 22 C 3.915461 4.551058 6.181979 4.770534 2.436318 23 C 5.075497 5.073335 2.792495 5.193702 6.529355 24 C 4.941010 5.523339 7.021045 5.352726 3.585949 25 C 5.612394 3.475148 4.082739 6.531266 6.171751 26 C 6.160046 6.702859 8.326523 6.588483 4.722504 27 C 5.225865 5.710003 7.008845 5.442182 4.126441 28 C 7.353916 7.816476 9.424260 7.674049 5.972482 29 C 6.587248 6.980361 8.277320 6.710060 5.511135 30 C 7.538295 7.938090 9.403693 7.727702 6.302803 31 C 8.919002 9.261712 10.705424 9.041704 7.719909 32 H 1.093370 2.820467 2.635073 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184145 2.624527 34 H 2.746414 1.088995 2.863251 4.224677 3.072332 35 H 2.167545 4.191446 3.541567 1.090542 2.755587 36 H 2.171109 4.245534 2.704412 1.092564 3.447502 37 H 2.163678 4.706012 4.018103 1.092474 2.726291 38 H 3.224472 2.424238 2.713670 3.780687 3.754845 39 H 3.754621 3.880248 2.130405 3.633752 4.938849 40 H 5.160706 5.067992 3.424296 5.641655 6.474505 41 H 5.625666 5.706043 3.422494 5.392156 7.024245 42 H 4.987939 2.864166 3.752779 6.272074 5.569079 43 H 4.950316 5.421679 7.181545 5.813783 3.495957 44 H 6.467529 4.458257 4.880718 7.254567 7.021155 45 H 6.338561 6.920600 8.607332 6.861662 4.845966 46 H 4.582873 5.062802 6.147744 4.727728 3.726421 47 H 8.289244 8.742221 10.415546 8.629913 6.866061 48 H 7.054415 7.379859 8.513108 7.064629 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630541 6.796697 0.000000 19 C 1.383865 2.783044 7.992285 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512194 4.146605 6.838971 4.231639 4.779697 22 C 6.655541 7.280630 1.367524 8.010959 8.550804 23 C 2.364912 2.384077 8.635264 1.385968 1.384972 24 C 7.900523 7.769766 1.475712 9.254044 9.142607 25 C 4.684382 4.172363 7.311601 5.295851 4.835217 26 C 9.124095 9.134301 2.510020 10.489371 10.501547 27 C 8.073687 7.529182 2.484021 9.380160 8.907310 28 C 10.313375 10.123053 3.780481 11.671344 11.503165 29 C 9.392468 8.694714 3.763646 10.680721 10.061189 30 C 10.434952 9.928163 4.269690 11.759677 11.305400 31 C 11.782683 11.147538 5.704853 13.092391 12.514312 32 H 2.751623 3.851074 4.310076 3.981711 4.821296 33 H 4.138235 4.472327 3.619646 5.461279 5.724295 34 H 2.923691 4.160115 4.698702 4.202664 5.157703 35 H 4.564436 3.834095 4.110049 5.586319 4.990235 36 H 3.375783 3.006450 5.356520 4.162744 3.855263 37 H 4.557380 4.631747 4.321678 5.525832 5.585496 38 H 3.997462 2.872396 4.913056 5.045465 4.186750 39 H 3.350796 1.082977 6.587361 3.865984 2.145381 40 H 2.151582 3.865429 8.647403 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413425 4.633234 7.090478 4.059964 5.146715 43 H 7.572827 8.317700 2.212357 8.917982 9.575036 44 H 5.568855 4.711398 8.037534 6.063855 5.265449 45 H 9.262019 9.535380 2.740326 10.627904 10.875469 46 H 7.296728 6.558376 2.673252 8.561038 7.928148 47 H 11.252739 11.158062 4.654797 12.618363 12.535889 48 H 9.717796 8.765429 4.630817 10.952203 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793425 8.844265 0.000000 24 C 7.842888 2.537896 9.783393 0.000000 25 C 2.091282 7.716055 5.337620 8.015651 0.000000 26 C 8.968573 3.031574 11.090632 1.400531 9.218900 27 C 7.911745 3.763487 9.721579 1.400280 7.722692 28 C 9.999007 4.411666 12.189173 2.421699 10.037879 29 C 9.059512 4.946478 10.951925 2.422017 8.677918 30 C 10.040918 5.207937 12.127680 2.794162 9.793524 31 C 11.272904 6.619143 13.399374 4.229348 10.874091 32 H 4.832721 4.221107 4.846563 5.693977 5.970462 33 H 3.238962 3.841560 6.110556 4.617331 3.884532 34 H 2.644534 4.519178 5.146460 5.957240 4.136237 35 H 6.343416 4.880602 5.735337 4.918569 6.513548 36 H 6.019898 5.791772 4.337563 6.413337 6.495715 37 H 6.910558 4.657016 5.955680 5.393460 7.551915 38 H 3.704682 5.656253 5.087381 5.588679 3.184520 39 H 4.595933 7.261580 3.369160 7.389753 4.182964 40 H 4.722136 8.516172 2.161388 9.973679 6.026407 41 H 5.584139 9.420611 2.144251 9.811964 5.309047 42 H 1.080325 6.935548 4.875528 8.213515 3.150641 43 H 7.626830 1.079885 9.814514 2.942677 8.520643 44 H 3.135540 8.553153 5.900938 8.605728 1.080410 45 H 9.184277 2.744571 11.344293 2.162199 9.659373 46 H 7.221949 4.025506 8.807297 2.146580 6.913743 47 H 10.899157 5.074821 13.184697 3.404353 11.000432 48 H 9.326873 5.884771 11.093176 3.404988 8.707336 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149329 8.073745 7.527796 8.391042 33 H 5.757476 4.828190 6.832099 6.066777 6.965398 34 H 7.023409 6.362481 8.230666 7.672563 8.517309 35 H 6.212372 4.762280 7.163737 5.942846 7.048801 36 H 7.669817 6.423053 8.738880 7.661732 8.736527 37 H 6.492509 5.654677 7.606957 6.901306 7.786420 38 H 6.948165 5.177779 7.789824 6.254117 7.489402 39 H 8.782792 6.971159 9.663792 8.044026 9.336557 40 H 11.150993 10.207363 12.381698 11.535182 12.558726 41 H 11.193707 9.449233 12.122568 10.524492 11.819398 42 H 9.270866 8.448385 10.383488 9.653767 10.558100 43 H 2.929470 4.299334 4.257900 5.300035 5.282889 44 H 9.812730 8.162228 10.524428 8.998349 10.153201 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279778 3.311408 0.000000 34 H 9.881609 2.593497 1.778245 0.000000 35 H 8.298148 3.058454 4.283792 4.731116 0.000000 36 H 10.024228 2.492585 4.743926 4.530579 1.775881 37 H 9.105319 2.474359 4.898114 4.856638 1.774419 38 H 8.656408 4.034875 2.572677 3.479114 3.481534 39 H 10.486963 4.306991 4.508512 4.617255 3.520163 40 H 13.918153 4.511758 6.141408 4.678065 6.461835 41 H 12.964753 5.797295 6.571439 6.157514 5.546190 42 H 11.838325 4.756440 3.632058 2.540606 6.742307 43 H 6.622804 5.156435 4.671923 5.293426 5.938703 44 H 11.138594 6.907502 4.774802 5.187903 7.120412 45 H 4.583631 6.828214 6.012144 7.076298 6.644633 46 H 4.597356 5.589825 4.283194 5.827511 3.960723 47 H 2.675805 8.947587 7.746665 9.088684 8.163808 48 H 2.675812 8.059967 6.517532 8.175624 6.188162 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815710 0.000000 39 H 3.152542 4.691467 2.393582 0.000000 40 H 4.970560 6.179400 6.022936 4.948347 0.000000 41 H 4.520236 6.286867 4.733698 2.493945 4.298062 42 H 6.245964 7.042926 4.522057 5.254042 4.318833 43 H 6.830351 5.623627 6.644742 8.319411 9.355920 44 H 7.183437 8.308054 3.708366 4.557560 6.825333 45 H 7.949716 6.655160 7.500111 9.294511 11.201760 46 H 5.631582 5.100252 4.219209 5.944301 9.440547 47 H 9.706802 8.492906 8.836089 10.724630 13.291457 48 H 7.932157 7.349029 6.309513 8.009289 11.863947 41 42 43 44 45 41 H 0.000000 42 H 6.041878 0.000000 43 H 10.463815 7.606604 0.000000 44 H 5.539636 4.166563 9.360726 0.000000 45 H 11.637221 9.364668 2.295274 10.334932 0.000000 46 H 8.426103 7.827843 4.765967 7.323201 4.294920 47 H 13.175586 11.237036 4.714673 11.497237 2.454835 48 H 10.460059 10.014703 6.315966 8.904555 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627183 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9301747997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8880578892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000547 -0.000003428 -0.000002302 2 9 0.000000366 -0.000002242 -0.000000392 3 9 -0.000000365 0.000002006 0.000000456 4 8 -0.000000289 0.000001652 0.000000614 5 7 0.000000161 -0.000000984 0.000003188 6 7 0.000000068 -0.000000518 -0.000001664 7 7 -0.000000003 0.000000513 0.000004230 8 7 0.000000179 -0.000000691 0.000005622 9 7 -0.000000354 0.000001926 -0.000000548 10 6 -0.000000071 0.000000209 0.000000253 11 6 0.000000030 -0.000000387 -0.000001779 12 6 0.000000287 -0.000001234 0.000001537 13 6 -0.000000142 0.000000590 0.000000174 14 6 -0.000000282 0.000001180 -0.000003093 15 6 0.000000157 -0.000001111 -0.000001835 16 6 0.000000120 -0.000000605 -0.000000106 17 6 -0.000000348 0.000002450 0.000000699 18 6 0.000000187 -0.000001468 -0.000001779 19 6 0.000000062 -0.000000145 0.000000057 20 6 -0.000000509 0.000002854 0.000000645 21 6 0.000000577 -0.000001675 0.000004192 22 6 0.000000542 -0.000003295 -0.000002145 23 6 -0.000000252 0.000001573 0.000000408 24 6 0.000000114 -0.000000827 -0.000001566 25 6 -0.000000030 0.000000631 0.000005579 26 6 0.000000267 -0.000001752 -0.000002010 27 6 -0.000000186 0.000000874 -0.000000832 28 6 0.000000138 -0.000001098 -0.000001742 29 6 -0.000000304 0.000001597 -0.000000565 30 6 -0.000000118 0.000000627 -0.000001038 31 6 -0.000000220 0.000001346 -0.000000803 32 1 0.000000238 -0.000001421 -0.000002154 33 1 0.000000280 -0.000001497 0.000001657 34 1 0.000000449 -0.000002549 0.000001043 35 1 -0.000000427 0.000002167 -0.000002721 36 1 -0.000000357 0.000001748 -0.000003042 37 1 -0.000000218 0.000000693 -0.000004431 38 1 -0.000000239 0.000001783 0.000001919 39 1 -0.000000577 0.000003370 0.000000782 40 1 0.000000197 -0.000001174 -0.000000194 41 1 -0.000000726 0.000004222 0.000000933 42 1 0.000000545 -0.000002850 0.000003727 43 1 0.000000708 -0.000004364 -0.000002327 44 1 -0.000000150 0.000001634 0.000006552 45 1 0.000000474 -0.000003056 -0.000002604 46 1 -0.000000295 0.000001639 -0.000000455 47 1 0.000000275 -0.000001822 -0.000002138 48 1 -0.000000508 0.000002907 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006552 RMS 0.000001807 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 0.000000022 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 138 139 231 DE= -8.64D-12 DEPred=-4.18D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00404 0.00491 0.00614 0.00709 Eigenvalues --- 0.01074 0.01139 0.01200 0.01576 0.01774 Eigenvalues --- 0.01846 0.01935 0.02015 0.02106 0.02121 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02238 0.02253 0.02260 0.02275 0.02285 Eigenvalues --- 0.02305 0.02331 0.02373 0.02445 0.02494 Eigenvalues --- 0.02572 0.02792 0.03979 0.04118 0.04875 Eigenvalues --- 0.04987 0.05328 0.05558 0.05613 0.05674 Eigenvalues --- 0.05850 0.06441 0.06922 0.07150 0.07195 Eigenvalues --- 0.08348 0.08474 0.08652 0.09368 0.12441 Eigenvalues --- 0.14555 0.15386 0.15760 0.15892 0.15963 Eigenvalues --- 0.15996 0.16000 0.16011 0.16014 0.16023 Eigenvalues --- 0.16051 0.16101 0.16241 0.16613 0.17355 Eigenvalues --- 0.19057 0.19601 0.21923 0.22103 0.22576 Eigenvalues --- 0.22924 0.23217 0.23498 0.23998 0.24419 Eigenvalues --- 0.24685 0.24874 0.25038 0.25113 0.25325 Eigenvalues --- 0.25878 0.26435 0.26704 0.27591 0.28901 Eigenvalues --- 0.29353 0.29882 0.30538 0.31900 0.32475 Eigenvalues --- 0.32854 0.33870 0.34511 0.34562 0.34623 Eigenvalues --- 0.34679 0.34994 0.35084 0.35336 0.35482 Eigenvalues --- 0.35514 0.35560 0.35633 0.35656 0.35725 Eigenvalues --- 0.35809 0.36065 0.36108 0.36454 0.37888 Eigenvalues --- 0.39968 0.40920 0.42226 0.42629 0.43207 Eigenvalues --- 0.43935 0.44127 0.45969 0.46715 0.46760 Eigenvalues --- 0.46960 0.47468 0.47655 0.47801 0.48336 Eigenvalues --- 0.49137 0.50379 0.51045 0.52441 0.52660 Eigenvalues --- 0.53852 0.54985 0.56321 0.61168 0.63224 Eigenvalues --- 0.66398 0.77079 1.31162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.21978680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06218159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 -0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 -0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84315 0.00000 0.00000 0.00000 0.00000 -2.84315 D6 -0.75740 0.00000 0.00000 0.00000 0.00000 -0.75740 D7 1.35579 0.00000 0.00000 0.00000 0.00000 1.35580 D8 3.03743 -0.00000 0.00000 0.00000 0.00000 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02796 -0.00000 0.00000 0.00000 0.00000 -1.02796 D11 1.05839 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0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.126906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701348 2.596188 2 9 0 -3.549685 -0.999793 1.766537 3 9 0 -6.991867 -0.956854 -1.398960 4 8 0 -0.814833 0.236470 -1.265657 5 7 0 -2.119173 2.019125 0.700671 6 7 0 1.555768 -1.052695 0.249864 7 7 0 -1.848920 2.725757 -0.421602 8 7 0 -3.658746 3.572149 0.623500 9 7 0 8.633139 0.990354 -1.670463 10 6 0 -1.514147 -0.222375 -0.134593 11 6 0 -0.878719 -1.580863 0.288814 12 6 0 -1.367170 0.817513 1.004013 13 6 0 -2.998762 -0.433025 -0.467691 14 6 0 -0.818953 -2.561865 -0.886565 15 6 0 0.489496 -1.408413 0.897812 16 6 0 -3.943043 -0.806075 0.487348 17 6 0 -3.470916 -0.247505 -1.767019 18 6 0 2.659020 -0.984282 1.074835 19 6 0 -5.286140 -0.988385 0.208175 20 6 0 -4.810076 -0.419806 -2.100270 21 6 0 -3.203766 2.529760 1.300516 22 6 0 2.417582 -1.300405 2.383230 23 6 0 -5.695402 -0.787342 -1.100638 24 6 0 3.954069 -0.573988 0.498437 25 6 0 -2.799254 3.644583 -0.421983 26 6 0 5.152258 -0.726581 1.207343 27 6 0 3.990497 -0.017010 -0.785787 28 6 0 6.357685 -0.323873 0.655583 29 6 0 5.190528 0.387200 -1.349116 30 6 0 6.379741 0.236141 -0.627239 31 6 0 7.625938 0.652969 -1.204306 32 1 0 -1.530212 -1.997646 1.061670 33 1 0 -0.313017 1.081597 1.107502 34 1 0 -1.735187 0.429377 1.952605 35 1 0 -0.160322 -2.178879 -1.666827 36 1 0 -1.815106 -2.714648 -1.308504 37 1 0 -0.436403 -3.527084 -0.546700 38 1 0 -1.012706 1.183278 -1.366113 39 1 0 -2.758110 0.033301 -2.532456 40 1 0 -5.983042 -1.274833 0.985318 41 1 0 -5.163983 -0.273356 -3.113403 42 1 0 -3.613114 2.120646 2.212745 43 1 0 3.102498 -1.307236 3.218092 44 1 0 -2.866884 4.390550 -1.200600 45 1 0 5.152772 -1.174220 2.194885 46 1 0 3.064210 0.097134 -1.336106 47 1 0 7.280693 -0.446811 1.210486 48 1 0 5.210183 0.820109 -2.342797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599903 4.266376 6.292658 0.000000 5 N 5.073742 3.506608 6.083425 2.957298 0.000000 6 N 2.560114 5.326232 8.705738 3.094915 4.810872 7 N 5.960652 4.643305 6.400528 2.824592 1.353463 8 N 7.159238 4.713925 5.975944 4.773208 2.188179 9 N 9.348038 12.813853 15.748211 9.486642 11.058609 10 C 3.851070 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107308 6.372484 2.392313 3.829917 12 C 3.663069 2.940649 6.368663 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855133 14 C 3.920867 4.115327 6.398709 2.823899 5.019498 15 C 1.745048 4.151703 7.838997 3.014551 4.311848 16 C 5.234238 1.352251 3.588345 3.734384 3.369535 17 C 6.251304 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247136 9.962933 4.363003 5.656110 19 C 6.542567 2.333216 2.343797 4.864672 4.395151 20 C 7.400016 4.108183 2.353820 4.133914 4.586351 21 C 5.942870 3.576952 5.813206 4.189443 1.340487 22 C 1.715562 6.006576 10.146956 5.111249 5.867915 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622054 11.115764 5.148912 6.606769 25 C 7.097835 5.188738 6.301247 4.032983 2.089253 26 C 4.705642 8.724170 12.422786 6.530648 7.789051 27 C 4.968936 8.020883 11.039547 4.835878 6.609347 28 C 6.079628 9.992350 13.521552 7.446487 8.794816 29 C 6.287198 9.382023 12.256415 6.007832 7.765084 30 C 6.759446 10.288401 13.446885 7.222844 8.784869 31 C 8.190483 11.681270 14.707469 8.451263 10.023098 32 H 2.775280 2.360258 6.080101 3.304466 4.075738 33 H 3.334542 3.904168 7.419209 2.568646 2.075251 34 H 3.346046 2.317230 6.386495 3.352831 2.059631 35 H 4.387959 4.966489 6.945149 2.534409 5.202440 36 H 4.787583 3.924967 5.467804 3.116325 5.151490 37 H 3.827538 4.629339 7.092710 3.850252 5.928581 38 H 5.212932 4.584273 6.350718 0.972466 2.488877 39 H 6.458441 4.491682 4.493320 2.328600 3.847707 40 H 6.948980 2.570443 2.608375 5.836207 5.085339 41 H 8.352834 5.191097 2.597624 4.752809 5.391985 42 H 5.822938 3.152819 5.825066 4.845594 2.128035 43 H 2.452448 6.815649 11.105681 6.150814 6.683407 44 H 8.043891 6.190794 6.756447 4.633739 3.130106 45 H 4.439305 8.714738 12.667093 7.041144 8.081541 46 H 4.898185 7.387371 10.111356 3.882184 5.891517 47 H 6.780267 10.858733 14.518104 8.493274 9.731302 48 H 7.108246 9.845505 12.366829 6.148307 8.026195 6 7 8 9 10 6 N 0.000000 7 N 5.130250 0.000000 8 N 6.979967 2.254793 0.000000 9 N 7.612547 10.697889 12.767864 0.000000 10 C 3.203375 2.980927 4.424073 10.334264 0.000000 11 C 2.491427 4.471349 5.864648 10.046161 1.558375 12 C 3.551054 2.430197 3.603350 10.353206 1.548997 13 C 4.652163 3.361869 4.203295 11.780228 1.536038 14 C 3.034529 5.407030 6.926099 10.127921 2.553815 15 C 1.297424 4.929544 6.487616 8.869556 2.546985 16 C 5.509459 4.205399 4.389557 12.885793 2.574307 17 C 5.475737 3.644353 4.509947 12.167570 2.548410 18 C 1.379284 6.027042 7.802496 6.864833 4.411184 19 C 6.842337 5.099603 4.859977 14.184181 3.864220 20 C 6.815251 4.634753 4.967915 13.523805 3.842658 21 C 6.049051 2.199935 1.323606 12.300764 3.533921 22 C 2.314160 6.502315 7.984998 7.766154 4.791667 23 C 7.380632 5.253416 5.111338 14.449636 4.328432 24 C 2.458210 6.738655 8.669547 5.389340 5.515953 25 C 6.440653 1.321884 1.355362 11.802679 4.085028 26 C 3.736021 7.974245 9.821087 4.831787 6.818795 27 C 2.841324 6.461748 8.566159 4.832345 5.546831 28 C 4.873828 8.820938 10.747508 3.509326 7.912043 29 C 4.223921 7.475490 9.609618 3.509790 6.841002 30 C 5.069628 8.599497 10.651973 2.595179 7.922525 31 C 6.470770 9.730468 11.798584 1.159993 9.244007 32 H 3.327948 4.961069 5.978735 10.940127 2.140769 33 H 2.963630 2.720370 4.198929 9.367984 2.164683 34 H 3.990770 3.305019 3.917093 10.997430 2.197733 35 H 2.808373 5.334548 7.110477 9.347139 2.829928 36 H 4.068585 5.512327 6.830481 11.091612 2.771294 37 H 3.275036 6.411620 7.883652 10.194444 3.500352 38 H 3.769352 1.992636 4.082499 9.652573 1.934928 39 H 5.246925 3.540007 4.826453 11.463835 2.713404 40 H 7.577856 5.922424 5.387625 15.027208 4.725769 41 H 7.554732 5.218248 5.569389 13.929810 4.711392 42 H 6.374977 3.227743 2.152822 12.896804 3.924972 43 H 3.356717 7.350438 8.732395 7.730775 5.807825 44 H 7.161886 2.101101 2.150388 12.001359 4.923957 45 H 4.091005 8.430867 10.131147 5.633760 7.126029 46 H 2.472409 5.646665 7.817540 5.650009 4.744162 47 H 5.836494 9.801976 11.669102 3.492051 8.899934 48 H 4.856340 7.559988 9.748362 3.492512 7.153989 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838017 4.492071 17 C 3.567041 3.638493 1.394848 3.628274 4.912627 18 C 3.672783 4.411541 5.890142 4.293269 2.217670 19 C 4.447796 4.387818 2.448942 4.861075 5.831809 20 C 4.744612 4.798034 2.438513 4.689410 6.168574 21 C 4.829763 2.528396 3.456396 6.032852 5.414016 22 C 3.915461 4.551062 6.181981 4.770535 2.436318 23 C 5.075499 5.073333 2.792495 5.193699 6.529357 24 C 4.941010 5.523357 7.021049 5.352721 3.585949 25 C 5.612395 3.475148 4.082741 6.531265 6.171751 26 C 6.160046 6.702874 8.326526 6.588480 4.722504 27 C 5.225865 5.710027 7.008851 5.442173 4.126441 28 C 7.353917 7.816493 9.424265 7.674045 5.972482 29 C 6.587249 6.980386 8.277327 6.710052 5.511135 30 C 7.538296 7.938112 9.403700 7.727696 6.302803 31 C 8.919002 9.261735 10.705430 9.041698 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184148 2.624529 34 H 2.746416 1.088995 2.863248 4.224678 3.072340 35 H 2.167545 4.191448 3.541564 1.090542 2.755586 36 H 2.171109 4.245533 2.704407 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780688 3.754841 39 H 3.754623 3.880246 2.130405 3.633754 4.938848 40 H 5.160706 5.067991 3.424296 5.641650 6.474508 41 H 5.625669 5.706041 3.422494 5.392158 7.024246 42 H 4.987945 2.864166 3.752785 6.272078 5.569086 43 H 4.950316 5.421682 7.181547 5.813784 3.495957 44 H 6.467529 4.458257 4.880720 7.254565 7.021154 45 H 6.338561 6.920609 8.607334 6.861662 4.845966 46 H 4.582874 5.062829 6.147751 4.727718 3.726421 47 H 8.289244 8.742236 10.415550 8.629910 6.866062 48 H 7.054415 7.379887 8.513117 7.064619 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512203 4.146606 6.838983 4.231647 4.779698 22 C 6.655545 7.280630 1.367524 8.010964 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900529 7.769767 1.475712 9.254049 9.142608 25 C 4.684388 4.172362 7.311608 5.295856 4.835215 26 C 9.124101 9.134302 2.510020 10.489376 10.501548 27 C 8.073695 7.529185 2.484021 9.380166 8.907311 28 C 10.313381 10.123055 3.780481 11.671350 11.503166 29 C 9.392477 8.694717 3.763646 10.680728 10.061191 30 C 10.434960 9.928165 4.269690 11.759684 11.305402 31 C 11.782692 11.147541 5.704853 13.092398 12.514314 32 H 2.751625 3.851079 4.310075 3.981715 4.821302 33 H 4.138235 4.472327 3.619659 5.461278 5.724294 34 H 2.923688 4.160111 4.698720 4.202660 5.157698 35 H 4.564431 3.834094 4.110045 5.586315 4.990233 36 H 3.375774 3.006450 5.356517 4.162737 3.855262 37 H 4.557375 4.631747 4.321674 5.525827 5.585496 38 H 3.997464 2.872397 4.913056 5.045467 4.186751 39 H 3.350795 1.082977 6.587360 3.865984 2.145381 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413436 4.633236 7.090492 4.059974 5.146718 43 H 7.572831 8.317700 2.212357 8.917988 9.575037 44 H 5.568860 4.711395 8.037540 6.063860 5.265447 45 H 9.262023 9.535381 2.740326 10.627908 10.875470 46 H 7.296737 6.558379 2.673252 8.561045 7.928150 47 H 11.252745 11.158063 4.654797 12.618369 12.535890 48 H 9.717806 8.765433 4.630817 10.952210 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887815 0.000000 23 C 4.793428 8.844268 0.000000 24 C 7.842906 2.537896 9.783396 0.000000 25 C 2.091282 7.716055 5.337621 8.015665 0.000000 26 C 8.968588 3.031573 11.090635 1.400532 9.218911 27 C 7.911771 3.763487 9.721583 1.400280 7.722716 28 C 9.999026 4.411665 12.189177 2.421699 10.037895 29 C 9.059541 4.946478 10.951929 2.422017 8.677946 30 C 10.040943 5.207936 12.127683 2.794162 9.793547 31 C 11.272930 6.619143 13.399378 4.229348 10.874117 32 H 4.832726 4.221107 4.846568 5.693976 5.970464 33 H 3.238959 3.841561 6.110555 4.617353 3.884533 34 H 2.644533 4.519189 5.146455 5.957262 4.136237 35 H 6.343418 4.880601 5.735333 4.918563 6.513548 36 H 6.019899 5.791772 4.337559 6.413333 6.495713 37 H 6.910561 4.657018 5.955678 5.393453 7.551915 38 H 3.704682 5.656247 5.087383 5.588683 3.184519 39 H 4.595932 7.261578 3.369160 7.389753 4.182959 40 H 4.722145 8.516179 2.161388 9.973686 6.026413 41 H 5.584138 9.420612 2.144251 9.811964 5.309042 42 H 1.080325 6.935557 4.875533 8.213535 3.150641 43 H 7.626834 1.079885 9.814518 2.942677 8.520642 44 H 3.135540 8.553151 5.900939 8.605740 1.080410 45 H 9.184286 2.744570 11.344295 2.162199 9.659379 46 H 7.221978 4.025507 8.807301 2.146580 6.913771 47 H 10.899173 5.074820 13.184700 3.404353 11.000446 48 H 9.326906 5.884771 11.093180 3.404988 8.707369 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073744 7.527797 8.391042 33 H 5.757492 4.828221 6.832119 6.066809 6.965425 34 H 7.023428 6.362507 8.230688 7.672591 8.517335 35 H 6.212369 4.762269 7.163732 5.942836 7.048794 36 H 7.669814 6.423045 8.738876 7.661724 8.736521 37 H 6.492504 5.654664 7.606950 6.901293 7.786410 38 H 6.948166 5.177790 7.789829 6.254130 7.489411 39 H 8.782791 6.971160 9.663792 8.044027 9.336558 40 H 11.150999 10.207370 12.381704 11.535190 12.558734 41 H 11.193707 9.449233 12.122568 10.524492 11.819398 42 H 9.270883 8.448412 10.383509 9.653797 10.558126 43 H 2.929469 4.299334 4.257898 5.300035 5.282888 44 H 9.812740 8.162250 10.524442 8.998375 10.153223 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279806 3.311405 0.000000 34 H 9.881636 2.593496 1.778245 0.000000 35 H 8.298141 3.058454 4.283797 4.731118 0.000000 36 H 10.024221 2.492585 4.743926 4.530575 1.775881 37 H 9.105308 2.474359 4.898117 4.856639 1.774419 38 H 8.656418 4.034875 2.572678 3.479114 3.481534 39 H 10.486964 4.306996 4.508513 4.617252 3.520163 40 H 13.918161 4.511761 6.141406 4.678061 6.461829 41 H 12.964752 5.797302 6.571438 6.157509 5.546189 42 H 11.838353 4.756446 3.632055 2.540605 6.742311 43 H 6.622803 5.156435 4.671923 5.293437 5.938703 44 H 11.138619 6.907504 4.774803 5.187903 7.120410 45 H 4.583631 6.828213 6.012152 7.076313 6.644632 46 H 4.597356 5.589825 4.283229 5.827539 3.960709 47 H 2.675805 8.947586 7.746682 9.088704 8.163805 48 H 2.675812 8.059967 6.517567 8.175654 6.188149 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815710 0.000000 39 H 3.152545 4.691469 2.393582 0.000000 40 H 4.970552 6.179394 6.022938 4.948347 0.000000 41 H 4.520238 6.286869 4.733699 2.493946 4.298062 42 H 6.245967 7.042931 4.522058 5.254043 4.318844 43 H 6.830352 5.623629 6.644735 8.319408 9.355927 44 H 7.183435 8.308053 3.708365 4.557554 6.825339 45 H 7.949716 6.655159 7.500109 9.294510 11.201765 46 H 5.631572 5.100236 4.219224 5.944302 9.440555 47 H 9.706800 8.492901 8.836092 10.724630 13.291464 48 H 7.932147 7.349013 6.309529 8.009290 11.863955 41 42 43 44 45 41 H 0.000000 42 H 6.041878 0.000000 43 H 10.463816 7.606611 0.000000 44 H 5.539630 4.166563 9.360723 0.000000 45 H 11.637221 9.364680 2.295272 10.334935 0.000000 46 H 8.426102 7.827873 4.765967 7.323228 4.294920 47 H 13.175586 11.237055 4.714672 11.497249 2.454835 48 H 10.460058 10.014736 6.315966 8.904588 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9294817186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8873648344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3593 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3511. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2285 2029. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000606 -0.000003552 -0.000002286 2 9 0.000000406 -0.000002268 -0.000000351 3 9 -0.000000281 0.000002012 0.000000489 4 8 -0.000000253 0.000001659 0.000000682 5 7 0.000000303 -0.000000859 0.000003218 6 7 0.000000083 -0.000000285 -0.000001636 7 7 -0.000000033 0.000000605 0.000004072 8 7 0.000000247 -0.000000808 0.000005713 9 7 -0.000000401 0.000001940 -0.000000501 10 6 -0.000000032 0.000000191 0.000000075 11 6 -0.000000027 -0.000000319 -0.000001785 12 6 0.000000268 -0.000001402 0.000001507 13 6 -0.000000048 0.000000719 0.000000301 14 6 -0.000000242 0.000001154 -0.000003048 15 6 0.000000159 -0.000001326 -0.000001847 16 6 0.000000022 -0.000000541 0.000000012 17 6 -0.000000435 0.000002365 0.000000510 18 6 0.000000292 -0.000001594 -0.000001792 19 6 0.000000045 -0.000000155 0.000000045 20 6 -0.000000485 0.000002869 0.000000691 21 6 0.000000204 -0.000001558 0.000004195 22 6 0.000000470 -0.000003197 -0.000002204 23 6 -0.000000325 0.000001579 0.000000312 24 6 0.000000087 -0.000000780 -0.000001539 25 6 0.000000078 0.000000548 0.000005566 26 6 0.000000209 -0.000001805 -0.000002043 27 6 -0.000000155 0.000000872 -0.000000748 28 6 0.000000154 -0.000001105 -0.000001718 29 6 -0.000000396 0.000001644 -0.000000623 30 6 -0.000000218 0.000000599 -0.000000944 31 6 -0.000000045 0.000001369 -0.000000927 32 1 0.000000179 -0.000001402 -0.000002141 33 1 0.000000321 -0.000001503 0.000001592 34 1 0.000000472 -0.000002567 0.000001114 35 1 -0.000000430 0.000002165 -0.000002727 36 1 -0.000000355 0.000001731 -0.000003041 37 1 -0.000000207 0.000000702 -0.000004430 38 1 -0.000000322 0.000001786 0.000001917 39 1 -0.000000582 0.000003373 0.000000783 40 1 0.000000188 -0.000001141 -0.000000190 41 1 -0.000000687 0.000004195 0.000000951 42 1 0.000000618 -0.000002853 0.000003744 43 1 0.000000692 -0.000004350 -0.000002306 44 1 -0.000000147 0.000001627 0.000006575 45 1 0.000000498 -0.000003088 -0.000002633 46 1 -0.000000294 0.000001658 -0.000000464 47 1 0.000000294 -0.000001847 -0.000002147 48 1 -0.000000496 0.000002941 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006575 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000045 Search for a local minimum. Step number 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 138 139 232 DE= -1.73D-11 DEPred=-4.13D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00381 0.00499 0.00603 0.00706 Eigenvalues --- 0.01079 0.01128 0.01199 0.01574 0.01770 Eigenvalues --- 0.01848 0.01942 0.02015 0.02107 0.02122 Eigenvalues --- 0.02152 0.02167 0.02202 0.02206 0.02214 Eigenvalues --- 0.02237 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02374 0.02444 0.02494 Eigenvalues --- 0.02580 0.02798 0.03976 0.04116 0.04857 Eigenvalues --- 0.04980 0.05327 0.05558 0.05613 0.05671 Eigenvalues --- 0.05848 0.06418 0.06910 0.07138 0.07225 Eigenvalues --- 0.08313 0.08453 0.08628 0.09368 0.12427 Eigenvalues --- 0.14551 0.15380 0.15761 0.15885 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16024 Eigenvalues --- 0.16051 0.16100 0.16238 0.16622 0.17350 Eigenvalues --- 0.19067 0.19597 0.21920 0.22101 0.22582 Eigenvalues --- 0.22924 0.23213 0.23512 0.23994 0.24447 Eigenvalues --- 0.24682 0.24874 0.25037 0.25125 0.25318 Eigenvalues --- 0.25882 0.26433 0.26705 0.27597 0.28885 Eigenvalues --- 0.29361 0.29858 0.30538 0.31898 0.32488 Eigenvalues --- 0.32858 0.33867 0.34511 0.34560 0.34622 Eigenvalues --- 0.34680 0.34990 0.35082 0.35333 0.35480 Eigenvalues --- 0.35508 0.35557 0.35632 0.35656 0.35725 Eigenvalues --- 0.35807 0.36065 0.36108 0.36453 0.37884 Eigenvalues --- 0.39990 0.40912 0.42220 0.42628 0.43210 Eigenvalues --- 0.43946 0.44125 0.45970 0.46726 0.46778 Eigenvalues --- 0.46949 0.47500 0.47655 0.47804 0.48390 Eigenvalues --- 0.49118 0.50378 0.51130 0.52444 0.52717 Eigenvalues --- 0.53947 0.54997 0.56322 0.61157 0.63232 Eigenvalues --- 0.66410 0.77027 1.31106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.57895335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05811974D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -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 0.000104 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.184791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701382 2.596182 2 9 0 -3.549681 -0.999768 1.766547 3 9 0 -6.991874 -0.956835 -1.398938 4 8 0 -0.814833 0.236449 -1.265670 5 7 0 -2.119148 2.019123 0.700659 6 7 0 1.555762 -1.052704 0.249863 7 7 0 -1.848894 2.725751 -0.421617 8 7 0 -3.658721 3.572149 0.623481 9 7 0 8.633121 0.990406 -1.670443 10 6 0 -1.514144 -0.222385 -0.134599 11 6 0 -0.878724 -1.580876 0.288812 12 6 0 -1.367152 0.817508 1.004001 13 6 0 -2.998762 -0.433025 -0.467689 14 6 0 -0.818962 -2.561882 -0.886564 15 6 0 0.489492 -1.408432 0.897810 16 6 0 -3.943043 -0.806059 0.487357 17 6 0 -3.470919 -0.247516 -1.767017 18 6 0 2.659015 -0.984295 1.074835 19 6 0 -5.286141 -0.988362 0.208191 20 6 0 -4.810082 -0.419810 -2.100262 21 6 0 -3.203742 2.529761 1.300500 22 6 0 2.417578 -1.300431 2.383227 23 6 0 -5.695407 -0.787329 -1.100623 24 6 0 3.954061 -0.573988 0.498440 25 6 0 -2.799228 3.644578 -0.422001 26 6 0 5.152252 -0.726593 1.207339 27 6 0 3.990483 -0.016987 -0.785774 28 6 0 6.357677 -0.323871 0.655583 29 6 0 5.190511 0.387236 -1.349099 30 6 0 6.379727 0.236167 -0.627229 31 6 0 7.625922 0.653009 -1.204292 32 1 0 -1.530220 -1.997652 1.061669 33 1 0 -0.312996 1.081584 1.107478 34 1 0 -1.735163 0.429379 1.952597 35 1 0 -0.160330 -2.178902 -1.666827 36 1 0 -1.815115 -2.714663 -1.308503 37 1 0 -0.436417 -3.527101 -0.546694 38 1 0 -1.012702 1.183257 -1.366131 39 1 0 -2.758113 0.033277 -2.532459 40 1 0 -5.983044 -1.274796 0.985339 41 1 0 -5.163990 -0.273369 -3.113396 42 1 0 -3.613090 2.120650 2.212730 43 1 0 3.102494 -1.307265 3.218089 44 1 0 -2.866855 4.390544 -1.200621 45 1 0 5.152771 -1.174250 2.194873 46 1 0 3.064194 0.097165 -1.336088 47 1 0 7.280687 -0.446817 1.210481 48 1 0 5.210163 0.820164 -2.342773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755351 4.676626 0.000000 4 O 4.599913 4.266376 6.292657 0.000000 5 N 5.073753 3.506600 6.083428 2.957298 0.000000 6 N 2.560114 5.326225 8.705735 3.094911 4.810852 7 N 5.960666 4.643299 6.400534 2.824594 1.353463 8 N 7.159250 4.713906 5.975934 4.773204 2.188179 9 N 9.348038 12.813834 15.748204 9.486628 11.058556 10 C 3.851077 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107313 6.372482 2.392314 3.829916 12 C 3.663079 2.940646 6.368666 2.407091 1.449619 13 C 5.014801 2.369919 4.133587 2.419611 2.855134 14 C 3.920860 4.115340 6.398714 2.823897 5.019499 15 C 1.745048 4.151702 7.838994 3.014555 4.311844 16 C 5.234239 1.352251 3.588344 3.734384 3.369532 17 C 6.251305 3.613608 3.610504 2.745973 3.613082 18 C 2.534346 6.247128 9.962930 4.363003 5.656091 19 C 6.542565 2.333216 2.343797 4.864671 4.395149 20 C 7.400015 4.108183 2.353820 4.133913 4.586357 21 C 5.942879 3.576933 5.813198 4.189438 1.340487 22 C 1.715562 6.006569 10.146951 5.111255 5.867909 23 C 7.497678 3.587469 1.341101 4.989526 4.889828 24 C 3.981616 7.622041 11.115759 5.148906 6.606738 25 C 7.097849 5.188726 6.301246 4.032982 2.089253 26 C 4.705643 8.724160 12.422781 6.530645 7.789027 27 C 4.968935 8.020865 11.039541 4.835865 6.609298 28 C 6.079628 9.992338 13.521547 7.446480 8.794783 29 C 6.287197 9.382003 12.256408 6.007816 7.765029 30 C 6.759445 10.288384 13.446878 7.222832 8.784822 31 C 8.190483 11.681251 14.707462 8.451250 10.023047 32 H 2.775280 2.360264 6.080095 3.304465 4.075739 33 H 3.334560 3.904168 7.419211 2.568643 2.075251 34 H 3.346050 2.317229 6.386501 3.352830 2.059631 35 H 4.387953 4.966499 6.945157 2.534408 5.202439 36 H 4.787577 3.924985 5.467812 3.116322 5.151495 37 H 3.827525 4.629353 7.092715 3.850251 5.928581 38 H 5.212947 4.584269 6.350714 0.972466 2.488878 39 H 6.458444 4.491682 4.493320 2.328599 3.847715 40 H 6.948978 2.570444 2.608374 5.836207 5.085335 41 H 8.352833 5.191097 2.597624 4.752807 5.391994 42 H 5.822944 3.152793 5.825054 4.845588 2.128034 43 H 2.452448 6.815641 11.105675 6.150821 6.683402 44 H 8.043905 6.190783 6.756447 4.633739 3.130106 45 H 4.439307 8.714733 12.667089 7.041145 8.081529 46 H 4.898183 7.387350 10.111349 3.882165 5.891460 47 H 6.780268 10.858722 14.518099 8.493269 9.731274 48 H 7.108244 9.845482 12.366821 6.148288 8.026131 6 7 8 9 10 6 N 0.000000 7 N 5.130233 0.000000 8 N 6.979948 2.254793 0.000000 9 N 7.612548 10.697833 12.767805 0.000000 10 C 3.203367 2.980930 4.424068 10.334247 0.000000 11 C 2.491427 4.471350 5.864643 10.046162 1.558375 12 C 3.551034 2.430197 3.603350 10.353164 1.548997 13 C 4.652158 3.361872 4.203286 11.780215 1.536037 14 C 3.034535 5.407032 6.926095 10.127936 2.553816 15 C 1.297424 4.929544 6.487611 8.869557 2.546985 16 C 5.509455 4.205398 4.389541 12.885778 2.574307 17 C 5.475734 3.644363 4.509943 12.167562 2.548409 18 C 1.379284 6.027027 7.802479 6.864833 4.411178 19 C 6.842333 5.099604 4.859961 14.184169 3.864219 20 C 6.815248 4.634763 4.967911 13.523800 3.842657 21 C 6.049031 2.199935 1.323606 12.300709 3.533915 22 C 2.314160 6.502313 7.984995 7.766153 4.791667 23 C 7.380629 5.253422 5.111328 14.449628 4.328432 24 C 2.458210 6.738626 8.669517 5.389341 5.515943 25 C 6.440636 1.321884 1.355363 11.802620 4.085027 26 C 3.736020 7.974223 9.821064 4.831787 6.818787 27 C 2.841324 6.461699 8.566108 4.832346 5.546813 28 C 4.873827 8.820905 10.747475 3.509326 7.912032 29 C 4.223921 7.475433 9.609560 3.509792 6.840983 30 C 5.069627 8.599449 10.651924 2.595179 7.922509 31 C 6.470769 9.730415 11.798529 1.159993 9.243990 32 H 3.327948 4.961071 5.978729 10.940129 2.140769 33 H 2.963604 2.720368 4.198933 9.367933 2.164682 34 H 3.990747 3.305019 3.917094 10.997385 2.197734 35 H 2.808379 5.334549 7.110473 9.347154 2.829928 36 H 4.068590 5.512333 6.830479 11.091626 2.771297 37 H 3.275045 6.411622 7.883647 10.194469 3.500353 38 H 3.769346 1.992639 4.082495 9.652549 1.934927 39 H 5.246922 3.540021 4.826454 11.463830 2.713403 40 H 7.577852 5.922423 5.387605 15.027195 4.725770 41 H 7.554730 5.218261 5.569388 13.929807 4.711391 42 H 6.374955 3.227742 2.152822 12.896750 3.924964 43 H 3.356717 7.350437 8.732393 7.730774 5.807825 44 H 7.161871 2.101101 2.150388 12.001297 4.923956 45 H 4.091004 8.430857 10.131138 5.633759 7.126026 46 H 2.472409 5.646606 7.817481 5.650010 4.744140 47 H 5.836493 9.801949 11.669075 3.492049 8.899925 48 H 4.856340 7.559920 9.748291 3.492514 7.153966 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075551 0.000000 15 C 1.507525 2.900553 3.870907 2.495294 0.000000 16 C 3.166987 3.088382 1.393891 3.838027 4.492069 17 C 3.567038 3.638496 1.394848 3.628273 4.912625 18 C 3.672783 4.411522 5.890137 4.293273 2.217670 19 C 4.447797 4.387819 2.448942 4.861085 5.831807 20 C 4.744609 4.798038 2.438513 4.689411 6.168573 21 C 4.829757 2.528396 3.456387 6.032848 5.414009 22 C 3.915461 4.551056 6.181978 4.770533 2.436318 23 C 5.075498 5.073335 2.792495 5.193705 6.529355 24 C 4.941009 5.523328 7.021041 5.352729 3.585948 25 C 5.612393 3.475148 4.082738 6.531265 6.171749 26 C 6.160046 6.702852 8.326520 6.588484 4.722504 27 C 5.225865 5.709985 7.008838 5.442188 4.126440 28 C 7.353916 7.816465 9.424257 7.674051 5.972482 29 C 6.587248 6.980341 8.277313 6.710068 5.511135 30 C 7.538295 7.938073 9.403687 7.727707 6.302802 31 C 8.919002 9.261695 10.705417 9.041711 7.719909 32 H 1.093370 2.820468 2.635073 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184143 2.624524 34 H 2.746415 1.088995 2.863252 4.224678 3.072330 35 H 2.167545 4.191445 3.541570 1.090542 2.755586 36 H 2.171109 4.245536 2.704415 1.092564 3.447502 37 H 2.163677 4.706012 4.018104 1.092474 2.726290 38 H 3.224472 2.424238 2.713669 3.780686 3.754846 39 H 3.754619 3.880250 2.130405 3.633749 4.938847 40 H 5.160708 5.067991 3.424296 5.641662 6.474507 41 H 5.625664 5.706045 3.422494 5.392156 7.024244 42 H 4.987936 2.864165 3.752773 6.272071 5.569076 43 H 4.950316 5.421677 7.181545 5.813782 3.495956 44 H 6.467529 4.458257 4.880718 7.254566 7.021154 45 H 6.338560 6.920598 8.607331 6.861660 4.845966 46 H 4.582873 5.062780 6.147736 4.727738 3.726421 47 H 8.289244 8.742212 10.415543 8.629914 6.866061 48 H 7.054415 7.379835 8.513100 7.064639 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630540 6.796695 0.000000 19 C 1.383865 2.783043 7.992283 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512188 4.146603 6.838964 4.231633 4.779694 22 C 6.655541 7.280629 1.367524 8.010959 8.550803 23 C 2.364912 2.384077 8.635263 1.385968 1.384972 24 C 7.900520 7.769762 1.475712 9.254041 9.142604 25 C 4.684380 4.172366 7.311594 5.295849 4.835219 26 C 9.124093 9.134298 2.510020 10.489370 10.501544 27 C 8.073681 7.529177 2.484021 9.380154 8.907305 28 C 10.313372 10.123050 3.780481 11.671342 11.503162 29 C 9.392461 8.694708 3.763646 10.680715 10.061184 30 C 10.434947 9.928157 4.269690 11.759672 11.305395 31 C 11.782677 11.147533 5.704853 13.092386 12.514307 32 H 2.751625 3.851072 4.310076 3.981713 4.821295 33 H 4.138235 4.472327 3.619637 5.461279 5.724296 34 H 2.923691 4.160117 4.698695 4.202665 5.157704 35 H 4.564441 3.834096 4.110048 5.586325 4.990237 36 H 3.375790 3.006450 5.356520 4.162751 3.855264 37 H 4.557385 4.631746 4.321680 5.525837 5.585497 38 H 3.997460 2.872395 4.913055 5.045463 4.186748 39 H 3.350795 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647403 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413416 4.633229 7.090471 4.059955 5.146710 43 H 7.572826 8.317699 2.212357 8.917981 9.575035 44 H 5.568854 4.711401 8.037527 6.063854 5.265452 45 H 9.262019 9.535379 2.740326 10.627904 10.875468 46 H 7.296721 6.558370 2.673252 8.561032 7.928143 47 H 11.252737 11.158058 4.654797 12.618361 12.535886 48 H 9.717788 8.765422 4.630817 10.952195 10.099587 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793420 8.844264 0.000000 24 C 7.842876 2.537896 9.783391 0.000000 25 C 2.091282 7.716054 5.337620 8.015636 0.000000 26 C 8.968565 3.031574 11.090630 1.400531 9.218889 27 C 7.911722 3.763485 9.721575 1.400280 7.722666 28 C 9.998993 4.411666 12.189171 2.421699 10.037863 29 C 9.059485 4.946477 10.951920 2.422017 8.677887 30 C 10.040896 5.207936 12.127675 2.794162 9.793498 31 C 11.272879 6.619143 13.399370 4.229348 10.874061 32 H 4.832720 4.221107 4.846563 5.693977 5.970463 33 H 3.238964 3.841558 6.110556 4.617318 3.884533 34 H 2.644534 4.519175 5.146462 5.957229 4.136237 35 H 6.343413 4.880600 5.735341 4.918570 6.513547 36 H 6.019897 5.791771 4.337568 6.413339 6.495715 37 H 6.910557 4.657015 5.955683 5.393466 7.551914 38 H 3.704679 5.656254 5.087379 5.588674 3.184518 39 H 4.595932 7.261579 3.369160 7.389750 4.182968 40 H 4.722129 8.516173 2.161388 9.973677 6.026403 41 H 5.584137 9.420610 2.144251 9.811961 5.309050 42 H 1.080325 6.935547 4.875520 8.213503 3.150641 43 H 7.626830 1.079885 9.814513 2.942677 8.520642 44 H 3.135540 8.553151 5.900939 8.605712 1.080410 45 H 9.184275 2.744572 11.344292 2.162199 9.659370 46 H 7.221921 4.025505 8.807292 2.146579 6.913712 47 H 10.899146 5.074822 13.184695 3.404353 11.000418 48 H 9.326840 5.884770 11.093170 3.404988 8.707297 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149329 8.073746 7.527797 8.391042 33 H 5.757466 4.828167 6.832086 6.066753 6.965378 34 H 7.023401 6.362463 8.230655 7.672544 8.517293 35 H 6.212371 4.762287 7.163738 5.942854 7.048806 36 H 7.669817 6.423058 8.738882 7.661738 8.736531 37 H 6.492511 5.654689 7.606962 6.901320 7.786430 38 H 6.948161 5.177767 7.789818 6.254103 7.489391 39 H 8.782789 6.971154 9.663789 8.044020 9.336552 40 H 11.150992 10.207358 12.381696 11.535176 12.558722 41 H 11.193704 9.449229 12.122565 10.524488 11.819394 42 H 9.270858 8.448363 10.383476 9.653742 10.558079 43 H 2.929471 4.299333 4.257900 5.300034 5.282888 44 H 9.812719 8.162201 10.524410 8.998315 10.153173 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279757 3.311409 0.000000 34 H 9.881592 2.593499 1.778245 0.000000 35 H 8.298154 3.058454 4.283789 4.731116 0.000000 36 H 10.024233 2.492586 4.743925 4.530581 1.775881 37 H 9.105331 2.474359 4.898112 4.856638 1.774419 38 H 8.656395 4.034875 2.572678 3.479114 3.481533 39 H 10.486958 4.306989 4.508513 4.617256 3.520161 40 H 13.918148 4.511761 6.141407 4.678065 6.461841 41 H 12.964748 5.797293 6.571440 6.157516 5.546191 42 H 11.838301 4.756438 3.632059 2.540605 6.742304 43 H 6.622803 5.156435 4.671922 5.293423 5.938701 44 H 11.138561 6.907503 4.774802 5.187903 7.120411 45 H 4.583631 6.828214 6.012140 7.076295 6.644629 46 H 4.597357 5.589824 4.283166 5.827490 3.960735 47 H 2.675805 8.947587 7.746654 9.088675 8.163807 48 H 2.675812 8.059967 6.517504 8.175602 6.188173 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980072 4.815709 0.000000 39 H 3.152537 4.691464 2.393582 0.000000 40 H 4.970569 6.179407 6.022933 4.948347 0.000000 41 H 4.520235 6.286866 4.733696 2.493945 4.298062 42 H 6.245962 7.042923 4.522053 5.254040 4.318822 43 H 6.830350 5.623625 6.644743 8.319410 9.355919 44 H 7.183437 8.308054 3.708364 4.557564 6.825330 45 H 7.949714 6.655157 7.500110 9.294508 11.201761 46 H 5.631589 5.100267 4.219193 5.944296 9.440541 47 H 9.706803 8.492910 8.836084 10.724627 13.291456 48 H 7.932165 7.349045 6.309494 8.009282 11.863939 41 42 43 44 45 41 H 0.000000 42 H 6.041874 0.000000 43 H 10.463814 7.606603 0.000000 44 H 5.539641 4.166564 9.360724 0.000000 45 H 11.637219 9.364667 2.295277 10.334927 0.000000 46 H 8.426098 7.827817 4.765964 7.323169 4.294920 47 H 13.175583 11.237027 4.714675 11.497222 2.454835 48 H 10.460054 10.014672 6.315964 8.904513 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627184 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9307015172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8885845896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2771 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000414 -0.000003310 -0.000002376 2 9 0.000000352 -0.000002278 -0.000000411 3 9 -0.000000441 0.000001970 0.000000406 4 8 -0.000000261 0.000001646 0.000000537 5 7 -0.000000065 -0.000000893 0.000003215 6 7 -0.000000077 -0.000000566 -0.000001501 7 7 0.000000085 0.000000524 0.000004111 8 7 0.000000315 -0.000000776 0.000005647 9 7 -0.000000317 0.000001853 -0.000000659 10 6 -0.000000034 0.000000114 0.000000383 11 6 0.000000132 -0.000000484 -0.000001730 12 6 0.000000288 -0.000001202 0.000001435 13 6 -0.000000207 0.000000635 0.000000045 14 6 -0.000000314 0.000001146 -0.000003145 15 6 0.000000256 -0.000001104 -0.000001840 16 6 0.000000258 -0.000000590 0.000000010 17 6 -0.000000418 0.000002500 0.000000648 18 6 0.000000137 -0.000001440 -0.000001822 19 6 -0.000000089 -0.000000208 -0.000000083 20 6 -0.000000488 0.000002871 0.000000677 21 6 0.000000637 -0.000001766 0.000004243 22 6 0.000000622 -0.000003305 -0.000002052 23 6 -0.000000089 0.000001587 0.000000510 24 6 0.000000157 -0.000000842 -0.000001533 25 6 -0.000000034 0.000000603 0.000005643 26 6 0.000000404 -0.000001643 -0.000002013 27 6 -0.000000182 0.000000954 -0.000001017 28 6 0.000000059 -0.000001008 -0.000001910 29 6 -0.000000047 0.000001464 -0.000000375 30 6 0.000000021 0.000000657 -0.000001239 31 6 -0.000000597 0.000001306 -0.000000479 32 1 0.000000242 -0.000001391 -0.000002188 33 1 0.000000256 -0.000001431 0.000001669 34 1 0.000000411 -0.000002566 0.000001048 35 1 -0.000000447 0.000002171 -0.000002690 36 1 -0.000000392 0.000001752 -0.000003050 37 1 -0.000000225 0.000000703 -0.000004449 38 1 -0.000000194 0.000001877 0.000001908 39 1 -0.000000574 0.000003392 0.000000826 40 1 0.000000233 -0.000001222 -0.000000173 41 1 -0.000000748 0.000004246 0.000000945 42 1 0.000000481 -0.000002802 0.000003746 43 1 0.000000763 -0.000004377 -0.000002325 44 1 -0.000000156 0.000001630 0.000006545 45 1 0.000000454 -0.000003051 -0.000002550 46 1 -0.000000296 0.000001612 -0.000000452 47 1 0.000000249 -0.000001821 -0.000002122 48 1 -0.000000533 0.000002859 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000097 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 138 139 233 DE= -1.77D-11 DEPred=-1.18D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00307 0.00408 0.00496 0.00619 0.00712 Eigenvalues --- 0.01070 0.01183 0.01201 0.01582 0.01787 Eigenvalues --- 0.01844 0.01931 0.02014 0.02106 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02206 0.02214 Eigenvalues --- 0.02239 0.02254 0.02261 0.02274 0.02285 Eigenvalues --- 0.02305 0.02332 0.02374 0.02456 0.02497 Eigenvalues --- 0.02572 0.02795 0.03984 0.04117 0.04901 Eigenvalues --- 0.04998 0.05333 0.05559 0.05613 0.05678 Eigenvalues --- 0.05851 0.06460 0.06935 0.07135 0.07208 Eigenvalues --- 0.08370 0.08495 0.08731 0.09369 0.12461 Eigenvalues --- 0.14561 0.15390 0.15764 0.15894 0.15963 Eigenvalues --- 0.15996 0.16000 0.16011 0.16014 0.16025 Eigenvalues --- 0.16052 0.16101 0.16240 0.16616 0.17350 Eigenvalues --- 0.19060 0.19626 0.21925 0.22106 0.22582 Eigenvalues --- 0.22924 0.23210 0.23518 0.24000 0.24422 Eigenvalues --- 0.24694 0.24874 0.25041 0.25111 0.25324 Eigenvalues --- 0.25881 0.26429 0.26706 0.27590 0.28940 Eigenvalues --- 0.29357 0.29943 0.30538 0.31900 0.32474 Eigenvalues --- 0.32850 0.33863 0.34511 0.34565 0.34624 Eigenvalues --- 0.34679 0.35000 0.35095 0.35333 0.35484 Eigenvalues --- 0.35520 0.35563 0.35631 0.35657 0.35726 Eigenvalues --- 0.35812 0.36065 0.36107 0.36459 0.37858 Eigenvalues --- 0.40010 0.40929 0.42236 0.42629 0.43210 Eigenvalues --- 0.43933 0.44133 0.45971 0.46714 0.46762 Eigenvalues --- 0.46973 0.47461 0.47656 0.47801 0.48347 Eigenvalues --- 0.49175 0.50380 0.50992 0.52470 0.52651 Eigenvalues --- 0.53851 0.54989 0.56325 0.61205 0.63200 Eigenvalues --- 0.66383 0.77239 1.31244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.54762859D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06575514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 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D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000049 0.000004 NO Predicted change in Energy=-5.918868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701308 2.596195 2 9 0 -3.549691 -0.999822 1.766525 3 9 0 -6.991857 -0.956883 -1.398989 4 8 0 -0.814833 0.236493 -1.265643 5 7 0 -2.119201 2.019128 0.700687 6 7 0 1.555774 -1.052682 0.249865 7 7 0 -1.848947 2.725766 -0.421583 8 7 0 -3.658775 3.572152 0.623522 9 7 0 8.633158 0.990289 -1.670490 10 6 0 -1.514150 -0.222363 -0.134585 11 6 0 -0.878714 -1.580848 0.288819 12 6 0 -1.367192 0.817520 1.004028 13 6 0 -2.998762 -0.433024 -0.467694 14 6 0 -0.818944 -2.561847 -0.886564 15 6 0 0.489501 -1.408391 0.897817 16 6 0 -3.943044 -0.806094 0.487336 17 6 0 -3.470911 -0.247494 -1.767022 18 6 0 2.659026 -0.984264 1.074837 19 6 0 -5.286138 -0.988414 0.208155 20 6 0 -4.810068 -0.419804 -2.100282 21 6 0 -3.203795 2.529760 1.300533 22 6 0 2.417586 -1.300373 2.383235 23 6 0 -5.695395 -0.787360 -1.100658 24 6 0 3.954077 -0.573985 0.498435 25 6 0 -2.799283 3.644591 -0.421960 26 6 0 5.152265 -0.726572 1.207344 27 6 0 3.990511 -0.017029 -0.785800 28 6 0 6.357695 -0.323880 0.655580 29 6 0 5.190545 0.387164 -1.349133 30 6 0 6.379756 0.236111 -0.627252 31 6 0 7.625956 0.652921 -1.204325 32 1 0 -1.530203 -1.997637 1.061674 33 1 0 -0.313043 1.081612 1.107530 34 1 0 -1.735216 0.429375 1.952613 35 1 0 -0.160315 -2.178855 -1.666824 36 1 0 -1.815096 -2.714633 -1.308502 37 1 0 -0.436390 -3.527065 -0.546701 38 1 0 -1.012710 1.183302 -1.366092 39 1 0 -2.758103 0.033326 -2.532452 40 1 0 -5.983041 -1.274878 0.985291 41 1 0 -5.163971 -0.273347 -3.113415 42 1 0 -3.613144 2.120641 2.212760 43 1 0 3.102502 -1.307199 3.218097 44 1 0 -2.866912 4.390562 -1.200574 45 1 0 5.152776 -1.174194 2.194895 46 1 0 3.064226 0.097109 -1.336123 47 1 0 7.280702 -0.446815 1.210486 48 1 0 5.210204 0.820055 -2.342822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599891 4.266377 6.292659 0.000000 5 N 5.073729 3.506619 6.083425 2.957299 0.000000 6 N 2.560114 5.326239 8.705739 3.094917 4.810894 7 N 5.960637 4.643313 6.400527 2.824590 1.353464 8 N 7.159226 4.713948 5.975963 4.773213 2.188178 9 N 9.348039 12.813877 15.748215 9.486656 11.058672 10 C 3.851062 2.891728 5.669525 1.406729 2.467397 11 C 2.834487 3.107302 6.372484 2.392313 3.829918 12 C 3.663057 2.940652 6.368661 2.407093 1.449619 13 C 5.014797 2.369920 4.133587 2.419612 2.855134 14 C 3.920875 4.115310 6.398699 2.823902 5.019498 15 C 1.745048 4.151705 7.838998 3.014546 4.311853 16 C 5.234239 1.352251 3.588345 3.734385 3.369540 17 C 6.251303 3.613608 3.610504 2.745975 3.613072 18 C 2.534346 6.247147 9.962937 4.363003 5.656130 19 C 6.542570 2.333216 2.343797 4.864673 4.395155 20 C 7.400018 4.108183 2.353820 4.133915 4.586347 21 C 5.942860 3.576974 5.813219 4.189448 1.340487 22 C 1.715562 6.006584 10.146961 5.111242 5.867921 23 C 7.497683 3.587468 1.341101 4.989527 4.889825 24 C 3.981617 7.622069 11.115768 5.148917 6.606804 25 C 7.097820 5.188753 6.301256 4.032985 2.089253 26 C 4.705642 8.724184 12.422790 6.530652 7.789081 27 C 4.968937 8.020903 11.039553 4.835892 6.609399 28 C 6.079628 9.992367 13.521557 7.446494 8.794856 29 C 6.287199 9.382046 12.256421 6.007848 7.765144 30 C 6.759446 10.288422 13.446890 7.222857 8.784922 31 C 8.190483 11.681292 14.707475 8.451277 10.023157 32 H 2.775281 2.360250 6.080106 3.304466 4.075737 33 H 3.334521 3.904169 7.419209 2.568651 2.075251 34 H 3.346042 2.317230 6.386488 3.352831 2.059631 35 H 4.387965 4.966475 6.945136 2.534413 5.202442 36 H 4.787588 3.924944 5.467790 3.116330 5.151486 37 H 3.827552 4.629321 7.092699 3.850255 5.928582 38 H 5.212916 4.584277 6.350722 0.972466 2.488876 39 H 6.458438 4.491683 4.493320 2.328601 3.847699 40 H 6.948984 2.570443 2.608376 5.836208 5.085345 41 H 8.352836 5.191097 2.597623 4.752810 5.391979 42 H 5.822933 3.152847 5.825083 4.845600 2.128035 43 H 2.452448 6.815659 11.105687 6.150807 6.683412 44 H 8.043875 6.190808 6.756456 4.633740 3.130106 45 H 4.439304 8.714748 12.667096 7.041144 8.081560 46 H 4.898187 7.387393 10.111362 3.882202 5.891575 47 H 6.780266 10.858748 14.518108 8.493280 9.731338 48 H 7.108247 9.845530 12.366836 6.148328 8.026264 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979987 2.254792 0.000000 9 N 7.612546 10.697953 12.767933 0.000000 10 C 3.203384 2.980926 4.424080 10.334283 0.000000 11 C 2.491427 4.471348 5.864655 10.046161 1.558375 12 C 3.551077 2.430197 3.603350 10.353256 1.548997 13 C 4.652168 3.361867 4.203308 11.780242 1.536038 14 C 3.034524 5.407029 6.926105 10.127904 2.553814 15 C 1.297424 4.929545 6.487622 8.869556 2.546986 16 C 5.509465 4.205402 4.389577 12.885809 2.574307 17 C 5.475740 3.644345 4.509954 12.167577 2.548411 18 C 1.379284 6.027058 7.802514 6.864833 4.411190 19 C 6.842341 5.099606 4.860000 14.184195 3.864220 20 C 6.815253 4.634746 4.967926 13.523809 3.842658 21 C 6.049073 2.199935 1.323606 12.300830 3.533928 22 C 2.314160 6.502316 7.985002 7.766154 4.791667 23 C 7.380634 5.253414 5.111356 14.449643 4.328432 24 C 2.458210 6.738686 8.669580 5.389340 5.515965 25 C 6.440671 1.321884 1.355362 11.802748 4.085032 26 C 3.736022 7.974272 9.821115 4.831787 6.818804 27 C 2.841324 6.461799 8.566211 4.832344 5.546849 28 C 4.873828 8.820976 10.747547 3.509327 7.912055 29 C 4.223921 7.475551 9.609681 3.509789 6.841022 30 C 5.069628 8.599550 10.652029 2.595178 7.922543 31 C 6.470769 9.730527 11.798647 1.159993 9.244025 32 H 3.327947 4.961067 5.978740 10.940125 2.140769 33 H 2.963659 2.720373 4.198925 9.368044 2.164684 34 H 3.990796 3.305019 3.917092 10.997485 2.197732 35 H 2.808368 5.334549 7.110484 9.347121 2.829927 36 H 4.068581 5.512323 6.830485 11.091596 2.771292 37 H 3.275028 6.411619 7.883657 10.194415 3.500351 38 H 3.769357 1.992633 4.082503 9.652600 1.934928 39 H 5.246926 3.539995 4.826455 11.463838 2.713404 40 H 7.577859 5.922430 5.387651 15.027223 4.725769 41 H 7.554733 5.218239 5.569396 13.929809 4.711393 42 H 6.375002 3.227743 2.152822 12.896869 3.924980 43 H 3.356717 7.350437 8.732397 7.730776 5.807824 44 H 7.161901 2.101101 2.150388 12.001429 4.923959 45 H 4.091005 8.430882 10.131161 5.633760 7.126034 46 H 2.472409 5.646724 7.817599 5.650007 4.744184 47 H 5.836494 9.802011 11.669138 3.492053 8.899945 48 H 4.856339 7.560061 9.748437 3.492509 7.154012 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075540 0.000000 15 C 1.507525 2.900564 3.870910 2.495295 0.000000 16 C 3.166982 3.088382 1.393891 3.838004 4.492073 17 C 3.567044 3.638490 1.394848 3.628273 4.912628 18 C 3.672784 4.411562 5.890148 4.293266 2.217670 19 C 4.447794 4.387818 2.448942 4.861062 5.831811 20 C 4.744615 4.798031 2.438513 4.689406 6.168576 21 C 4.829769 2.528397 3.456408 6.032857 5.414024 22 C 3.915461 4.551069 6.181983 4.770537 2.436318 23 C 5.075499 5.073331 2.792495 5.193690 6.529358 24 C 4.941010 5.523389 7.021058 5.352714 3.585949 25 C 5.612398 3.475148 4.082747 6.531268 6.171754 26 C 6.160047 6.702901 8.326534 6.588476 4.722505 27 C 5.225866 5.710073 7.008864 5.442159 4.126442 28 C 7.353917 7.816527 9.424275 7.674037 5.972482 29 C 6.587250 6.980437 8.277342 6.710036 5.511136 30 C 7.538296 7.938157 9.403713 7.727683 6.302803 31 C 8.919002 9.261783 10.705444 9.041683 7.719909 32 H 1.093369 2.820462 2.635080 2.149384 2.110276 33 H 2.842352 1.091645 3.462447 4.184153 2.624533 34 H 2.746417 1.088996 2.863244 4.224676 3.072352 35 H 2.167545 4.191452 3.541556 1.090541 2.755587 36 H 2.171109 4.245529 2.704397 1.092564 3.447503 37 H 2.163678 4.706014 4.018094 1.092474 2.726294 38 H 3.224471 2.424237 2.713675 3.780691 3.754836 39 H 3.754628 3.880242 2.130405 3.633759 4.938848 40 H 5.160702 5.067992 3.424296 5.641633 6.474510 41 H 5.625672 5.706037 3.422494 5.392158 7.024248 42 H 4.987954 2.864168 3.752799 6.272085 5.569097 43 H 4.950316 5.421688 7.181550 5.813787 3.495957 44 H 6.467532 4.458257 4.880725 7.254568 7.021155 45 H 6.338561 6.920627 8.607339 6.861661 4.845966 46 H 4.582875 5.062881 6.147766 4.727701 3.726422 47 H 8.289244 8.742268 10.415559 8.629904 6.866062 48 H 7.054417 7.379943 8.513134 7.064600 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630553 6.796700 0.000000 19 C 1.383865 2.783044 7.992296 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512222 4.146612 6.839004 4.231666 4.779706 22 C 6.655551 7.280631 1.367524 8.010971 8.550807 23 C 2.364912 2.384077 8.635271 1.385967 1.384972 24 C 7.900540 7.769771 1.475712 9.254058 9.142611 25 C 4.684400 4.172362 7.311624 5.295869 4.835217 26 C 9.124110 9.134306 2.510020 10.489385 10.501551 27 C 8.073710 7.529192 2.484022 9.380178 8.907316 28 C 10.313393 10.123060 3.780481 11.671360 11.503170 29 C 9.392494 8.694725 3.763646 10.680742 10.061197 30 C 10.434975 9.928172 4.269690 11.759696 11.305406 31 C 11.782708 11.147548 5.704852 13.092411 12.514318 32 H 2.751625 3.851087 4.310075 3.981717 4.821310 33 H 4.138235 4.472327 3.619683 5.461278 5.724294 34 H 2.923684 4.160106 4.698748 4.202655 5.157691 35 H 4.564419 3.834089 4.110042 5.586300 4.990225 36 H 3.375754 3.006449 5.356515 4.162716 3.855257 37 H 4.557361 4.631747 4.321669 5.525813 5.585493 38 H 3.997468 2.872399 4.913056 5.045472 4.186754 39 H 3.350796 1.082977 6.587360 3.865985 2.145381 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413459 4.633246 7.090516 4.059997 5.146729 43 H 7.572839 8.317701 2.212357 8.917996 9.575040 44 H 5.568871 4.711395 8.037552 6.063872 5.265448 45 H 9.262030 9.535383 2.740326 10.627914 10.875472 46 H 7.296753 6.558387 2.673253 8.561058 7.928155 47 H 11.252756 11.158068 4.654797 12.618378 12.535894 48 H 9.717825 8.765442 4.630818 10.952225 10.099601 21 22 23 24 25 21 C 0.000000 22 C 6.887822 0.000000 23 C 4.793442 8.844272 0.000000 24 C 7.842942 2.537896 9.783401 0.000000 25 C 2.091282 7.716055 5.337630 8.015696 0.000000 26 C 8.968618 3.031572 11.090640 1.400532 9.218938 27 C 7.911824 3.763488 9.721590 1.400280 7.722768 28 C 9.999066 4.411665 12.189183 2.421699 10.037933 29 C 9.059602 4.946479 10.951937 2.422017 8.678008 30 C 10.040998 5.207937 12.127691 2.794163 9.793602 31 C 11.272992 6.619143 13.399386 4.229347 10.874180 32 H 4.832731 4.221107 4.846573 5.693976 5.970466 33 H 3.238955 3.841564 6.110554 4.617392 3.884532 34 H 2.644532 4.519206 5.146449 5.957300 4.136236 35 H 6.343425 4.880603 5.735321 4.918555 6.513552 36 H 6.019901 5.791774 4.337545 6.413326 6.495714 37 H 6.910566 4.657022 5.955668 5.393440 7.551918 38 H 3.704686 5.656237 5.087387 5.588693 3.184521 39 H 4.595933 7.261576 3.369161 7.389754 4.182954 40 H 4.722167 8.516186 2.161388 9.973695 6.026429 41 H 5.584142 9.420613 2.144251 9.811965 5.309041 42 H 1.080325 6.935568 4.875550 8.213572 3.150642 43 H 7.626840 1.079885 9.814524 2.942677 8.520640 44 H 3.135540 8.553149 5.900947 8.605769 1.080410 45 H 9.184303 2.744568 11.344299 2.162199 9.659392 46 H 7.222037 4.025508 8.807308 2.146580 6.913830 47 H 10.899210 5.074820 13.184705 3.404353 11.000481 48 H 9.326978 5.884772 11.093189 3.404988 8.707445 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719986 3.720277 2.453950 2.454144 1.435185 32 H 6.803838 6.149329 8.073743 7.527797 8.391041 33 H 5.757524 4.828279 6.832160 6.066871 6.965479 34 H 7.023462 6.362556 8.230729 7.672644 8.517384 35 H 6.212365 4.762253 7.163725 5.942818 7.048781 36 H 7.669810 6.423033 8.738869 7.661710 8.736509 37 H 6.492495 5.654641 7.606935 6.901267 7.786388 38 H 6.948173 5.177813 7.789841 6.254158 7.489433 39 H 8.782792 6.971163 9.663794 8.044032 9.336561 40 H 11.151008 10.207383 12.381715 11.535204 12.558748 41 H 11.193708 9.449234 12.122569 10.524494 11.819399 42 H 9.270915 8.448465 10.383551 9.653857 10.558181 43 H 2.929468 4.299336 4.257898 5.300036 5.282889 44 H 9.812764 8.162300 10.524479 8.998438 10.153278 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147715 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279864 3.311398 0.000000 34 H 9.881688 2.593490 1.778245 0.000000 35 H 8.298125 3.058453 4.283808 4.731121 0.000000 36 H 10.024207 2.492585 4.743927 4.530567 1.775881 37 H 9.105283 2.474358 4.898122 4.856638 1.774419 38 H 8.656443 4.034875 2.572680 3.479113 3.481539 39 H 10.486968 4.307005 4.508513 4.617246 3.520164 40 H 13.918176 4.511760 6.141406 4.678056 6.461813 41 H 12.964753 5.797311 6.571438 6.157502 5.546184 42 H 11.838413 4.756454 3.632049 2.540605 6.742319 43 H 6.622803 5.156435 4.671923 5.293454 5.938705 44 H 11.138683 6.907506 4.774803 5.187902 7.120414 45 H 4.583630 6.828210 6.012171 7.076338 6.644634 46 H 4.597356 5.589827 4.283296 5.827591 3.960687 47 H 2.675805 8.947583 7.746718 9.088742 8.163799 48 H 2.675811 8.059968 6.517637 8.175711 6.188127 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815713 0.000000 39 H 3.152553 4.691475 2.393582 0.000000 40 H 4.970527 6.179375 6.022943 4.948347 0.000000 41 H 4.520238 6.286869 4.733702 2.493946 4.298062 42 H 6.245969 7.042938 4.522062 5.254048 4.318871 43 H 6.830354 5.623634 6.644724 8.319406 9.355937 44 H 7.183436 8.308056 3.708366 4.557548 6.825355 45 H 7.949715 6.655157 7.500108 9.294510 11.201772 46 H 5.631557 5.100209 4.219255 5.944307 9.440569 47 H 9.706794 8.492889 8.836103 10.724632 13.291474 48 H 7.932130 7.348982 6.309565 8.009296 11.863972 41 42 43 44 45 41 H 0.000000 42 H 6.041886 0.000000 43 H 10.463817 7.606621 0.000000 44 H 5.539628 4.166563 9.360718 0.000000 45 H 11.637222 9.364700 2.295268 10.334946 0.000000 46 H 8.426104 7.827931 4.765970 7.323285 4.294920 47 H 13.175587 11.237093 4.714671 11.497282 2.454834 48 H 10.460060 10.014805 6.315967 8.904665 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627178 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9279208939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8858040656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000003 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3340 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3060 377. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000777 -0.000003656 -0.000002251 2 9 0.000000389 -0.000002271 -0.000000317 3 9 -0.000000226 0.000002029 0.000000526 4 8 -0.000000224 0.000001747 0.000000945 5 7 0.000000616 -0.000000866 0.000003090 6 7 0.000000255 -0.000000404 -0.000001833 7 7 -0.000000188 0.000000401 0.000004489 8 7 -0.000000105 -0.000000614 0.000005723 9 7 -0.000000404 0.000001996 -0.000000375 10 6 -0.000000247 0.000000268 -0.000000098 11 6 -0.000000200 -0.000000142 -0.000001905 12 6 0.000000232 -0.000001411 0.000001522 13 6 -0.000000075 0.000000729 0.000000460 14 6 -0.000000170 0.000001154 -0.000002968 15 6 0.000000022 -0.000001276 -0.000001762 16 6 -0.000000064 -0.000000517 -0.000000284 17 6 -0.000000201 0.000002339 0.000000779 18 6 0.000000371 -0.000001629 -0.000001703 19 6 0.000000327 -0.000000167 0.000000246 20 6 -0.000000577 0.000002887 0.000000640 21 6 0.000000334 -0.000001662 0.000003977 22 6 0.000000355 -0.000003126 -0.000002299 23 6 -0.000000495 0.000001539 0.000000204 24 6 0.000000013 -0.000000749 -0.000001588 25 6 0.000000236 0.000000571 0.000005448 26 6 0.000000096 -0.000001892 -0.000002046 27 6 -0.000000137 0.000000811 -0.000000572 28 6 0.000000206 -0.000001101 -0.000001697 29 6 -0.000000552 0.000001687 -0.000000775 30 6 -0.000000239 0.000000592 -0.000000732 31 6 0.000000133 0.000001320 -0.000001246 32 1 0.000000147 -0.000001401 -0.000002106 33 1 0.000000332 -0.000001580 0.000001542 34 1 0.000000565 -0.000002519 0.000001116 35 1 -0.000000402 0.000002168 -0.000002787 36 1 -0.000000290 0.000001703 -0.000003033 37 1 -0.000000169 0.000000690 -0.000004442 38 1 -0.000000400 0.000001630 0.000001887 39 1 -0.000000646 0.000003412 0.000000725 40 1 0.000000137 -0.000001122 -0.000000232 41 1 -0.000000660 0.000004195 0.000000925 42 1 0.000000671 -0.000002868 0.000003750 43 1 0.000000627 -0.000004301 -0.000002303 44 1 -0.000000177 0.000001677 0.000006593 45 1 0.000000501 -0.000003051 -0.000002610 46 1 -0.000000307 0.000001658 -0.000000492 47 1 0.000000292 -0.000001819 -0.000002132 48 1 -0.000000482 0.000002941 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000085 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 138 139 234 DE= 3.77D-11 DEPred=-5.92D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00401 0.00494 0.00612 0.00710 Eigenvalues --- 0.01072 0.01172 0.01200 0.01581 0.01779 Eigenvalues --- 0.01846 0.01933 0.02015 0.02106 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02206 0.02214 Eigenvalues --- 0.02238 0.02253 0.02260 0.02273 0.02285 Eigenvalues --- 0.02306 0.02331 0.02374 0.02455 0.02497 Eigenvalues --- 0.02575 0.02799 0.03981 0.04111 0.04896 Eigenvalues --- 0.04991 0.05332 0.05559 0.05613 0.05676 Eigenvalues --- 0.05848 0.06447 0.06926 0.07134 0.07215 Eigenvalues --- 0.08358 0.08484 0.08699 0.09369 0.12449 Eigenvalues --- 0.14556 0.15389 0.15757 0.15890 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16024 Eigenvalues --- 0.16052 0.16100 0.16237 0.16624 0.17346 Eigenvalues --- 0.19062 0.19618 0.21925 0.22106 0.22584 Eigenvalues --- 0.22924 0.23206 0.23520 0.23996 0.24430 Eigenvalues --- 0.24692 0.24874 0.25040 0.25114 0.25319 Eigenvalues --- 0.25882 0.26428 0.26706 0.27596 0.28930 Eigenvalues --- 0.29366 0.29925 0.30530 0.31900 0.32476 Eigenvalues --- 0.32842 0.33857 0.34511 0.34563 0.34624 Eigenvalues --- 0.34679 0.34999 0.35090 0.35332 0.35482 Eigenvalues --- 0.35517 0.35560 0.35631 0.35656 0.35725 Eigenvalues --- 0.35811 0.36065 0.36106 0.36458 0.37853 Eigenvalues --- 0.40011 0.40926 0.42226 0.42629 0.43209 Eigenvalues --- 0.43922 0.44126 0.45971 0.46721 0.46785 Eigenvalues --- 0.46969 0.47468 0.47655 0.47804 0.48372 Eigenvalues --- 0.49164 0.50379 0.51061 0.52459 0.52671 Eigenvalues --- 0.53857 0.54989 0.56324 0.61189 0.63229 Eigenvalues --- 0.66415 0.76885 1.31158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.01639817D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06378004D-03 Quartic linear search produced a step of -0.75353. Iteration 1 RMS(Cart)= 0.00003808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 -0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85603 A18 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 -0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 0.00000 2.13257 A43 2.06017 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 -0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 -0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 -0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 -0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 -0.00000 0.00000 1.92096 A58 2.11086 -0.00000 -0.00000 0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 -0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 -0.00000 0.00000 2.10750 A73 2.07772 -0.00000 -0.00000 0.00000 -0.00000 2.07772 A74 2.09796 -0.00000 -0.00000 0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 0.00000 0.00000 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D118 -3.13985 -0.00000 -0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 -0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 0.00000 -0.00166 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 0.000038 0.000004 NO Predicted change in Energy=-8.855576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701369 2.596183 2 9 0 -3.549676 -0.999780 1.766543 3 9 0 -6.991872 -0.956846 -1.398939 4 8 0 -0.814834 0.236460 -1.265669 5 7 0 -2.119157 2.019125 0.700665 6 7 0 1.555765 -1.052695 0.249864 7 7 0 -1.848902 2.725760 -0.421607 8 7 0 -3.658743 3.572136 0.623483 9 7 0 8.633132 0.990370 -1.670454 10 6 0 -1.514144 -0.222378 -0.134599 11 6 0 -0.878721 -1.580869 0.288810 12 6 0 -1.367155 0.817512 1.004003 13 6 0 -2.998762 -0.433022 -0.467690 14 6 0 -0.818957 -2.561873 -0.886568 15 6 0 0.489494 -1.408423 0.897809 16 6 0 -3.943039 -0.806066 0.487354 17 6 0 -3.470921 -0.247506 -1.767016 18 6 0 2.659017 -0.984285 1.074837 19 6 0 -5.286138 -0.988374 0.208189 20 6 0 -4.810083 -0.419804 -2.100260 21 6 0 -3.203760 2.529750 1.300500 22 6 0 2.417578 -1.300418 2.383229 23 6 0 -5.695405 -0.787335 -1.100624 24 6 0 3.954064 -0.573985 0.498442 25 6 0 -2.799243 3.644579 -0.421993 26 6 0 5.152254 -0.726583 1.207344 27 6 0 3.990490 -0.016997 -0.785779 28 6 0 6.357681 -0.323871 0.655587 29 6 0 5.190521 0.387217 -1.349106 30 6 0 6.379735 0.236152 -0.627232 31 6 0 7.625931 0.652983 -1.204297 32 1 0 -1.530217 -1.997647 1.061665 33 1 0 -0.313001 1.081594 1.107479 34 1 0 -1.735163 0.429380 1.952599 35 1 0 -0.160327 -2.178888 -1.666832 36 1 0 -1.815110 -2.714657 -1.308506 37 1 0 -0.436408 -3.527091 -0.546701 38 1 0 -1.012703 1.183269 -1.366126 39 1 0 -2.758117 0.033296 -2.532457 40 1 0 -5.983037 -1.274817 0.985336 41 1 0 -5.163993 -0.273357 -3.113393 42 1 0 -3.613111 2.120632 2.212726 43 1 0 3.102493 -1.307252 3.218092 44 1 0 -2.866872 4.390548 -1.200609 45 1 0 5.152770 -1.174230 2.194883 46 1 0 3.064203 0.097151 -1.336096 47 1 0 7.280689 -0.446813 1.210488 48 1 0 5.210175 0.820132 -2.342784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755347 4.676626 0.000000 4 O 4.599913 4.266375 6.292657 0.000000 5 N 5.073748 3.506604 6.083427 2.957299 0.000000 6 N 2.560114 5.326221 8.705735 3.094915 4.810857 7 N 5.960661 4.643305 6.400539 2.824598 1.353464 8 N 7.159244 4.713906 5.975920 4.773201 2.188179 9 N 9.348039 12.813838 15.748209 9.486637 11.058582 10 C 3.851074 2.891727 5.669524 1.406729 2.467396 11 C 2.834488 3.107307 6.372481 2.392314 3.829916 12 C 3.663075 2.940649 6.368666 2.407091 1.449619 13 C 5.014798 2.369919 4.133587 2.419611 2.855133 14 C 3.920863 4.115332 6.398712 2.823898 5.019499 15 C 1.745048 4.151696 7.838993 3.014556 4.311845 16 C 5.234233 1.352251 3.588345 3.734384 3.369533 17 C 6.251305 3.613608 3.610504 2.745974 3.613078 18 C 2.534346 6.247124 9.962930 4.363006 5.656096 19 C 6.542559 2.333216 2.343797 4.864672 4.395151 20 C 7.400014 4.108183 2.353820 4.133913 4.586353 21 C 5.942874 3.576931 5.813184 4.189436 1.340487 22 C 1.715562 6.006563 10.146950 5.111256 5.867909 23 C 7.497674 3.587469 1.341101 4.989526 4.889827 24 C 3.981617 7.622040 11.115761 5.148912 6.606748 25 C 7.097844 5.188729 6.301243 4.032982 2.089253 26 C 4.705643 8.724157 12.422782 6.530649 7.789034 27 C 4.968936 8.020867 11.039545 4.835874 6.609319 28 C 6.079629 9.992336 13.521549 7.446486 8.794796 29 C 6.287199 9.382007 12.256414 6.007826 7.765054 30 C 6.759446 10.288386 13.446882 7.222840 8.784843 31 C 8.190483 11.681254 14.707467 8.451258 10.023071 32 H 2.775281 2.360255 6.080091 3.304465 4.075737 33 H 3.334559 3.904171 7.419211 2.568641 2.075250 34 H 3.346041 2.317234 6.386503 3.352830 2.059631 35 H 4.387958 4.966491 6.945153 2.534407 5.202438 36 H 4.787578 3.924976 5.467809 3.116324 5.151495 37 H 3.827530 4.629345 7.092713 3.850252 5.928582 38 H 5.212943 4.584272 6.350719 0.972466 2.488879 39 H 6.458445 4.491682 4.493320 2.328600 3.847709 40 H 6.948970 2.570443 2.608375 5.836207 5.085339 41 H 8.352833 5.191097 2.597624 4.752808 5.391988 42 H 5.822940 3.152789 5.825034 4.845585 2.128035 43 H 2.452448 6.815635 11.105673 6.150822 6.683401 44 H 8.043901 6.190788 6.756447 4.633739 3.130106 45 H 4.439306 8.714727 12.667089 7.041148 8.081530 46 H 4.898185 7.387355 10.111355 3.882176 5.891485 47 H 6.780268 10.858719 14.518101 8.493274 9.731284 48 H 7.108246 9.845488 12.366828 6.148299 8.026162 6 7 8 9 10 6 N 0.000000 7 N 5.130239 0.000000 8 N 6.979953 2.254793 0.000000 9 N 7.612546 10.697861 12.767844 0.000000 10 C 3.203369 2.980932 4.424063 10.334254 0.000000 11 C 2.491426 4.471352 5.864639 10.046160 1.558375 12 C 3.551037 2.430196 3.603349 10.353180 1.548997 13 C 4.652160 3.361875 4.203276 11.780222 1.536037 14 C 3.034534 5.407036 6.926089 10.127926 2.553816 15 C 1.297424 4.929546 6.487611 8.869556 2.546985 16 C 5.509453 4.205404 4.389534 12.885783 2.574306 17 C 5.475738 3.644363 4.509925 12.167569 2.548410 18 C 1.379284 6.027031 7.802486 6.864833 4.411180 19 C 6.842331 5.099610 4.859953 14.184174 3.864219 20 C 6.815251 4.634765 4.967891 13.523806 3.842657 21 C 6.049035 2.199935 1.323605 12.300743 3.533911 22 C 2.314160 6.502312 7.984997 7.766155 4.791666 23 C 7.380630 5.253426 5.111313 14.449633 4.328432 24 C 2.458210 6.738636 8.669532 5.389340 5.515946 25 C 6.440642 1.321884 1.355363 11.802655 4.085025 26 C 3.736021 7.974229 9.821077 4.831787 6.818790 27 C 2.841323 6.461721 8.566135 4.832345 5.546820 28 C 4.873827 8.820918 10.747495 3.509326 7.912036 29 C 4.223921 7.475460 9.609593 3.509790 6.840991 30 C 5.069627 8.599471 10.651954 2.595179 7.922516 31 C 6.470769 9.730440 11.798563 1.159993 9.243997 32 H 3.327948 4.961072 5.978722 10.940127 2.140768 33 H 2.963609 2.720363 4.198933 9.367952 2.164682 34 H 3.990746 3.305019 3.917094 10.997397 2.197734 35 H 2.808381 5.334552 7.110466 9.347146 2.829927 36 H 4.068591 5.512338 6.830470 11.091618 2.771297 37 H 3.275042 6.411625 7.883641 10.194450 3.500353 38 H 3.769348 1.992643 4.082494 9.652562 1.934928 39 H 5.246928 3.540018 4.826435 11.463838 2.713403 40 H 7.577849 5.922431 5.387601 15.027198 4.725769 41 H 7.554734 5.218261 5.569366 13.929814 4.711392 42 H 6.374959 3.227743 2.152822 12.896784 3.924958 43 H 3.356716 7.350436 8.732396 7.730776 5.807825 44 H 7.161877 2.101101 2.150388 12.001335 4.923955 45 H 4.091004 8.430857 10.131142 5.633759 7.126026 46 H 2.472408 5.646634 7.817511 5.650009 4.744149 47 H 5.836493 9.801958 11.669092 3.492051 8.899928 48 H 4.856339 7.559954 9.748332 3.492512 7.153976 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075551 0.000000 15 C 1.507525 2.900553 3.870907 2.495295 0.000000 16 C 3.166984 3.088383 1.393891 3.838022 4.492066 17 C 3.567040 3.638494 1.394848 3.628277 4.912628 18 C 3.672784 4.411525 5.890139 4.293273 2.217670 19 C 4.447794 4.387820 2.448942 4.861079 5.831804 20 C 4.744611 4.798036 2.438513 4.689413 6.168574 21 C 4.829752 2.528396 3.456376 6.032841 5.414009 22 C 3.915461 4.551055 6.181978 4.770535 2.436318 23 C 5.075496 5.073335 2.792495 5.193703 6.529354 24 C 4.941009 5.523335 7.021044 5.352727 3.585949 25 C 5.612392 3.475147 4.082735 6.531264 6.171750 26 C 6.160046 6.702856 8.326522 6.588484 4.722504 27 C 5.225864 5.709999 7.008845 5.442181 4.126441 28 C 7.353916 7.816472 9.424260 7.674049 5.972482 29 C 6.587247 6.980358 8.277320 6.710059 5.511135 30 C 7.538295 7.938087 9.403693 7.727701 6.302803 31 C 8.919001 9.261710 10.705424 9.041703 7.719908 32 H 1.093370 2.820468 2.635071 2.149385 2.110277 33 H 2.842353 1.091645 3.462446 4.184145 2.624528 34 H 2.746414 1.088995 2.863253 4.224677 3.072328 35 H 2.167545 4.191444 3.541567 1.090542 2.755588 36 H 2.171109 4.245536 2.704415 1.092564 3.447502 37 H 2.163678 4.706012 4.018105 1.092474 2.726290 38 H 3.224472 2.424237 2.713672 3.780687 3.754846 39 H 3.754624 3.880247 2.130405 3.633757 4.938851 40 H 5.160703 5.067993 3.424296 5.641654 6.474502 41 H 5.625667 5.706042 3.422494 5.392160 7.024246 42 H 4.987930 2.864166 3.752759 6.272063 5.569075 43 H 4.950316 5.421676 7.181544 5.813784 3.495957 44 H 6.467529 4.458256 4.880716 7.254566 7.021155 45 H 6.338561 6.920597 8.607331 6.861663 4.845966 46 H 4.582873 5.062798 6.147744 4.727728 3.726421 47 H 8.289243 8.742218 10.415545 8.629913 6.866061 48 H 7.054414 7.379856 8.513109 7.064627 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630539 6.796698 0.000000 19 C 1.383865 2.783044 7.992282 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512180 4.146587 6.838971 4.231623 4.779677 22 C 6.655538 7.280631 1.367524 8.010956 8.550804 23 C 2.364912 2.384077 8.635263 1.385968 1.384972 24 C 7.900521 7.769767 1.475712 9.254042 9.142609 25 C 4.684381 4.172357 7.311599 5.295850 4.835211 26 C 9.124092 9.134302 2.510020 10.489369 10.501548 27 C 8.073685 7.529184 2.484021 9.380158 8.907312 28 C 10.313372 10.123055 3.780481 11.671342 11.503166 29 C 9.392467 8.694716 3.763646 10.680720 10.061192 30 C 10.434951 9.928165 4.269690 11.759676 11.305402 31 C 11.782682 11.147540 5.704853 13.092390 12.514314 32 H 2.751619 3.851073 4.310076 3.981707 4.821294 33 H 4.138236 4.472325 3.619642 5.461280 5.724293 34 H 2.923695 4.160117 4.698694 4.202668 5.157705 35 H 4.564435 3.834097 4.110051 5.586318 4.990237 36 H 3.375783 3.006455 5.356521 4.162744 3.855267 37 H 4.557380 4.631751 4.321678 5.525832 5.585500 38 H 3.997464 2.872397 4.913056 5.045468 4.186751 39 H 3.350795 1.082977 6.587364 3.865984 2.145381 40 H 2.151582 3.865429 8.647399 1.082440 3.409952 41 H 3.839256 2.163306 8.902032 3.399864 1.083115 42 H 3.413403 4.633211 7.090479 4.059939 5.146689 43 H 7.572823 8.317700 2.212357 8.917978 9.575035 44 H 5.568855 4.711394 8.037533 6.063856 5.265446 45 H 9.262016 9.535382 2.740326 10.627901 10.875470 46 H 7.296727 6.558378 2.673252 8.561038 7.928150 47 H 11.252736 11.158063 4.654797 12.618361 12.535891 48 H 9.717795 8.765432 4.630817 10.952203 10.099596 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793406 8.844262 0.000000 24 C 7.842889 2.537896 9.783393 0.000000 25 C 2.091282 7.716054 5.337617 8.015649 0.000000 26 C 8.968576 3.031574 11.090631 1.400531 9.218899 27 C 7.911746 3.763487 9.721580 1.400280 7.722691 28 C 9.999011 4.411666 12.189173 2.421699 10.037879 29 C 9.059515 4.946478 10.951926 2.422017 8.677919 30 C 10.040922 5.207937 12.127680 2.794162 9.793525 31 C 11.272909 6.619144 13.399375 4.229347 10.874093 32 H 4.832713 4.221108 4.846559 5.693977 5.970459 33 H 3.238966 3.841560 6.110555 4.617327 3.884530 34 H 2.644535 4.519170 5.146463 5.957232 4.136237 35 H 6.343407 4.880604 5.735337 4.918571 6.513545 36 H 6.019889 5.791772 4.337565 6.413338 6.495714 37 H 6.910551 4.657016 5.955682 5.393459 7.551913 38 H 3.704678 5.656253 5.087383 5.588678 3.184519 39 H 4.595916 7.261582 3.369161 7.389757 4.182955 40 H 4.722123 8.516167 2.161388 9.973676 6.026407 41 H 5.584118 9.420612 2.144251 9.811967 5.309039 42 H 1.080325 6.935551 4.875501 8.213517 3.150642 43 H 7.626833 1.079885 9.814511 2.942677 8.520642 44 H 3.135540 8.553152 5.900937 8.605726 1.080410 45 H 9.184279 2.744571 11.344291 2.162199 9.659372 46 H 7.221949 4.025506 8.807298 2.146580 6.913742 47 H 10.899161 5.074822 13.184696 3.404353 11.000433 48 H 9.326877 5.884771 11.093178 3.404988 8.707337 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453950 2.454144 1.435186 32 H 6.803841 6.149328 8.073745 7.527796 8.391042 33 H 5.757472 4.828184 6.832096 6.066772 6.965394 34 H 7.023401 6.362473 8.230658 7.672557 8.517302 35 H 6.212374 4.762281 7.163738 5.942846 7.048802 36 H 7.669817 6.423053 8.738880 7.661732 8.736527 37 H 6.492508 5.654675 7.606954 6.901303 7.786417 38 H 6.948164 5.177778 7.789823 6.254116 7.489402 39 H 8.782795 6.971163 9.663796 8.044030 9.336561 40 H 11.150989 10.207361 12.381694 11.535180 12.558724 41 H 11.193710 9.449237 12.122571 10.524496 11.819402 42 H 9.270871 8.448387 10.383495 9.653772 10.558106 43 H 2.929471 4.299335 4.257900 5.300036 5.282890 44 H 9.812729 8.162227 10.524428 8.998349 10.153202 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279774 3.311411 0.000000 34 H 9.881603 2.593497 1.778245 0.000000 35 H 8.298148 3.058454 4.283790 4.731115 0.000000 36 H 10.024227 2.492584 4.743926 4.530581 1.775881 37 H 9.105315 2.474360 4.898114 4.856638 1.774419 38 H 8.656407 4.034875 2.572673 3.479114 3.481532 39 H 10.486967 4.306992 4.508509 4.617255 3.520167 40 H 13.918151 4.511753 6.141409 4.678069 6.461833 41 H 12.964757 5.797294 6.571437 6.157515 5.546193 42 H 11.838332 4.756428 3.632065 2.540608 6.742296 43 H 6.622804 5.156436 4.671924 5.293418 5.938706 44 H 11.138596 6.907501 4.774799 5.187903 7.120410 45 H 4.583630 6.828215 6.012141 7.076290 6.644636 46 H 4.597356 5.589824 4.283188 5.827504 3.960724 47 H 2.675805 8.947587 7.746662 9.088676 8.163809 48 H 2.675811 8.059966 6.517527 8.175618 6.188161 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152548 4.691472 2.393582 0.000000 40 H 4.970559 6.179399 6.022938 4.948347 0.000000 41 H 4.520241 6.286872 4.733699 2.493945 4.298062 42 H 6.245950 7.042915 4.522052 5.254022 4.318809 43 H 6.830351 5.623627 6.644742 8.319413 9.355914 44 H 7.183437 8.308054 3.708366 4.557553 6.825335 45 H 7.949717 6.655159 7.500110 9.294514 11.201755 46 H 5.631582 5.100250 4.219208 5.944305 9.440546 47 H 9.706803 8.492904 8.836089 10.724634 13.291453 48 H 7.932156 7.349025 6.309512 8.009292 11.863946 41 42 43 44 45 41 H 0.000000 42 H 6.041851 0.000000 43 H 10.463816 7.606608 0.000000 44 H 5.539631 4.166563 9.360725 0.000000 45 H 11.637223 9.364673 2.295274 10.334930 0.000000 46 H 8.426107 7.827844 4.765967 7.323201 4.294920 47 H 13.175589 11.237043 4.714674 11.497237 2.454835 48 H 10.460063 10.014707 6.315966 8.904557 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627183 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9306380882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8885211392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000002 0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2763 2515. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3506 2980. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003408 -0.000002277 2 9 0.000000382 -0.000002223 -0.000000388 3 9 -0.000000327 0.000002016 0.000000479 4 8 -0.000000270 0.000001630 0.000000599 5 7 0.000000064 -0.000001160 0.000003046 6 7 0.000000123 -0.000000596 -0.000001769 7 7 0.000000026 0.000000479 0.000004162 8 7 0.000000140 -0.000000633 0.000005648 9 7 -0.000000331 0.000001958 -0.000000532 10 6 -0.000000030 0.000000267 0.000000304 11 6 0.000000052 -0.000000394 -0.000001776 12 6 0.000000361 -0.000001199 0.000001645 13 6 -0.000000059 0.000000569 0.000000130 14 6 -0.000000294 0.000001216 -0.000003104 15 6 0.000000113 -0.000001000 -0.000001833 16 6 0.000000004 -0.000000673 -0.000000052 17 6 -0.000000394 0.000002475 0.000000649 18 6 0.000000130 -0.000001435 -0.000001817 19 6 0.000000075 -0.000000122 0.000000078 20 6 -0.000000523 0.000002832 0.000000658 21 6 0.000000643 -0.000001495 0.000004254 22 6 0.000000529 -0.000003339 -0.000002134 23 6 -0.000000272 0.000001582 0.000000356 24 6 0.000000129 -0.000000834 -0.000001556 25 6 -0.000000101 0.000000611 0.000005650 26 6 0.000000255 -0.000001761 -0.000001957 27 6 -0.000000190 0.000000830 -0.000000835 28 6 0.000000156 -0.000001130 -0.000001679 29 6 -0.000000337 0.000001633 -0.000000627 30 6 -0.000000130 0.000000649 -0.000001020 31 6 -0.000000195 0.000001317 -0.000000866 32 1 0.000000285 -0.000001453 -0.000002120 33 1 0.000000289 -0.000001535 0.000001728 34 1 0.000000404 -0.000002562 0.000000996 35 1 -0.000000416 0.000002157 -0.000002727 36 1 -0.000000343 0.000001760 -0.000003042 37 1 -0.000000236 0.000000694 -0.000004418 38 1 -0.000000235 0.000001790 0.000001949 39 1 -0.000000574 0.000003362 0.000000776 40 1 0.000000199 -0.000001174 -0.000000205 41 1 -0.000000723 0.000004223 0.000000940 42 1 0.000000562 -0.000002871 0.000003676 43 1 0.000000702 -0.000004372 -0.000002318 44 1 -0.000000138 0.000001624 0.000006542 45 1 0.000000470 -0.000003033 -0.000002625 46 1 -0.000000300 0.000001641 -0.000000456 47 1 0.000000277 -0.000001814 -0.000002132 48 1 -0.000000510 0.000002901 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000039 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 138 139 235 DE= 1.50D-11 DEPred=-8.86D-12 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00405 0.00496 0.00614 0.00709 Eigenvalues --- 0.01071 0.01182 0.01201 0.01581 0.01780 Eigenvalues --- 0.01846 0.01935 0.02015 0.02106 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02206 0.02214 Eigenvalues --- 0.02238 0.02253 0.02260 0.02274 0.02285 Eigenvalues --- 0.02306 0.02332 0.02375 0.02456 0.02495 Eigenvalues --- 0.02574 0.02800 0.03982 0.04119 0.04901 Eigenvalues --- 0.04989 0.05334 0.05559 0.05613 0.05676 Eigenvalues --- 0.05850 0.06453 0.06924 0.07140 0.07212 Eigenvalues --- 0.08353 0.08483 0.08698 0.09369 0.12451 Eigenvalues --- 0.14554 0.15391 0.15761 0.15891 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16025 Eigenvalues --- 0.16052 0.16100 0.16240 0.16622 0.17353 Eigenvalues --- 0.19069 0.19618 0.21927 0.22108 0.22583 Eigenvalues --- 0.22923 0.23217 0.23521 0.23996 0.24432 Eigenvalues --- 0.24691 0.24875 0.25039 0.25120 0.25331 Eigenvalues --- 0.25882 0.26438 0.26709 0.27597 0.28932 Eigenvalues --- 0.29368 0.29923 0.30531 0.31904 0.32473 Eigenvalues --- 0.32847 0.33867 0.34511 0.34564 0.34624 Eigenvalues --- 0.34679 0.35000 0.35090 0.35332 0.35484 Eigenvalues --- 0.35520 0.35563 0.35634 0.35656 0.35726 Eigenvalues --- 0.35811 0.36065 0.36106 0.36458 0.37896 Eigenvalues --- 0.40015 0.40929 0.42229 0.42629 0.43210 Eigenvalues --- 0.43941 0.44128 0.45970 0.46720 0.46778 Eigenvalues --- 0.46970 0.47485 0.47656 0.47803 0.48376 Eigenvalues --- 0.49163 0.50377 0.51096 0.52462 0.52684 Eigenvalues --- 0.53888 0.54987 0.56324 0.61199 0.63249 Eigenvalues --- 0.66415 0.77059 1.31163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.92523668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06470977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 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-3.13065 D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00099 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.577331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701338 2.596189 2 9 0 -3.549686 -0.999800 1.766534 3 9 0 -6.991864 -0.956861 -1.398967 4 8 0 -0.814832 0.236478 -1.265653 5 7 0 -2.119180 2.019126 0.700677 6 7 0 1.555770 -1.052691 0.249864 7 7 0 -1.848928 2.725760 -0.421595 8 7 0 -3.658759 3.572145 0.623505 9 7 0 8.633145 0.990334 -1.670470 10 6 0 -1.514147 -0.222371 -0.134590 11 6 0 -0.878717 -1.580858 0.288815 12 6 0 -1.367176 0.817516 1.004018 13 6 0 -2.998762 -0.433023 -0.467692 14 6 0 -0.818949 -2.561858 -0.886566 15 6 0 0.489498 -1.408407 0.897813 16 6 0 -3.943043 -0.806079 0.487345 17 6 0 -3.470915 -0.247501 -1.767019 18 6 0 2.659022 -0.984277 1.074836 19 6 0 -5.286139 -0.988392 0.208170 20 6 0 -4.810074 -0.419804 -2.100272 21 6 0 -3.203777 2.529757 1.300520 22 6 0 2.417583 -1.300397 2.383231 23 6 0 -5.695400 -0.787346 -1.100643 24 6 0 3.954071 -0.573987 0.498436 25 6 0 -2.799265 3.644584 -0.421976 26 6 0 5.152259 -0.726576 1.207344 27 6 0 3.990501 -0.017018 -0.785792 28 6 0 6.357688 -0.323873 0.655584 29 6 0 5.190533 0.387186 -1.349122 30 6 0 6.379746 0.236131 -0.627243 31 6 0 7.625944 0.652954 -1.204312 32 1 0 -1.530210 -1.997643 1.061670 33 1 0 -0.313023 1.081602 1.107509 34 1 0 -1.735192 0.429377 1.952608 35 1 0 -0.160320 -2.178870 -1.666827 36 1 0 -1.815102 -2.714643 -1.308504 37 1 0 -0.436398 -3.527077 -0.546702 38 1 0 -1.012707 1.183286 -1.366107 39 1 0 -2.758108 0.033309 -2.532454 40 1 0 -5.983041 -1.274845 0.985311 41 1 0 -5.163980 -0.273352 -3.113406 42 1 0 -3.613125 2.120640 2.212747 43 1 0 3.102499 -1.307227 3.218093 44 1 0 -2.866895 4.390552 -1.200593 45 1 0 5.152773 -1.174208 2.194890 46 1 0 3.064215 0.097122 -1.336113 47 1 0 7.280695 -0.446808 1.210489 48 1 0 5.210191 0.820088 -2.342807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599900 4.266376 6.292659 0.000000 5 N 5.073738 3.506610 6.083424 2.957298 0.000000 6 N 2.560114 5.326234 8.705738 3.094915 4.810878 7 N 5.960648 4.643306 6.400528 2.824591 1.353463 8 N 7.159236 4.713926 5.975942 4.773208 2.188179 9 N 9.348039 12.813860 15.748213 9.486646 11.058628 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107307 6.372484 2.392313 3.829917 12 C 3.663065 2.940649 6.368663 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855133 14 C 3.920869 4.115324 6.398707 2.823900 5.019498 15 C 1.745048 4.151703 7.838997 3.014549 4.311849 16 C 5.234238 1.352251 3.588345 3.734385 3.369536 17 C 6.251303 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247139 9.962934 4.363003 5.656116 19 C 6.542567 2.333216 2.343797 4.864673 4.395151 20 C 7.400017 4.108183 2.353820 4.133915 4.586350 21 C 5.942867 3.576953 5.813204 4.189442 1.340487 22 C 1.715562 6.006578 10.146957 5.111247 5.867917 23 C 7.497680 3.587469 1.341101 4.989527 4.889824 24 C 3.981617 7.622058 11.115765 5.148913 6.606779 25 C 7.097832 5.188739 6.301245 4.032983 2.089253 26 C 4.705642 8.724173 12.422787 6.530649 7.789058 27 C 4.968937 8.020889 11.039549 4.835882 6.609363 28 C 6.079628 9.992354 13.521553 7.446489 8.794827 29 C 6.287199 9.382030 12.256417 6.007836 7.765103 30 C 6.759446 10.288407 13.446886 7.222847 8.784884 31 C 8.190483 11.681276 14.707471 8.451267 10.023116 32 H 2.775281 2.360256 6.080102 3.304466 4.075738 33 H 3.334538 3.904169 7.419209 2.568646 2.075251 34 H 3.346044 2.317231 6.386494 3.352831 2.059631 35 H 4.387961 4.966486 6.945146 2.534409 5.202440 36 H 4.787584 3.924963 5.467801 3.116326 5.151489 37 H 3.827542 4.629336 7.092707 3.850253 5.928581 38 H 5.212928 4.584274 6.350718 0.972466 2.488877 39 H 6.458441 4.491683 4.493320 2.328601 3.847705 40 H 6.948981 2.570443 2.608375 5.836208 5.085340 41 H 8.352835 5.191097 2.597624 4.752810 5.391983 42 H 5.822937 3.152820 5.825064 4.845594 2.128035 43 H 2.452448 6.815651 11.105682 6.150812 6.683408 44 H 8.043887 6.190795 6.756445 4.633738 3.130106 45 H 4.439305 8.714740 12.667093 7.041143 8.081544 46 H 4.898186 7.387378 10.111358 3.882190 5.891537 47 H 6.780266 10.858736 14.518105 8.493275 9.731310 48 H 7.108246 9.845512 12.366831 6.148314 8.026217 6 7 8 9 10 6 N 0.000000 7 N 5.130255 0.000000 8 N 6.979973 2.254793 0.000000 9 N 7.612547 10.697909 12.767888 0.000000 10 C 3.203378 2.980927 4.424072 10.334269 0.000000 11 C 2.491426 4.471348 5.864648 10.046161 1.558375 12 C 3.551060 2.430197 3.603350 10.353220 1.548997 13 C 4.652164 3.361868 4.203294 11.780233 1.536038 14 C 3.034527 5.407029 6.926098 10.127915 2.553815 15 C 1.297424 4.929545 6.487617 8.869556 2.546985 16 C 5.509461 4.205399 4.389557 12.885798 2.574307 17 C 5.475738 3.644350 4.509943 12.167573 2.548410 18 C 1.379284 6.027047 7.802502 6.864833 4.411185 19 C 6.842338 5.099603 4.859976 14.184185 3.864220 20 C 6.815252 4.634751 4.967912 13.523807 3.842658 21 C 6.049057 2.199935 1.323606 12.300785 3.533921 22 C 2.314160 6.502316 7.985001 7.766154 4.791667 23 C 7.380633 5.253415 5.111336 14.449638 4.328432 24 C 2.458210 6.738664 8.669558 5.389340 5.515956 25 C 6.440659 1.321884 1.355362 11.802702 4.085028 26 C 3.736022 7.974252 9.821096 4.831787 6.818797 27 C 2.841323 6.461765 8.566177 4.832345 5.546836 28 C 4.873828 8.820948 10.747520 3.509327 7.912046 29 C 4.223921 7.475510 9.609641 3.509790 6.841008 30 C 5.069628 8.599513 10.651992 2.595179 7.922530 31 C 6.470770 9.730486 11.798606 1.159993 9.244012 32 H 3.327947 4.961068 5.978734 10.940127 2.140769 33 H 2.963638 2.720371 4.198930 9.368000 2.164683 34 H 3.990776 3.305019 3.917093 10.997445 2.197733 35 H 2.808371 5.334548 7.110476 9.347133 2.829927 36 H 4.068584 5.512327 6.830479 11.091607 2.771294 37 H 3.275032 6.411620 7.883651 10.194433 3.500352 38 H 3.769354 1.992636 4.082499 9.652582 1.934928 39 H 5.246926 3.540004 4.826449 11.463837 2.713404 40 H 7.577857 5.922425 5.387625 15.027213 4.725769 41 H 7.554733 5.218246 5.569384 13.929810 4.711392 42 H 6.374984 3.227743 2.152822 12.896825 3.924971 43 H 3.356717 7.350439 8.732398 7.730775 5.807824 44 H 7.161891 2.101101 2.150388 12.001383 4.923956 45 H 4.091005 8.430869 10.131150 5.633760 7.126029 46 H 2.472408 5.646686 7.817562 5.650009 4.744169 47 H 5.836494 9.801985 11.669113 3.492051 8.899936 48 H 4.856339 7.560013 9.748389 3.492512 7.153996 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900559 3.870908 2.495295 0.000000 16 C 3.166984 3.088382 1.393891 3.838014 4.492071 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672783 4.411546 5.890144 4.293268 2.217670 19 C 4.447795 4.387818 2.448942 4.861072 5.831809 20 C 4.744613 4.798034 2.438513 4.689409 6.168575 21 C 4.829763 2.528396 3.456395 6.032851 5.414017 22 C 3.915461 4.551064 6.181981 4.770535 2.436318 23 C 5.075499 5.073333 2.792495 5.193697 6.529357 24 C 4.941010 5.523365 7.021052 5.352718 3.585949 25 C 5.612394 3.475148 4.082740 6.531265 6.171752 26 C 6.160047 6.702879 8.326528 6.588479 4.722504 27 C 5.225865 5.710041 7.008855 5.442167 4.126441 28 C 7.353917 7.816501 9.424267 7.674043 5.972482 29 C 6.587248 6.980401 8.277332 6.710045 5.511135 30 C 7.538296 7.938124 9.403703 7.727691 6.302803 31 C 8.919002 9.261749 10.705434 9.041692 7.719909 32 H 1.093369 2.820465 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184149 2.624530 34 H 2.746416 1.088995 2.863248 4.224677 3.072342 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245532 2.704405 1.092564 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780688 3.754840 39 H 3.754625 3.880246 2.130405 3.633755 4.938848 40 H 5.160705 5.067992 3.424296 5.641646 6.474508 41 H 5.625669 5.706040 3.422494 5.392158 7.024246 42 H 4.987945 2.864167 3.752784 6.272077 5.569088 43 H 4.950316 5.421684 7.181548 5.813784 3.495957 44 H 6.467529 4.458257 4.880718 7.254564 7.021154 45 H 6.338561 6.920611 8.607335 6.861663 4.845966 46 H 4.582873 5.062846 6.147756 4.727710 3.726421 47 H 8.289244 8.742243 10.415552 8.629909 6.866062 48 H 7.054415 7.379904 8.513122 7.064611 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796698 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512203 4.146604 6.838990 4.231647 4.779696 22 C 6.655547 7.280630 1.367524 8.010966 8.550806 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900532 7.769768 1.475712 9.254051 9.142609 25 C 4.684388 4.172358 7.311614 5.295856 4.835212 26 C 9.124103 9.134303 2.510020 10.489378 10.501549 27 C 8.073699 7.529187 2.484021 9.380169 8.907313 28 C 10.313384 10.123056 3.780481 11.671352 11.503167 29 C 9.392482 8.694720 3.763646 10.680732 10.061193 30 C 10.434965 9.928167 4.269690 11.759687 11.305403 31 C 11.782696 11.147543 5.704853 13.092402 12.514315 32 H 2.751625 3.851081 4.310075 3.981715 4.821304 33 H 4.138235 4.472327 3.619666 5.461279 5.724294 34 H 2.923688 4.160111 4.698726 4.202660 5.157698 35 H 4.564428 3.834092 4.110043 5.586311 4.990230 36 H 3.375770 3.006450 5.356516 4.162732 3.855261 37 H 4.557372 4.631748 4.321671 5.525824 5.585496 38 H 3.997465 2.872397 4.913057 5.045468 4.186752 39 H 3.350796 1.082977 6.587360 3.865984 2.145381 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413436 4.633234 7.090500 4.059974 5.146716 43 H 7.572833 8.317700 2.212357 8.917990 9.575038 44 H 5.568860 4.711391 8.037545 6.063859 5.265443 45 H 9.262024 9.535381 2.740326 10.627909 10.875471 46 H 7.296742 6.558382 2.673253 8.561049 7.928151 47 H 11.252747 11.158064 4.654797 12.618371 12.535891 48 H 9.717812 8.765436 4.630817 10.952215 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887818 0.000000 23 C 4.793427 8.844269 0.000000 24 C 7.842917 2.537896 9.783398 0.000000 25 C 2.091282 7.716057 5.337620 8.015676 0.000000 26 C 8.968597 3.031573 11.090636 1.400532 9.218919 27 C 7.911789 3.763488 9.721585 1.400280 7.722734 28 C 9.999038 4.411665 12.189178 2.421699 10.037907 29 C 9.059561 4.946478 10.951932 2.422017 8.677967 30 C 10.040961 5.207937 12.127686 2.794163 9.793566 31 C 11.272950 6.619143 13.399380 4.229348 10.874138 32 H 4.832725 4.221107 4.846569 5.693976 5.970463 33 H 3.238960 3.841562 6.110555 4.617363 3.884533 34 H 2.644533 4.519193 5.146455 5.957271 4.136237 35 H 6.343417 4.880601 5.735330 4.918560 6.513547 36 H 6.019897 5.791772 4.337556 6.413330 6.495712 37 H 6.910561 4.657018 5.955676 5.393447 7.551914 38 H 3.704682 5.656245 5.087383 5.588687 3.184519 39 H 4.595929 7.261578 3.369160 7.389753 4.182955 40 H 4.722146 8.516180 2.161388 9.973688 6.026414 41 H 5.584134 9.420612 2.144251 9.811964 5.309038 42 H 1.080325 6.935561 4.875532 8.213546 3.150641 43 H 7.626837 1.079885 9.814519 2.942677 8.520643 44 H 3.135540 8.553152 5.900937 8.605750 1.080410 45 H 9.184289 2.744568 11.344296 2.162199 9.659381 46 H 7.221999 4.025508 8.807303 2.146580 6.913793 47 H 10.899183 5.074820 13.184701 3.404353 11.000456 48 H 9.326931 5.884772 11.093183 3.404988 8.707396 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757499 4.828238 6.832129 6.066827 6.965439 34 H 7.023435 6.362521 8.230697 7.672606 8.517347 35 H 6.212368 4.762262 7.163730 5.942829 7.048789 36 H 7.669813 6.423040 8.738874 7.661718 8.736517 37 H 6.492501 5.654654 7.606945 6.901282 7.786401 38 H 6.948168 5.177798 7.789832 6.254139 7.489418 39 H 8.782792 6.971161 9.663793 8.044029 9.336559 40 H 11.151001 10.207374 12.381707 11.535194 12.558738 41 H 11.193707 9.449234 12.122568 10.524493 11.819398 42 H 9.270892 8.448429 10.383521 9.653817 10.558143 43 H 2.929468 4.299335 4.257898 5.300036 5.282889 44 H 9.812747 8.162268 10.524454 8.998397 10.153242 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279822 3.311404 0.000000 34 H 9.881649 2.593495 1.778245 0.000000 35 H 8.298135 3.058454 4.283799 4.731119 0.000000 36 H 10.024216 2.492585 4.743927 4.530574 1.775881 37 H 9.105299 2.474359 4.898118 4.856639 1.774419 38 H 8.656426 4.034875 2.572678 3.479114 3.481535 39 H 10.486965 4.306998 4.508513 4.617251 3.520163 40 H 13.918165 4.511760 6.141407 4.678061 6.461825 41 H 12.964753 5.797304 6.571438 6.157508 5.546188 42 H 11.838372 4.756445 3.632055 2.540605 6.742310 43 H 6.622803 5.156435 4.671923 5.293440 5.938703 44 H 11.138641 6.907503 4.774803 5.187902 7.120409 45 H 4.583630 6.828212 6.012155 7.076316 6.644634 46 H 4.597356 5.589825 4.283250 5.827555 3.960699 47 H 2.675805 8.947585 7.746690 9.088711 8.163804 48 H 2.675811 8.059967 6.517588 8.175670 6.188140 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152547 4.691471 2.393582 0.000000 40 H 4.970546 6.179390 6.022939 4.948347 0.000000 41 H 4.520238 6.286869 4.733699 2.493946 4.298062 42 H 6.245964 7.042930 4.522058 5.254041 4.318845 43 H 6.830352 5.623629 6.644732 8.319408 9.355929 44 H 7.183433 8.308052 3.708364 4.557549 6.825340 45 H 7.949717 6.655160 7.500108 9.294510 11.201766 46 H 5.631565 5.100224 4.219236 5.944304 9.440559 47 H 9.706798 8.492897 8.836095 10.724631 13.291466 48 H 7.932140 7.349000 6.309541 8.009292 11.863960 41 42 43 44 45 41 H 0.000000 42 H 6.041875 0.000000 43 H 10.463816 7.606616 0.000000 44 H 5.539625 4.166563 9.360723 0.000000 45 H 11.637222 9.364684 2.295269 10.334937 0.000000 46 H 8.426103 7.827893 4.765969 7.323249 4.294920 47 H 13.175587 11.237065 4.714671 11.497259 2.454835 48 H 10.460059 10.014759 6.315967 8.904616 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292148288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870979462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000649 -0.000003582 -0.000002266 2 9 0.000000402 -0.000002273 -0.000000377 3 9 -0.000000287 0.000002019 0.000000494 4 8 -0.000000299 0.000001661 0.000000692 5 7 0.000000364 -0.000000811 0.000003218 6 7 0.000000137 -0.000000198 -0.000001644 7 7 -0.000000044 0.000000656 0.000004186 8 7 0.000000168 -0.000000836 0.000005680 9 7 -0.000000443 0.000001947 -0.000000469 10 6 -0.000000063 0.000000197 -0.000000007 11 6 -0.000000075 -0.000000287 -0.000001803 12 6 0.000000229 -0.000001380 0.000001520 13 6 -0.000000076 0.000000691 0.000000373 14 6 -0.000000246 0.000001152 -0.000003028 15 6 0.000000134 -0.000001417 -0.000001850 16 6 0.000000070 -0.000000509 -0.000000038 17 6 -0.000000384 0.000002335 0.000000558 18 6 0.000000372 -0.000001634 -0.000001752 19 6 0.000000098 -0.000000153 0.000000092 20 6 -0.000000466 0.000002893 0.000000664 21 6 0.000000190 -0.000001605 0.000004174 22 6 0.000000439 -0.000003157 -0.000002266 23 6 -0.000000379 0.000001578 0.000000302 24 6 0.000000057 -0.000000766 -0.000001546 25 6 0.000000153 0.000000558 0.000005505 26 6 0.000000147 -0.000001824 -0.000002074 27 6 -0.000000147 0.000000837 -0.000000660 28 6 0.000000178 -0.000001128 -0.000001666 29 6 -0.000000498 0.000001682 -0.000000684 30 6 -0.000000300 0.000000564 -0.000000857 31 6 0.000000138 0.000001414 -0.000001031 32 1 0.000000177 -0.000001417 -0.000002141 33 1 0.000000318 -0.000001504 0.000001584 34 1 0.000000481 -0.000002572 0.000001124 35 1 -0.000000426 0.000002167 -0.000002732 36 1 -0.000000350 0.000001727 -0.000003042 37 1 -0.000000201 0.000000697 -0.000004427 38 1 -0.000000323 0.000001754 0.000001913 39 1 -0.000000581 0.000003373 0.000000772 40 1 0.000000172 -0.000001130 -0.000000189 41 1 -0.000000681 0.000004193 0.000000943 42 1 0.000000620 -0.000002876 0.000003749 43 1 0.000000672 -0.000004346 -0.000002309 44 1 -0.000000149 0.000001634 0.000006585 45 1 0.000000516 -0.000003107 -0.000002652 46 1 -0.000000286 0.000001674 -0.000000469 47 1 0.000000308 -0.000001858 -0.000002160 48 1 -0.000000483 0.000002968 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006585 RMS 0.000001812 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 0.000000074 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 138 139 236 DE= -2.68D-11 DEPred=-1.58D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00304 0.00338 0.00499 0.00599 0.00704 Eigenvalues --- 0.01076 0.01169 0.01200 0.01578 0.01771 Eigenvalues --- 0.01848 0.01938 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02206 0.02214 Eigenvalues --- 0.02237 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02330 0.02375 0.02456 0.02492 Eigenvalues --- 0.02585 0.02807 0.03978 0.04115 0.04886 Eigenvalues --- 0.04975 0.05334 0.05559 0.05613 0.05672 Eigenvalues --- 0.05847 0.06420 0.06909 0.07121 0.07240 Eigenvalues --- 0.08312 0.08453 0.08657 0.09368 0.12413 Eigenvalues --- 0.14549 0.15385 0.15765 0.15883 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16100 0.16235 0.16635 0.17346 Eigenvalues --- 0.19096 0.19612 0.21923 0.22105 0.22592 Eigenvalues --- 0.22923 0.23208 0.23542 0.23985 0.24473 Eigenvalues --- 0.24688 0.24874 0.25037 0.25129 0.25312 Eigenvalues --- 0.25888 0.26422 0.26709 0.27604 0.28917 Eigenvalues --- 0.29391 0.29894 0.30526 0.31901 0.32492 Eigenvalues --- 0.32854 0.33863 0.34511 0.34563 0.34623 Eigenvalues --- 0.34680 0.34995 0.35088 0.35327 0.35481 Eigenvalues --- 0.35512 0.35558 0.35632 0.35656 0.35725 Eigenvalues --- 0.35809 0.36065 0.36106 0.36459 0.37897 Eigenvalues --- 0.40058 0.40918 0.42220 0.42628 0.43214 Eigenvalues --- 0.43948 0.44125 0.45971 0.46729 0.46790 Eigenvalues --- 0.46955 0.47525 0.47656 0.47807 0.48465 Eigenvalues --- 0.49137 0.50375 0.51214 0.52467 0.52753 Eigenvalues --- 0.54046 0.55013 0.56328 0.61186 0.63237 Eigenvalues --- 0.66406 0.77279 1.31126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.16256049D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04157019D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 -0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 0.00000 0.00001 0.00001 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 0.00000 0.00000 -2.84314 D6 -0.75740 0.00000 0.00000 0.00000 0.00000 -0.75740 D7 1.35580 -0.00000 0.00000 0.00000 0.00000 1.35580 D8 3.03743 -0.00000 0.00000 -0.00002 -0.00002 3.03742 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 -0.00000 0.00000 -0.00002 -0.00002 -1.02798 D11 1.05839 -0.00000 0.00000 -0.00002 -0.00002 1.05837 D12 3.12152 -0.00000 0.00000 -0.00002 -0.00002 3.12150 D13 1.97335 -0.00000 0.00000 -0.00004 -0.00004 1.97331 D14 -2.22349 -0.00000 0.00000 -0.00005 -0.00005 -2.22353 D15 -0.16035 -0.00000 0.00000 -0.00005 -0.00005 -0.16040 D16 -0.01600 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02901 0.00000 0.00000 0.00002 0.00002 -3.02900 D19 0.11911 0.00000 0.00000 0.00002 0.00002 0.11913 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00001 -0.00001 -3.13799 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12640 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 0.00000 0.00000 0.00001 0.00001 -0.92112 D31 1.25055 -0.00000 0.00000 0.00001 0.00001 1.25055 D32 -2.98698 0.00000 0.00000 0.00001 0.00001 -2.98698 D33 -2.99194 0.00000 0.00000 0.00001 0.00001 -2.99193 D34 -0.82026 -0.00000 0.00000 0.00001 0.00001 -0.82026 D35 1.22539 0.00000 0.00000 0.00001 0.00001 1.22540 D36 1.17489 0.00000 0.00000 0.00001 0.00001 1.17490 D37 -2.93661 0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89096 0.00000 0.00000 0.00001 0.00001 -0.89095 D39 1.23017 -0.00000 0.00000 -0.00000 -0.00000 1.23017 D40 -0.85397 0.00000 0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 -0.00000 0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 0.00000 0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 0.00000 0.00000 0.00000 0.00000 -2.97216 D47 1.20383 0.00000 0.00000 0.00000 0.00000 1.20383 D48 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06364 0.00000 0.00000 0.00000 0.00000 0.06365 D50 1.14881 0.00000 0.00000 0.00000 0.00000 1.14882 D51 -1.99922 0.00000 0.00000 0.00000 0.00000 -1.99922 D52 -0.96988 0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07150 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 0.00000 0.00000 0.00002 0.00002 1.93003 D64 -1.22225 0.00000 0.00000 0.00003 0.00003 -1.22222 D65 -2.17096 0.00000 0.00000 0.00002 0.00002 -2.17094 D66 0.95997 0.00000 0.00000 0.00003 0.00003 0.96000 D67 -0.10474 0.00000 0.00000 0.00002 0.00002 -0.10472 D68 3.02619 0.00000 0.00000 0.00003 0.00003 3.02622 D69 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D90 0.21690 0.00000 0.00000 0.00002 0.00002 0.21692 D91 0.22994 0.00000 0.00000 0.00003 0.00003 0.22997 D92 -2.91002 0.00000 0.00000 0.00003 0.00003 -2.90999 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.705257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701389 2.596186 2 9 0 -3.549680 -0.999773 1.766548 3 9 0 -6.991875 -0.956817 -1.398935 4 8 0 -0.814829 0.236440 -1.265667 5 7 0 -2.119138 2.019122 0.700657 6 7 0 1.555760 -1.052710 0.249866 7 7 0 -1.848867 2.725756 -0.421611 8 7 0 -3.658722 3.572136 0.623451 9 7 0 8.633109 0.990428 -1.670445 10 6 0 -1.514141 -0.222390 -0.134596 11 6 0 -0.878726 -1.580882 0.288818 12 6 0 -1.367148 0.817504 1.004003 13 6 0 -2.998760 -0.433026 -0.467686 14 6 0 -0.818967 -2.561891 -0.886555 15 6 0 0.489492 -1.408439 0.897814 16 6 0 -3.943042 -0.806060 0.487359 17 6 0 -3.470917 -0.247512 -1.767013 18 6 0 2.659014 -0.984300 1.074836 19 6 0 -5.286141 -0.988356 0.208193 20 6 0 -4.810080 -0.419799 -2.100258 21 6 0 -3.203750 2.529749 1.300476 22 6 0 2.417580 -1.300435 2.383228 23 6 0 -5.695407 -0.787318 -1.100620 24 6 0 3.954058 -0.573989 0.498440 25 6 0 -2.799206 3.644576 -0.422013 26 6 0 5.152252 -0.726601 1.207333 27 6 0 3.990475 -0.016975 -0.785769 28 6 0 6.357675 -0.323873 0.655576 29 6 0 5.190501 0.387254 -1.349095 30 6 0 6.379720 0.236177 -0.627231 31 6 0 7.625912 0.653026 -1.204294 32 1 0 -1.530222 -1.997654 1.061677 33 1 0 -0.312991 1.081577 1.107482 34 1 0 -1.735162 0.429379 1.952600 35 1 0 -0.160334 -2.178915 -1.666820 36 1 0 -1.815121 -2.714671 -1.308492 37 1 0 -0.436424 -3.527110 -0.546683 38 1 0 -1.012691 1.183250 -1.366127 39 1 0 -2.758111 0.033282 -2.532455 40 1 0 -5.983044 -1.274789 0.985341 41 1 0 -5.163988 -0.273353 -3.113391 42 1 0 -3.613114 2.120630 2.212696 43 1 0 3.102497 -1.307267 3.218090 44 1 0 -2.866822 4.390545 -1.200630 45 1 0 5.152775 -1.174268 2.194862 46 1 0 3.064184 0.097182 -1.336078 47 1 0 7.280688 -0.446825 1.210468 48 1 0 5.210149 0.820191 -2.342764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599913 4.266375 6.292656 0.000000 5 N 5.073755 3.506608 6.083425 2.957297 0.000000 6 N 2.560115 5.326223 8.705734 3.094906 4.810846 7 N 5.960663 4.643314 6.400550 2.824598 1.353463 8 N 7.159257 4.713906 5.975899 4.773191 2.188179 9 N 9.348038 12.813827 15.748194 9.486616 11.058534 10 C 3.851078 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107309 6.372484 2.392314 3.829916 12 C 3.663082 2.940649 6.368664 2.407092 1.449618 13 C 5.014803 2.369919 4.133588 2.419610 2.855134 14 C 3.920859 4.115333 6.398717 2.823899 5.019499 15 C 1.745048 4.151700 7.838996 3.014553 4.311844 16 C 5.234242 1.352251 3.588344 3.734383 3.369536 17 C 6.251308 3.613607 3.610504 2.745972 3.613078 18 C 2.534346 6.247126 9.962929 4.362997 5.656084 19 C 6.542569 2.333216 2.343797 4.864671 4.395151 20 C 7.400019 4.108183 2.353820 4.133912 4.586352 21 C 5.942889 3.576928 5.813162 4.189426 1.340487 22 C 1.715562 6.006569 10.146953 5.111251 5.867906 23 C 7.497682 3.587469 1.341101 4.989525 4.889826 24 C 3.981616 7.622038 11.115756 5.148898 6.606726 25 C 7.097849 5.188736 6.301243 4.032976 2.089253 26 C 4.705643 8.724160 12.422779 6.530638 7.789020 27 C 4.968934 8.020857 11.039533 4.835853 6.609276 28 C 6.079629 9.992336 13.521542 7.446472 8.794772 29 C 6.287197 9.381995 12.256398 6.007803 7.765005 30 C 6.759445 10.288378 13.446870 7.222821 8.784803 31 C 8.190483 11.681245 14.707453 8.451238 10.023026 32 H 2.775281 2.360259 6.080099 3.304466 4.075739 33 H 3.334560 3.904169 7.419209 2.568644 2.075250 34 H 3.346055 2.317232 6.386498 3.352831 2.059632 35 H 4.387952 4.966493 6.945159 2.534409 5.202439 36 H 4.787576 3.924977 5.467816 3.116324 5.151495 37 H 3.827523 4.629345 7.092720 3.850252 5.928581 38 H 5.212944 4.584273 6.350717 0.972466 2.488876 39 H 6.458446 4.491682 4.493320 2.328598 3.847708 40 H 6.948982 2.570444 2.608374 5.836206 5.085339 41 H 8.352837 5.191097 2.597625 4.752806 5.391986 42 H 5.822959 3.152774 5.824996 4.845573 2.128034 43 H 2.452447 6.815642 11.105677 6.150817 6.683398 44 H 8.043904 6.190796 6.756453 4.633734 3.130107 45 H 4.439308 8.714735 12.667090 7.041140 8.081529 46 H 4.898181 7.387340 10.111339 3.882150 5.891432 47 H 6.780269 10.858721 14.518096 8.493261 9.731265 48 H 7.108243 9.845471 12.366808 6.148273 8.026101 6 7 8 9 10 6 N 0.000000 7 N 5.130221 0.000000 8 N 6.979942 2.254793 0.000000 9 N 7.612547 10.697793 12.767783 0.000000 10 C 3.203364 2.980936 4.424057 10.334237 0.000000 11 C 2.491426 4.471354 5.864635 10.046161 1.558375 12 C 3.551030 2.430196 3.603349 10.353151 1.548998 13 C 4.652155 3.361887 4.203267 11.780206 1.536037 14 C 3.034536 5.407040 6.926082 10.127942 2.553816 15 C 1.297424 4.929540 6.487609 8.869556 2.546984 16 C 5.509452 4.205415 4.389528 12.885770 2.574307 17 C 5.475731 3.644375 4.509911 12.167550 2.548409 18 C 1.379284 6.027010 7.802476 6.864833 4.411174 19 C 6.842331 5.099621 4.859940 14.184160 3.864219 20 C 6.815246 4.634777 4.967873 13.523788 3.842657 21 C 6.049027 2.199934 1.323606 12.300696 3.533903 22 C 2.314160 6.502300 7.984998 7.766153 4.791665 23 C 7.380628 5.253438 5.111296 14.449618 4.328432 24 C 2.458209 6.738601 8.669509 5.389340 5.515937 25 C 6.440625 1.321884 1.355363 11.802582 4.085024 26 C 3.736020 7.974201 9.821065 4.831786 6.818783 27 C 2.841324 6.461663 8.566086 4.832346 5.546803 28 C 4.873827 8.820878 10.747470 3.509325 7.912027 29 C 4.223921 7.475394 9.609534 3.509792 6.840972 30 C 5.069627 8.599414 10.651908 2.595179 7.922501 31 C 6.470769 9.730376 11.798509 1.159993 9.243981 32 H 3.327949 4.961076 5.978721 10.940129 2.140769 33 H 2.963599 2.720360 4.198938 9.367919 2.164682 34 H 3.990746 3.305019 3.917096 10.997376 2.197734 35 H 2.808380 5.334555 7.110460 9.347160 2.829928 36 H 4.068591 5.512344 6.830462 11.091631 2.771297 37 H 3.275049 6.411628 7.883635 10.194481 3.500353 38 H 3.769335 1.992642 4.082484 9.652525 1.934928 39 H 5.246920 3.540028 4.826420 11.463816 2.713403 40 H 7.577851 5.922440 5.387590 15.027188 4.725770 41 H 7.554728 5.218272 5.569345 13.929794 4.711391 42 H 6.374955 3.227742 2.152823 12.896749 3.924946 43 H 3.356717 7.350421 8.732399 7.730773 5.807823 44 H 7.161857 2.101101 2.150388 12.001248 4.923956 45 H 4.091002 8.430842 10.131147 5.633759 7.126024 46 H 2.472410 5.646566 7.817449 5.650011 4.744128 47 H 5.836493 9.801924 11.669075 3.492049 8.899921 48 H 4.856340 7.559874 9.748256 3.492514 7.153954 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910886 3.075551 0.000000 15 C 1.507525 2.900553 3.870907 2.495293 0.000000 16 C 3.166986 3.088383 1.393891 3.838024 4.492069 17 C 3.567040 3.638494 1.394848 3.628278 4.912626 18 C 3.672783 4.411518 5.890134 4.293274 2.217670 19 C 4.447797 4.387819 2.448942 4.861083 5.831808 20 C 4.744612 4.798035 2.438513 4.689416 6.168574 21 C 4.829748 2.528396 3.456364 6.032835 5.414009 22 C 3.915461 4.551054 6.181977 4.770533 2.436318 23 C 5.075500 5.073334 2.792495 5.193707 6.529356 24 C 4.941009 5.523321 7.021036 5.352731 3.585948 25 C 5.612391 3.475147 4.082738 6.531262 6.171745 26 C 6.160045 6.702849 8.326516 6.588484 4.722504 27 C 5.225864 5.709971 7.008829 5.442196 4.126440 28 C 7.353916 7.816459 9.424251 7.674053 5.972482 29 C 6.587247 6.980325 8.277302 6.710075 5.511134 30 C 7.538294 7.938062 9.403679 7.727712 6.302802 31 C 8.919001 9.261682 10.705408 9.041716 7.719909 32 H 1.093370 2.820467 2.635074 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184144 2.624523 34 H 2.746415 1.088995 2.863251 4.224678 3.072333 35 H 2.167545 4.191446 3.541569 1.090542 2.755585 36 H 2.171109 4.245536 2.704415 1.092564 3.447502 37 H 2.163677 4.706012 4.018104 1.092474 2.726290 38 H 3.224471 2.424237 2.713673 3.780688 3.754841 39 H 3.754623 3.880247 2.130405 3.633757 4.938848 40 H 5.160708 5.067992 3.424296 5.641660 6.474507 41 H 5.625668 5.706041 3.422494 5.392163 7.024245 42 H 4.987923 2.864164 3.752737 6.272051 5.569077 43 H 4.950316 5.421675 7.181544 5.813782 3.495956 44 H 6.467528 4.458256 4.880723 7.254566 7.021148 45 H 6.338559 6.920599 8.607329 6.861656 4.845965 46 H 4.582873 5.062760 6.147724 4.727748 3.726420 47 H 8.289243 8.742209 10.415538 8.629914 6.866061 48 H 7.054414 7.379816 8.513087 7.064648 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630538 6.796692 0.000000 19 C 1.383865 2.783043 7.992282 0.000000 20 C 2.756213 1.390717 8.135555 2.424631 0.000000 21 C 3.512169 4.146570 6.838966 4.231607 4.779657 22 C 6.655541 7.280628 1.367524 8.010960 8.550803 23 C 2.364912 2.384077 8.635262 1.385968 1.384972 24 C 7.900516 7.769757 1.475712 9.254038 9.142599 25 C 4.684386 4.172358 7.311581 5.295853 4.835211 26 C 9.124091 9.134293 2.510020 10.489368 10.501540 27 C 8.073673 7.529167 2.484020 9.380147 8.907296 28 C 10.313368 10.123043 3.780481 11.671338 11.503155 29 C 9.392452 8.694696 3.763645 10.680706 10.061173 30 C 10.434940 9.928147 4.269689 11.759665 11.305386 31 C 11.782670 11.147521 5.704853 13.092378 12.514296 32 H 2.751624 3.851076 4.310077 3.981714 4.821299 33 H 4.138235 4.472326 3.619631 5.461279 5.724294 34 H 2.923692 4.160114 4.698695 4.202664 5.157701 35 H 4.564438 3.834099 4.110049 5.586323 4.990240 36 H 3.375785 3.006456 5.356522 4.162749 3.855271 37 H 4.557381 4.631752 4.321683 5.525836 5.585503 38 H 3.997464 2.872397 4.913043 5.045467 4.186751 39 H 3.350795 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647402 1.082440 3.409952 41 H 3.839256 2.163306 8.902026 3.399864 1.083115 42 H 3.413379 4.633185 7.090480 4.059907 5.146657 43 H 7.572827 8.317698 2.212356 8.917983 9.575035 44 H 5.568864 4.711400 8.037510 6.063865 5.265453 45 H 9.262020 9.535376 2.740326 10.627906 10.875466 46 H 7.296710 6.558358 2.673251 8.561022 7.928132 47 H 11.252735 11.158052 4.654798 12.618359 12.535881 48 H 9.717776 8.765408 4.630817 10.952183 10.099573 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793386 8.844265 0.000000 24 C 7.842873 2.537896 9.783387 0.000000 25 C 2.091282 7.716046 5.337618 8.015616 0.000000 26 C 8.968570 3.031576 11.090628 1.400531 9.218874 27 C 7.911706 3.763484 9.721567 1.400280 7.722632 28 C 9.998995 4.411667 12.189167 2.421699 10.037842 29 C 9.059468 4.946476 10.951910 2.422017 8.677848 30 C 10.040887 5.207936 12.127668 2.794162 9.793467 31 C 11.272867 6.619143 13.399360 4.229348 10.874025 32 H 4.832711 4.221108 4.846566 5.693978 5.970462 33 H 3.238971 3.841553 6.110555 4.617309 3.884531 34 H 2.644536 4.519177 5.146459 5.957226 4.136239 35 H 6.343401 4.880600 5.735342 4.918573 6.513543 36 H 6.019879 5.791771 4.337571 6.413341 6.495714 37 H 6.910545 4.657016 5.955687 5.393472 7.551912 38 H 3.704669 5.656245 5.087383 5.588657 3.184512 39 H 4.595900 7.261578 3.369160 7.389743 4.182954 40 H 4.722107 8.516175 2.161388 9.973675 6.026411 41 H 5.584097 9.420610 2.144251 9.811956 5.309038 42 H 1.080325 6.935563 4.875466 8.213509 3.150642 43 H 7.626840 1.079885 9.814515 2.942677 8.520634 44 H 3.135540 8.553140 5.900945 8.605686 1.080410 45 H 9.184289 2.744575 11.344292 2.162199 9.659363 46 H 7.221896 4.025502 8.807281 2.146579 6.913672 47 H 10.899152 5.074824 13.184691 3.404353 11.000401 48 H 9.326815 5.884768 11.093157 3.404988 8.707250 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149329 8.073746 7.527797 8.391042 33 H 5.757462 4.828151 6.832079 6.066736 6.965365 34 H 7.023402 6.362453 8.230654 7.672533 8.517286 35 H 6.212370 4.762295 7.163738 5.942862 7.048810 36 H 7.669817 6.423064 8.738883 7.661744 8.736535 37 H 6.492513 5.654702 7.606966 6.901333 7.786439 38 H 6.948147 5.177743 7.789800 6.254077 7.489369 39 H 8.782783 6.971144 9.663780 8.044008 9.336541 40 H 11.150992 10.207351 12.381694 11.535168 12.558716 41 H 11.193699 9.449220 12.122557 10.524476 11.819383 42 H 9.270875 8.448355 10.383489 9.653734 10.558081 43 H 2.929474 4.299330 4.257902 5.300032 5.282888 44 H 9.812697 8.162161 10.524381 8.998269 10.153133 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279743 3.311407 0.000000 34 H 9.881583 2.593498 1.778245 0.000000 35 H 8.298159 3.058454 4.283791 4.731117 0.000000 36 H 10.024237 2.492585 4.743926 4.530581 1.775881 37 H 9.105342 2.474359 4.898112 4.856638 1.774419 38 H 8.656372 4.034876 2.572675 3.479114 3.481534 39 H 10.486945 4.306993 4.508511 4.617254 3.520168 40 H 13.918141 4.511761 6.141407 4.678064 6.461838 41 H 12.964736 5.797298 6.571437 6.157512 5.546196 42 H 11.838301 4.756422 3.632070 2.540608 6.742286 43 H 6.622802 5.156436 4.671916 5.293424 5.938701 44 H 11.138516 6.907504 4.774798 5.187904 7.120408 45 H 4.583631 6.828215 6.012140 7.076301 6.644624 46 H 4.597357 5.589824 4.283145 5.827475 3.960748 47 H 2.675804 8.947588 7.746650 9.088676 8.163806 48 H 2.675812 8.059967 6.517484 8.175587 6.188184 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152548 4.691472 2.393583 0.000000 40 H 4.970565 6.179405 6.022938 4.948347 0.000000 41 H 4.520244 6.286875 4.733698 2.493945 4.298062 42 H 6.245934 7.042904 4.522041 5.253999 4.318778 43 H 6.830351 5.623626 6.644734 8.319408 9.355922 44 H 7.183440 8.308053 3.708360 4.557556 6.825344 45 H 7.949711 6.655154 7.500100 9.294504 11.201764 46 H 5.631598 5.100284 4.219165 5.944284 9.440531 47 H 9.706803 8.492912 8.836069 10.724619 13.291456 48 H 7.932173 7.349062 6.309466 8.009267 11.863928 41 42 43 44 45 41 H 0.000000 42 H 6.041819 0.000000 43 H 10.463814 7.606624 0.000000 44 H 5.539636 4.166564 9.360711 0.000000 45 H 11.637216 9.364693 2.295283 10.334914 0.000000 46 H 8.426088 7.827799 4.765961 7.323124 4.294920 47 H 13.175577 11.237046 4.714677 11.497195 2.454836 48 H 10.460039 10.014655 6.315962 8.904457 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627185 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9317040513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8895870630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2382 721. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000326 -0.000003337 -0.000002461 2 9 0.000000353 -0.000002252 -0.000000335 3 9 -0.000000453 0.000001974 0.000000403 4 8 -0.000000166 0.000001567 0.000000560 5 7 -0.000000259 -0.000000914 0.000003122 6 7 -0.000000100 -0.000000519 -0.000001356 7 7 0.000000221 0.000000545 0.000003673 8 7 0.000000523 -0.000000936 0.000005739 9 7 -0.000000520 0.000001834 -0.000000572 10 6 0.000000043 0.000000014 0.000000474 11 6 0.000000166 -0.000000467 -0.000001754 12 6 0.000000417 -0.000001323 0.000001339 13 6 -0.000000144 0.000000711 -0.000000140 14 6 -0.000000325 0.000001133 -0.000003221 15 6 0.000000327 -0.000001030 -0.000001773 16 6 0.000000209 -0.000000631 0.000000247 17 6 -0.000000539 0.000002558 0.000000488 18 6 0.000000074 -0.000001412 -0.000001884 19 6 -0.000000288 -0.000000164 -0.000000241 20 6 -0.000000537 0.000002808 0.000000754 21 6 0.000000480 -0.000001453 0.000004330 22 6 0.000000706 -0.000003366 -0.000002028 23 6 0.000000088 0.000001625 0.000000531 24 6 0.000000237 -0.000000901 -0.000001506 25 6 -0.000000109 0.000000429 0.000005932 26 6 0.000000406 -0.000001624 -0.000002081 27 6 -0.000000209 0.000001015 -0.000001095 28 6 -0.000000102 -0.000001137 -0.000001744 29 6 -0.000000141 0.000001462 -0.000000306 30 6 -0.000000084 0.000000695 -0.000001299 31 6 -0.000000185 0.000001397 -0.000000631 32 1 0.000000249 -0.000001392 -0.000002158 33 1 0.000000276 -0.000001386 0.000001695 34 1 0.000000331 -0.000002574 0.000001066 35 1 -0.000000453 0.000002166 -0.000002672 36 1 -0.000000406 0.000001758 -0.000003050 37 1 -0.000000228 0.000000710 -0.000004464 38 1 -0.000000193 0.000001996 0.000001943 39 1 -0.000000575 0.000003321 0.000000831 40 1 0.000000267 -0.000001204 -0.000000149 41 1 -0.000000735 0.000004222 0.000000960 42 1 0.000000459 -0.000002731 0.000003761 43 1 0.000000788 -0.000004396 -0.000002340 44 1 -0.000000165 0.000001594 0.000006544 45 1 0.000000467 -0.000003086 -0.000002546 46 1 -0.000000270 0.000001624 -0.000000443 47 1 0.000000306 -0.000001839 -0.000002107 48 1 -0.000000532 0.000002916 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001812 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 0.000000088 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 138 139 237 DE= 6.05D-11 DEPred=-3.71D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00306 0.00405 0.00501 0.00612 0.00708 Eigenvalues --- 0.01082 0.01175 0.01201 0.01581 0.01777 Eigenvalues --- 0.01849 0.01944 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02254 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02375 0.02457 0.02496 Eigenvalues --- 0.02585 0.02808 0.03981 0.04122 0.04887 Eigenvalues --- 0.04988 0.05333 0.05559 0.05613 0.05675 Eigenvalues --- 0.05849 0.06441 0.06927 0.07150 0.07243 Eigenvalues --- 0.08352 0.08478 0.08682 0.09368 0.12446 Eigenvalues --- 0.14557 0.15386 0.15768 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16027 Eigenvalues --- 0.16052 0.16101 0.16240 0.16632 0.17353 Eigenvalues --- 0.19093 0.19618 0.21923 0.22105 0.22593 Eigenvalues --- 0.22924 0.23214 0.23543 0.23996 0.24471 Eigenvalues --- 0.24691 0.24874 0.25039 0.25133 0.25325 Eigenvalues --- 0.25888 0.26438 0.26709 0.27601 0.28928 Eigenvalues --- 0.29388 0.29917 0.30535 0.31902 0.32495 Eigenvalues --- 0.32865 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34996 0.35092 0.35333 0.35483 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40062 0.40916 0.42230 0.42629 0.43215 Eigenvalues --- 0.43953 0.44129 0.45973 0.46730 0.46805 Eigenvalues --- 0.46965 0.47527 0.47656 0.47807 0.48457 Eigenvalues --- 0.49154 0.50377 0.51206 0.52476 0.52768 Eigenvalues --- 0.54058 0.55015 0.56328 0.61199 0.63228 Eigenvalues --- 0.66409 0.78052 1.31316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.15907921D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06404812D-03 Quartic linear search produced a step of -0.83377. Iteration 1 RMS(Cart)= 0.00003291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89799 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 -0.00000 0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A51 2.06629 0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 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-0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.487008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701352 2.596187 2 9 0 -3.549688 -0.999787 1.766538 3 9 0 -6.991866 -0.956853 -1.398963 4 8 0 -0.814832 0.236470 -1.265656 5 7 0 -2.119173 2.019125 0.700672 6 7 0 1.555768 -1.052694 0.249864 7 7 0 -1.848924 2.725754 -0.421604 8 7 0 -3.658745 3.572152 0.623504 9 7 0 8.633138 0.990358 -1.670463 10 6 0 -1.514147 -0.222375 -0.134592 11 6 0 -0.878719 -1.580863 0.288815 12 6 0 -1.367171 0.817513 1.004014 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818952 -2.561865 -0.886564 15 6 0 0.489496 -1.408414 0.897813 16 6 0 -3.943045 -0.806071 0.487348 17 6 0 -3.470914 -0.247509 -1.767020 18 6 0 2.659021 -0.984283 1.074835 19 6 0 -5.286141 -0.988381 0.208174 20 6 0 -4.810074 -0.419809 -2.100272 21 6 0 -3.203763 2.529763 1.300519 22 6 0 2.417583 -1.300409 2.383229 23 6 0 -5.695401 -0.787341 -1.100641 24 6 0 3.954069 -0.573989 0.498437 25 6 0 -2.799256 3.644582 -0.421982 26 6 0 5.152258 -0.726582 1.207342 27 6 0 3.990496 -0.017010 -0.785787 28 6 0 6.357685 -0.323873 0.655582 29 6 0 5.190526 0.387201 -1.349116 30 6 0 6.379740 0.236142 -0.627240 31 6 0 7.625937 0.652971 -1.204307 32 1 0 -1.530212 -1.997647 1.061671 33 1 0 -0.313018 1.081597 1.107504 34 1 0 -1.735189 0.429377 1.952605 35 1 0 -0.160321 -2.178878 -1.666826 36 1 0 -1.815104 -2.714650 -1.308503 37 1 0 -0.436402 -3.527083 -0.546698 38 1 0 -1.012710 1.183277 -1.366114 39 1 0 -2.758106 0.033294 -2.532457 40 1 0 -5.983045 -1.274825 0.985317 41 1 0 -5.163978 -0.273363 -3.113407 42 1 0 -3.613108 2.120650 2.212750 43 1 0 3.102499 -1.307241 3.218092 44 1 0 -2.866887 4.390549 -1.200601 45 1 0 5.152773 -1.174221 2.194884 46 1 0 3.064209 0.097134 -1.336105 47 1 0 7.280694 -0.446811 1.210484 48 1 0 5.210181 0.820111 -2.342797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447623 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599903 4.266376 6.292658 0.000000 5 N 5.073745 3.506604 6.083424 2.957297 0.000000 6 N 2.560114 5.326235 8.705737 3.094913 4.810872 7 N 5.960656 4.643298 6.400523 2.824590 1.353463 8 N 7.159242 4.713920 5.975948 4.773210 2.188179 9 N 9.348039 12.813855 15.748209 9.486640 11.058609 10 C 3.851071 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107312 6.372484 2.392313 3.829917 12 C 3.663072 2.940646 6.368663 2.407092 1.449619 13 C 5.014800 2.369919 4.133588 2.419612 2.855133 14 C 3.920866 4.115332 6.398710 2.823899 5.019498 15 C 1.745048 4.151707 7.838997 3.014550 4.311849 16 C 5.234242 1.352251 3.588345 3.734384 3.369532 17 C 6.251304 3.613608 3.610504 2.745974 3.613078 18 C 2.534346 6.247140 9.962934 4.363002 5.656111 19 C 6.542570 2.333216 2.343797 4.864672 4.395148 20 C 7.400017 4.108183 2.353820 4.133914 4.586353 21 C 5.942873 3.576949 5.813211 4.189444 1.340487 22 C 1.715562 6.006580 10.146957 5.111249 5.867918 23 C 7.497682 3.587469 1.341101 4.989527 4.889824 24 C 3.981616 7.622056 11.115764 5.148911 6.606770 25 C 7.097839 5.188731 6.301244 4.032983 2.089253 26 C 4.705642 8.724173 12.422786 6.530647 7.789052 27 C 4.968936 8.020884 11.039546 4.835876 6.609346 28 C 6.079628 9.992353 13.521551 7.446485 8.794817 29 C 6.287198 9.382024 12.256413 6.007829 7.765083 30 C 6.759446 10.288403 13.446883 7.222842 8.784868 31 C 8.190483 11.681272 14.707467 8.451261 10.023098 32 H 2.775280 2.360264 6.080102 3.304466 4.075739 33 H 3.334544 3.904166 7.419210 2.568646 2.075251 34 H 3.346050 2.317226 6.386494 3.352831 2.059631 35 H 4.387958 4.966493 6.945149 2.534409 5.202439 36 H 4.787581 3.924973 5.467805 3.116326 5.151491 37 H 3.827535 4.629345 7.092711 3.850252 5.928581 38 H 5.212936 4.584270 6.350712 0.972466 2.488877 39 H 6.458440 4.491683 4.493320 2.328601 3.847711 40 H 6.948985 2.570443 2.608374 5.836207 5.085335 41 H 8.352834 5.191097 2.597624 4.752809 5.391988 42 H 5.822940 3.152817 5.825076 4.845596 2.128035 43 H 2.452447 6.815653 11.105682 6.150814 6.683410 44 H 8.043895 6.190787 6.756442 4.633739 3.130106 45 H 4.439306 8.714743 12.667094 7.041143 8.081543 46 H 4.898184 7.387372 10.111354 3.882182 5.891516 47 H 6.780267 10.858736 14.518104 8.493273 9.731303 48 H 7.108246 9.845505 12.366826 6.148305 8.026193 6 7 8 9 10 6 N 0.000000 7 N 5.130250 0.000000 8 N 6.979968 2.254793 0.000000 9 N 7.612547 10.697890 12.767862 0.000000 10 C 3.203375 2.980926 4.424075 10.334263 0.000000 11 C 2.491427 4.471347 5.864650 10.046162 1.558375 12 C 3.551055 2.430197 3.603350 10.353206 1.548997 13 C 4.652163 3.361865 4.203299 11.780228 1.536037 14 C 3.034528 5.407028 6.926102 10.127921 2.553815 15 C 1.297424 4.929545 6.487617 8.869557 2.546985 16 C 5.509461 4.205393 4.389556 12.885793 2.574307 17 C 5.475735 3.644351 4.509955 12.167568 2.548410 18 C 1.379284 6.027045 7.802497 6.864834 4.411184 19 C 6.842338 5.099596 4.859977 14.184181 3.864220 20 C 6.815249 4.634750 4.967924 13.523803 3.842657 21 C 6.049051 2.199935 1.323606 12.300761 3.533923 22 C 2.314160 6.502319 7.985001 7.766154 4.791668 23 C 7.380632 5.253411 5.111343 14.449634 4.328432 24 C 2.458210 6.738657 8.669547 5.389341 5.515953 25 C 6.440654 1.321884 1.355362 11.802680 4.085028 26 C 3.736021 7.974248 9.821087 4.831787 6.818795 27 C 2.841323 6.461749 8.566158 4.832345 5.546830 28 C 4.873828 8.820940 10.747507 3.509326 7.912042 29 C 4.223921 7.475491 9.609617 3.509791 6.841001 30 C 5.069627 8.599498 10.651972 2.595179 7.922524 31 C 6.470770 9.730469 11.798582 1.159993 9.244006 32 H 3.327948 4.961068 5.978737 10.940128 2.140769 33 H 2.963630 2.720373 4.198929 9.367984 2.164683 34 H 3.990771 3.305019 3.917092 10.997432 2.197733 35 H 2.808372 5.334546 7.110480 9.347138 2.829928 36 H 4.068585 5.512325 6.830485 11.091612 2.771295 37 H 3.275035 6.411618 7.883654 10.194443 3.500352 38 H 3.769354 1.992634 4.082500 9.652576 1.934927 39 H 5.246922 3.540008 4.826464 11.463832 2.713404 40 H 7.577858 5.922417 5.387621 15.027209 4.725770 41 H 7.554730 5.218247 5.569400 13.929806 4.711392 42 H 6.374976 3.227742 2.152822 12.896800 3.924974 43 H 3.356717 7.350443 8.732398 7.730775 5.807825 44 H 7.161887 2.101101 2.150388 12.001360 4.923956 45 H 4.091005 8.430871 10.131147 5.633759 7.126029 46 H 2.472407 5.646665 7.817539 5.650010 4.744160 47 H 5.836494 9.801979 11.669101 3.492050 8.899934 48 H 4.856339 7.559988 9.748359 3.492513 7.153987 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838020 4.492073 17 C 3.567039 3.638494 1.394848 3.628271 4.912625 18 C 3.672783 4.411542 5.890142 4.293268 2.217670 19 C 4.447798 4.387817 2.448942 4.861078 5.831811 20 C 4.744611 4.798035 2.438513 4.689408 6.168573 21 C 4.829765 2.528396 3.456401 6.032855 5.414017 22 C 3.915461 4.551065 6.181981 4.770533 2.436318 23 C 5.075499 5.073333 2.792495 5.193700 6.529357 24 C 4.941009 5.523357 7.021049 5.352720 3.585948 25 C 5.612395 3.475148 4.082740 6.531266 6.171752 26 C 6.160046 6.702875 8.326526 6.588479 4.722504 27 C 5.225865 5.710027 7.008850 5.442172 4.126440 28 C 7.353917 7.816494 9.424265 7.674044 5.972482 29 C 6.587248 6.980386 8.277326 6.710050 5.511135 30 C 7.538295 7.938112 9.403698 7.727694 6.302803 31 C 8.919002 9.261736 10.705429 9.041696 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184148 2.624529 34 H 2.746416 1.088995 2.863248 4.224678 3.072342 35 H 2.167545 4.191448 3.541564 1.090542 2.755586 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424239 2.713668 3.780687 3.754843 39 H 3.754621 3.880249 2.130405 3.633749 4.938845 40 H 5.160709 5.067990 3.424296 5.641655 6.474511 41 H 5.625666 5.706042 3.422494 5.392154 7.024244 42 H 4.987947 2.864166 3.752791 6.272082 5.569086 43 H 4.950316 5.421685 7.181548 5.813782 3.495956 44 H 6.467529 4.458258 4.880718 7.254565 7.021155 45 H 6.338561 6.920611 8.607335 6.861660 4.845967 46 H 4.582873 5.062829 6.147750 4.727716 3.726420 47 H 8.289244 8.742237 10.415550 8.629909 6.866062 48 H 7.054415 7.379886 8.513114 7.064617 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796696 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512204 4.146614 6.838983 4.231649 4.779707 22 C 6.655548 7.280630 1.367524 8.010967 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900530 7.769765 1.475712 9.254050 9.142607 25 C 4.684384 4.172364 7.311611 5.295851 4.835217 26 C 9.124102 9.134300 2.510020 10.489378 10.501546 27 C 8.073695 7.529182 2.484021 9.380166 8.907309 28 C 10.313382 10.123053 3.780481 11.671351 11.503164 29 C 9.392476 8.694714 3.763646 10.680727 10.061188 30 C 10.434961 9.928162 4.269690 11.759683 11.305399 31 C 11.782692 11.147538 5.704853 13.092398 12.514311 32 H 2.751629 3.851078 4.310075 3.981718 4.821302 33 H 4.138234 4.472328 3.619660 5.461277 5.724296 34 H 2.923686 4.160112 4.698722 4.202659 5.157698 35 H 4.564434 3.834091 4.110043 5.586317 4.990230 36 H 3.375779 3.006448 5.356516 4.162741 3.855260 37 H 4.557379 4.631745 4.321671 5.525831 5.585495 38 H 3.997460 2.872393 4.913060 5.045462 4.186746 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413440 4.633246 7.090491 4.059980 5.146730 43 H 7.572834 8.317700 2.212357 8.917990 9.575037 44 H 5.568855 4.711397 8.037542 6.063853 5.265447 45 H 9.262026 9.535380 2.740326 10.627911 10.875469 46 H 7.296736 6.558376 2.673252 8.561044 7.928147 47 H 11.252746 11.158061 4.654798 12.618370 12.535889 48 H 9.717805 8.765429 4.630817 10.952208 10.099591 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793434 8.844269 0.000000 24 C 7.842906 2.537896 9.783396 0.000000 25 C 2.091282 7.716059 5.337619 8.015667 0.000000 26 C 8.968588 3.031573 11.090635 1.400531 9.218913 27 C 7.911769 3.763487 9.721581 1.400280 7.722716 28 C 9.999024 4.411666 12.189176 2.421699 10.037896 29 C 9.059538 4.946478 10.951927 2.422017 8.677945 30 C 10.040941 5.207937 12.127682 2.794162 9.793548 31 C 11.272928 6.619143 13.399376 4.229348 10.874117 32 H 4.832728 4.221107 4.846569 5.693976 5.970465 33 H 3.238958 3.841563 6.110555 4.617354 3.884534 34 H 2.644532 4.519193 5.146455 5.957264 4.136236 35 H 6.343421 4.880599 5.735333 4.918561 6.513548 36 H 6.019904 5.791771 4.337560 6.413331 6.495714 37 H 6.910564 4.657014 5.955679 5.393450 7.551915 38 H 3.704683 5.656252 5.087377 5.588687 3.184519 39 H 4.595941 7.261576 3.369160 7.389750 4.182966 40 H 4.722145 8.516182 2.161388 9.973688 6.026406 41 H 5.584148 9.420611 2.144251 9.811961 5.309046 42 H 1.080325 6.935557 4.875543 8.213533 3.150641 43 H 7.626836 1.079885 9.814519 2.942677 8.520646 44 H 3.135540 8.553155 5.900935 8.605742 1.080410 45 H 9.184286 2.744570 11.344296 2.162199 9.659381 46 H 7.221977 4.025506 8.807298 2.146580 6.913771 47 H 10.899172 5.074821 13.184700 3.404353 11.000448 48 H 9.326903 5.884771 11.093177 3.404988 8.707368 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757493 4.828221 6.832120 6.066809 6.965425 34 H 7.023431 6.362508 8.230690 7.672592 8.517336 35 H 6.212367 4.762267 7.163731 5.942834 7.048792 36 H 7.669813 6.423043 8.738875 7.661722 8.736519 37 H 6.492502 5.654662 7.606948 6.901291 7.786408 38 H 6.948170 5.177793 7.789832 6.254132 7.489414 39 H 8.782788 6.971156 9.663789 8.044023 9.336554 40 H 11.151002 10.207371 12.381707 11.535190 12.558735 41 H 11.193704 9.449229 12.122564 10.524487 11.819393 42 H 9.270881 8.448409 10.383506 9.653793 10.558122 43 H 2.929469 4.299335 4.257899 5.300036 5.282889 44 H 9.812742 8.162251 10.524444 8.998375 10.153224 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279806 3.311405 0.000000 34 H 9.881637 2.593496 1.778245 0.000000 35 H 8.298139 3.058454 4.283798 4.731119 0.000000 36 H 10.024220 2.492585 4.743927 4.530576 1.775881 37 H 9.105306 2.474358 4.898116 4.856639 1.774419 38 H 8.656421 4.034876 2.572683 3.479115 3.481534 39 H 10.486960 4.306994 4.508516 4.617253 3.520158 40 H 13.918162 4.511765 6.141405 4.678059 6.461833 41 H 12.964748 5.797300 6.571440 6.157510 5.546185 42 H 11.838349 4.756450 3.632051 2.540603 6.742314 43 H 6.622804 5.156435 4.671925 5.293441 5.938701 44 H 11.138620 6.907504 4.774805 5.187902 7.120410 45 H 4.583631 6.828213 6.012153 7.076316 6.644631 46 H 4.597357 5.589825 4.283229 5.827540 3.960708 47 H 2.675805 8.947586 7.746683 9.088706 8.163803 48 H 2.675812 8.059966 6.517567 8.175654 6.188148 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980073 4.815710 0.000000 39 H 3.152540 4.691464 2.393580 0.000000 40 H 4.970557 6.179400 6.022933 4.948347 0.000000 41 H 4.520234 6.286865 4.733694 2.493945 4.298062 42 H 6.245972 7.042934 4.522059 5.254053 4.318848 43 H 6.830350 5.623625 6.644740 8.319407 9.355931 44 H 7.183435 8.308053 3.708364 4.557559 6.825330 45 H 7.949715 6.655157 7.500113 9.294507 11.201769 46 H 5.631570 5.100234 4.219226 5.944298 9.440555 47 H 9.706798 8.492899 8.836096 10.724627 13.291466 48 H 7.932145 7.349011 6.309530 8.009286 11.863954 41 42 43 44 45 41 H 0.000000 42 H 6.041891 0.000000 43 H 10.463815 7.606611 0.000000 44 H 5.539632 4.166563 9.360727 0.000000 45 H 11.637219 9.364677 2.295272 10.334938 0.000000 46 H 8.426098 7.827871 4.765967 7.323228 4.294920 47 H 13.175583 11.237051 4.714673 11.497251 2.454835 48 H 10.460053 10.014732 6.315966 8.904587 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293764830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872596066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000513 -0.000003438 -0.000002325 2 9 0.000000371 -0.000002284 -0.000000335 3 9 -0.000000383 0.000001995 0.000000431 4 8 -0.000000315 0.000001658 0.000000623 5 7 0.000000288 -0.000000777 0.000003449 6 7 -0.000000126 -0.000000475 -0.000001509 7 7 -0.000000015 0.000000572 0.000004218 8 7 0.000000335 -0.000000808 0.000005641 9 7 -0.000000358 0.000001886 -0.000000596 10 6 -0.000000055 0.000000116 0.000000208 11 6 0.000000026 -0.000000343 -0.000001744 12 6 0.000000170 -0.000001354 0.000001386 13 6 -0.000000213 0.000000639 0.000000246 14 6 -0.000000279 0.000001125 -0.000003098 15 6 0.000000307 -0.000001257 -0.000001929 16 6 0.000000209 -0.000000516 -0.000000194 17 6 -0.000000359 0.000002416 0.000000670 18 6 0.000000215 -0.000001533 -0.000001781 19 6 -0.000000008 -0.000000180 -0.000000028 20 6 -0.000000493 0.000002875 0.000000654 21 6 0.000000391 -0.000001843 0.000004088 22 6 0.000000541 -0.000003205 -0.000002079 23 6 -0.000000216 0.000001557 0.000000510 24 6 0.000000122 -0.000000789 -0.000001548 25 6 -0.000000005 0.000000673 0.000005501 26 6 0.000000366 -0.000001754 -0.000002069 27 6 -0.000000171 0.000000991 -0.000000909 28 6 0.000000104 -0.000000988 -0.000001923 29 6 -0.000000120 0.000001524 -0.000000421 30 6 -0.000000065 0.000000611 -0.000001116 31 6 -0.000000441 0.000001339 -0.000000605 32 1 0.000000199 -0.000001353 -0.000002181 33 1 0.000000268 -0.000001460 0.000001550 34 1 0.000000514 -0.000002515 0.000001093 35 1 -0.000000448 0.000002165 -0.000002697 36 1 -0.000000378 0.000001736 -0.000003049 37 1 -0.000000207 0.000000689 -0.000004449 38 1 -0.000000217 0.000001814 0.000001908 39 1 -0.000000581 0.000003387 0.000000798 40 1 0.000000213 -0.000001181 -0.000000184 41 1 -0.000000729 0.000004220 0.000000924 42 1 0.000000544 -0.000002813 0.000003788 43 1 0.000000734 -0.000004358 -0.000002323 44 1 -0.000000160 0.000001643 0.000006566 45 1 0.000000471 -0.000003081 -0.000002564 46 1 -0.000000302 0.000001615 -0.000000460 47 1 0.000000255 -0.000001826 -0.000002135 48 1 -0.000000517 0.000002882 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006566 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000047 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 139 238 DE= -6.37D-11 DEPred=-3.49D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.79821269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.939300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701341 2.596189 2 9 0 -3.549686 -0.999797 1.766536 3 9 0 -6.991865 -0.956858 -1.398964 4 8 0 -0.814833 0.236474 -1.265654 5 7 0 -2.119177 2.019125 0.700674 6 7 0 1.555769 -1.052693 0.249864 7 7 0 -1.848923 2.725759 -0.421598 8 7 0 -3.658753 3.572147 0.623502 9 7 0 8.633142 0.990343 -1.670468 10 6 0 -1.514147 -0.222373 -0.134591 11 6 0 -0.878718 -1.580861 0.288815 12 6 0 -1.367174 0.817514 1.004016 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818951 -2.561862 -0.886566 15 6 0 0.489497 -1.408410 0.897813 16 6 0 -3.943044 -0.806077 0.487346 17 6 0 -3.470915 -0.247503 -1.767019 18 6 0 2.659021 -0.984279 1.074836 19 6 0 -5.286139 -0.988389 0.208172 20 6 0 -4.810075 -0.419805 -2.100271 21 6 0 -3.203772 2.529758 1.300517 22 6 0 2.417582 -1.300399 2.383231 23 6 0 -5.695401 -0.787344 -1.100641 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799259 3.644584 -0.421979 26 6 0 5.152259 -0.726580 1.207343 27 6 0 3.990499 -0.017013 -0.785789 28 6 0 6.357687 -0.323875 0.655582 29 6 0 5.190530 0.387194 -1.349119 30 6 0 6.379744 0.236136 -0.627242 31 6 0 7.625941 0.652961 -1.204310 32 1 0 -1.530210 -1.997645 1.061670 33 1 0 -0.313021 1.081600 1.107506 34 1 0 -1.735191 0.429377 1.952606 35 1 0 -0.160321 -2.178874 -1.666827 36 1 0 -1.815103 -2.714647 -1.308504 37 1 0 -0.436399 -3.527080 -0.546701 38 1 0 -1.012707 1.183282 -1.366109 39 1 0 -2.758108 0.033304 -2.532455 40 1 0 -5.983042 -1.274839 0.985314 41 1 0 -5.163980 -0.273355 -3.113405 42 1 0 -3.613121 2.120642 2.212745 43 1 0 3.102498 -1.307228 3.218094 44 1 0 -2.866888 4.390552 -1.200595 45 1 0 5.152773 -1.174216 2.194887 46 1 0 3.064212 0.097130 -1.336109 47 1 0 7.280695 -0.446812 1.210486 48 1 0 5.210187 0.820100 -2.342801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599900 4.266376 6.292658 0.000000 5 N 5.073739 3.506609 6.083424 2.957298 0.000000 6 N 2.560114 5.326233 8.705738 3.094915 4.810876 7 N 5.960649 4.643306 6.400529 2.824592 1.353463 8 N 7.159236 4.713926 5.975943 4.773208 2.188179 9 N 9.348039 12.813858 15.748211 9.486644 11.058620 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107308 6.372484 2.392313 3.829917 12 C 3.663066 2.940649 6.368663 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855133 14 C 3.920869 4.115326 6.398708 2.823899 5.019498 15 C 1.745048 4.151704 7.838997 3.014550 4.311849 16 C 5.234239 1.352251 3.588345 3.734384 3.369535 17 C 6.251303 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247138 9.962934 4.363003 5.656113 19 C 6.542568 2.333216 2.343797 4.864672 4.395151 20 C 7.400016 4.108183 2.353820 4.133914 4.586350 21 C 5.942868 3.576953 5.813204 4.189442 1.340487 22 C 1.715562 6.006577 10.146957 5.111247 5.867915 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622056 11.115765 5.148912 6.606774 25 C 7.097832 5.188739 6.301247 4.032983 2.089253 26 C 4.705642 8.724173 12.422787 6.530649 7.789056 27 C 4.968936 8.020886 11.039548 4.835880 6.609355 28 C 6.079628 9.992354 13.521553 7.446488 8.794823 29 C 6.287199 9.382027 12.256416 6.007834 7.765093 30 C 6.759446 10.288405 13.446885 7.222846 8.784877 31 C 8.190483 11.681274 14.707470 8.451265 10.023108 32 H 2.775281 2.360258 6.080102 3.304466 4.075739 33 H 3.334538 3.904168 7.419209 2.568646 2.075251 34 H 3.346044 2.317229 6.386493 3.352831 2.059631 35 H 4.387961 4.966487 6.945147 2.534409 5.202440 36 H 4.787584 3.924965 5.467803 3.116326 5.151491 37 H 3.827541 4.629339 7.092710 3.850252 5.928582 38 H 5.212929 4.584273 6.350718 0.972466 2.488876 39 H 6.458440 4.491683 4.493320 2.328601 3.847706 40 H 6.948981 2.570443 2.608375 5.836207 5.085339 41 H 8.352834 5.191097 2.597624 4.752809 5.391984 42 H 5.822937 3.152819 5.825064 4.845593 2.128035 43 H 2.452448 6.815650 11.105681 6.150812 6.683406 44 H 8.043888 6.190796 6.756448 4.633739 3.130106 45 H 4.439306 8.714741 12.667094 7.041144 8.081545 46 H 4.898185 7.387375 10.111357 3.882186 5.891526 47 H 6.780267 10.858736 14.518105 8.493275 9.731308 48 H 7.108246 9.845509 12.366830 6.148310 8.026206 6 7 8 9 10 6 N 0.000000 7 N 5.130252 0.000000 8 N 6.979970 2.254792 0.000000 9 N 7.612547 10.697898 12.767877 0.000000 10 C 3.203377 2.980928 4.424073 10.334267 0.000000 11 C 2.491427 4.471349 5.864648 10.046161 1.558375 12 C 3.551058 2.430197 3.603350 10.353214 1.548997 13 C 4.652164 3.361870 4.203295 11.780231 1.536037 14 C 3.034528 5.407030 6.926099 10.127917 2.553815 15 C 1.297424 4.929544 6.487617 8.869556 2.546985 16 C 5.509461 4.205400 4.389557 12.885795 2.574306 17 C 5.475738 3.644353 4.509945 12.167571 2.548410 18 C 1.379284 6.027044 7.802499 6.864833 4.411185 19 C 6.842338 5.099604 4.859977 14.184183 3.864219 20 C 6.815251 4.634754 4.967914 13.523806 3.842657 21 C 6.049055 2.199935 1.323606 12.300776 3.533921 22 C 2.314160 6.502314 7.984999 7.766154 4.791666 23 C 7.380633 5.253417 5.111337 14.449637 4.328432 24 C 2.458210 6.738659 8.669553 5.389340 5.515955 25 C 6.440656 1.321884 1.355362 11.802691 4.085029 26 C 3.736021 7.974249 9.821092 4.831787 6.818796 27 C 2.841324 6.461755 8.566167 4.832345 5.546833 28 C 4.873828 8.820943 10.747515 3.509326 7.912045 29 C 4.223921 7.475499 9.609629 3.509790 6.841005 30 C 5.069628 8.599504 10.651983 2.595179 7.922528 31 C 6.470769 9.730477 11.798595 1.159993 9.244010 32 H 3.327947 4.961070 5.978735 10.940127 2.140769 33 H 2.963635 2.720370 4.198929 9.367994 2.164683 34 H 3.990774 3.305019 3.917093 10.997440 2.197733 35 H 2.808372 5.334548 7.110476 9.347135 2.829927 36 H 4.068585 5.512328 6.830481 11.091609 2.771295 37 H 3.275033 6.411620 7.883652 10.194437 3.500352 38 H 3.769353 1.992636 4.082498 9.652578 1.934928 39 H 5.246925 3.540007 4.826451 11.463835 2.713404 40 H 7.577857 5.922426 5.387625 15.027211 4.725769 41 H 7.554732 5.218249 5.569387 13.929809 4.711392 42 H 6.374981 3.227743 2.152822 12.896817 3.924971 43 H 3.356717 7.350436 8.732395 7.730775 5.807824 44 H 7.161888 2.101101 2.150388 12.001370 4.923957 45 H 4.091005 8.430869 10.131150 5.633759 7.126030 46 H 2.472409 5.646674 7.817549 5.650009 4.744165 47 H 5.836494 9.801981 11.669109 3.492051 8.899936 48 H 4.856339 7.559999 9.748374 3.492512 7.153992 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870909 2.495295 0.000000 16 C 3.166985 3.088382 1.393891 3.838016 4.492071 17 C 3.567041 3.638492 1.394848 3.628274 4.912627 18 C 3.672784 4.411544 5.890143 4.293268 2.217670 19 C 4.447796 4.387818 2.448942 4.861074 5.831809 20 C 4.744613 4.798034 2.438513 4.689409 6.168575 21 C 4.829763 2.528396 3.456396 6.032852 5.414017 22 C 3.915461 4.551062 6.181981 4.770535 2.436318 23 C 5.075499 5.073332 2.792495 5.193699 6.529357 24 C 4.941010 5.523362 7.021051 5.352719 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160047 6.702878 8.326528 6.588479 4.722504 27 C 5.225865 5.710035 7.008853 5.442170 4.126441 28 C 7.353917 7.816499 9.424267 7.674043 5.972482 29 C 6.587249 6.980394 8.277330 6.710048 5.511135 30 C 7.538296 7.938119 9.403702 7.727693 6.302803 31 C 8.919002 9.261743 10.705432 9.041694 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184149 2.624529 34 H 2.746416 1.088995 2.863248 4.224678 3.072342 35 H 2.167545 4.191448 3.541563 1.090542 2.755587 36 H 2.171109 4.245533 2.704407 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424237 2.713672 3.780688 3.754840 39 H 3.754624 3.880246 2.130405 3.633754 4.938848 40 H 5.160706 5.067991 3.424296 5.641649 6.474509 41 H 5.625669 5.706040 3.422494 5.392158 7.024246 42 H 4.987945 2.864166 3.752784 6.272078 5.569087 43 H 4.950316 5.421682 7.181547 5.813785 3.495957 44 H 6.467530 4.458257 4.880720 7.254566 7.021154 45 H 6.338561 6.920612 8.607335 6.861661 4.845966 46 H 4.582874 5.062837 6.147754 4.727714 3.726421 47 H 8.289244 8.742242 10.415551 8.629908 6.866062 48 H 7.054415 7.379896 8.513119 7.064615 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796698 0.000000 19 C 1.383865 2.783044 7.992290 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512203 4.146604 6.838987 4.231646 4.779696 22 C 6.655546 7.280630 1.367524 8.010965 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900531 7.769768 1.475712 9.254051 9.142609 25 C 4.684389 4.172361 7.311610 5.295857 4.835215 26 C 9.124102 9.134302 2.510020 10.489378 10.501548 27 C 8.073697 7.529186 2.484021 9.380168 8.907312 28 C 10.313383 10.123056 3.780481 11.671352 11.503166 29 C 9.392480 8.694718 3.763646 10.680730 10.061192 30 C 10.434963 9.928166 4.269690 11.759686 11.305402 31 C 11.782694 11.147542 5.704853 13.092400 12.514314 32 H 2.751626 3.851080 4.310075 3.981716 4.821303 33 H 4.138234 4.472327 3.619663 5.461278 5.724294 34 H 2.923687 4.160111 4.698724 4.202659 5.157697 35 H 4.564430 3.834092 4.110045 5.586313 4.990231 36 H 3.375773 3.006451 5.356517 4.162735 3.855262 37 H 4.557374 4.631748 4.321672 5.525827 5.585497 38 H 3.997464 2.872397 4.913056 5.045467 4.186751 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413435 4.633234 7.090497 4.059972 5.146716 43 H 7.572832 8.317700 2.212357 8.917989 9.575037 44 H 5.568862 4.711395 8.037541 6.063861 5.265447 45 H 9.262025 9.535381 2.740326 10.627910 10.875471 46 H 7.296739 6.558380 2.673253 8.561047 7.928150 47 H 11.252747 11.158064 4.654797 12.618370 12.535891 48 H 9.717809 8.765434 4.630817 10.952212 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793427 8.844269 0.000000 24 C 7.842913 2.537896 9.783397 0.000000 25 C 2.091282 7.716054 5.337622 8.015670 0.000000 26 C 8.968594 3.031573 11.090636 1.400532 9.218915 27 C 7.911780 3.763487 9.721584 1.400280 7.722724 28 C 9.999033 4.411666 12.189178 2.421699 10.037901 29 C 9.059551 4.946478 10.951930 2.422017 8.677955 30 C 10.040953 5.207937 12.127684 2.794162 9.793556 31 C 11.272942 6.619143 13.399379 4.229348 10.874127 32 H 4.832726 4.221107 4.846569 5.693976 5.970465 33 H 3.238959 3.841560 6.110554 4.617359 3.884532 34 H 2.644533 4.519191 5.146454 5.957268 4.136237 35 H 6.343418 4.880602 5.735332 4.918561 6.513548 36 H 6.019899 5.791773 4.337558 6.413331 6.495714 37 H 6.910561 4.657019 5.955678 5.393449 7.551915 38 H 3.704682 5.656245 5.087383 5.588685 3.184519 39 H 4.595930 7.261577 3.369160 7.389753 4.182959 40 H 4.722145 8.516180 2.161388 9.973688 6.026414 41 H 5.584136 9.420612 2.144251 9.811964 5.309042 42 H 1.080325 6.935559 4.875531 8.213542 3.150641 43 H 7.626835 1.079885 9.814518 2.942677 8.520640 44 H 3.135540 8.553149 5.900940 8.605744 1.080410 45 H 9.184290 2.744570 11.344296 2.162199 9.659381 46 H 7.221988 4.025507 8.807302 2.146580 6.913780 47 H 10.899181 5.074821 13.184701 3.404353 11.000452 48 H 9.326918 5.884771 11.093181 3.404988 8.707381 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149329 8.073744 7.527796 8.391041 33 H 5.757497 4.828230 6.832126 6.066819 6.965434 34 H 7.023434 6.362515 8.230695 7.672600 8.517343 35 H 6.212368 4.762266 7.163731 5.942832 7.048791 36 H 7.669813 6.423043 8.738875 7.661721 8.736518 37 H 6.492501 5.654659 7.606946 6.901287 7.786404 38 H 6.948167 5.177793 7.789831 6.254134 7.489415 39 H 8.782791 6.971160 9.663792 8.044027 9.336558 40 H 11.151001 10.207373 12.381706 11.535192 12.558736 41 H 11.193707 9.449233 12.122567 10.524492 11.819397 42 H 9.270890 8.448421 10.383518 9.653808 10.558136 43 H 2.929470 4.299335 4.257899 5.300035 5.282889 44 H 9.812743 8.162258 10.524448 8.998385 10.153231 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279815 3.311404 0.000000 34 H 9.881644 2.593495 1.778245 0.000000 35 H 8.298137 3.058454 4.283799 4.731119 0.000000 36 H 10.024218 2.492585 4.743927 4.530575 1.775881 37 H 9.105302 2.474359 4.898117 4.856639 1.774419 38 H 8.656422 4.034876 2.572678 3.479113 3.481535 39 H 10.486964 4.306997 4.508513 4.617251 3.520162 40 H 13.918164 4.511761 6.141406 4.678060 6.461827 41 H 12.964752 5.797303 6.571438 6.157508 5.546188 42 H 11.838364 4.756446 3.632055 2.540605 6.742310 43 H 6.622803 5.156435 4.671921 5.293438 5.938704 44 H 11.138629 6.907505 4.774802 5.187903 7.120410 45 H 4.583630 6.828212 6.012155 7.076317 6.644633 46 H 4.597356 5.589826 4.283240 5.827547 3.960705 47 H 2.675805 8.947585 7.746688 9.088710 8.163804 48 H 2.675811 8.059967 6.517579 8.175663 6.188145 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152547 4.691470 2.393582 0.000000 40 H 4.970550 6.179394 6.022938 4.948347 0.000000 41 H 4.520238 6.286869 4.733699 2.493945 4.298062 42 H 6.245965 7.042931 4.522057 5.254041 4.318843 43 H 6.830352 5.623630 6.644732 8.319407 9.355928 44 H 7.183436 8.308054 3.708365 4.557554 6.825341 45 H 7.949715 6.655157 7.500109 9.294510 11.201767 46 H 5.631569 5.100230 4.219229 5.944303 9.440557 47 H 9.706798 8.492897 8.836094 10.724630 13.291466 48 H 7.932144 7.349006 6.309535 8.009291 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041876 0.000000 43 H 10.463816 7.606613 0.000000 44 H 5.539630 4.166563 9.360720 0.000000 45 H 11.637221 9.364685 2.295272 10.334937 0.000000 46 H 8.426102 7.827883 4.765968 7.323236 4.294920 47 H 13.175586 11.237063 4.714672 11.497254 2.454835 48 H 10.460058 10.014748 6.315966 8.904600 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293214312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872045490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3337 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2750 1649. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000598 -0.000003536 -0.000002278 2 9 0.000000397 -0.000002246 -0.000000374 3 9 -0.000000300 0.000002016 0.000000482 4 8 -0.000000256 0.000001677 0.000000643 5 7 0.000000326 -0.000000866 0.000003250 6 7 0.000000115 -0.000000381 -0.000001686 7 7 -0.000000103 0.000000476 0.000004085 8 7 0.000000236 -0.000000661 0.000005749 9 7 -0.000000349 0.000001964 -0.000000510 10 6 -0.000000035 0.000000225 0.000000132 11 6 -0.000000009 -0.000000364 -0.000001771 12 6 0.000000252 -0.000001374 0.000001526 13 6 -0.000000050 0.000000703 0.000000270 14 6 -0.000000240 0.000001166 -0.000003033 15 6 0.000000119 -0.000001228 -0.000001836 16 6 0.000000017 -0.000000586 -0.000000018 17 6 -0.000000404 0.000002350 0.000000553 18 6 0.000000252 -0.000001540 -0.000001800 19 6 0.000000068 -0.000000146 0.000000076 20 6 -0.000000496 0.000002857 0.000000678 21 6 0.000000296 -0.000001637 0.000004166 22 6 0.000000492 -0.000003228 -0.000002194 23 6 -0.000000317 0.000001572 0.000000307 24 6 0.000000092 -0.000000798 -0.000001551 25 6 0.000000054 0.000000560 0.000005549 26 6 0.000000192 -0.000001809 -0.000002002 27 6 -0.000000181 0.000000859 -0.000000746 28 6 0.000000177 -0.000001112 -0.000001683 29 6 -0.000000402 0.000001641 -0.000000654 30 6 -0.000000167 0.000000610 -0.000000976 31 6 -0.000000102 0.000001346 -0.000000919 32 1 0.000000171 -0.000001388 -0.000002149 33 1 0.000000321 -0.000001518 0.000001593 34 1 0.000000488 -0.000002545 0.000001107 35 1 -0.000000425 0.000002171 -0.000002736 36 1 -0.000000355 0.000001739 -0.000003040 37 1 -0.000000212 0.000000706 -0.000004424 38 1 -0.000000314 0.000001773 0.000001899 39 1 -0.000000577 0.000003382 0.000000792 40 1 0.000000187 -0.000001142 -0.000000195 41 1 -0.000000696 0.000004197 0.000000952 42 1 0.000000629 -0.000002841 0.000003746 43 1 0.000000697 -0.000004358 -0.000002315 44 1 -0.000000150 0.000001626 0.000006560 45 1 0.000000479 -0.000003063 -0.000002633 46 1 -0.000000296 0.000001654 -0.000000456 47 1 0.000000285 -0.000001829 -0.000002142 48 1 -0.000000500 0.000002925 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000048 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -1.55D-11 DEPred=-3.94D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.04971200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 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3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92113 0.00000 0.00000 0.00001 0.00001 -0.92112 D31 1.25055 0.00000 0.00000 0.00001 0.00001 1.25055 D32 -2.98698 0.00000 0.00000 0.00001 0.00001 -2.98698 D33 -2.99194 0.00000 0.00000 0.00001 0.00001 -2.99193 D34 -0.82026 0.00000 0.00000 0.00001 0.00001 -0.82025 D35 1.22539 0.00000 0.00000 0.00001 0.00001 1.22540 D36 1.17490 0.00000 0.00000 0.00001 0.00001 1.17490 D37 -2.93661 0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89096 0.00000 0.00000 0.00001 0.00001 -0.89095 D39 1.23017 0.00000 0.00000 0.00000 0.00000 1.23018 D40 -0.85398 0.00000 0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 0.00000 0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 0.00000 0.00000 -2.99821 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90638 -0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 0.00000 0.00000 0.00000 0.00000 -0.88801 D46 -2.97216 0.00000 0.00000 0.00000 0.00000 -2.97216 D47 1.20383 0.00000 0.00000 0.00000 0.00000 1.20383 D48 -3.07150 0.00000 0.00000 0.00001 0.00001 -3.07150 D49 0.06364 0.00000 0.00000 0.00001 0.00001 0.06365 D50 1.14882 0.00000 0.00000 0.00001 0.00001 1.14882 D51 -1.99922 0.00000 0.00000 0.00001 0.00001 -1.99921 D52 -0.96988 0.00000 0.00000 0.00001 0.00001 -0.96987 D53 2.16527 0.00000 0.00000 0.00001 0.00001 2.16528 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22224 0.00000 0.00000 0.00001 0.00001 -1.22224 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 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0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13045 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 -0.00000 -0.00000 -2.92632 D90 0.21690 0.00000 0.00000 -0.00000 -0.00000 0.21690 D91 0.22995 0.00000 0.00000 -0.00000 -0.00000 0.22995 D92 -2.91002 0.00000 0.00000 -0.00000 -0.00000 -2.91002 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.752118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701365 2.596181 2 9 0 -3.549683 -0.999770 1.766543 3 9 0 -6.991871 -0.956853 -1.398948 4 8 0 -0.814835 0.236464 -1.265666 5 7 0 -2.119163 2.019125 0.700666 6 7 0 1.555766 -1.052697 0.249861 7 7 0 -1.848922 2.725751 -0.421614 8 7 0 -3.658734 3.572153 0.623506 9 7 0 8.633136 0.990372 -1.670448 10 6 0 -1.514146 -0.222377 -0.134599 11 6 0 -0.878721 -1.580867 0.288808 12 6 0 -1.367160 0.817512 1.004004 13 6 0 -2.998763 -0.433023 -0.467691 14 6 0 -0.818954 -2.561868 -0.886572 15 6 0 0.489494 -1.408420 0.897808 16 6 0 -3.943043 -0.806062 0.487353 17 6 0 -3.470919 -0.247514 -1.767020 18 6 0 2.659018 -0.984288 1.074834 19 6 0 -5.286141 -0.988372 0.208184 20 6 0 -4.810080 -0.419815 -2.100267 21 6 0 -3.203748 2.529765 1.300521 22 6 0 2.417579 -1.300418 2.383227 23 6 0 -5.695405 -0.787340 -1.100630 24 6 0 3.954065 -0.573989 0.498439 25 6 0 -2.799254 3.644580 -0.421987 26 6 0 5.152254 -0.726583 1.207345 27 6 0 3.990494 -0.017005 -0.785783 28 6 0 6.357681 -0.323870 0.655589 29 6 0 5.190524 0.387209 -1.349109 30 6 0 6.379738 0.236149 -0.627232 31 6 0 7.625934 0.652982 -1.204296 32 1 0 -1.530216 -1.997649 1.061663 33 1 0 -0.313006 1.081594 1.107483 34 1 0 -1.735169 0.429380 1.952600 35 1 0 -0.160323 -2.178882 -1.666833 36 1 0 -1.815106 -2.714653 -1.308511 37 1 0 -0.436404 -3.527087 -0.546706 38 1 0 -1.012713 1.183270 -1.366128 39 1 0 -2.758114 0.033283 -2.532461 40 1 0 -5.983043 -1.274810 0.985331 41 1 0 -5.163988 -0.273375 -3.113402 42 1 0 -3.613085 2.120656 2.212757 43 1 0 3.102494 -1.307252 3.218090 44 1 0 -2.866890 4.390545 -1.200606 45 1 0 5.152769 -1.174225 2.194886 46 1 0 3.064207 0.097139 -1.336103 47 1 0 7.280689 -0.446808 1.210492 48 1 0 5.210180 0.820122 -2.342789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755348 4.676626 0.000000 4 O 4.599909 4.266376 6.292658 0.000000 5 N 5.073746 3.506595 6.083429 2.957299 0.000000 6 N 2.560114 5.326230 8.705737 3.094916 4.810864 7 N 5.960663 4.643289 6.400522 2.824591 1.353463 8 N 7.159240 4.713905 5.975953 4.773212 2.188179 9 N 9.348039 12.813846 15.748214 9.486642 11.058591 10 C 3.851073 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107316 6.372481 2.392313 3.829916 12 C 3.663073 2.940644 6.368667 2.407091 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855133 14 C 3.920864 4.115343 6.398711 2.823897 5.019498 15 C 1.745048 4.151704 7.838994 3.014554 4.311846 16 C 5.234237 1.352251 3.588345 3.734384 3.369529 17 C 6.251302 3.613608 3.610504 2.745974 3.613084 18 C 2.534346 6.247132 9.962931 4.363007 5.656102 19 C 6.542563 2.333216 2.343797 4.864672 4.395148 20 C 7.400013 4.108183 2.353820 4.133914 4.586359 21 C 5.942869 3.576936 5.813219 4.189446 1.340487 22 C 1.715562 6.006571 10.146951 5.111255 5.867913 23 C 7.497675 3.587469 1.341101 4.989527 4.889829 24 C 3.981616 7.622048 11.115763 5.148914 6.606757 25 C 7.097843 5.188718 6.301244 4.032985 2.089253 26 C 4.705642 8.724164 12.422784 6.530650 7.789039 27 C 4.968936 8.020877 11.039548 4.835878 6.609331 28 C 6.079628 9.992344 13.521551 7.446488 8.794802 29 C 6.287198 9.382016 12.256416 6.007830 7.765066 30 C 6.759446 10.288394 13.446885 7.222844 8.784852 31 C 8.190483 11.681263 14.707471 8.451263 10.023080 32 H 2.775280 2.360268 6.080094 3.304465 4.075739 33 H 3.334554 3.904167 7.419212 2.568641 2.075251 34 H 3.346043 2.317228 6.386503 3.352830 2.059631 35 H 4.387957 4.966501 6.945154 2.534406 5.202438 36 H 4.787579 3.924988 5.467809 3.116323 5.151494 37 H 3.827531 4.629358 7.092712 3.850250 5.928581 38 H 5.212945 4.584267 6.350711 0.972466 2.488879 39 H 6.458440 4.491683 4.493320 2.328601 3.847718 40 H 6.948976 2.570443 2.608374 5.836207 5.085333 41 H 8.352830 5.191097 2.597624 4.752808 5.391996 42 H 5.822931 3.152806 5.825089 4.845597 2.128035 43 H 2.452447 6.815643 11.105675 6.150820 6.683405 44 H 8.043901 6.190774 6.756439 4.633741 3.130106 45 H 4.439306 8.714734 12.667090 7.041148 8.081532 46 H 4.898185 7.387365 10.111358 3.882182 5.891501 47 H 6.780267 10.858726 14.518103 8.493276 9.731288 48 H 7.108246 9.845497 12.366832 6.148305 8.026175 6 7 8 9 10 6 N 0.000000 7 N 5.130248 0.000000 8 N 6.979960 2.254793 0.000000 9 N 7.612548 10.697881 12.767845 0.000000 10 C 3.203373 2.980925 4.424074 10.334260 0.000000 11 C 2.491427 4.471347 5.864648 10.046162 1.558375 12 C 3.551043 2.430197 3.603350 10.353188 1.548997 13 C 4.652162 3.361862 4.203297 11.780227 1.536037 14 C 3.034530 5.407027 6.926102 10.127926 2.553816 15 C 1.297424 4.929547 6.487614 8.869557 2.546985 16 C 5.509458 4.205386 4.389549 12.885789 2.574307 17 C 5.475736 3.644352 4.509961 12.167573 2.548410 18 C 1.379284 6.027044 7.802488 6.864834 4.411183 19 C 6.842336 5.099591 4.859972 14.184179 3.864219 20 C 6.815250 4.634752 4.967932 13.523810 3.842657 21 C 6.049040 2.199935 1.323606 12.300740 3.533923 22 C 2.314160 6.502322 7.984994 7.766154 4.791668 23 C 7.380631 5.253409 5.111346 14.449638 4.328432 24 C 2.458210 6.738653 8.669535 5.389341 5.515950 25 C 6.440651 1.321884 1.355363 11.802669 4.085027 26 C 3.736021 7.974245 9.821074 4.831787 6.818792 27 C 2.841323 6.461742 8.566144 4.832346 5.546826 28 C 4.873828 8.820935 10.747492 3.509326 7.912039 29 C 4.223921 7.475482 9.609602 3.509792 6.840997 30 C 5.069627 8.599490 10.651956 2.595179 7.922521 31 C 6.470770 9.730460 11.798566 1.159993 9.244002 32 H 3.327948 4.961068 5.978734 10.940128 2.140769 33 H 2.963616 2.720373 4.198930 9.367960 2.164682 34 H 3.990754 3.305019 3.917092 10.997406 2.197734 35 H 2.808375 5.334544 7.110480 9.347144 2.829927 36 H 4.068587 5.512325 6.830488 11.091617 2.771297 37 H 3.275037 6.411617 7.883654 10.194449 3.500352 38 H 3.769357 1.992636 4.082503 9.652576 1.934927 39 H 5.246925 3.540013 4.826473 11.463841 2.713403 40 H 7.577855 5.922410 5.387613 15.027205 4.725769 41 H 7.554731 5.218251 5.569412 13.929816 4.711391 42 H 6.374962 3.227742 2.152822 12.896773 3.924975 43 H 3.356716 7.350447 8.732391 7.730775 5.807826 44 H 7.161887 2.101101 2.150388 12.001355 4.923955 45 H 4.091005 8.430869 10.131136 5.633759 7.126028 46 H 2.472408 5.646656 7.817526 5.650010 4.744157 47 H 5.836494 9.801974 11.669086 3.492050 8.899931 48 H 4.856339 7.559977 9.748344 3.492514 7.153983 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075551 0.000000 15 C 1.507525 2.900554 3.870907 2.495294 0.000000 16 C 3.166988 3.088381 1.393891 3.838028 4.492070 17 C 3.567036 3.638497 1.394848 3.628270 4.912625 18 C 3.672784 4.411531 5.890141 4.293269 2.217670 19 C 4.447797 4.387819 2.448942 4.861084 5.831807 20 C 4.744608 4.798039 2.438513 4.689407 6.168572 21 C 4.829763 2.528396 3.456401 6.032856 5.414011 22 C 3.915461 4.551058 6.181979 4.770533 2.436318 23 C 5.075496 5.073336 2.792495 5.193702 6.529354 24 C 4.941010 5.523343 7.021047 5.352722 3.585948 25 C 5.612394 3.475148 4.082737 6.531265 6.171752 26 C 6.160047 6.702861 8.326524 6.588482 4.722504 27 C 5.225865 5.710010 7.008849 5.442176 4.126441 28 C 7.353917 7.816478 9.424263 7.674047 5.972482 29 C 6.587248 6.980367 8.277325 6.710055 5.511135 30 C 7.538296 7.938094 9.403697 7.727699 6.302803 31 C 8.919003 9.261717 10.705428 9.041701 7.719909 32 H 1.093370 2.820469 2.635073 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184144 2.624526 34 H 2.746415 1.088995 2.863253 4.224678 3.072331 35 H 2.167545 4.191444 3.541568 1.090542 2.755586 36 H 2.171109 4.245536 2.704414 1.092563 3.447502 37 H 2.163678 4.706012 4.018104 1.092474 2.726290 38 H 3.224472 2.424239 2.713667 3.780685 3.754848 39 H 3.754617 3.880252 2.130405 3.633744 4.938846 40 H 5.160709 5.067991 3.424296 5.641662 6.474507 41 H 5.625662 5.706046 3.422494 5.392151 7.024242 42 H 4.987945 2.864166 3.752795 6.272084 5.569077 43 H 4.950316 5.421679 7.181545 5.813782 3.495956 44 H 6.467529 4.458257 4.880713 7.254565 7.021157 45 H 6.338562 6.920599 8.607333 6.861662 4.845967 46 H 4.582873 5.062811 6.147749 4.727721 3.726421 47 H 8.289244 8.742222 10.415548 8.629912 6.866062 48 H 7.054415 7.379867 8.513114 7.064622 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630544 6.796697 0.000000 19 C 1.383865 2.783043 7.992286 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512200 4.146622 6.838971 4.231648 4.779716 22 C 6.655542 7.280629 1.367524 8.010960 8.550803 23 C 2.364912 2.384077 8.635265 1.385968 1.384972 24 C 7.900526 7.769768 1.475712 9.254046 9.142609 25 C 4.684375 4.172367 7.311608 5.295844 4.835220 26 C 9.124097 9.134302 2.510020 10.489373 10.501548 27 C 8.073692 7.529186 2.484021 9.380164 8.907313 28 C 10.313377 10.123056 3.780481 11.671347 11.503167 29 C 9.392473 8.694718 3.763646 10.680726 10.061194 30 C 10.434956 9.928166 4.269690 11.759681 11.305403 31 C 11.782688 11.147543 5.704853 13.092396 12.514317 32 H 2.751627 3.851071 4.310075 3.981713 4.821294 33 H 4.138235 4.472328 3.619649 5.461279 5.724297 34 H 2.923692 4.160118 4.698703 4.202666 5.157706 35 H 4.564441 3.834092 4.110046 5.586323 4.990232 36 H 3.375790 3.006446 5.356518 4.162750 3.855259 37 H 4.557386 4.631743 4.321673 5.525837 5.585493 38 H 3.997458 2.872392 4.913065 5.045460 4.186746 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647406 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413440 4.633256 7.090474 4.059985 5.146743 43 H 7.572827 8.317699 2.212357 8.917982 9.575035 44 H 5.568845 4.711398 8.037544 6.063844 5.265448 45 H 9.262020 9.535381 2.740326 10.627905 10.875469 46 H 7.296734 6.558380 2.673252 8.561044 7.928152 47 H 11.252741 11.158064 4.654797 12.618365 12.535891 48 H 9.717802 8.765435 4.630817 10.952208 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793441 8.844264 0.000000 24 C 7.842889 2.537896 9.783395 0.000000 25 C 2.091282 7.716059 5.337618 8.015661 0.000000 26 C 8.968570 3.031573 11.090633 1.400531 9.218908 27 C 7.911752 3.763487 9.721583 1.400280 7.722708 28 C 9.999005 4.411665 12.189176 2.421699 10.037889 29 C 9.059519 4.946478 10.951930 2.422017 8.677936 30 C 10.040921 5.207937 12.127683 2.794162 9.793539 31 C 11.272907 6.619144 13.399379 4.229348 10.874107 32 H 4.832726 4.221106 4.846562 5.693976 5.970462 33 H 3.238959 3.841562 6.110557 4.617335 3.884534 34 H 2.644532 4.519177 5.146463 5.957241 4.136236 35 H 6.343420 4.880600 5.735338 4.918565 6.513548 36 H 6.019908 5.791771 4.337564 6.413334 6.495715 37 H 6.910564 4.657013 5.955681 5.393453 7.551915 38 H 3.704686 5.656259 5.087376 5.588690 3.184521 39 H 4.595951 7.261579 3.369160 7.389755 4.182973 40 H 4.722142 8.516173 2.161388 9.973682 6.026397 41 H 5.584160 9.420610 2.144251 9.811965 5.309053 42 H 1.080325 6.935540 4.875554 8.213511 3.150641 43 H 7.626825 1.079885 9.814513 2.942677 8.520647 44 H 3.135540 8.553159 5.900931 8.605742 1.080410 45 H 9.184269 2.744570 11.344293 2.162199 9.659377 46 H 7.221961 4.025507 8.807301 2.146580 6.913763 47 H 10.899152 5.074821 13.184698 3.404353 11.000441 48 H 9.326884 5.884771 11.093182 3.404988 8.707357 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527796 8.391042 33 H 5.757477 4.828197 6.832101 6.066783 6.965402 34 H 7.023408 6.362485 8.230666 7.672568 8.517311 35 H 6.212371 4.762273 7.163735 5.942840 7.048797 36 H 7.669815 6.423048 8.738878 7.661727 8.736524 37 H 6.492505 5.654667 7.606951 6.901296 7.786412 38 H 6.948174 5.177793 7.789835 6.254131 7.489415 39 H 8.782793 6.971163 9.663795 8.044031 9.336561 40 H 11.150995 10.207367 12.381700 11.535186 12.558730 41 H 11.193708 9.449236 12.122570 10.524496 11.819401 42 H 9.270857 8.448387 10.383480 9.653770 10.558097 43 H 2.929469 4.299335 4.257899 5.300036 5.282889 44 H 9.812742 8.162248 10.524443 8.998371 10.153221 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279783 3.311410 0.000000 34 H 9.881612 2.593500 1.778245 0.000000 35 H 8.298145 3.058454 4.283789 4.731116 0.000000 36 H 10.024225 2.492585 4.743925 4.530582 1.775881 37 H 9.105312 2.474359 4.898113 4.856639 1.774419 38 H 8.656421 4.034876 2.572679 3.479115 3.481531 39 H 10.486968 4.306987 4.508514 4.617258 3.520156 40 H 13.918158 4.511762 6.141407 4.678066 6.461840 41 H 12.964757 5.797291 6.571441 6.157518 5.546185 42 H 11.838322 4.756448 3.632052 2.540603 6.742314 43 H 6.622804 5.156434 4.671925 5.293424 5.938702 44 H 11.138616 6.907502 4.774805 5.187902 7.120410 45 H 4.583631 6.828214 6.012142 7.076294 6.644634 46 H 4.597357 5.589824 4.283203 5.827518 3.960714 47 H 2.675805 8.947586 7.746666 9.088682 8.163807 48 H 2.675812 8.059966 6.517540 8.175630 6.188154 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980070 4.815708 0.000000 39 H 3.152533 4.691459 2.393580 0.000000 40 H 4.970568 6.179408 6.022931 4.948347 0.000000 41 H 4.520230 6.286861 4.733694 2.493945 4.298062 42 H 6.245980 7.042935 4.522061 5.254064 4.318850 43 H 6.830350 5.623624 6.644748 8.319410 9.355920 44 H 7.183434 8.308053 3.708367 4.557565 6.825319 45 H 7.949717 6.655159 7.500118 9.294511 11.201761 46 H 5.631575 5.100239 4.219225 5.944306 9.440553 47 H 9.706802 8.492902 8.836099 10.724633 13.291459 48 H 7.932151 7.349017 6.309528 8.009294 11.863952 41 42 43 44 45 41 H 0.000000 42 H 6.041907 0.000000 43 H 10.463814 7.606592 0.000000 44 H 5.539638 4.166563 9.360732 0.000000 45 H 11.637221 9.364655 2.295271 10.334939 0.000000 46 H 8.426106 7.827851 4.765968 7.323224 4.294920 47 H 13.175588 11.237025 4.714672 11.497250 2.454835 48 H 10.460064 10.014709 6.315966 8.904581 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627182 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9298043684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8876874805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 958. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000490 -0.000003347 -0.000002290 2 9 0.000000386 -0.000002305 -0.000000450 3 9 -0.000000372 0.000001993 0.000000437 4 8 -0.000000338 0.000001652 0.000000465 5 7 0.000000145 -0.000000923 0.000003346 6 7 -0.000000053 -0.000000487 -0.000001605 7 7 0.000000113 0.000000763 0.000004215 8 7 0.000000294 -0.000000810 0.000005545 9 7 -0.000000198 0.000001905 -0.000000719 10 6 0.000000037 0.000000180 0.000000254 11 6 0.000000149 -0.000000528 -0.000001697 12 6 0.000000220 -0.000001218 0.000001518 13 6 -0.000000123 0.000000614 0.000000186 14 6 -0.000000308 0.000001158 -0.000003086 15 6 0.000000213 -0.000001246 -0.000001904 16 6 0.000000180 -0.000000581 0.000000027 17 6 -0.000000477 0.000002425 0.000000538 18 6 0.000000172 -0.000001492 -0.000001791 19 6 -0.000000039 -0.000000201 -0.000000021 20 6 -0.000000430 0.000002905 0.000000669 21 6 0.000000382 -0.000001789 0.000004222 22 6 0.000000551 -0.000003238 -0.000002078 23 6 -0.000000233 0.000001584 0.000000446 24 6 0.000000117 -0.000000793 -0.000001533 25 6 -0.000000045 0.000000676 0.000005536 26 6 0.000000380 -0.000001722 -0.000001989 27 6 -0.000000162 0.000000930 -0.000000932 28 6 0.000000196 -0.000000979 -0.000001960 29 6 -0.000000058 0.000001559 -0.000000450 30 6 0.000000030 0.000000632 -0.000001172 31 6 -0.000000780 0.000001260 -0.000000391 32 1 0.000000215 -0.000001387 -0.000002199 33 1 0.000000269 -0.000001457 0.000001639 34 1 0.000000450 -0.000002586 0.000001072 35 1 -0.000000448 0.000002170 -0.000002690 36 1 -0.000000402 0.000001754 -0.000003050 37 1 -0.000000237 0.000000704 -0.000004422 38 1 -0.000000209 0.000001828 0.000001926 39 1 -0.000000545 0.000003411 0.000000831 40 1 0.000000218 -0.000001208 -0.000000180 41 1 -0.000000745 0.000004249 0.000000957 42 1 0.000000513 -0.000002894 0.000003726 43 1 0.000000741 -0.000004370 -0.000002316 44 1 -0.000000114 0.000001628 0.000006565 45 1 0.000000462 -0.000003081 -0.000002611 46 1 -0.000000308 0.000001638 -0.000000444 47 1 0.000000227 -0.000001847 -0.000002162 48 1 -0.000000528 0.000002870 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000095 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 6.37D-12 DEPred=-9.75D-12 R=-6.53D-01 Trust test=-6.53D-01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.05146999D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 -0.00000 0.00000 -0.00000 -0.00000 1.94867 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06017 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09796 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00000 -0.00000 3.13895 D3 -0.00529 -0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84316 0.00000 0.00000 0.00002 0.00002 -2.84313 D6 -0.75741 0.00000 0.00000 0.00002 0.00002 -0.75738 D7 1.35579 0.00000 0.00000 0.00002 0.00002 1.35581 D8 3.03744 -0.00000 0.00000 -0.00000 -0.00000 3.03743 D9 0.00983 -0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00001 -0.00001 -1.02797 D11 1.05839 -0.00000 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D102 0.02403 -0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.480348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763184 -1.701312 2.596201 2 9 0 -3.549691 -0.999830 1.766526 3 9 0 -6.991858 -0.956864 -1.398987 4 8 0 -0.814829 0.236482 -1.265639 5 7 0 -2.119190 2.019126 0.700683 6 7 0 1.555772 -1.052691 0.249868 7 7 0 -1.848918 2.725768 -0.421579 8 7 0 -3.658769 3.572143 0.623492 9 7 0 8.633144 0.990316 -1.670492 10 6 0 -1.514148 -0.222370 -0.134581 11 6 0 -0.878715 -1.580856 0.288826 12 6 0 -1.367189 0.817514 1.004030 13 6 0 -2.998760 -0.433027 -0.467691 14 6 0 -0.818949 -2.561859 -0.886553 15 6 0 0.489500 -1.408400 0.897822 16 6 0 -3.943044 -0.806096 0.487338 17 6 0 -3.470909 -0.247491 -1.767019 18 6 0 2.659025 -0.984269 1.074838 19 6 0 -5.286138 -0.988409 0.208156 20 6 0 -4.810067 -0.419793 -2.100278 21 6 0 -3.203799 2.529751 1.300509 22 6 0 2.417587 -1.300374 2.383237 23 6 0 -5.695395 -0.787349 -1.100656 24 6 0 3.954074 -0.573986 0.498434 25 6 0 -2.799256 3.644590 -0.421972 26 6 0 5.152265 -0.726584 1.207336 27 6 0 3.990501 -0.017013 -0.785793 28 6 0 6.357693 -0.323886 0.655570 29 6 0 5.190532 0.387187 -1.349127 30 6 0 6.379747 0.236123 -0.627254 31 6 0 7.625944 0.652941 -1.204327 32 1 0 -1.530206 -1.997641 1.061683 33 1 0 -0.313039 1.081602 1.107535 34 1 0 -1.735217 0.429373 1.952615 35 1 0 -0.160320 -2.178872 -1.666816 36 1 0 -1.815102 -2.714644 -1.308490 37 1 0 -0.436398 -3.527077 -0.546687 38 1 0 -1.012697 1.183292 -1.366088 39 1 0 -2.758100 0.033329 -2.532448 40 1 0 -5.983043 -1.274872 0.985292 41 1 0 -5.163969 -0.273331 -3.113411 42 1 0 -3.613164 2.120627 2.212726 43 1 0 3.102503 -1.307194 3.218099 44 1 0 -2.866873 4.390563 -1.200585 45 1 0 5.152780 -1.174220 2.194879 46 1 0 3.064213 0.097134 -1.336109 47 1 0 7.280702 -0.446828 1.210470 48 1 0 5.210187 0.820091 -2.342810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755364 4.676626 0.000000 4 O 4.599889 4.266376 6.292658 0.000000 5 N 5.073728 3.506629 6.083421 2.957297 0.000000 6 N 2.560114 5.326237 8.705739 3.094911 4.810888 7 N 5.960629 4.643330 6.400542 2.824593 1.353464 8 N 7.159230 4.713954 5.975935 4.773202 2.188179 9 N 9.348038 12.813870 15.748204 9.486641 11.058645 10 C 3.851062 2.891728 5.669524 1.406729 2.467397 11 C 2.834488 3.107298 6.372487 2.392313 3.829918 12 C 3.663056 2.940656 6.368658 2.407094 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855135 14 C 3.920875 4.115303 6.398703 2.823904 5.019498 15 C 1.745048 4.151704 7.839001 3.014544 4.311852 16 C 5.234242 1.352251 3.588345 3.734385 3.369545 17 C 6.251306 3.613608 3.610504 2.745974 3.613066 18 C 2.534346 6.247145 9.962936 4.362995 5.656122 19 C 6.542575 2.333216 2.343797 4.864673 4.395157 20 C 7.400022 4.108183 2.353820 4.133914 4.586341 21 C 5.942866 3.576976 5.813188 4.189437 1.340487 22 C 1.715562 6.006585 10.146963 5.111236 5.867914 23 C 7.497688 3.587469 1.341101 4.989527 4.889822 24 C 3.981617 7.622066 11.115765 5.148907 6.606790 25 C 7.097817 5.188768 6.301257 4.032980 2.089253 26 C 4.705643 8.724184 12.422788 6.530643 7.789074 27 C 4.968936 8.020895 11.039544 4.835877 6.609372 28 C 6.079628 9.992366 13.521552 7.446484 8.794844 29 C 6.287198 9.382037 12.256410 6.007832 7.765114 30 C 6.759446 10.288416 13.446881 7.222843 8.784900 31 C 8.190482 11.681286 14.707464 8.451263 10.023132 32 H 2.775282 2.360244 6.080112 3.304466 4.075737 33 H 3.334515 3.904171 7.419206 2.568653 2.075250 34 H 3.346046 2.317232 6.386483 3.352832 2.059631 35 H 4.387965 4.966469 6.945138 2.534414 5.202442 36 H 4.787589 3.924934 5.467795 3.116332 5.151487 37 H 3.827553 4.629312 7.092705 3.850256 5.928582 38 H 5.212909 4.584281 6.350726 0.972466 2.488873 39 H 6.458440 4.491683 4.493320 2.328600 3.847691 40 H 6.948989 2.570443 2.608375 5.836208 5.085350 41 H 8.352840 5.191097 2.597623 4.752809 5.391971 42 H 5.822945 3.152837 5.825032 4.845587 2.128035 43 H 2.452448 6.815660 11.105690 6.150800 6.683403 44 H 8.043869 6.190826 6.756466 4.633736 3.130106 45 H 4.439306 8.714752 12.667097 7.041138 8.081561 46 H 4.898184 7.387381 10.111351 3.882183 5.891540 47 H 6.780268 10.858749 14.518105 8.493271 9.731330 48 H 7.108245 9.845518 12.366822 6.148310 8.026227 6 7 8 9 10 6 N 0.000000 7 N 5.130254 0.000000 8 N 6.979981 2.254792 0.000000 9 N 7.612546 10.697906 12.767902 0.000000 10 C 3.203380 2.980932 4.424071 10.334272 0.000000 11 C 2.491426 4.471351 5.864649 10.046160 1.558375 12 C 3.551075 2.430197 3.603350 10.353241 1.548997 13 C 4.652165 3.361882 4.203294 11.780231 1.536038 14 C 3.034524 5.407035 6.926095 10.127911 2.553815 15 C 1.297424 4.929540 6.487620 8.869555 2.546984 16 C 5.509463 4.205420 4.389570 12.885800 2.574307 17 C 5.475737 3.644356 4.509927 12.167563 2.548411 18 C 1.379284 6.027038 7.802508 6.864833 4.411186 19 C 6.842339 5.099624 4.859987 14.184185 3.864220 20 C 6.815251 4.634759 4.967894 13.523796 3.842658 21 C 6.049070 2.199935 1.323606 12.300810 3.533918 22 C 2.314160 6.502297 7.985000 7.766153 4.791664 23 C 7.380633 5.253430 5.111331 14.449631 4.328433 24 C 2.458210 6.738658 8.669568 5.389340 5.515958 25 C 6.440659 1.321884 1.355362 11.802701 4.085031 26 C 3.736021 7.974249 9.821112 4.831787 6.818800 27 C 2.841325 6.461757 8.566181 4.832343 5.546838 28 C 4.873828 8.820946 10.747538 3.509327 7.912049 29 C 4.223922 7.475504 9.609647 3.509789 6.841010 30 C 5.069628 8.599509 10.652005 2.595178 7.922533 31 C 6.470769 9.730483 11.798619 1.159993 9.244015 32 H 3.327947 4.961072 5.978736 10.940126 2.140769 33 H 2.963655 2.720366 4.198929 9.368028 2.164685 34 H 3.990798 3.305020 3.917094 10.997476 2.197733 35 H 2.808368 5.334554 7.110473 9.347127 2.829928 36 H 4.068582 5.512335 6.830472 11.091602 2.771292 37 H 3.275030 6.411624 7.883649 10.194428 3.500352 38 H 3.769345 1.992635 4.082492 9.652572 1.934928 39 H 5.246924 3.540001 4.826424 11.463823 2.713404 40 H 7.577859 5.922449 5.387644 15.027215 4.725769 41 H 7.554732 5.218249 5.569357 13.929794 4.711393 42 H 6.375003 3.227743 2.152822 12.896862 3.924966 43 H 3.356717 7.350416 8.732395 7.730774 5.807821 44 H 7.161886 2.101101 2.150388 12.001370 4.923960 45 H 4.091003 8.430868 10.131171 5.633760 7.126032 46 H 2.472411 5.646674 7.817558 5.650007 4.744169 47 H 5.836493 9.801985 11.669135 3.492052 8.899940 48 H 4.856341 7.560006 9.748391 3.492510 7.153998 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528209 0.000000 14 C 1.532140 3.910887 3.075540 0.000000 15 C 1.507525 2.900564 3.870910 2.495295 0.000000 16 C 3.166981 3.088383 1.393891 3.838001 4.492073 17 C 3.567048 3.638487 1.394848 3.628279 4.912629 18 C 3.672783 4.411557 5.890144 4.293268 2.217670 19 C 4.447795 4.387817 2.448942 4.861061 5.831812 20 C 4.744619 4.798027 2.438513 4.689413 6.168578 21 C 4.829763 2.528397 3.456389 6.032847 5.414024 22 C 3.915461 4.551065 6.181982 4.770538 2.436318 23 C 5.075502 5.073328 2.792495 5.193693 6.529361 24 C 4.941010 5.523381 7.021052 5.352717 3.585949 25 C 5.612397 3.475148 4.082750 6.531267 6.171749 26 C 6.160045 6.702899 8.326530 6.588474 4.722504 27 C 5.225866 5.710057 7.008854 5.442169 4.126442 28 C 7.353916 7.816522 9.424269 7.674038 5.972482 29 C 6.587250 6.980419 8.277330 6.710046 5.511136 30 C 7.538296 7.938144 9.403703 7.727688 6.302803 31 C 8.919001 9.261769 10.705433 9.041689 7.719908 32 H 1.093369 2.820460 2.635082 2.149384 2.110277 33 H 2.842351 1.091645 3.462447 4.184153 2.624530 34 H 2.746418 1.088996 2.863242 4.224676 3.072355 35 H 2.167545 4.191453 3.541556 1.090542 2.755586 36 H 2.171109 4.245529 2.704397 1.092564 3.447503 37 H 2.163678 4.706014 4.018095 1.092474 2.726295 38 H 3.224470 2.424236 2.713679 3.780693 3.754830 39 H 3.754633 3.880239 2.130405 3.633769 4.938850 40 H 5.160702 5.067992 3.424296 5.641631 6.474511 41 H 5.625677 5.706032 3.422494 5.392167 7.024250 42 H 4.987944 2.864167 3.752769 6.272069 5.569099 43 H 4.950316 5.421682 7.181548 5.813789 3.495957 44 H 6.467532 4.458257 4.880732 7.254569 7.021148 45 H 6.338559 6.920630 8.607338 6.861655 4.845965 46 H 4.582876 5.062857 6.147753 4.727715 3.726423 47 H 8.289243 8.742265 10.415554 8.629902 6.866061 48 H 7.054417 7.379921 8.513119 7.064613 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630552 6.796696 0.000000 19 C 1.383865 2.783044 7.992295 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512208 4.146583 6.839003 4.231646 4.779672 22 C 6.655552 7.280630 1.367524 8.010972 8.550807 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900536 7.769765 1.475712 9.254055 9.142606 25 C 4.684410 4.172356 7.311608 5.295878 4.835212 26 C 9.124109 9.134300 2.510020 10.489384 10.501546 27 C 8.073701 7.529181 2.484021 9.380170 8.907305 28 C 10.313390 10.123052 3.780481 11.671357 11.503163 29 C 9.392484 8.694712 3.763646 10.680732 10.061184 30 C 10.434968 9.928161 4.269690 11.759689 11.305395 31 C 11.782699 11.147535 5.704852 13.092403 12.514306 32 H 2.751625 3.851092 4.310075 3.981719 4.821316 33 H 4.138235 4.472325 3.619676 5.461277 5.724291 34 H 2.923683 4.160102 4.698749 4.202652 5.157686 35 H 4.564416 3.834093 4.110042 5.586299 4.990229 36 H 3.375750 3.006458 5.356516 4.162715 3.855266 37 H 4.557358 4.631754 4.321673 5.525812 5.585502 38 H 3.997472 2.872402 4.913042 5.045476 4.186757 39 H 3.350796 1.082977 6.587356 3.865984 2.145381 40 H 2.151582 3.865429 8.647416 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413429 4.633205 7.090523 4.059957 5.146681 43 H 7.572839 8.317699 2.212357 8.917998 9.575039 44 H 5.568886 4.711396 8.037531 6.063888 5.265451 45 H 9.262031 9.535380 2.740326 10.627916 10.875470 46 H 7.296741 6.558374 2.673252 8.561047 7.928143 47 H 11.252754 11.158061 4.654798 12.618376 12.535887 48 H 9.717812 8.765427 4.630817 10.952212 10.099585 21 22 23 24 25 21 C 0.000000 22 C 6.887825 0.000000 23 C 4.793412 8.844274 0.000000 24 C 7.842936 2.537896 9.783397 0.000000 25 C 2.091282 7.716043 5.337632 8.015672 0.000000 26 C 8.968623 3.031574 11.090638 1.400532 9.218920 27 C 7.911802 3.763486 9.721581 1.400280 7.722726 28 C 9.999065 4.411666 12.189178 2.421699 10.037909 29 C 9.059578 4.946477 10.951926 2.422017 8.677961 30 C 10.040984 5.207936 12.127682 2.794162 9.793564 31 C 11.272974 6.619142 13.399375 4.229347 10.874136 32 H 4.832725 4.221108 4.846578 5.693976 5.970468 33 H 3.238961 3.841555 6.110552 4.617383 3.884530 34 H 2.644534 4.519208 5.146444 5.957298 4.136238 35 H 6.343414 4.880603 5.735323 4.918557 6.513549 36 H 6.019886 5.791775 4.337549 6.413329 6.495716 37 H 6.910557 4.657026 5.955673 5.393447 7.551917 38 H 3.704676 5.656225 5.087391 5.588674 3.184515 39 H 4.595903 7.261574 3.369161 7.389746 4.182942 40 H 4.722152 8.516189 2.161388 9.973693 6.026441 41 H 5.584105 9.420613 2.144251 9.811959 5.309031 42 H 1.080325 6.935581 4.875502 8.213576 3.150642 43 H 7.626844 1.079885 9.814525 2.942677 8.520625 44 H 3.135540 8.553131 5.900957 8.605737 1.080410 45 H 9.184319 2.744572 11.344299 2.162199 9.659385 46 H 7.222005 4.025505 8.807297 2.146580 6.913780 47 H 10.899215 5.074822 13.184702 3.404353 11.000461 48 H 9.326944 5.884770 11.093175 3.404988 8.707388 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719986 3.720276 2.453950 2.454144 1.435185 32 H 6.803838 6.149330 8.073743 7.527797 8.391041 33 H 5.757520 4.828260 6.832154 6.066852 6.965466 34 H 7.023466 6.362545 8.230730 7.672632 8.517377 35 H 6.212362 4.762263 7.163724 5.942828 7.048785 36 H 7.669808 6.423040 8.738869 7.661718 8.736513 37 H 6.492496 5.654657 7.606939 6.901283 7.786398 38 H 6.948157 5.177785 7.789822 6.254128 7.489408 39 H 8.782785 6.971151 9.663785 8.044018 9.336549 40 H 11.151009 10.207376 12.381714 11.535196 12.558742 41 H 11.193702 9.449224 12.122561 10.524480 11.819387 42 H 9.270931 8.448452 10.383562 9.653843 10.558178 43 H 2.929471 4.299332 4.257899 5.300033 5.282887 44 H 9.812738 8.162252 10.524445 8.998381 10.153229 45 H 1.084261 3.402121 2.131750 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279849 3.311395 0.000000 34 H 9.881680 2.593489 1.778245 0.000000 35 H 8.298130 3.058453 4.283810 4.731122 0.000000 36 H 10.024212 2.492585 4.743928 4.530566 1.775881 37 H 9.105295 2.474357 4.898121 4.856638 1.774419 38 H 8.656417 4.034875 2.572678 3.479112 3.481541 39 H 10.486953 4.307010 4.508511 4.617242 3.520172 40 H 13.918168 4.511761 6.141406 4.678054 6.461810 41 H 12.964739 5.797318 6.571435 6.157496 5.546191 42 H 11.838408 4.756443 3.632059 2.540607 6.742304 43 H 6.622802 5.156437 4.671912 5.293454 5.938706 44 H 11.138628 6.907509 4.774799 5.187903 7.120412 45 H 4.583630 6.828210 6.012173 7.076348 6.644625 46 H 4.597355 5.589828 4.283270 5.827574 3.960705 47 H 2.675804 8.947584 7.746715 9.088746 8.163796 48 H 2.675811 8.059968 6.517614 8.175695 6.188142 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980084 4.815715 0.000000 39 H 3.152566 4.691485 2.393583 0.000000 40 H 4.970524 6.179373 6.022948 4.948347 0.000000 41 H 4.520250 6.286881 4.733704 2.493946 4.298062 42 H 6.245946 7.042923 4.522050 5.254010 4.318836 43 H 6.830356 5.623639 6.644709 8.319403 9.355940 44 H 7.183441 8.308057 3.708362 4.557540 6.825374 45 H 7.949709 6.655150 7.500097 9.294505 11.201776 46 H 5.631569 5.100232 4.219221 5.944293 9.440558 47 H 9.706791 8.492889 8.836086 10.724623 13.291474 48 H 7.932141 7.349003 6.309531 8.009280 11.863960 41 42 43 44 45 41 H 0.000000 42 H 6.041835 0.000000 43 H 10.463817 7.606637 0.000000 44 H 5.539626 4.166564 9.360697 0.000000 45 H 11.637219 9.364727 2.295277 10.334932 0.000000 46 H 8.426092 7.827907 4.765965 7.323228 4.294920 47 H 13.175580 11.237111 4.714674 11.497253 2.454835 48 H 10.460044 10.014781 6.315963 8.904597 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289144545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8867975773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3318. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000670 -0.000003615 -0.000002339 2 9 0.000000383 -0.000002258 -0.000000287 3 9 -0.000000291 0.000002005 0.000000496 4 8 -0.000000163 0.000001703 0.000000944 5 7 0.000000309 -0.000000813 0.000003079 6 7 0.000000219 -0.000000371 -0.000001701 7 7 -0.000000120 0.000000332 0.000004184 8 7 0.000000030 -0.000000767 0.000005845 9 7 -0.000000530 0.000001925 -0.000000343 10 6 -0.000000244 0.000000195 0.000000010 11 6 -0.000000155 -0.000000168 -0.000001928 12 6 0.000000336 -0.000001472 0.000001444 13 6 -0.000000084 0.000000771 0.000000312 14 6 -0.000000191 0.000001146 -0.000003030 15 6 0.000000070 -0.000001228 -0.000001695 16 6 -0.000000019 -0.000000526 -0.000000168 17 6 -0.000000262 0.000002410 0.000000734 18 6 0.000000363 -0.000001580 -0.000001751 19 6 0.000000171 -0.000000169 0.000000107 20 6 -0.000000603 0.000002855 0.000000683 21 6 0.000000363 -0.000001532 0.000004058 22 6 0.000000441 -0.000003201 -0.000002274 23 6 -0.000000308 0.000001556 0.000000281 24 6 0.000000070 -0.000000800 -0.000001559 25 6 0.000000253 0.000000496 0.000005591 26 6 0.000000096 -0.000001830 -0.000002077 27 6 -0.000000166 0.000000846 -0.000000648 28 6 0.000000056 -0.000001179 -0.000001584 29 6 -0.000000574 0.000001620 -0.000000707 30 6 -0.000000254 0.000000625 -0.000000853 31 6 0.000000361 0.000001416 -0.000001295 32 1 0.000000152 -0.000001396 -0.000002087 33 1 0.000000345 -0.000001531 0.000001571 34 1 0.000000500 -0.000002516 0.000001119 35 1 -0.000000411 0.000002168 -0.000002772 36 1 -0.000000299 0.000001710 -0.000003031 37 1 -0.000000168 0.000000695 -0.000004460 38 1 -0.000000377 0.000001731 0.000001892 39 1 -0.000000644 0.000003384 0.000000738 40 1 0.000000170 -0.000001135 -0.000000213 41 1 -0.000000661 0.000004190 0.000000930 42 1 0.000000654 -0.000002789 0.000003731 43 1 0.000000656 -0.000004319 -0.000002317 44 1 -0.000000198 0.000001670 0.000006571 45 1 0.000000501 -0.000003034 -0.000002584 46 1 -0.000000291 0.000001645 -0.000000493 47 1 0.000000332 -0.000001808 -0.000002097 48 1 -0.000000486 0.000002941 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006571 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000081 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 5.87D-11 DEPred=-4.48D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.10727244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410536D-03 Quartic linear search produced a step of -0.82992. Iteration 1 RMS(Cart)= 0.00002658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 0.00000 2.06617 R22 2.06291 0.00000 -0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 0.00000 -0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 0.00000 1.56199 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.671434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701357 2.596183 2 9 0 -3.549683 -0.999774 1.766538 3 9 0 -6.991864 -0.956866 -1.398960 4 8 0 -0.814833 0.236479 -1.265662 5 7 0 -2.119177 2.019126 0.700675 6 7 0 1.555768 -1.052684 0.249865 7 7 0 -1.848939 2.725759 -0.421602 8 7 0 -3.658756 3.572146 0.623521 9 7 0 8.633145 0.990331 -1.670466 10 6 0 -1.514146 -0.222368 -0.134597 11 6 0 -0.878718 -1.580857 0.288808 12 6 0 -1.367167 0.817518 1.004010 13 6 0 -2.998761 -0.433018 -0.467694 14 6 0 -0.818948 -2.561857 -0.886573 15 6 0 0.489496 -1.408409 0.897810 16 6 0 -3.943042 -0.806064 0.487348 17 6 0 -3.470915 -0.247510 -1.767023 18 6 0 2.659020 -0.984278 1.074837 19 6 0 -5.286138 -0.988380 0.208176 20 6 0 -4.810075 -0.419816 -2.100273 21 6 0 -3.203765 2.529759 1.300532 22 6 0 2.417581 -1.300411 2.383229 23 6 0 -5.695400 -0.787348 -1.100639 24 6 0 3.954069 -0.573985 0.498441 25 6 0 -2.799276 3.644583 -0.421971 26 6 0 5.152257 -0.726569 1.207351 27 6 0 3.990501 -0.017020 -0.785790 28 6 0 6.357686 -0.323867 0.655591 29 6 0 5.190533 0.387184 -1.349119 30 6 0 6.379745 0.236133 -0.627238 31 6 0 7.625943 0.652953 -1.204307 32 1 0 -1.530213 -1.997642 1.061661 33 1 0 -0.313014 1.081607 1.107491 34 1 0 -1.735175 0.429379 1.952603 35 1 0 -0.160322 -2.178866 -1.666836 36 1 0 -1.815101 -2.714647 -1.308510 37 1 0 -0.436392 -3.527074 -0.546710 38 1 0 -1.012720 1.183283 -1.366124 39 1 0 -2.758109 0.033293 -2.532461 40 1 0 -5.983040 -1.274825 0.985320 41 1 0 -5.163981 -0.273374 -3.113408 42 1 0 -3.613102 2.120643 2.212765 43 1 0 3.102496 -1.307249 3.218092 44 1 0 -2.866916 4.390550 -1.200588 45 1 0 5.152769 -1.174197 2.194899 46 1 0 3.064216 0.097117 -1.336113 47 1 0 7.280692 -0.446799 1.210498 48 1 0 5.210191 0.820083 -2.342805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755348 4.676626 0.000000 4 O 4.599910 4.266376 6.292659 0.000000 5 N 5.073748 3.506590 6.083426 2.957301 0.000000 6 N 2.560114 5.326230 8.705735 3.094917 4.810870 7 N 5.960666 4.643284 6.400518 2.824594 1.353463 8 N 7.159241 4.713899 5.975951 4.773216 2.188179 9 N 9.348040 12.813853 15.748213 9.486646 11.058624 10 C 3.851074 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107314 6.372479 2.392314 3.829916 12 C 3.663075 2.940643 6.368667 2.407091 1.449619 13 C 5.014799 2.369919 4.133587 2.419612 2.855130 14 C 3.920864 4.115339 6.398705 2.823899 5.019498 15 C 1.745048 4.151703 7.838992 3.014555 4.311849 16 C 5.234238 1.352251 3.588345 3.734384 3.369524 17 C 6.251303 3.613608 3.610504 2.745975 3.613083 18 C 2.534346 6.247134 9.962931 4.363008 5.656113 19 C 6.542564 2.333216 2.343797 4.864673 4.395144 20 C 7.400013 4.108183 2.353820 4.133915 4.586358 21 C 5.942869 3.576930 5.813218 4.189449 1.340487 22 C 1.715562 6.006574 10.146952 5.111256 5.867921 23 C 7.497675 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622052 11.115763 5.148917 6.606773 25 C 7.097845 5.188713 6.301241 4.032989 2.089253 26 C 4.705642 8.724167 12.422784 6.530652 7.789051 27 C 4.968937 8.020883 11.039549 4.835884 6.609360 28 C 6.079629 9.992348 13.521551 7.446491 8.794820 29 C 6.287200 9.382023 12.256417 6.007837 7.765099 30 C 6.759447 10.288400 13.446886 7.222849 8.784879 31 C 8.190484 11.681269 14.707471 8.451268 10.023111 32 H 2.775282 2.360265 6.080091 3.304466 4.075735 33 H 3.334559 3.904167 7.419212 2.568642 2.075251 34 H 3.346042 2.317227 6.386504 3.352830 2.059631 35 H 4.387960 4.966496 6.945143 2.534406 5.202438 36 H 4.787578 3.924982 5.467802 3.116330 5.151494 37 H 3.827530 4.629356 7.092709 3.850252 5.928581 38 H 5.212949 4.584266 6.350708 0.972466 2.488883 39 H 6.458441 4.491683 4.493320 2.328602 3.847719 40 H 6.948976 2.570443 2.608375 5.836207 5.085329 41 H 8.352831 5.191097 2.597624 4.752810 5.391995 42 H 5.822931 3.152800 5.825089 4.845600 2.128035 43 H 2.452448 6.815646 11.105677 6.150822 6.683415 44 H 8.043903 6.190768 6.756435 4.633745 3.130106 45 H 4.439305 8.714734 12.667090 7.041148 8.081536 46 H 4.898186 7.387373 10.111359 3.882191 5.891535 47 H 6.780267 10.858729 14.518103 8.493278 9.731303 48 H 7.108247 9.845506 12.366833 6.148313 8.026215 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979967 2.254793 0.000000 9 N 7.612546 10.697919 12.767889 0.000000 10 C 3.203374 2.980925 4.424075 10.334265 0.000000 11 C 2.491426 4.471348 5.864648 10.046159 1.558375 12 C 3.551047 2.430197 3.603350 10.353208 1.548997 13 C 4.652162 3.361858 4.203295 11.780231 1.536037 14 C 3.034530 5.407029 6.926102 10.127912 2.553816 15 C 1.297424 4.929551 6.487616 8.869556 2.546986 16 C 5.509458 4.205381 4.389543 12.885794 2.574306 17 C 5.475736 3.644351 4.509962 12.167574 2.548410 18 C 1.379284 6.027056 7.802499 6.864834 4.411185 19 C 6.842335 5.099587 4.859968 14.184182 3.864219 20 C 6.815249 4.634749 4.967932 13.523809 3.842657 21 C 6.049046 2.199935 1.323605 12.300777 3.533923 22 C 2.314159 6.502332 7.985002 7.766156 4.791670 23 C 7.380630 5.253405 5.111344 14.449638 4.328432 24 C 2.458209 6.738672 8.669554 5.389341 5.515954 25 C 6.440659 1.321884 1.355362 11.802713 4.085028 26 C 3.736022 7.974259 9.821087 4.831787 6.818795 27 C 2.841321 6.461775 8.566178 4.832345 5.546833 28 C 4.873828 8.820955 10.747514 3.509327 7.912043 29 C 4.223919 7.475520 9.609642 3.509790 6.841004 30 C 5.069627 8.599522 10.651990 2.595179 7.922527 31 C 6.470768 9.730496 11.798605 1.159993 9.244008 32 H 3.327948 4.961065 5.978729 10.940126 2.140768 33 H 2.963625 2.720372 4.198928 9.367985 2.164683 34 H 3.990756 3.305019 3.917092 10.997425 2.197733 35 H 2.808379 5.334546 7.110479 9.347132 2.829925 36 H 4.068588 5.512329 6.830489 11.091606 2.771299 37 H 3.275032 6.411619 7.883654 10.194424 3.500353 38 H 3.769363 1.992641 4.082507 9.652594 1.934927 39 H 5.246925 3.540013 4.826476 11.463840 2.713404 40 H 7.577853 5.922406 5.387608 15.027208 4.725769 41 H 7.554730 5.218249 5.569413 13.929814 4.711392 42 H 6.374967 3.227743 2.152822 12.896808 3.924975 43 H 3.356716 7.350458 8.732401 7.730780 5.807828 44 H 7.161896 2.101101 2.150388 12.001404 4.923956 45 H 4.091007 8.430875 10.131139 5.633759 7.126029 46 H 2.472404 5.646697 7.817566 5.650009 4.744165 47 H 5.836495 9.801992 11.669104 3.492051 8.899934 48 H 4.856336 7.560023 9.748393 3.492512 7.153991 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075549 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088380 1.393891 3.838024 4.492070 17 C 3.567036 3.638497 1.394848 3.628268 4.912625 18 C 3.672784 4.411538 5.890143 4.293268 2.217670 19 C 4.447795 4.387819 2.448942 4.861079 5.831806 20 C 4.744607 4.798039 2.438513 4.689403 6.168571 21 C 4.829762 2.528396 3.456399 6.032855 5.414013 22 C 3.915461 4.551064 6.181981 4.770532 2.436318 23 C 5.075494 5.073336 2.792495 5.193697 6.529353 24 C 4.941009 5.523354 7.021050 5.352719 3.585949 25 C 5.612395 3.475148 4.082734 6.531267 6.171756 26 C 6.160047 6.702868 8.326526 6.588481 4.722505 27 C 5.225863 5.710030 7.008854 5.442165 4.126440 28 C 7.353917 7.816489 9.424266 7.674043 5.972483 29 C 6.587246 6.980389 8.277330 6.710042 5.511134 30 C 7.538294 7.938112 9.403701 7.727690 6.302803 31 C 8.919000 9.261737 10.705432 9.041690 7.719908 32 H 1.093370 2.820467 2.635072 2.149384 2.110277 33 H 2.842355 1.091645 3.462446 4.184148 2.624533 34 H 2.746412 1.088995 2.863252 4.224676 3.072330 35 H 2.167545 4.191444 3.541563 1.090542 2.755589 36 H 2.171109 4.245536 2.704414 1.092564 3.447502 37 H 2.163678 4.706012 4.018104 1.092474 2.726288 38 H 3.224473 2.424242 2.713663 3.780687 3.754852 39 H 3.754617 3.880252 2.130405 3.633744 4.938846 40 H 5.160706 5.067991 3.424296 5.641656 6.474506 41 H 5.625661 5.706047 3.422494 5.392148 7.024242 42 H 4.987943 2.864166 3.752794 6.272082 5.569078 43 H 4.950316 5.421686 7.181548 5.813781 3.495957 44 H 6.467530 4.458257 4.880710 7.254567 7.021161 45 H 6.338564 6.920601 8.607334 6.861667 4.845969 46 H 4.582870 5.062836 6.147755 4.727705 3.726419 47 H 8.289245 8.742231 10.415550 8.629910 6.866062 48 H 7.054411 7.379893 8.513120 7.064606 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630545 6.796698 0.000000 19 C 1.383865 2.783044 7.992287 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512195 4.146623 6.838980 4.231645 4.779717 22 C 6.655544 7.280631 1.367524 8.010961 8.550804 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900529 7.769769 1.475712 9.254048 9.142609 25 C 4.684370 4.172367 7.311620 5.295839 4.835219 26 C 9.124099 9.134303 2.510020 10.489374 10.501549 27 C 8.073696 7.529188 2.484021 9.380167 8.907314 28 C 10.313380 10.123057 3.780481 11.671349 11.503168 29 C 9.392478 8.694721 3.763646 10.680729 10.061195 30 C 10.434961 9.928168 4.269690 11.759684 11.305404 31 C 11.782692 11.147545 5.704853 13.092399 12.514317 32 H 2.751624 3.851070 4.310076 3.981710 4.821292 33 H 4.138234 4.472328 3.619660 5.461279 5.724297 34 H 2.923691 4.160119 4.698707 4.202666 5.157707 35 H 4.564434 3.834084 4.110049 5.586315 4.990223 36 H 3.375785 3.006447 5.356517 4.162743 3.855257 37 H 4.557385 4.631743 4.321666 5.525835 5.585492 38 H 3.997455 2.872388 4.913073 5.045458 4.186742 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647406 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413436 4.633258 7.090482 4.059983 5.146744 43 H 7.572830 8.317701 2.212357 8.917985 9.575036 44 H 5.568840 4.711397 8.037556 6.063839 5.265446 45 H 9.262021 9.535382 2.740327 10.627905 10.875470 46 H 7.296739 6.558383 2.673253 8.561048 7.928153 47 H 11.252743 11.158065 4.654797 12.618366 12.535892 48 H 9.717808 8.765437 4.630817 10.952213 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793439 8.844265 0.000000 24 C 7.842906 2.537897 9.783396 0.000000 25 C 2.091282 7.716068 5.337615 8.015681 0.000000 26 C 8.968582 3.031573 11.090634 1.400532 9.218923 27 C 7.911782 3.763489 9.721585 1.400280 7.722744 28 C 9.999024 4.411666 12.189177 2.421699 10.037912 29 C 9.059554 4.946480 10.951932 2.422017 8.677978 30 C 10.040951 5.207938 12.127685 2.794163 9.793574 31 C 11.272941 6.619145 13.399380 4.229348 10.874148 32 H 4.832721 4.221108 4.846559 5.693977 5.970459 33 H 3.238958 3.841571 6.110557 4.617351 3.884533 34 H 2.644532 4.519180 5.146464 5.957250 4.136236 35 H 6.343419 4.880604 5.735328 4.918565 6.513549 36 H 6.019907 5.791769 4.337558 6.413332 6.495718 37 H 6.910563 4.657008 5.955678 5.393442 7.551916 38 H 3.704690 5.656266 5.087373 5.588702 3.184525 39 H 4.595954 7.261580 3.369160 7.389756 4.182975 40 H 4.722138 8.516175 2.161388 9.973684 6.026391 41 H 5.584162 9.420611 2.144251 9.811965 5.309053 42 H 1.080325 6.935546 4.875554 8.213526 3.150641 43 H 7.626834 1.079885 9.814515 2.942679 8.520658 44 H 3.135540 8.553169 5.900927 8.605763 1.080410 45 H 9.184272 2.744568 11.344293 2.162199 9.659382 46 H 7.221996 4.025510 8.807303 2.146580 6.913805 47 H 10.899168 5.074821 13.184699 3.404353 11.000460 48 H 9.326927 5.884774 11.093184 3.404988 8.707409 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803841 6.149327 8.073745 7.527794 8.391041 33 H 5.757488 4.828223 6.832116 6.066811 6.965425 34 H 7.023413 6.362502 8.230675 7.672586 8.517326 35 H 6.212375 4.762263 7.163736 5.942828 7.048791 36 H 7.669816 6.423040 8.738876 7.661717 8.736517 37 H 6.492499 5.654646 7.606941 6.901273 7.786394 38 H 6.948183 5.177812 7.789846 6.254151 7.489431 39 H 8.782794 6.971164 9.663796 8.044032 9.336562 40 H 11.150996 10.207371 12.381702 11.535190 12.558733 41 H 11.193708 9.449236 12.122570 10.524496 11.819401 42 H 9.270867 8.448415 10.383498 9.653802 10.558124 43 H 2.929469 4.299339 4.257900 5.300040 5.282892 44 H 9.812758 8.162286 10.524467 8.998416 10.153259 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279807 3.311412 0.000000 34 H 9.881629 2.593495 1.778245 0.000000 35 H 8.298136 3.058454 4.283794 4.731114 0.000000 36 H 10.024216 2.492582 4.743930 4.530578 1.775881 37 H 9.105290 2.474361 4.898116 4.856636 1.774419 38 H 8.656439 4.034876 2.572683 3.479118 3.481531 39 H 10.486969 4.306987 4.508515 4.617259 3.520149 40 H 13.918161 4.511758 6.141407 4.678066 6.461831 41 H 12.964756 5.797290 6.571441 6.157519 5.546177 42 H 11.838354 4.756442 3.632052 2.540604 6.742312 43 H 6.622807 5.156436 4.671936 5.293430 5.938705 44 H 11.138660 6.907499 4.774803 5.187902 7.120412 45 H 4.583630 6.828217 6.012146 7.076294 6.644644 46 H 4.597356 5.589822 4.283235 5.827538 3.960697 47 H 2.675805 8.947587 7.746678 9.088689 8.163810 48 H 2.675811 8.059964 6.517572 8.175652 6.188137 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980074 4.815709 0.000000 39 H 3.152538 4.691459 2.393576 0.000000 40 H 4.970559 6.179405 6.022928 4.948347 0.000000 41 H 4.520229 6.286860 4.733690 2.493945 4.298062 42 H 6.245976 7.042932 4.522066 5.254067 4.318846 43 H 6.830348 5.623618 6.644756 8.319412 9.355922 44 H 7.183438 8.308055 3.708370 4.557567 6.825313 45 H 7.949721 6.655161 7.500123 9.294512 11.201761 46 H 5.631564 5.100213 4.219249 5.944308 9.440557 47 H 9.706801 8.492894 8.836109 10.724633 13.291460 48 H 7.932138 7.348988 6.309552 8.009296 11.863957 41 42 43 44 45 41 H 0.000000 42 H 6.041909 0.000000 43 H 10.463815 7.606601 0.000000 44 H 5.539637 4.166563 9.360744 0.000000 45 H 11.637222 9.364656 2.295266 10.334945 0.000000 46 H 8.426106 7.827884 4.765972 7.323269 4.294920 47 H 13.175588 11.237039 4.714672 11.497271 2.454834 48 H 10.460063 10.014748 6.315971 8.904638 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293084792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871915929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 0.000000 0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1295 818. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000568 -0.000003440 -0.000002260 2 9 0.000000351 -0.000002230 -0.000000380 3 9 -0.000000329 0.000002012 0.000000468 4 8 -0.000000446 0.000001609 0.000000545 5 7 0.000000427 -0.000000968 0.000003396 6 7 0.000000098 -0.000000671 -0.000001770 7 7 -0.000000053 0.000000528 0.000004392 8 7 0.000000142 -0.000000581 0.000005584 9 7 -0.000000302 0.000001950 -0.000000543 10 6 -0.000000062 0.000000242 0.000000283 11 6 0.000000051 -0.000000306 -0.000001737 12 6 0.000000141 -0.000001220 0.000001562 13 6 -0.000000146 0.000000407 0.000000177 14 6 -0.000000318 0.000001181 -0.000003092 15 6 0.000000171 -0.000001058 -0.000001919 16 6 0.000000088 -0.000000708 -0.000000235 17 6 -0.000000362 0.000002538 0.000000767 18 6 0.000000137 -0.000001499 -0.000001801 19 6 0.000000132 -0.000000102 0.000000123 20 6 -0.000000476 0.000002852 0.000000628 21 6 0.000000562 -0.000001807 0.000004022 22 6 0.000000485 -0.000003207 -0.000002118 23 6 -0.000000335 0.000001574 0.000000386 24 6 0.000000097 -0.000000768 -0.000001568 25 6 -0.000000125 0.000000730 0.000005486 26 6 0.000000292 -0.000001839 -0.000002007 27 6 -0.000000195 0.000000919 -0.000000807 28 6 0.000000180 -0.000001043 -0.000001741 29 6 -0.000000309 0.000001608 -0.000000605 30 6 -0.000000102 0.000000603 -0.000000983 31 6 -0.000000287 0.000001337 -0.000000817 32 1 0.000000301 -0.000001401 -0.000002115 33 1 0.000000279 -0.000001589 0.000001594 34 1 0.000000511 -0.000002481 0.000001056 35 1 -0.000000400 0.000002160 -0.000002728 36 1 -0.000000340 0.000001768 -0.000003048 37 1 -0.000000243 0.000000682 -0.000004426 38 1 -0.000000130 0.000001769 0.000002015 39 1 -0.000000573 0.000003349 0.000000764 40 1 0.000000188 -0.000001174 -0.000000209 41 1 -0.000000735 0.000004219 0.000000924 42 1 0.000000587 -0.000002864 0.000003731 43 1 0.000000697 -0.000004367 -0.000002315 44 1 -0.000000151 0.000001643 0.000006543 45 1 0.000000471 -0.000003051 -0.000002625 46 1 -0.000000302 0.000001621 -0.000000453 47 1 0.000000265 -0.000001814 -0.000002146 48 1 -0.000000504 0.000002887 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006543 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000053 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -5.37D-11 DEPred=-6.67D-12 R= 8.04D+00 Trust test= 8.04D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.29075575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 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2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 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-3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D108 3.13697 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.351640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701333 2.596191 2 9 0 -3.549688 -0.999801 1.766534 3 9 0 -6.991863 -0.956861 -1.398971 4 8 0 -0.814832 0.236480 -1.265650 5 7 0 -2.119183 2.019126 0.700680 6 7 0 1.555770 -1.052691 0.249864 7 7 0 -1.848928 2.725763 -0.421590 8 7 0 -3.658763 3.572143 0.623506 9 7 0 8.633146 0.990328 -1.670474 10 6 0 -1.514147 -0.222370 -0.134589 11 6 0 -0.878717 -1.580857 0.288816 12 6 0 -1.367177 0.817516 1.004020 13 6 0 -2.998762 -0.433023 -0.467691 14 6 0 -0.818948 -2.561857 -0.886566 15 6 0 0.489498 -1.408405 0.897814 16 6 0 -3.943044 -0.806080 0.487344 17 6 0 -3.470913 -0.247500 -1.767020 18 6 0 2.659023 -0.984275 1.074836 19 6 0 -5.286139 -0.988393 0.208167 20 6 0 -4.810072 -0.419804 -2.100274 21 6 0 -3.203781 2.529754 1.300521 22 6 0 2.417584 -1.300393 2.383232 23 6 0 -5.695399 -0.787346 -1.100646 24 6 0 3.954072 -0.573987 0.498436 25 6 0 -2.799267 3.644584 -0.421973 26 6 0 5.152260 -0.726575 1.207344 27 6 0 3.990502 -0.017021 -0.785794 28 6 0 6.357689 -0.323873 0.655583 29 6 0 5.190534 0.387182 -1.349124 30 6 0 6.379747 0.236129 -0.627245 31 6 0 7.625944 0.652950 -1.204315 32 1 0 -1.530209 -1.997643 1.061671 33 1 0 -0.313026 1.081603 1.107513 34 1 0 -1.735195 0.429376 1.952610 35 1 0 -0.160319 -2.178867 -1.666827 36 1 0 -1.815101 -2.714643 -1.308504 37 1 0 -0.436395 -3.527075 -0.546702 38 1 0 -1.012707 1.183288 -1.366104 39 1 0 -2.758105 0.033309 -2.532454 40 1 0 -5.983043 -1.274845 0.985308 41 1 0 -5.163976 -0.273352 -3.113408 42 1 0 -3.613132 2.120635 2.212746 43 1 0 3.102499 -1.307222 3.218095 44 1 0 -2.866896 4.390554 -1.200588 45 1 0 5.152773 -1.174205 2.194891 46 1 0 3.064216 0.097118 -1.336115 47 1 0 7.280696 -0.446807 1.210487 48 1 0 5.210191 0.820082 -2.342810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073736 3.506609 6.083424 2.957298 0.000000 6 N 2.560114 5.326236 8.705738 3.094915 4.810880 7 N 5.960645 4.643306 6.400529 2.824592 1.353463 8 N 7.159234 4.713924 5.975939 4.773207 2.188179 9 N 9.348039 12.813863 15.748211 9.486646 11.058633 10 C 3.851066 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107308 6.372484 2.392313 3.829917 12 C 3.663063 2.940649 6.368663 2.407092 1.449619 13 C 5.014798 2.369919 4.133588 2.419612 2.855133 14 C 3.920870 4.115325 6.398707 2.823900 5.019498 15 C 1.745048 4.151705 7.838997 3.014548 4.311849 16 C 5.234239 1.352251 3.588345 3.734384 3.369535 17 C 6.251303 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247141 9.962935 4.363002 5.656117 19 C 6.542569 2.333216 2.343797 4.864673 4.395150 20 C 7.400017 4.108183 2.353820 4.133914 4.586350 21 C 5.942865 3.576951 5.813201 4.189441 1.340487 22 C 1.715562 6.006580 10.146958 5.111245 5.867916 23 C 7.497681 3.587468 1.341101 4.989527 4.889824 24 C 3.981617 7.622060 11.115765 5.148913 6.606781 25 C 7.097829 5.188738 6.301245 4.032983 2.089253 26 C 4.705642 8.724176 12.422787 6.530648 7.789060 27 C 4.968937 8.020891 11.039548 4.835882 6.609368 28 C 6.079628 9.992357 13.521553 7.446488 8.794829 29 C 6.287199 9.382032 12.256416 6.007837 7.765108 30 C 6.759446 10.288410 13.446885 7.222847 8.784888 31 C 8.190483 11.681279 14.707470 8.451267 10.023120 32 H 2.775281 2.360258 6.080103 3.304465 4.075738 33 H 3.334534 3.904169 7.419209 2.568646 2.075251 34 H 3.346042 2.317230 6.386494 3.352831 2.059631 35 H 4.387962 4.966486 6.945144 2.534409 5.202439 36 H 4.787585 3.924963 5.467801 3.116328 5.151490 37 H 3.827544 4.629338 7.092709 3.850253 5.928581 38 H 5.212926 4.584274 6.350718 0.972466 2.488877 39 H 6.458439 4.491683 4.493320 2.328601 3.847706 40 H 6.948983 2.570443 2.608375 5.836207 5.085339 41 H 8.352834 5.191097 2.597624 4.752809 5.391984 42 H 5.822936 3.152817 5.825059 4.845592 2.128035 43 H 2.452448 6.815654 11.105683 6.150810 6.683407 44 H 8.043884 6.190795 6.756445 4.633738 3.130107 45 H 4.439305 8.714743 12.667094 7.041143 8.081545 46 H 4.898185 7.387380 10.111357 3.882190 5.891542 47 H 6.780267 10.858739 14.518105 8.493275 9.731313 48 H 7.108246 9.845515 12.366830 6.148314 8.026223 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979975 2.254792 0.000000 9 N 7.612547 10.697912 12.767895 0.000000 10 C 3.203378 2.980928 4.424072 10.334270 0.000000 11 C 2.491426 4.471349 5.864648 10.046160 1.558375 12 C 3.551063 2.430197 3.603350 10.353224 1.548997 13 C 4.652165 3.361870 4.203293 11.780233 1.536038 14 C 3.034525 5.407031 6.926097 10.127912 2.553815 15 C 1.297424 4.929544 6.487617 8.869556 2.546985 16 C 5.509462 4.205400 4.389555 12.885798 2.574307 17 C 5.475737 3.644353 4.509942 12.167571 2.548410 18 C 1.379284 6.027047 7.802504 6.864833 4.411185 19 C 6.842339 5.099604 4.859974 14.184186 3.864220 20 C 6.815251 4.634754 4.967910 13.523805 3.842658 21 C 6.049060 2.199934 1.323606 12.300792 3.533920 22 C 2.314160 6.502313 7.985001 7.766154 4.791666 23 C 7.380633 5.253417 5.111334 14.449637 4.328432 24 C 2.458210 6.738665 8.669562 5.389340 5.515957 25 C 6.440661 1.321884 1.355362 11.802707 4.085028 26 C 3.736022 7.974252 9.821099 4.831787 6.818797 27 C 2.841323 6.461768 8.566182 4.832345 5.546837 28 C 4.873828 8.820949 10.747524 3.509326 7.912046 29 C 4.223921 7.475514 9.609647 3.509790 6.841009 30 C 5.069628 8.599515 10.651998 2.595179 7.922531 31 C 6.470769 9.730489 11.798611 1.159993 9.244013 32 H 3.327947 4.961069 5.978733 10.940126 2.140769 33 H 2.963641 2.720370 4.198930 9.368005 2.164684 34 H 3.990779 3.305019 3.917093 10.997449 2.197733 35 H 2.808370 5.334548 7.110475 9.347130 2.829927 36 H 4.068583 5.512329 6.830478 11.091604 2.771295 37 H 3.275029 6.411621 7.883650 10.194428 3.500352 38 H 3.769354 1.992637 4.082498 9.652583 1.934928 39 H 5.246924 3.540007 4.826449 11.463834 2.713404 40 H 7.577858 5.922426 5.387622 15.027214 4.725769 41 H 7.554732 5.218248 5.569383 13.929807 4.711392 42 H 6.374987 3.227743 2.152822 12.896833 3.924970 43 H 3.356717 7.350435 8.732397 7.730776 5.807824 44 H 7.161892 2.101101 2.150388 12.001387 4.923957 45 H 4.091005 8.430868 10.131152 5.633759 7.126030 46 H 2.472408 5.646690 7.817567 5.650009 4.744170 47 H 5.836494 9.801985 11.669116 3.492051 8.899937 48 H 4.856339 7.560018 9.748396 3.492511 7.153997 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495295 0.000000 16 C 3.166985 3.088382 1.393891 3.838014 4.492072 17 C 3.567041 3.638492 1.394848 3.628273 4.912626 18 C 3.672783 4.411548 5.890144 4.293267 2.217670 19 C 4.447796 4.387818 2.448942 4.861073 5.831810 20 C 4.744613 4.798034 2.438513 4.689408 6.168574 21 C 4.829762 2.528396 3.456394 6.032850 5.414017 22 C 3.915461 4.551063 6.181981 4.770535 2.436318 23 C 5.075499 5.073333 2.792495 5.193697 6.529357 24 C 4.941009 5.523368 7.021052 5.352717 3.585949 25 C 5.612395 3.475148 4.082741 6.531265 6.171751 26 C 6.160047 6.702882 8.326528 6.588478 4.722505 27 C 5.225865 5.710045 7.008855 5.442164 4.126441 28 C 7.353917 7.816504 9.424268 7.674041 5.972482 29 C 6.587248 6.980405 8.277332 6.710042 5.511135 30 C 7.538295 7.938128 9.403704 7.727689 6.302803 31 C 8.919002 9.261752 10.705434 9.041689 7.719909 32 H 1.093369 2.820465 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184150 2.624530 34 H 2.746416 1.088995 2.863248 4.224677 3.072343 35 H 2.167545 4.191449 3.541561 1.090542 2.755587 36 H 2.171109 4.245533 2.704405 1.092564 3.447502 37 H 2.163678 4.706014 4.018099 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780689 3.754839 39 H 3.754624 3.880246 2.130405 3.633754 4.938847 40 H 5.160706 5.067991 3.424296 5.641647 6.474510 41 H 5.625669 5.706040 3.422494 5.392157 7.024246 42 H 4.987944 2.864167 3.752781 6.272075 5.569088 43 H 4.950316 5.421682 7.181548 5.813785 3.495957 44 H 6.467529 4.458257 4.880719 7.254565 7.021154 45 H 6.338561 6.920613 8.607335 6.861662 4.845967 46 H 4.582873 5.062850 6.147756 4.727706 3.726421 47 H 8.289244 8.742245 10.415552 8.629907 6.866062 48 H 7.054414 7.379909 8.513122 7.064607 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630549 6.796697 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512201 4.146602 6.838992 4.231644 4.779693 22 C 6.655548 7.280629 1.367524 8.010967 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769767 1.475712 9.254052 9.142608 25 C 4.684388 4.172360 7.311614 5.295856 4.835213 26 C 9.124104 9.134302 2.510020 10.489379 10.501548 27 C 8.073701 7.529186 2.484021 9.380170 8.907311 28 C 10.313385 10.123055 3.780481 11.671354 11.503166 29 C 9.392483 8.694718 3.763646 10.680732 10.061191 30 C 10.434966 9.928166 4.269690 11.759688 11.305401 31 C 11.782697 11.147542 5.704853 13.092402 12.514313 32 H 2.751626 3.851081 4.310075 3.981717 4.821304 33 H 4.138235 4.472327 3.619667 5.461278 5.724294 34 H 2.923688 4.160111 4.698728 4.202660 5.157698 35 H 4.564428 3.834090 4.110043 5.586310 4.990228 36 H 3.375770 3.006451 5.356515 4.162732 3.855261 37 H 4.557373 4.631747 4.321669 5.525826 5.585496 38 H 3.997464 2.872397 4.913056 5.045468 4.186751 39 H 3.350795 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413432 4.633231 7.090503 4.059968 5.146712 43 H 7.572834 8.317699 2.212357 8.917991 9.575037 44 H 5.568861 4.711394 8.037545 6.063860 5.265445 45 H 9.262026 9.535381 2.740326 10.627911 10.875470 46 H 7.296743 6.558380 2.673253 8.561050 7.928150 47 H 11.252749 11.158063 4.654797 12.618372 12.535890 48 H 9.717813 8.765434 4.630817 10.952215 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887818 0.000000 23 C 4.793424 8.844270 0.000000 24 C 7.842921 2.537896 9.783398 0.000000 25 C 2.091282 7.716055 5.337620 8.015677 0.000000 26 C 8.968600 3.031573 11.090636 1.400532 9.218920 27 C 7.911794 3.763488 9.721585 1.400280 7.722738 28 C 9.999042 4.411665 12.189178 2.421699 10.037909 29 C 9.059567 4.946478 10.951931 2.422017 8.677972 30 C 10.040966 5.207937 12.127685 2.794163 9.793569 31 C 11.272956 6.619143 13.399380 4.229348 10.874142 32 H 4.832724 4.221107 4.846570 5.693976 5.970464 33 H 3.238960 3.841561 6.110555 4.617367 3.884533 34 H 2.644533 4.519193 5.146455 5.957274 4.136237 35 H 6.343416 4.880602 5.735329 4.918559 6.513547 36 H 6.019896 5.791772 4.337556 6.413329 6.495714 37 H 6.910560 4.657018 5.955677 5.393444 7.551915 38 H 3.704681 5.656243 5.087383 5.588687 3.184519 39 H 4.595928 7.261576 3.369160 7.389751 4.182957 40 H 4.722143 8.516183 2.161388 9.973690 6.026413 41 H 5.584133 9.420611 2.144251 9.811962 5.309039 42 H 1.080325 6.935563 4.875527 8.213551 3.150641 43 H 7.626837 1.079885 9.814520 2.942677 8.520640 44 H 3.135540 8.553150 5.900938 8.605751 1.080410 45 H 9.184292 2.744569 11.344297 2.162199 9.659381 46 H 7.222005 4.025508 8.807302 2.146580 6.913798 47 H 10.899187 5.074820 13.184701 3.404353 11.000457 48 H 9.326938 5.884772 11.093182 3.404988 8.707402 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399340 0.000000 31 C 3.719987 3.720277 2.453950 2.454144 1.435185 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757501 4.828243 6.832132 6.066832 6.965444 34 H 7.023438 6.362525 8.230700 7.672610 8.517351 35 H 6.212368 4.762260 7.163729 5.942826 7.048787 36 H 7.669812 6.423038 8.738873 7.661716 8.736515 37 H 6.492499 5.654649 7.606942 6.901277 7.786397 38 H 6.948168 5.177799 7.789832 6.254141 7.489419 39 H 8.782790 6.971159 9.663791 8.044027 9.336557 40 H 11.151003 10.207375 12.381709 11.535195 12.558739 41 H 11.193706 9.449231 12.122566 10.524490 11.819396 42 H 9.270897 8.448435 10.383527 9.653824 10.558150 43 H 2.929469 4.299336 4.257899 5.300036 5.282889 44 H 9.812748 8.162272 10.524455 8.998401 10.153245 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279827 3.311404 0.000000 34 H 9.881654 2.593494 1.778245 0.000000 35 H 8.298133 3.058454 4.283800 4.731119 0.000000 36 H 10.024214 2.492585 4.743928 4.530574 1.775881 37 H 9.105294 2.474359 4.898118 4.856639 1.774419 38 H 8.656427 4.034875 2.572678 3.479114 3.481534 39 H 10.486963 4.306998 4.508513 4.617251 3.520160 40 H 13.918166 4.511762 6.141407 4.678061 6.461825 41 H 12.964750 5.797304 6.571438 6.157508 5.546185 42 H 11.838380 4.756444 3.632056 2.540606 6.742308 43 H 6.622804 5.156436 4.671921 5.293440 5.938705 44 H 11.138644 6.907504 4.774803 5.187903 7.120409 45 H 4.583630 6.828213 6.012156 7.076318 6.644635 46 H 4.597356 5.589825 4.283256 5.827559 3.960695 47 H 2.675805 8.947585 7.746693 9.088715 8.163803 48 H 2.675811 8.059966 6.517595 8.175675 6.188136 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152547 4.691469 2.393582 0.000000 40 H 4.970546 6.179393 6.022938 4.948347 0.000000 41 H 4.520238 6.286869 4.733699 2.493946 4.298062 42 H 6.245961 7.042929 4.522057 5.254039 4.318839 43 H 6.830352 5.623630 6.644730 8.319406 9.355931 44 H 7.183435 8.308053 3.708365 4.557552 6.825339 45 H 7.949716 6.655158 7.500107 9.294508 11.201768 46 H 5.631562 5.100218 4.219238 5.944302 9.440560 47 H 9.706797 8.492895 8.836095 10.724629 13.291468 48 H 7.932137 7.348994 6.309544 8.009290 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041872 0.000000 43 H 10.463815 7.606617 0.000000 44 H 5.539628 4.166563 9.360720 0.000000 45 H 11.637221 9.364688 2.295270 10.334937 0.000000 46 H 8.426100 7.827899 4.765969 7.323254 4.294920 47 H 13.175585 11.237071 4.714672 11.497259 2.454835 48 H 10.460056 10.014767 6.315967 8.904621 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291878425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870709563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 490 438. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000651 -0.000003590 -0.000002278 2 9 0.000000446 -0.000002252 -0.000000328 3 9 -0.000000259 0.000001997 0.000000498 4 8 -0.000000258 0.000001660 0.000000662 5 7 0.000000274 -0.000000720 0.000003195 6 7 0.000000105 -0.000000119 -0.000001640 7 7 -0.000000067 0.000000485 0.000003829 8 7 0.000000326 -0.000000783 0.000005883 9 7 -0.000000449 0.000001913 -0.000000469 10 6 -0.000000036 0.000000238 0.000000024 11 6 -0.000000077 -0.000000308 -0.000001760 12 6 0.000000230 -0.000001510 0.000001480 13 6 0.000000022 0.000000762 0.000000373 14 6 -0.000000241 0.000001175 -0.000003017 15 6 0.000000148 -0.000001430 -0.000001873 16 6 -0.000000040 -0.000000488 0.000000031 17 6 -0.000000447 0.000002322 0.000000428 18 6 0.000000377 -0.000001646 -0.000001781 19 6 0.000000032 -0.000000167 0.000000028 20 6 -0.000000496 0.000002863 0.000000701 21 6 0.000000049 -0.000001464 0.000004247 22 6 0.000000450 -0.000003181 -0.000002233 23 6 -0.000000328 0.000001564 0.000000300 24 6 0.000000082 -0.000000764 -0.000001520 25 6 0.000000124 0.000000410 0.000005610 26 6 0.000000133 -0.000001781 -0.000002021 27 6 -0.000000150 0.000000817 -0.000000683 28 6 0.000000150 -0.000001143 -0.000001589 29 6 -0.000000510 0.000001644 -0.000000731 30 6 -0.000000310 0.000000579 -0.000000916 31 6 0.000000190 0.000001435 -0.000001056 32 1 0.000000172 -0.000001426 -0.000002121 33 1 0.000000354 -0.000001502 0.000001573 34 1 0.000000462 -0.000002547 0.000001146 35 1 -0.000000431 0.000002165 -0.000002731 36 1 -0.000000351 0.000001730 -0.000003045 37 1 -0.000000205 0.000000707 -0.000004423 38 1 -0.000000340 0.000001800 0.000001904 39 1 -0.000000579 0.000003388 0.000000790 40 1 0.000000188 -0.000001128 -0.000000190 41 1 -0.000000664 0.000004173 0.000000953 42 1 0.000000689 -0.000002812 0.000003757 43 1 0.000000683 -0.000004367 -0.000002313 44 1 -0.000000148 0.000001606 0.000006579 45 1 0.000000503 -0.000003045 -0.000002635 46 1 -0.000000284 0.000001642 -0.000000489 47 1 0.000000311 -0.000001816 -0.000002126 48 1 -0.000000480 0.000002914 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006579 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000089 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 1.41D-11 DEPred=-1.35D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.47434293D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92110 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D3 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 -0.00002 -0.00002 -2.84317 D6 -0.75740 -0.00000 0.00000 -0.00002 -0.00002 -0.75742 D7 1.35580 0.00000 0.00000 -0.00002 -0.00002 1.35577 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 0.00002 0.00002 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D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.089665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763174 -1.701373 2.596171 2 9 0 -3.549682 -0.999749 1.766545 3 9 0 -6.991870 -0.956874 -1.398947 4 8 0 -0.814840 0.236477 -1.265673 5 7 0 -2.119170 2.019128 0.700671 6 7 0 1.555767 -1.052683 0.249859 7 7 0 -1.848951 2.725752 -0.421616 8 7 0 -3.658742 3.572156 0.623539 9 7 0 8.633151 0.990339 -1.670446 10 6 0 -1.514148 -0.222368 -0.134605 11 6 0 -0.878720 -1.580858 0.288797 12 6 0 -1.367158 0.817519 1.004000 13 6 0 -2.998765 -0.433017 -0.467694 14 6 0 -0.818948 -2.561854 -0.886588 15 6 0 0.489494 -1.408413 0.897800 16 6 0 -3.943044 -0.806052 0.487353 17 6 0 -3.470922 -0.247521 -1.767024 18 6 0 2.659018 -0.984283 1.074833 19 6 0 -5.286140 -0.988370 0.208186 20 6 0 -4.810082 -0.419831 -2.100270 21 6 0 -3.203742 2.529770 1.300547 22 6 0 2.417577 -1.300425 2.383223 23 6 0 -5.695405 -0.787352 -1.100630 24 6 0 3.954068 -0.573985 0.498442 25 6 0 -2.799283 3.644581 -0.421971 26 6 0 5.152252 -0.726562 1.207359 27 6 0 3.990503 -0.017025 -0.785790 28 6 0 6.357682 -0.323857 0.655603 29 6 0 5.190537 0.387182 -1.349116 30 6 0 6.379746 0.236138 -0.627228 31 6 0 7.625946 0.652960 -1.204293 32 1 0 -1.530214 -1.997646 1.061649 33 1 0 -0.313004 1.081605 1.107471 34 1 0 -1.735158 0.429382 1.952597 35 1 0 -0.160319 -2.178861 -1.666847 36 1 0 -1.815099 -2.714642 -1.308527 37 1 0 -0.436393 -3.527072 -0.546726 38 1 0 -1.012730 1.183281 -1.366136 39 1 0 -2.758117 0.033272 -2.532467 40 1 0 -5.983041 -1.274805 0.985335 41 1 0 -5.163990 -0.273401 -3.113406 42 1 0 -3.613062 2.120663 2.212792 43 1 0 3.102490 -1.307268 3.218087 44 1 0 -2.866935 4.390544 -1.200591 45 1 0 5.152762 -1.174185 2.194909 46 1 0 3.064221 0.097107 -1.336118 47 1 0 7.280686 -0.446783 1.210515 48 1 0 5.210198 0.820076 -2.342803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755339 4.676626 0.000000 4 O 4.599917 4.266376 6.292658 0.000000 5 N 5.073752 3.506575 6.083436 2.957301 0.000000 6 N 2.560114 5.326232 8.705736 3.094923 4.810864 7 N 5.960677 4.643263 6.400510 2.824590 1.353463 8 N 7.159240 4.713880 5.975977 4.773222 2.188179 9 N 9.348041 12.813851 15.748226 9.486658 11.058616 10 C 3.851076 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107325 6.372475 2.392313 3.829916 12 C 3.663078 2.940637 6.368674 2.407090 1.449619 13 C 5.014797 2.369920 4.133587 2.419612 2.855132 14 C 3.920861 4.115361 6.398706 2.823895 5.019498 15 C 1.745047 4.151707 7.838989 3.014559 4.311847 16 C 5.234234 1.352251 3.588345 3.734384 3.369519 17 C 6.251298 3.613608 3.610504 2.745975 3.613094 18 C 2.534346 6.247132 9.962930 4.363017 5.656107 19 C 6.542557 2.333216 2.343797 4.864672 4.395143 20 C 7.400006 4.108183 2.353820 4.133914 4.586371 21 C 5.942865 3.576917 5.813249 4.189455 1.340487 22 C 1.715562 6.006569 10.146946 5.111265 5.867919 23 C 7.497668 3.587469 1.341101 4.989527 4.889834 24 C 3.981617 7.622049 11.115765 5.148925 6.606765 25 C 7.097852 5.188690 6.301243 4.032991 2.089252 26 C 4.705641 8.724161 12.422784 6.530660 7.789039 27 C 4.968938 8.020883 11.039556 4.835895 6.609356 28 C 6.079628 9.992342 13.521554 7.446499 8.794807 29 C 6.287200 9.382023 12.256427 6.007847 7.765094 30 C 6.759447 10.288397 13.446893 7.222858 8.784870 31 C 8.190485 11.681267 14.707481 8.451278 10.023103 32 H 2.775278 2.360281 6.080084 3.304465 4.075738 33 H 3.334570 3.904164 7.419217 2.568636 2.075252 34 H 3.346038 2.317225 6.386515 3.352829 2.059630 35 H 4.387956 4.966515 6.945150 2.534403 5.202437 36 H 4.787576 3.925010 5.467804 3.116321 5.151496 37 H 3.827524 4.629380 7.092706 3.850248 5.928581 38 H 5.212959 4.584260 6.350705 0.972466 2.488883 39 H 6.458438 4.491683 4.493320 2.328602 3.847734 40 H 6.948969 2.570443 2.608375 5.836207 5.085325 41 H 8.352823 5.191097 2.597624 4.752809 5.392012 42 H 5.822919 3.152796 5.825138 4.845608 2.128035 43 H 2.452447 6.815639 11.105669 6.150832 6.683414 44 H 8.043914 6.190743 6.756427 4.633746 3.130106 45 H 4.439304 8.714726 12.667087 7.041155 8.081521 46 H 4.898188 7.387376 10.111369 3.882203 5.891537 47 H 6.780266 10.858721 14.518104 8.493286 9.731287 48 H 7.108248 9.845507 12.366846 6.148324 8.026213 6 7 8 9 10 6 N 0.000000 7 N 5.130258 0.000000 8 N 6.979962 2.254793 0.000000 9 N 7.612547 10.697929 12.767880 0.000000 10 C 3.203375 2.980919 4.424079 10.334270 0.000000 11 C 2.491427 4.471345 5.864650 10.046162 1.558375 12 C 3.551038 2.430197 3.603350 10.353198 1.548997 13 C 4.652164 3.361847 4.203304 11.780238 1.536037 14 C 3.034531 5.407022 6.926109 10.127916 2.553816 15 C 1.297424 4.929554 6.487615 8.869557 2.546987 16 C 5.509460 4.205364 4.389542 12.885798 2.574307 17 C 5.475737 3.644347 4.509989 12.167588 2.548410 18 C 1.379284 6.027064 7.802492 6.864834 4.411186 19 C 6.842336 5.099571 4.859973 14.184189 3.864219 20 C 6.815250 4.634746 4.967965 13.523825 3.842657 21 C 6.049036 2.199935 1.323605 12.300759 3.533929 22 C 2.314159 6.502344 7.984997 7.766157 4.791672 23 C 7.380631 5.253396 5.111366 14.449650 4.328432 24 C 2.458209 6.738679 8.669545 5.389342 5.515955 25 C 6.440660 1.321884 1.355362 11.802721 4.085027 26 C 3.736023 7.974263 9.821071 4.831787 6.818795 27 C 2.841320 6.461786 8.566176 4.832346 5.546836 28 C 4.873829 8.820960 10.747497 3.509327 7.912044 29 C 4.223918 7.475530 9.609639 3.509792 6.841007 30 C 5.069627 8.599530 10.651980 2.595179 7.922529 31 C 6.470769 9.730505 11.798596 1.159993 9.244012 32 H 3.327948 4.961063 5.978733 10.940127 2.140769 33 H 2.963610 2.720378 4.198928 9.367968 2.164681 34 H 3.990742 3.305019 3.917090 10.997406 2.197734 35 H 2.808379 5.334539 7.110487 9.347136 2.829926 36 H 4.068589 5.512318 6.830500 11.091609 2.771298 37 H 3.275034 6.411613 7.883660 10.194429 3.500353 38 H 3.769370 1.992637 4.082513 9.652608 1.934926 39 H 5.246926 3.540018 4.826510 11.463858 2.713403 40 H 7.577855 5.922387 5.387605 15.027212 4.725769 41 H 7.554731 5.218250 5.569456 13.929833 4.711391 42 H 6.374952 3.227743 2.152822 12.896778 3.924985 43 H 3.356716 7.350473 8.732394 7.730780 5.807830 44 H 7.161900 2.101101 2.150388 12.001422 4.923954 45 H 4.091009 8.430877 10.131118 5.633759 7.126028 46 H 2.472403 5.646711 7.817573 5.650011 4.744171 47 H 5.836496 9.801995 11.669083 3.492050 8.899934 48 H 4.856335 7.560036 9.748396 3.492514 7.153996 11 12 13 14 15 11 C 0.000000 12 C 2.549960 0.000000 13 C 2.526739 2.528213 0.000000 14 C 1.532141 3.910884 3.075553 0.000000 15 C 1.507525 2.900553 3.870907 2.495293 0.000000 16 C 3.166991 3.088380 1.393891 3.838037 4.492070 17 C 3.567029 3.638503 1.394848 3.628260 4.912622 18 C 3.672784 4.411530 5.890144 4.293268 2.217670 19 C 4.447797 4.387821 2.448942 4.861089 5.831805 20 C 4.744600 4.798046 2.438513 4.689396 6.168567 21 C 4.829765 2.528396 3.456414 6.032864 5.414008 22 C 3.915461 4.551061 6.181980 4.770530 2.436318 23 C 5.075491 5.073342 2.792495 5.193699 6.529350 24 C 4.941010 5.523343 7.021052 5.352720 3.585949 25 C 5.612394 3.475148 4.082730 6.531266 6.171758 26 C 6.160049 6.702854 8.326527 6.588485 4.722505 27 C 5.225863 5.710022 7.008859 5.442163 4.126440 28 C 7.353918 7.816475 9.424267 7.674047 5.972483 29 C 6.587246 6.980380 8.277336 6.710041 5.511134 30 C 7.538296 7.938100 9.403706 7.727692 6.302803 31 C 8.919002 9.261726 10.705439 9.041693 7.719910 32 H 1.093370 2.820472 2.635070 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184142 2.624529 34 H 2.746413 1.088995 2.863258 4.224678 3.072322 35 H 2.167545 4.191441 3.541570 1.090542 2.755588 36 H 2.171110 4.245538 2.704418 1.092563 3.447501 37 H 2.163678 4.706012 4.018106 1.092474 2.726287 38 H 3.224473 2.424241 2.713660 3.780682 3.754858 39 H 3.754608 3.880259 2.130405 3.633728 4.938843 40 H 5.160710 5.067992 3.424296 5.641671 6.474506 41 H 5.625652 5.706055 3.422494 5.392135 7.024237 42 H 4.987949 2.864166 3.752818 6.272096 5.569070 43 H 4.950316 5.421684 7.181546 5.813778 3.495956 44 H 6.467528 4.458258 4.880703 7.254564 7.021165 45 H 6.338566 6.920585 8.607332 6.861673 4.845969 46 H 4.582870 5.062832 6.147763 4.727701 3.726419 47 H 8.289246 8.742215 10.415551 8.629916 6.866063 48 H 7.054412 7.379886 8.513128 7.064604 6.144324 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630544 6.796700 0.000000 19 C 1.383865 2.783043 7.992286 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512201 4.146652 6.838967 4.231659 4.779752 22 C 6.655540 7.280630 1.367524 8.010956 8.550801 23 C 2.364912 2.384077 8.635265 1.385968 1.384972 24 C 7.900528 7.769774 1.475712 9.254048 9.142614 25 C 4.684356 4.172376 7.311624 5.295828 4.835230 26 C 9.124096 9.134307 2.510020 10.489372 10.501552 27 C 8.073700 7.529198 2.484021 9.380171 8.907324 28 C 10.313378 10.123063 3.780481 11.671348 11.503174 29 C 9.392482 8.694732 3.763646 10.680735 10.061207 30 C 10.434962 9.928178 4.269690 11.759687 11.305415 31 C 11.782696 11.147557 5.704854 13.092404 12.514330 32 H 2.751628 3.851061 4.310075 3.981710 4.821282 33 H 4.138234 4.472331 3.619650 5.461281 5.724301 34 H 2.923696 4.160127 4.698691 4.202674 5.157718 35 H 4.564448 3.834084 4.110048 5.586328 4.990224 36 H 3.375804 3.006435 5.356517 4.162759 3.855248 37 H 4.557397 4.631733 4.321667 5.525844 5.585481 38 H 3.997450 2.872388 4.913084 5.045453 4.186741 39 H 3.350796 1.082977 6.587366 3.865984 2.145380 40 H 2.151582 3.865429 8.647404 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413457 4.633296 7.090460 4.060015 5.146792 43 H 7.572824 8.317700 2.212357 8.917977 9.575033 44 H 5.568822 4.711400 8.037566 6.063820 5.265449 45 H 9.262016 9.535383 2.740327 10.627900 10.875471 46 H 7.296746 6.558394 2.673253 8.561055 7.928165 47 H 11.252740 11.158070 4.654797 12.618364 12.535897 48 H 9.717814 8.765451 4.630818 10.952221 10.099614 21 22 23 24 25 21 C 0.000000 22 C 6.887801 0.000000 23 C 4.793468 8.844260 0.000000 24 C 7.842890 2.537896 9.783398 0.000000 25 C 2.091282 7.716075 5.337615 8.015685 0.000000 26 C 8.968558 3.031571 11.090634 1.400531 9.218921 27 C 7.911772 3.763490 9.721592 1.400280 7.722753 28 C 9.998999 4.411665 12.189179 2.421699 10.037912 29 C 9.059543 4.946481 10.951941 2.422017 8.677987 30 C 10.040932 5.207939 12.127692 2.794163 9.793579 31 C 11.272923 6.619146 13.399390 4.229349 10.874154 32 H 4.832728 4.221105 4.846553 5.693976 5.970459 33 H 3.238955 3.841572 6.110560 4.617336 3.884536 34 H 2.644530 4.519167 5.146474 5.957231 4.136235 35 H 6.343427 4.880601 5.735335 4.918565 6.513549 36 H 6.019922 5.791768 4.337561 6.413333 6.495715 37 H 6.910570 4.657006 5.955677 5.393444 7.551915 38 H 3.704695 5.656279 5.087370 5.588713 3.184528 39 H 4.595985 7.261581 3.369160 7.389763 4.182994 40 H 4.722145 8.516168 2.161388 9.973682 6.026374 41 H 5.584203 9.420608 2.144251 9.811970 5.309072 42 H 1.080325 6.935523 4.875599 8.213499 3.150641 43 H 7.626821 1.079885 9.814509 2.942679 8.520666 44 H 3.135540 8.553181 5.900919 8.605774 1.080410 45 H 9.184243 2.744565 11.344291 2.162199 9.659378 46 H 7.221995 4.025511 8.807313 2.146580 6.913820 47 H 10.899139 5.074819 13.184700 3.404353 11.000457 48 H 9.326921 5.884775 11.093196 3.404988 8.707422 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719988 3.720278 2.453952 2.454146 1.435186 32 H 6.803840 6.149326 8.073745 7.527794 8.391041 33 H 5.757471 4.828208 6.832098 6.066795 6.965407 34 H 7.023390 6.362487 8.230651 7.672570 8.517306 35 H 6.212378 4.762261 7.163739 5.942827 7.048793 36 H 7.669819 6.423038 8.738880 7.661717 8.736519 37 H 6.492505 5.654644 7.606947 6.901272 7.786397 38 H 6.948192 5.177826 7.789857 6.254165 7.489444 39 H 8.782801 6.971176 9.663805 8.044046 9.336575 40 H 11.150991 10.207374 12.381699 11.535194 12.558734 41 H 11.193713 9.449247 12.122578 10.524510 11.819414 42 H 9.270831 8.448396 10.383460 9.653781 10.558094 43 H 2.929466 4.299340 4.257898 5.300042 5.282893 44 H 9.812765 8.162303 10.524476 8.998435 10.153273 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157632 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279790 3.311417 0.000000 34 H 9.881610 2.593502 1.778245 0.000000 35 H 8.298138 3.058454 4.283782 4.731113 0.000000 36 H 10.024218 2.492584 4.743925 4.530586 1.775881 37 H 9.105294 2.474361 4.898112 4.856639 1.774419 38 H 8.656452 4.034876 2.572680 3.479117 3.481527 39 H 10.486984 4.306976 4.508517 4.617267 3.520140 40 H 13.918164 4.511761 6.141409 4.678072 6.461848 41 H 12.964772 5.797277 6.571446 6.157530 5.546172 42 H 11.838324 4.756453 3.632046 2.540601 6.742324 43 H 6.622809 5.156433 4.671939 5.293416 5.938702 44 H 11.138677 6.907497 4.774808 5.187901 7.120411 45 H 4.583631 6.828216 6.012130 7.076269 6.644649 46 H 4.597357 5.589822 4.283224 5.827529 3.960691 47 H 2.675806 8.947587 7.746659 9.088663 8.163815 48 H 2.675813 8.059963 6.517557 8.175639 6.188134 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980065 4.815706 0.000000 39 H 3.152514 4.691442 2.393580 0.000000 40 H 4.970581 6.179419 6.022922 4.948347 0.000000 41 H 4.520211 6.286843 4.733691 2.493945 4.298062 42 H 6.246001 7.042945 4.522072 5.254104 4.318872 43 H 6.830346 5.623614 6.644770 8.319413 9.355913 44 H 7.183431 8.308052 3.708372 4.557582 6.825289 45 H 7.949727 6.655170 7.500131 9.294517 11.201754 46 H 5.631559 5.100207 4.219265 5.944320 9.440563 47 H 9.706806 8.492903 8.836119 10.724642 13.291456 48 H 7.932135 7.348985 6.309567 8.009312 11.863964 41 42 43 44 45 41 H 0.000000 42 H 6.041962 0.000000 43 H 10.463812 7.606574 0.000000 44 H 5.539649 4.166563 9.360760 0.000000 45 H 11.637224 9.364614 2.295260 10.334949 0.000000 46 H 8.426118 7.827876 4.765975 7.323290 4.294920 47 H 13.175595 11.236996 4.714669 11.497278 2.454834 48 H 10.460081 10.014733 6.315974 8.904660 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9290519514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8869350925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000000 0.000003 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000491 -0.000003351 -0.000002216 2 9 0.000000371 -0.000002261 -0.000000496 3 9 -0.000000341 0.000002027 0.000000461 4 8 -0.000000419 0.000001630 0.000000361 5 7 0.000000381 -0.000001085 0.000003440 6 7 -0.000000058 -0.000000689 -0.000001673 7 7 0.000000001 0.000000797 0.000004364 8 7 0.000000323 -0.000000645 0.000005474 9 7 -0.000000139 0.000001988 -0.000000732 10 6 0.000000109 0.000000218 0.000000277 11 6 0.000000185 -0.000000590 -0.000001609 12 6 0.000000143 -0.000001127 0.000001632 13 6 -0.000000130 0.000000517 0.000000197 14 6 -0.000000324 0.000001170 -0.000003086 15 6 0.000000233 -0.000001081 -0.000001982 16 6 0.000000132 -0.000000678 -0.000000051 17 6 -0.000000453 0.000002343 0.000000569 18 6 0.000000047 -0.000001393 -0.000001833 19 6 0.000000074 -0.000000144 0.000000088 20 6 -0.000000406 0.000002894 0.000000653 21 6 0.000000437 -0.000001808 0.000004202 22 6 0.000000551 -0.000003271 -0.000002041 23 6 -0.000000349 0.000001599 0.000000401 24 6 0.000000139 -0.000000806 -0.000001563 25 6 -0.000000194 0.000000769 0.000005414 26 6 0.000000382 -0.000001774 -0.000001971 27 6 -0.000000163 0.000000922 -0.000000923 28 6 0.000000316 -0.000000973 -0.000001933 29 6 -0.000000088 0.000001620 -0.000000518 30 6 -0.000000041 0.000000584 -0.000001123 31 6 -0.000000821 0.000001236 -0.000000357 32 1 0.000000244 -0.000001364 -0.000002250 33 1 0.000000230 -0.000001465 0.000001644 34 1 0.000000491 -0.000002591 0.000001039 35 1 -0.000000446 0.000002166 -0.000002681 36 1 -0.000000420 0.000001770 -0.000003061 37 1 -0.000000264 0.000000697 -0.000004394 38 1 -0.000000170 0.000001803 0.000001915 39 1 -0.000000512 0.000003396 0.000000842 40 1 0.000000192 -0.000001188 -0.000000186 41 1 -0.000000768 0.000004247 0.000000946 42 1 0.000000528 -0.000002948 0.000003746 43 1 0.000000753 -0.000004381 -0.000002302 44 1 -0.000000103 0.000001611 0.000006544 45 1 0.000000459 -0.000003097 -0.000002656 46 1 -0.000000304 0.000001653 -0.000000420 47 1 0.000000214 -0.000001841 -0.000002203 48 1 -0.000000514 0.000002892 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006544 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000083 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 2.73D-12 DEPred=-4.09D-11 R=-6.67D-02 Trust test=-6.67D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.19869377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410516D-03 Quartic linear search produced a step of -0.53575. Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 -0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.148412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701356 2.596181 2 9 0 -3.549685 -0.999774 1.766541 3 9 0 -6.991868 -0.956862 -1.398955 4 8 0 -0.814836 0.236473 -1.265663 5 7 0 -2.119171 2.019126 0.700672 6 7 0 1.555768 -1.052691 0.249861 7 7 0 -1.848931 2.725756 -0.421605 8 7 0 -3.658747 3.572149 0.623515 9 7 0 8.633144 0.990348 -1.670456 10 6 0 -1.514147 -0.222372 -0.134597 11 6 0 -0.878719 -1.580861 0.288807 12 6 0 -1.367165 0.817515 1.004009 13 6 0 -2.998763 -0.433021 -0.467692 14 6 0 -0.818951 -2.561860 -0.886574 15 6 0 0.489496 -1.408413 0.897807 16 6 0 -3.943044 -0.806065 0.487350 17 6 0 -3.470918 -0.247512 -1.767021 18 6 0 2.659019 -0.984282 1.074834 19 6 0 -5.286140 -0.988378 0.208180 20 6 0 -4.810078 -0.419816 -2.100270 21 6 0 -3.203758 2.529762 1.300528 22 6 0 2.417580 -1.300411 2.383227 23 6 0 -5.695403 -0.787346 -1.100635 24 6 0 3.954068 -0.573987 0.498439 25 6 0 -2.799266 3.644582 -0.421977 26 6 0 5.152256 -0.726574 1.207349 27 6 0 3.990500 -0.017016 -0.785789 28 6 0 6.357684 -0.323867 0.655591 29 6 0 5.190532 0.387192 -1.349116 30 6 0 6.379743 0.236139 -0.627235 31 6 0 7.625941 0.652965 -1.204301 32 1 0 -1.530213 -1.997646 1.061661 33 1 0 -0.313011 1.081600 1.107489 34 1 0 -1.735174 0.429379 1.952602 35 1 0 -0.160320 -2.178872 -1.666835 36 1 0 -1.815103 -2.714645 -1.308514 37 1 0 -0.436400 -3.527079 -0.546710 38 1 0 -1.012716 1.183279 -1.366122 39 1 0 -2.758112 0.033288 -2.532460 40 1 0 -5.983042 -1.274820 0.985325 41 1 0 -5.163985 -0.273375 -3.113405 42 1 0 -3.613095 2.120649 2.212762 43 1 0 3.102494 -1.307246 3.218090 44 1 0 -2.866905 4.390548 -1.200595 45 1 0 5.152768 -1.174206 2.194894 46 1 0 3.064215 0.097122 -1.336112 47 1 0 7.280691 -0.446800 1.210498 48 1 0 5.210190 0.820095 -2.342800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755348 4.676626 0.000000 4 O 4.599908 4.266376 6.292658 0.000000 5 N 5.073744 3.506594 6.083430 2.957299 0.000000 6 N 2.560114 5.326233 8.705737 3.094918 4.810870 7 N 5.960661 4.643288 6.400522 2.824592 1.353463 8 N 7.159238 4.713903 5.975954 4.773213 2.188179 9 N 9.348039 12.813853 15.748217 9.486649 11.058612 10 C 3.851072 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107316 6.372480 2.392313 3.829917 12 C 3.663071 2.940644 6.368668 2.407091 1.449619 13 C 5.014797 2.369919 4.133587 2.419611 2.855133 14 C 3.920865 4.115342 6.398708 2.823897 5.019498 15 C 1.745048 4.151706 7.838993 3.014554 4.311847 16 C 5.234237 1.352251 3.588345 3.734384 3.369529 17 C 6.251301 3.613608 3.610504 2.745974 3.613085 18 C 2.534346 6.247136 9.962932 4.363008 5.656108 19 C 6.542563 2.333216 2.343797 4.864672 4.395148 20 C 7.400012 4.108183 2.353820 4.133914 4.586360 21 C 5.942866 3.576934 5.813221 4.189446 1.340487 22 C 1.715562 6.006574 10.146952 5.111255 5.867915 23 C 7.497675 3.587469 1.341101 4.989526 4.889829 24 C 3.981617 7.622053 11.115765 5.148918 6.606767 25 C 7.097841 5.188717 6.301244 4.032986 2.089253 26 C 4.705642 8.724167 12.422785 6.530653 7.789046 27 C 4.968937 8.020884 11.039551 4.835885 6.609351 28 C 6.079628 9.992348 13.521553 7.446492 8.794812 29 C 6.287199 9.382024 12.256420 6.007838 7.765088 30 C 6.759446 10.288400 13.446888 7.222850 8.784869 31 C 8.190484 11.681270 14.707474 8.451269 10.023100 32 H 2.775279 2.360269 6.080094 3.304465 4.075738 33 H 3.334551 3.904167 7.419213 2.568642 2.075251 34 H 3.346040 2.317228 6.386504 3.352830 2.059631 35 H 4.387958 4.966501 6.945150 2.534407 5.202439 36 H 4.787580 3.924986 5.467804 3.116323 5.151493 37 H 3.827534 4.629356 7.092708 3.850251 5.928581 38 H 5.212942 4.584267 6.350712 0.972466 2.488880 39 H 6.458439 4.491683 4.493320 2.328600 3.847719 40 H 6.948976 2.570443 2.608375 5.836207 5.085333 41 H 8.352829 5.191097 2.597624 4.752808 5.391998 42 H 5.822929 3.152805 5.825091 4.845598 2.128035 43 H 2.452447 6.815645 11.105676 6.150820 6.683407 44 H 8.043899 6.190772 6.756438 4.633741 3.130106 45 H 4.439305 8.714734 12.667091 7.041149 8.081533 46 H 4.898186 7.387374 10.111361 3.882192 5.891526 47 H 6.780266 10.858729 14.518104 8.493279 9.731296 48 H 7.108247 9.845507 12.366836 6.148315 8.026203 6 7 8 9 10 6 N 0.000000 7 N 5.130254 0.000000 8 N 6.979966 2.254793 0.000000 9 N 7.612547 10.697905 12.767873 0.000000 10 C 3.203376 2.980925 4.424074 10.334266 0.000000 11 C 2.491427 4.471348 5.864648 10.046162 1.558375 12 C 3.551049 2.430197 3.603350 10.353203 1.548997 13 C 4.652164 3.361862 4.203297 11.780233 1.536037 14 C 3.034529 5.407027 6.926102 10.127919 2.553816 15 C 1.297424 4.929548 6.487615 8.869557 2.546986 16 C 5.509460 4.205386 4.389548 12.885795 2.574307 17 C 5.475737 3.644353 4.509962 12.167577 2.548410 18 C 1.379284 6.027050 7.802495 6.864834 4.411185 19 C 6.842337 5.099591 4.859972 14.184185 3.864220 20 C 6.815251 4.634752 4.967933 13.523813 3.842657 21 C 6.049046 2.199935 1.323606 12.300764 3.533923 22 C 2.314160 6.502325 7.984997 7.766155 4.791668 23 C 7.380632 5.253409 5.111346 14.449642 4.328432 24 C 2.458210 6.738664 8.669547 5.389341 5.515954 25 C 6.440657 1.321884 1.355362 11.802697 4.085028 26 C 3.736022 7.974252 9.821081 4.831787 6.818795 27 C 2.841322 6.461763 8.566167 4.832345 5.546833 28 C 4.873828 8.820946 10.747505 3.509326 7.912043 29 C 4.223920 7.475507 9.609628 3.509791 6.841005 30 C 5.069627 8.599510 10.651977 2.595179 7.922527 31 C 6.470770 9.730483 11.798590 1.159993 9.244009 32 H 3.327948 4.961067 5.978733 10.940127 2.140769 33 H 2.963623 2.720373 4.198930 9.367977 2.164682 34 H 3.990759 3.305019 3.917092 10.997420 2.197734 35 H 2.808374 5.334546 7.110480 9.347137 2.829928 36 H 4.068586 5.512324 6.830486 11.091611 2.771296 37 H 3.275035 6.411618 7.883653 10.194438 3.500352 38 H 3.769359 1.992637 4.082504 9.652587 1.934927 39 H 5.246925 3.540014 4.826475 11.463844 2.713403 40 H 7.577856 5.922410 5.387613 15.027210 4.725769 41 H 7.554731 5.218252 5.569414 13.929819 4.711392 42 H 6.374968 3.227742 2.152822 12.896795 3.924975 43 H 3.356717 7.350450 8.732394 7.730777 5.807826 44 H 7.161893 2.101101 2.150388 12.001385 4.923955 45 H 4.091006 8.430870 10.131136 5.633759 7.126028 46 H 2.472406 5.646684 7.817554 5.650010 4.744166 47 H 5.836495 9.801983 11.669095 3.492050 8.899934 48 H 4.856338 7.560008 9.748378 3.492513 7.153992 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528212 0.000000 14 C 1.532140 3.910885 3.075549 0.000000 15 C 1.507525 2.900556 3.870908 2.495294 0.000000 16 C 3.166988 3.088381 1.393891 3.838026 4.492071 17 C 3.567036 3.638497 1.394848 3.628268 4.912624 18 C 3.672784 4.411536 5.890143 4.293269 2.217670 19 C 4.447797 4.387819 2.448942 4.861082 5.831808 20 C 4.744607 4.798040 2.438513 4.689404 6.168571 21 C 4.829763 2.528396 3.456401 6.032855 5.414012 22 C 3.915461 4.551060 6.181980 4.770533 2.436318 23 C 5.075496 5.073337 2.792495 5.193699 6.529354 24 C 4.941010 5.523351 7.021051 5.352720 3.585949 25 C 5.612394 3.475148 4.082736 6.531265 6.171754 26 C 6.160047 6.702865 8.326527 6.588482 4.722505 27 C 5.225865 5.710025 7.008855 5.442169 4.126440 28 C 7.353917 7.816485 9.424266 7.674046 5.972483 29 C 6.587248 6.980384 8.277331 6.710047 5.511135 30 C 7.538296 7.938107 9.403702 7.727694 6.302803 31 C 8.919002 9.261732 10.705434 9.041696 7.719909 32 H 1.093370 2.820468 2.635074 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184145 2.624528 34 H 2.746415 1.088995 2.863253 4.224678 3.072332 35 H 2.167545 4.191445 3.541567 1.090542 2.755586 36 H 2.171109 4.245535 2.704411 1.092563 3.447502 37 H 2.163678 4.706012 4.018102 1.092474 2.726290 38 H 3.224472 2.424239 2.713667 3.780686 3.754848 39 H 3.754616 3.880252 2.130405 3.633742 4.938845 40 H 5.160708 5.067992 3.424296 5.641659 6.474508 41 H 5.625661 5.706047 3.422494 5.392148 7.024242 42 H 4.987945 2.864166 3.752795 6.272083 5.569079 43 H 4.950316 5.421681 7.181546 5.813782 3.495956 44 H 6.467529 4.458257 4.880713 7.254565 7.021158 45 H 6.338563 6.920599 8.607333 6.861666 4.845967 46 H 4.582872 5.062831 6.147756 4.727711 3.726420 47 H 8.289245 8.742228 10.415550 8.629913 6.866062 48 H 7.054414 7.379887 8.513122 7.064613 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796698 0.000000 19 C 1.383865 2.783043 7.992288 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512200 4.146623 6.838977 4.231649 4.779718 22 C 6.655543 7.280629 1.367524 8.010961 8.550803 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900529 7.769770 1.475712 9.254049 9.142610 25 C 4.684374 4.172368 7.311615 5.295843 4.835221 26 C 9.124099 9.134303 2.510020 10.489375 10.501549 27 C 8.073698 7.529190 2.484021 9.380169 8.907316 28 C 10.313380 10.123058 3.780481 11.671349 11.503169 29 C 9.392480 8.694723 3.763646 10.680731 10.061197 30 C 10.434962 9.928170 4.269690 11.759685 11.305406 31 C 11.782694 11.147547 5.704853 13.092401 12.514320 32 H 2.751627 3.851071 4.310075 3.981714 4.821294 33 H 4.138235 4.472328 3.619655 5.461280 5.724297 34 H 2.923692 4.160119 4.698707 4.202667 5.157707 35 H 4.564439 3.834090 4.110045 5.586321 4.990229 36 H 3.375787 3.006443 5.356517 4.162746 3.855255 37 H 4.557384 4.631740 4.321672 5.525834 5.585489 38 H 3.997458 2.872393 4.913067 5.045461 4.186747 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647407 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413440 4.633258 7.090479 4.059986 5.146745 43 H 7.572828 8.317699 2.212357 8.917983 9.575035 44 H 5.568844 4.711398 8.037550 6.063843 5.265448 45 H 9.262021 9.535382 2.740326 10.627906 10.875470 46 H 7.296741 6.558385 2.673253 8.561050 7.928155 47 H 11.252743 11.158066 4.654797 12.618367 12.535893 48 H 9.717810 8.765440 4.630818 10.952215 10.099602 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793442 8.844265 0.000000 24 C 7.842900 2.537896 9.783397 0.000000 25 C 2.091282 7.716062 5.337618 8.015673 0.000000 26 C 8.968577 3.031572 11.090635 1.400532 9.218916 27 C 7.911772 3.763488 9.721587 1.400280 7.722732 28 C 9.999016 4.411665 12.189178 2.421699 10.037902 29 C 9.059543 4.946479 10.951934 2.422017 8.677963 30 C 10.040940 5.207937 12.127687 2.794163 9.793561 31 C 11.272929 6.619144 13.399383 4.229348 10.874133 32 H 4.832725 4.221106 4.846562 5.693976 5.970462 33 H 3.238959 3.841564 6.110557 4.617346 3.884534 34 H 2.644532 4.519179 5.146464 5.957249 4.136236 35 H 6.343421 4.880601 5.735335 4.918563 6.513549 36 H 6.019906 5.791771 4.337560 6.413332 6.495713 37 H 6.910563 4.657014 5.955677 5.393450 7.551915 38 H 3.704687 5.656259 5.087377 5.588695 3.184522 39 H 4.595953 7.261578 3.369160 7.389756 4.182974 40 H 4.722142 8.516175 2.161388 9.973685 6.026396 41 H 5.584162 9.420609 2.144251 9.811966 5.309055 42 H 1.080325 6.935543 4.875556 8.213521 3.150641 43 H 7.626827 1.079885 9.814514 2.942678 8.520650 44 H 3.135540 8.553162 5.900930 8.605754 1.080410 45 H 9.184269 2.744568 11.344294 2.162199 9.659378 46 H 7.221986 4.025508 8.807306 2.146580 6.913792 47 H 10.899160 5.074820 13.184700 3.404353 11.000451 48 H 9.326914 5.884773 11.093187 3.404988 8.707392 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757483 4.828216 6.832110 6.066803 6.965417 34 H 7.023412 6.362499 8.230673 7.672583 8.517323 35 H 6.212372 4.762265 7.163734 5.942831 7.048793 36 H 7.669816 6.423042 8.738877 7.661720 8.736519 37 H 6.492505 5.654657 7.606949 6.901285 7.786405 38 H 6.948177 5.177804 7.789840 6.254144 7.489424 39 H 8.782794 6.971166 9.663797 8.044034 9.336564 40 H 11.150997 10.207373 12.381703 11.535192 12.558735 41 H 11.193709 9.449238 12.122571 10.524499 11.819404 42 H 9.270863 8.448407 10.383491 9.653792 10.558115 43 H 2.929468 4.299337 4.257898 5.300038 5.282890 44 H 9.812750 8.162272 10.524456 8.998400 10.153244 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279799 3.311410 0.000000 34 H 9.881625 2.593499 1.778245 0.000000 35 H 8.298139 3.058454 4.283791 4.731116 0.000000 36 H 10.024219 2.492585 4.743925 4.530580 1.775881 37 H 9.105303 2.474359 4.898114 4.856639 1.774419 38 H 8.656432 4.034876 2.572679 3.479115 3.481532 39 H 10.486971 4.306987 4.508515 4.617258 3.520153 40 H 13.918163 4.511762 6.141408 4.678067 6.461838 41 H 12.964760 5.797291 6.571442 6.157519 5.546182 42 H 11.838343 4.756447 3.632052 2.540603 6.742315 43 H 6.622805 5.156434 4.671927 5.293426 5.938702 44 H 11.138643 6.907501 4.774805 5.187902 7.120411 45 H 4.583631 6.828214 6.012143 7.076294 6.644638 46 H 4.597357 5.589824 4.283228 5.827535 3.960701 47 H 2.675805 8.947586 7.746672 9.088687 8.163808 48 H 2.675812 8.059966 6.517564 8.175648 6.188142 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980070 4.815709 0.000000 39 H 3.152530 4.691457 2.393582 0.000000 40 H 4.970565 6.179405 6.022931 4.948347 0.000000 41 H 4.520225 6.286857 4.733696 2.493945 4.298062 42 H 6.245977 7.042934 4.522062 5.254066 4.318850 43 H 6.830350 5.623625 6.644748 8.319409 9.355922 44 H 7.183432 8.308053 3.708367 4.557566 6.825317 45 H 7.949720 6.655164 7.500118 9.294512 11.201761 46 H 5.631566 5.100225 4.219241 5.944309 9.440559 47 H 9.706802 8.492903 8.836103 10.724634 13.291461 48 H 7.932141 7.349002 6.309545 8.009299 11.863959 41 42 43 44 45 41 H 0.000000 42 H 6.041909 0.000000 43 H 10.463814 7.606595 0.000000 44 H 5.539638 4.166563 9.360735 0.000000 45 H 11.637222 9.364654 2.295267 10.334940 0.000000 46 H 8.426108 7.827875 4.765970 7.323254 4.294920 47 H 13.175589 11.237033 4.714671 11.497261 2.454834 48 H 10.460067 10.014737 6.315969 8.904618 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9293669987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8872501173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1850. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3060 377. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000533 -0.000003383 -0.000002260 2 9 0.000000392 -0.000002305 -0.000000407 3 9 -0.000000366 0.000001993 0.000000444 4 8 -0.000000284 0.000001672 0.000000581 5 7 0.000000144 -0.000000834 0.000003250 6 7 0.000000019 -0.000000471 -0.000001623 7 7 0.000000031 0.000000613 0.000004259 8 7 0.000000169 -0.000000769 0.000005673 9 7 -0.000000364 0.000001883 -0.000000577 10 6 -0.000000052 0.000000203 0.000000169 11 6 0.000000060 -0.000000457 -0.000001743 12 6 0.000000234 -0.000001251 0.000001489 13 6 -0.000000119 0.000000653 0.000000261 14 6 -0.000000278 0.000001161 -0.000003069 15 6 0.000000199 -0.000001250 -0.000001881 16 6 0.000000136 -0.000000545 -0.000000085 17 6 -0.000000405 0.000002404 0.000000605 18 6 0.000000251 -0.000001491 -0.000001795 19 6 0.000000036 -0.000000210 0.000000032 20 6 -0.000000485 0.000002897 0.000000661 21 6 0.000000421 -0.000001798 0.000004189 22 6 0.000000519 -0.000003227 -0.000002146 23 6 -0.000000245 0.000001569 0.000000418 24 6 0.000000115 -0.000000793 -0.000001531 25 6 0.000000111 0.000000618 0.000005488 26 6 0.000000234 -0.000001689 -0.000001996 27 6 -0.000000174 0.000000822 -0.000000820 28 6 0.000000151 -0.000001052 -0.000001669 29 6 -0.000000327 0.000001537 -0.000000647 30 6 -0.000000193 0.000000580 -0.000001050 31 6 -0.000000145 0.000001411 -0.000000786 32 1 0.000000204 -0.000001393 -0.000002178 33 1 0.000000284 -0.000001474 0.000001632 34 1 0.000000462 -0.000002581 0.000001083 35 1 -0.000000446 0.000002165 -0.000002708 36 1 -0.000000379 0.000001745 -0.000003045 37 1 -0.000000220 0.000000702 -0.000004424 38 1 -0.000000248 0.000001793 0.000001910 39 1 -0.000000572 0.000003422 0.000000815 40 1 0.000000205 -0.000001197 -0.000000189 41 1 -0.000000726 0.000004237 0.000000950 42 1 0.000000553 -0.000002858 0.000003714 43 1 0.000000717 -0.000004356 -0.000002318 44 1 -0.000000139 0.000001650 0.000006562 45 1 0.000000474 -0.000002998 -0.000002596 46 1 -0.000000279 0.000001591 -0.000000483 47 1 0.000000276 -0.000001772 -0.000002127 48 1 -0.000000486 0.000002833 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006562 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000119 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 9.09D-12 DEPred=-3.15D-11 R=-2.89D-01 Trust test=-2.89D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.05094038D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55767 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.600067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763182 -1.701299 2.596192 2 9 0 -3.549694 -0.999821 1.766523 3 9 0 -6.991853 -0.956893 -1.398999 4 8 0 -0.814834 0.236511 -1.265637 5 7 0 -2.119216 2.019128 0.700699 6 7 0 1.555778 -1.052673 0.249864 7 7 0 -1.848969 2.725771 -0.421569 8 7 0 -3.658797 3.572145 0.623545 9 7 0 8.633173 0.990253 -1.670499 10 6 0 -1.514152 -0.222354 -0.134583 11 6 0 -0.878710 -1.580840 0.288814 12 6 0 -1.367199 0.817523 1.004035 13 6 0 -2.998762 -0.433019 -0.467695 14 6 0 -0.818935 -2.561831 -0.886575 15 6 0 0.489504 -1.408382 0.897813 16 6 0 -3.943045 -0.806093 0.487333 17 6 0 -3.470909 -0.247491 -1.767024 18 6 0 2.659029 -0.984258 1.074836 19 6 0 -5.286137 -0.988418 0.208148 20 6 0 -4.810065 -0.419806 -2.100287 21 6 0 -3.203809 2.529753 1.300552 22 6 0 2.417587 -1.300366 2.383233 23 6 0 -5.695392 -0.787366 -1.100666 24 6 0 3.954082 -0.573985 0.498433 25 6 0 -2.799308 3.644592 -0.421939 26 6 0 5.152265 -0.726545 1.207357 27 6 0 3.990523 -0.017065 -0.785816 28 6 0 6.357698 -0.323862 0.655591 29 6 0 5.190560 0.387120 -1.349151 30 6 0 6.379766 0.236093 -0.627257 31 6 0 7.625969 0.652893 -1.204332 32 1 0 -1.530199 -1.997636 1.061666 33 1 0 -0.313051 1.081622 1.107538 34 1 0 -1.735220 0.429372 1.952618 35 1 0 -0.160310 -2.178831 -1.666834 36 1 0 -1.815087 -2.714620 -1.308513 37 1 0 -0.436376 -3.527049 -0.546719 38 1 0 -1.012718 1.183318 -1.366084 39 1 0 -2.758101 0.033332 -2.532453 40 1 0 -5.983041 -1.274885 0.985283 41 1 0 -5.163966 -0.273349 -3.113421 42 1 0 -3.613154 2.120630 2.212779 43 1 0 3.102502 -1.307195 3.218097 44 1 0 -2.866944 4.390565 -1.200551 45 1 0 5.152771 -1.174138 2.194920 46 1 0 3.064242 0.097054 -1.336150 47 1 0 7.280700 -0.446776 1.210509 48 1 0 5.210225 0.819983 -2.342852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447620 0.000000 3 F 8.755357 4.676626 0.000000 4 O 4.599888 4.266377 6.292660 0.000000 5 N 5.073725 3.506608 6.083423 2.957298 0.000000 6 N 2.560113 5.326245 8.705740 3.094922 4.810904 7 N 5.960634 4.643301 6.400519 2.824589 1.353464 8 N 7.159220 4.713934 5.975963 4.773215 2.188178 9 N 9.348041 12.813889 15.748223 9.486669 11.058708 10 C 3.851060 2.891728 5.669525 1.406729 2.467396 11 C 2.834487 3.107308 6.372483 2.392313 3.829918 12 C 3.663053 2.940648 6.368662 2.407092 1.449619 13 C 5.014795 2.369920 4.133587 2.419613 2.855131 14 C 3.920878 4.115318 6.398696 2.823902 5.019497 15 C 1.745048 4.151710 7.838998 3.014546 4.311855 16 C 5.234239 1.352251 3.588345 3.734385 3.369533 17 C 6.251300 3.613608 3.610504 2.745976 3.613073 18 C 2.534346 6.247153 9.962939 4.363006 5.656141 19 C 6.542570 2.333216 2.343797 4.864673 4.395149 20 C 7.400015 4.108183 2.353820 4.133916 4.586348 21 C 5.942853 3.576962 5.813223 4.189450 1.340487 22 C 1.715563 6.006588 10.146961 5.111242 5.867925 23 C 7.497681 3.587468 1.341102 4.989528 4.889822 24 C 3.981617 7.622076 11.115771 5.148923 6.606822 25 C 7.097817 5.188739 6.301249 4.032986 2.089253 26 C 4.705641 8.724187 12.422792 6.530654 7.789085 27 C 4.968939 8.020917 11.039559 4.835906 6.609441 28 C 6.079627 9.992372 13.521560 7.446499 8.794868 29 C 6.287201 9.382061 12.256428 6.007862 7.765189 30 C 6.759448 10.288433 13.446896 7.222867 8.784952 31 C 8.190485 11.681305 14.707482 8.451289 10.023191 32 H 2.775281 2.360258 6.080106 3.304466 4.075737 33 H 3.334519 3.904167 7.419209 2.568648 2.075251 34 H 3.346037 2.317227 6.386490 3.352831 2.059630 35 H 4.387969 4.966480 6.945131 2.534411 5.202440 36 H 4.787590 3.924951 5.467787 3.116332 5.151486 37 H 3.827557 4.629332 7.092698 3.850254 5.928582 38 H 5.212914 4.584274 6.350720 0.972466 2.488877 39 H 6.458434 4.491683 4.493320 2.328602 3.847705 40 H 6.948984 2.570442 2.608376 5.836208 5.085337 41 H 8.352833 5.191097 2.597623 4.752811 5.391982 42 H 5.822926 3.152838 5.825092 4.845603 2.128036 43 H 2.452448 6.815662 11.105687 6.150806 6.683416 44 H 8.043872 6.190794 6.756446 4.633741 3.130106 45 H 4.439303 8.714746 12.667097 7.041143 8.081549 46 H 4.898190 7.387412 10.111370 3.882223 5.891635 47 H 6.780265 10.858750 14.518111 8.493283 9.731342 48 H 7.108250 9.845548 12.366845 6.148346 8.026322 6 7 8 9 10 6 N 0.000000 7 N 5.130279 0.000000 8 N 6.979997 2.254792 0.000000 9 N 7.612547 10.697998 12.767980 0.000000 10 C 3.203388 2.980924 4.424080 10.334295 0.000000 11 C 2.491427 4.471347 5.864655 10.046161 1.558375 12 C 3.551085 2.430197 3.603350 10.353281 1.548997 13 C 4.652171 3.361861 4.203307 11.780253 1.536038 14 C 3.034520 5.407026 6.926105 10.127892 2.553814 15 C 1.297424 4.929548 6.487624 8.869556 2.546986 16 C 5.509469 4.205392 4.389569 12.885820 2.574306 17 C 5.475741 3.644342 4.509960 12.167586 2.548411 18 C 1.379284 6.027071 7.802525 6.864834 4.411194 19 C 6.842344 5.099595 4.859992 14.184205 3.864220 20 C 6.815253 4.634742 4.967932 13.523817 3.842658 21 C 6.049082 2.199935 1.323606 12.300868 3.533929 22 C 2.314159 6.502323 7.985005 7.766157 4.791668 23 C 7.380636 5.253406 5.111356 14.449651 4.328432 24 C 2.458210 6.738709 8.669600 5.389341 5.515971 25 C 6.440683 1.321884 1.355362 11.802799 4.085031 26 C 3.736024 7.974281 9.821119 4.831788 6.818806 27 C 2.841321 6.461849 8.566260 4.832344 5.546863 28 C 4.873830 8.820993 10.747560 3.509328 7.912060 29 C 4.223919 7.475604 9.609736 3.509790 6.841037 30 C 5.069628 8.599587 10.652065 2.595179 7.922553 31 C 6.470770 9.730569 11.798690 1.159993 9.244037 32 H 3.327946 4.961066 5.978740 10.940125 2.140769 33 H 2.963670 2.720375 4.198925 9.368072 2.164685 34 H 3.990802 3.305019 3.917091 10.997507 2.197732 35 H 2.808366 5.334545 7.110483 9.347109 2.829926 36 H 4.068579 5.512321 6.830485 11.091585 2.771293 37 H 3.275019 6.411617 7.883658 10.194391 3.500352 38 H 3.769365 1.992633 4.082505 9.652625 1.934928 39 H 5.246926 3.539997 4.826466 11.463847 2.713404 40 H 7.577863 5.922418 5.387640 15.027233 4.725769 41 H 7.554733 5.218237 5.569406 13.929816 4.711393 42 H 6.375009 3.227744 2.152822 12.896904 3.924983 43 H 3.356716 7.350445 8.732400 7.730780 5.807825 44 H 7.161914 2.101101 2.150388 12.001487 4.923958 45 H 4.091010 8.430876 10.131147 5.633760 7.126032 46 H 2.472403 5.646792 7.817667 5.650008 4.744204 47 H 5.836497 9.802020 11.669141 3.492053 8.899947 48 H 4.856336 7.560130 9.748510 3.492510 7.154031 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532141 3.910887 3.075540 0.000000 15 C 1.507525 2.900566 3.870910 2.495295 0.000000 16 C 3.166985 3.088380 1.393891 3.838007 4.492075 17 C 3.567042 3.638492 1.394848 3.628268 4.912627 18 C 3.672784 4.411570 5.890151 4.293263 2.217670 19 C 4.447796 4.387817 2.448942 4.861064 5.831812 20 C 4.744613 4.798033 2.438513 4.689401 6.168574 21 C 4.829770 2.528397 3.456409 6.032858 5.414025 22 C 3.915461 4.551072 6.181984 4.770537 2.436318 23 C 5.075498 5.073331 2.792495 5.193688 6.529358 24 C 4.941010 5.523402 7.021063 5.352708 3.585949 25 C 5.612397 3.475148 4.082743 6.531267 6.171756 26 C 6.160049 6.702902 8.326536 6.588479 4.722506 27 C 5.225864 5.710104 7.008875 5.442139 4.126440 28 C 7.353918 7.816534 9.424279 7.674037 5.972483 29 C 6.587247 6.980468 8.277354 6.710016 5.511135 30 C 7.538296 7.938177 9.403721 7.727673 6.302804 31 C 8.919003 9.261807 10.705454 9.041672 7.719910 32 H 1.093369 2.820463 2.635081 2.149384 2.110276 33 H 2.842355 1.091645 3.462447 4.184154 2.624537 34 H 2.746417 1.088996 2.863245 4.224677 3.072353 35 H 2.167545 4.191451 3.541554 1.090541 2.755588 36 H 2.171109 4.245530 2.704398 1.092564 3.447503 37 H 2.163678 4.706015 4.018095 1.092474 2.726293 38 H 3.224471 2.424237 2.713673 3.780691 3.754838 39 H 3.754624 3.880246 2.130405 3.633751 4.938846 40 H 5.160705 5.067989 3.424296 5.641637 6.474512 41 H 5.625669 5.706039 3.422494 5.392150 7.024245 42 H 4.987956 2.864168 3.752804 6.272088 5.569099 43 H 4.950316 5.421691 7.181551 5.813786 3.495957 44 H 6.467531 4.458257 4.880719 7.254566 7.021158 45 H 6.338566 6.920617 8.607338 6.861675 4.845969 46 H 4.582871 5.062926 6.147781 4.727669 3.726420 47 H 8.289246 8.742268 10.415561 8.629909 6.866063 48 H 7.054413 7.379984 8.513148 7.064572 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630557 6.796701 0.000000 19 C 1.383865 2.783044 7.992299 0.000000 20 C 2.756214 1.390717 8.135562 2.424631 0.000000 21 C 3.512216 4.146619 6.839013 4.231662 4.779713 22 C 6.655553 7.280631 1.367524 8.010972 8.550806 23 C 2.364912 2.384077 8.635273 1.385967 1.384972 24 C 7.900546 7.769775 1.475712 9.254063 9.142614 25 C 4.684389 4.172363 7.311637 5.295858 4.835217 26 C 9.124112 9.134307 2.510020 10.489387 10.501552 27 C 8.073721 7.529199 2.484022 9.380188 8.907321 28 C 10.313397 10.123064 3.780481 11.671364 11.503173 29 C 9.392506 8.694734 3.763646 10.680752 10.061204 30 C 10.434984 9.928179 4.269691 11.759704 11.305412 31 C 11.782718 11.147557 5.704854 13.092421 12.514325 32 H 2.751629 3.851085 4.310074 3.981719 4.821308 33 H 4.138233 4.472328 3.619695 5.461277 5.724295 34 H 2.923683 4.160108 4.698753 4.202656 5.157694 35 H 4.564420 3.834081 4.110041 5.586300 4.990217 36 H 3.375758 3.006445 5.356513 4.162719 3.855252 37 H 4.557367 4.631743 4.321661 5.525818 5.585489 38 H 3.997465 2.872398 4.913065 5.045469 4.186753 39 H 3.350796 1.082977 6.587360 3.865985 2.145381 40 H 2.151582 3.865429 8.647420 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413458 4.633256 7.090524 4.060000 5.146741 43 H 7.572840 8.317701 2.212357 8.917997 9.575039 44 H 5.568859 4.711393 8.037568 6.063859 5.265445 45 H 9.262029 9.535384 2.740327 10.627914 10.875473 46 H 7.296769 6.558397 2.673254 8.561071 7.928162 47 H 11.252758 11.158070 4.654797 12.618380 12.535896 48 H 9.717840 8.765453 4.630818 10.952239 10.099609 21 22 23 24 25 21 C 0.000000 22 C 6.887824 0.000000 23 C 4.793445 8.844273 0.000000 24 C 7.842959 2.537897 9.783405 0.000000 25 C 2.091282 7.716061 5.337623 8.015720 0.000000 26 C 8.968620 3.031570 11.090642 1.400532 9.218946 27 C 7.911866 3.763491 9.721597 1.400280 7.722820 28 C 9.999076 4.411664 12.189186 2.421699 10.037951 29 C 9.059649 4.946481 10.951945 2.422017 8.678067 30 C 10.041028 5.207938 12.127697 2.794163 9.793643 31 C 11.273027 6.619145 13.399394 4.229348 10.874227 32 H 4.832731 4.221106 4.846573 5.693975 5.970466 33 H 3.238954 3.841569 6.110554 4.617409 3.884532 34 H 2.644531 4.519207 5.146451 5.957310 4.136236 35 H 6.343424 4.880605 5.735317 4.918550 6.513550 36 H 6.019903 5.791774 4.337543 6.413322 6.495713 37 H 6.910568 4.657020 5.955668 5.393426 7.551917 38 H 3.704688 5.656241 5.087384 5.588707 3.184522 39 H 4.595944 7.261575 3.369160 7.389757 4.182961 40 H 4.722160 8.516189 2.161388 9.973701 6.026415 41 H 5.584153 9.420612 2.144251 9.811966 5.309044 42 H 1.080325 6.935568 4.875558 8.213586 3.150641 43 H 7.626842 1.079885 9.814524 2.942679 8.520647 44 H 3.135540 8.553156 5.900937 8.605795 1.080410 45 H 9.184287 2.744563 11.344299 2.162199 9.659383 46 H 7.222097 4.025513 8.807318 2.146580 6.913901 47 H 10.899210 5.074817 13.184708 3.404353 11.000489 48 H 9.327040 5.884776 11.093200 3.404988 8.707522 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149327 8.073743 7.527794 8.391040 33 H 5.757526 4.828317 6.832169 6.066909 6.965503 34 H 7.023462 6.362583 8.230733 7.672672 8.517401 35 H 6.212372 4.762231 7.163728 5.942796 7.048771 36 H 7.669814 6.423016 8.738870 7.661692 8.736501 37 H 6.492496 5.654607 7.606930 6.901232 7.786367 38 H 6.948179 5.177842 7.789852 6.254189 7.489455 39 H 8.782794 6.971169 9.663798 8.044039 9.336568 40 H 11.151010 10.207394 12.381719 11.535215 12.558756 41 H 11.193709 9.449238 12.122572 10.524499 11.819404 42 H 9.270914 8.448503 10.383557 9.653899 10.558207 43 H 2.929464 4.299342 4.257896 5.300042 5.282892 44 H 9.812775 8.162356 10.524501 8.998501 10.153323 45 H 1.084261 3.402121 2.131748 3.872905 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872866 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279890 3.311401 0.000000 34 H 9.881708 2.593492 1.778245 0.000000 35 H 8.298114 3.058454 4.283809 4.731120 0.000000 36 H 10.024198 2.492584 4.743929 4.530568 1.775881 37 H 9.105260 2.474359 4.898123 4.856640 1.774419 38 H 8.656467 4.034876 2.572679 3.479113 3.481536 39 H 10.486975 4.307001 4.508515 4.617249 3.520153 40 H 13.918185 4.511763 6.141405 4.678056 6.461814 41 H 12.964759 5.797308 6.571439 6.157505 5.546174 42 H 11.838445 4.756456 3.632048 2.540604 6.742321 43 H 6.622807 5.156435 4.671928 5.293454 5.938707 44 H 11.138736 6.907505 4.774804 5.187902 7.120411 45 H 4.583630 6.828213 6.012160 7.076325 6.644651 46 H 4.597356 5.589824 4.283350 5.827630 3.960649 47 H 2.675806 8.947584 7.746720 9.088740 8.163808 48 H 2.675811 8.059964 6.517685 8.175748 6.188096 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980080 4.815712 0.000000 39 H 3.152546 4.691466 2.393584 0.000000 40 H 4.970531 6.179383 6.022939 4.948347 0.000000 41 H 4.520231 6.286862 4.733701 2.493946 4.298062 42 H 6.245974 7.042941 4.522065 5.254060 4.318869 43 H 6.830353 5.623632 6.644728 8.319405 9.355939 44 H 7.183434 8.308054 3.708367 4.557553 6.825339 45 H 7.949728 6.655173 7.500107 9.294511 11.201771 46 H 5.631530 5.100161 4.219297 5.944314 9.440582 47 H 9.706799 8.492891 8.836109 10.724635 13.291476 48 H 7.932105 7.348937 6.309604 8.009306 11.863985 41 42 43 44 45 41 H 0.000000 42 H 6.041900 0.000000 43 H 10.463816 7.606621 0.000000 44 H 5.539628 4.166563 9.360727 0.000000 45 H 11.637224 9.364681 2.295255 10.334940 0.000000 46 H 8.426108 7.827986 4.765978 7.323360 4.294920 47 H 13.175590 11.237089 4.714666 11.497294 2.454833 48 H 10.460066 10.014862 6.315975 8.904750 4.956934 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627176 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9273462170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8852293965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 -0.000003 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3060 377. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000830 -0.000003654 -0.000002171 2 9 0.000000416 -0.000002283 -0.000000337 3 9 -0.000000137 0.000002048 0.000000559 4 8 -0.000000301 0.000001682 0.000000852 5 7 0.000000834 -0.000000938 0.000003324 6 7 0.000000172 -0.000000522 -0.000001997 7 7 -0.000000232 0.000000430 0.000004513 8 7 -0.000000125 -0.000000520 0.000005815 9 7 -0.000000151 0.000002088 -0.000000503 10 6 -0.000000110 0.000000337 -0.000000201 11 6 -0.000000155 -0.000000181 -0.000001802 12 6 0.000000168 -0.000001461 0.000001657 13 6 0.000000026 0.000000675 0.000000617 14 6 -0.000000154 0.000001194 -0.000002910 15 6 0.000000020 -0.000001220 -0.000001863 16 6 -0.000000266 -0.000000586 -0.000000363 17 6 -0.000000282 0.000002254 0.000000662 18 6 0.000000276 -0.000001624 -0.000001789 19 6 0.000000449 -0.000000172 0.000000325 20 6 -0.000000549 0.000002919 0.000000659 21 6 0.000000159 -0.000001594 0.000003862 22 6 0.000000273 -0.000003117 -0.000002181 23 6 -0.000000635 0.000001528 0.000000136 24 6 0.000000021 -0.000000690 -0.000001565 25 6 0.000000141 0.000000659 0.000005331 26 6 0.000000176 -0.000001951 -0.000001932 27 6 -0.000000076 0.000000816 -0.000000608 28 6 0.000000407 -0.000000991 -0.000001889 29 6 -0.000000350 0.000001751 -0.000000813 30 6 -0.000000178 0.000000606 -0.000000760 31 6 -0.000000476 0.000001114 -0.000000946 32 1 0.000000143 -0.000001365 -0.000002154 33 1 0.000000314 -0.000001610 0.000001518 34 1 0.000000623 -0.000002516 0.000001119 35 1 -0.000000404 0.000002159 -0.000002799 36 1 -0.000000295 0.000001715 -0.000003032 37 1 -0.000000195 0.000000700 -0.000004408 38 1 -0.000000397 0.000001611 0.000001881 39 1 -0.000000603 0.000003462 0.000000749 40 1 0.000000125 -0.000001125 -0.000000256 41 1 -0.000000661 0.000004200 0.000000923 42 1 0.000000789 -0.000002909 0.000003692 43 1 0.000000630 -0.000004307 -0.000002257 44 1 -0.000000142 0.000001676 0.000006581 45 1 0.000000495 -0.000003037 -0.000002665 46 1 -0.000000345 0.000001676 -0.000000483 47 1 0.000000231 -0.000001826 -0.000002162 48 1 -0.000000499 0.000002903 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000101 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -1.96D-11 DEPred=-5.60D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.23526601D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410537D-03 Quartic linear search produced a step of -0.40459. Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 -0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 0.00000 -0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92928 A12 1.92497 -0.00000 -0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14466 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10707 A29 2.03144 -0.00000 -0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06017 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 -0.00000 0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14145 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 -0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 -0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.402597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701324 2.596190 2 9 0 -3.549690 -0.999804 1.766531 3 9 0 -6.991860 -0.956869 -1.398979 4 8 0 -0.814833 0.236490 -1.265647 5 7 0 -2.119190 2.019126 0.700688 6 7 0 1.555772 -1.052687 0.249863 7 7 0 -1.848938 2.725766 -0.421580 8 7 0 -3.658774 3.572140 0.623520 9 7 0 8.633154 0.990304 -1.670482 10 6 0 -1.514149 -0.222365 -0.134588 11 6 0 -0.878715 -1.580853 0.288813 12 6 0 -1.367181 0.817517 1.004025 13 6 0 -2.998762 -0.433020 -0.467692 14 6 0 -0.818944 -2.561849 -0.886572 15 6 0 0.489499 -1.408400 0.897813 16 6 0 -3.943044 -0.806081 0.487341 17 6 0 -3.470912 -0.247497 -1.767021 18 6 0 2.659024 -0.984270 1.074836 19 6 0 -5.286139 -0.988398 0.208162 20 6 0 -4.810070 -0.419803 -2.100278 21 6 0 -3.203789 2.529750 1.300531 22 6 0 2.417583 -1.300384 2.383232 23 6 0 -5.695397 -0.787350 -1.100651 24 6 0 3.954074 -0.573986 0.498436 25 6 0 -2.799278 3.644586 -0.421959 26 6 0 5.152260 -0.726559 1.207351 27 6 0 3.990508 -0.017040 -0.785803 28 6 0 6.357690 -0.323863 0.655588 29 6 0 5.190542 0.387157 -1.349136 30 6 0 6.379752 0.236118 -0.627249 31 6 0 7.625951 0.652932 -1.204320 32 1 0 -1.530207 -1.997643 1.061666 33 1 0 -0.313030 1.081607 1.107518 34 1 0 -1.735198 0.429373 1.952613 35 1 0 -0.160316 -2.178855 -1.666832 36 1 0 -1.815096 -2.714637 -1.308510 37 1 0 -0.436388 -3.527067 -0.546711 38 1 0 -1.012712 1.183297 -1.366099 39 1 0 -2.758104 0.033317 -2.532454 40 1 0 -5.983042 -1.274854 0.985301 41 1 0 -5.163973 -0.273350 -3.113412 42 1 0 -3.613138 2.120628 2.212756 43 1 0 3.102497 -1.307211 3.218096 44 1 0 -2.866910 4.390558 -1.200572 45 1 0 5.152770 -1.174171 2.194906 46 1 0 3.064224 0.097088 -1.336130 47 1 0 7.280695 -0.446785 1.210499 48 1 0 5.210202 0.820040 -2.342828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599894 4.266376 6.292659 0.000000 5 N 5.073730 3.506606 6.083425 2.957298 0.000000 6 N 2.560114 5.326239 8.705738 3.094917 4.810885 7 N 5.960640 4.643303 6.400528 2.824592 1.353463 8 N 7.159226 4.713920 5.975942 4.773208 2.188179 9 N 9.348040 12.813870 15.748215 9.486653 11.058653 10 C 3.851064 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107309 6.372483 2.392313 3.829917 12 C 3.663057 2.940648 6.368664 2.407092 1.449619 13 C 5.014796 2.369920 4.133587 2.419612 2.855132 14 C 3.920873 4.115326 6.398704 2.823901 5.019498 15 C 1.745048 4.151707 7.838997 3.014548 4.311850 16 C 5.234238 1.352251 3.588345 3.734385 3.369533 17 C 6.251301 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247144 9.962935 4.363002 5.656120 19 C 6.542568 2.333216 2.343797 4.864673 4.395150 20 C 7.400015 4.108183 2.353820 4.133915 4.586351 21 C 5.942858 3.576948 5.813205 4.189442 1.340487 22 C 1.715562 6.006581 10.146957 5.111243 5.867913 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622064 11.115766 5.148915 6.606790 25 C 7.097823 5.188734 6.301246 4.032983 2.089253 26 C 4.705642 8.724177 12.422787 6.530648 7.789061 27 C 4.968937 8.020899 11.039551 4.835889 6.609390 28 C 6.079628 9.992360 13.521554 7.446490 8.794835 29 C 6.287200 9.382040 12.256419 6.007844 7.765132 30 C 6.759447 10.288415 13.446888 7.222852 8.784904 31 C 8.190484 11.681286 14.707473 8.451273 10.023139 32 H 2.775282 2.360260 6.080102 3.304466 4.075737 33 H 3.334528 3.904169 7.419210 2.568645 2.075251 34 H 3.346036 2.317230 6.386496 3.352830 2.059631 35 H 4.387965 4.966487 6.945141 2.534409 5.202439 36 H 4.787587 3.924964 5.467798 3.116330 5.151490 37 H 3.827548 4.629340 7.092707 3.850253 5.928581 38 H 5.212923 4.584272 6.350717 0.972466 2.488877 39 H 6.458437 4.491683 4.493320 2.328601 3.847707 40 H 6.948982 2.570443 2.608375 5.836207 5.085338 41 H 8.352832 5.191097 2.597624 4.752810 5.391986 42 H 5.822928 3.152814 5.825065 4.845593 2.128035 43 H 2.452447 6.815653 11.105682 6.150807 6.683403 44 H 8.043879 6.190791 6.756446 4.633739 3.130106 45 H 4.439304 8.714741 12.667094 7.041141 8.081537 46 H 4.898187 7.387390 10.111361 3.882201 5.891574 47 H 6.780266 10.858740 14.518106 8.493275 9.731313 48 H 7.108248 9.845525 12.366834 6.148324 8.026256 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979980 2.254793 0.000000 9 N 7.612547 10.697936 12.767921 0.000000 10 C 3.203381 2.980928 4.424072 10.334277 0.000000 11 C 2.491426 4.471349 5.864647 10.046161 1.558375 12 C 3.551067 2.430197 3.603349 10.353239 1.548997 13 C 4.652166 3.361868 4.203293 11.780239 1.536037 14 C 3.034523 5.407031 6.926098 10.127905 2.553815 15 C 1.297424 4.929545 6.487618 8.869556 2.546985 16 C 5.509464 4.205397 4.389553 12.885805 2.574306 17 C 5.475738 3.644352 4.509945 12.167575 2.548410 18 C 1.379284 6.027051 7.802507 6.864834 4.411187 19 C 6.842340 5.099602 4.859973 14.184191 3.864219 20 C 6.815251 4.634753 4.967914 13.523808 3.842657 21 C 6.049064 2.199935 1.323606 12.300814 3.533920 22 C 2.314159 6.502312 7.984997 7.766156 4.791665 23 C 7.380633 5.253416 5.111336 14.449641 4.328432 24 C 2.458210 6.738675 8.669571 5.389341 5.515960 25 C 6.440666 1.321884 1.355362 11.802734 4.085028 26 C 3.736023 7.974254 9.821098 4.831787 6.818798 27 C 2.841322 6.461793 8.566208 4.832345 5.546845 28 C 4.873829 8.820956 10.747530 3.509327 7.912049 29 C 4.223919 7.475541 9.609676 3.509791 6.841017 30 C 5.069627 8.599534 10.652017 2.595179 7.922536 31 C 6.470769 9.730511 11.798635 1.159993 9.244019 32 H 3.327947 4.961069 5.978733 10.940126 2.140769 33 H 2.963646 2.720370 4.198929 9.368022 2.164683 34 H 3.990782 3.305019 3.917092 10.997462 2.197734 35 H 2.808369 5.334548 7.110475 9.347123 2.829927 36 H 4.068582 5.512329 6.830479 11.091597 2.771296 37 H 3.275025 6.411620 7.883650 10.194415 3.500352 38 H 3.769359 1.992637 4.082499 9.652597 1.934927 39 H 5.246925 3.540008 4.826452 11.463838 2.713404 40 H 7.577859 5.922423 5.387621 15.027219 4.725769 41 H 7.554731 5.218249 5.569388 13.929809 4.711392 42 H 6.374990 3.227743 2.152822 12.896854 3.924971 43 H 3.356716 7.350432 8.732392 7.730778 5.807822 44 H 7.161898 2.101101 2.150388 12.001417 4.923956 45 H 4.091008 8.430861 10.131142 5.633759 7.126028 46 H 2.472405 5.646726 7.817603 5.650009 4.744181 47 H 5.836495 9.801987 11.669116 3.492051 8.899938 48 H 4.856337 7.560055 9.748436 3.492512 7.154008 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166985 3.088382 1.393891 3.838015 4.492073 17 C 3.567041 3.638493 1.394848 3.628271 4.912626 18 C 3.672784 4.411550 5.890145 4.293266 2.217670 19 C 4.447796 4.387818 2.448942 4.861072 5.831810 20 C 4.744612 4.798034 2.438513 4.689406 6.168574 21 C 4.829762 2.528396 3.456394 6.032850 5.414018 22 C 3.915461 4.551061 6.181980 4.770536 2.436318 23 C 5.075498 5.073333 2.792495 5.193695 6.529357 24 C 4.941010 5.523374 7.021054 5.352714 3.585949 25 C 5.612395 3.475148 4.082739 6.531265 6.171752 26 C 6.160048 6.702882 8.326529 6.588480 4.722505 27 C 5.225863 5.710062 7.008861 5.442154 4.126440 28 C 7.353918 7.816507 9.424270 7.674041 5.972483 29 C 6.587247 6.980423 8.277338 6.710031 5.511134 30 C 7.538295 7.938139 9.403708 7.727683 6.302803 31 C 8.919002 9.261766 10.705440 9.041683 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184150 2.624531 34 H 2.746416 1.088995 2.863249 4.224678 3.072343 35 H 2.167545 4.191448 3.541560 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780689 3.754840 39 H 3.754623 3.880247 2.130405 3.633752 4.938846 40 H 5.160706 5.067991 3.424296 5.641647 6.474510 41 H 5.625668 5.706041 3.422494 5.392154 7.024245 42 H 4.987944 2.864167 3.752783 6.272076 5.569088 43 H 4.950316 5.421679 7.181546 5.813786 3.495957 44 H 6.467529 4.458257 4.880718 7.254566 7.021155 45 H 6.338564 6.920606 8.607335 6.861670 4.845968 46 H 4.582870 5.062875 6.147764 4.727689 3.726420 47 H 8.289245 8.742246 10.415553 8.629910 6.866063 48 H 7.054412 7.379932 8.513130 7.064592 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796698 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512200 4.146605 6.838995 4.231644 4.779697 22 C 6.655548 7.280628 1.367524 8.010967 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900536 7.769769 1.475712 9.254055 9.142609 25 C 4.684385 4.172361 7.311618 5.295854 4.835214 26 C 9.124105 9.134302 2.510020 10.489380 10.501548 27 C 8.073706 7.529189 2.484021 9.380175 8.907314 28 C 10.313387 10.123057 3.780481 11.671355 11.503167 29 C 9.392489 8.694722 3.763646 10.680738 10.061194 30 C 10.434970 9.928169 4.269690 11.759692 11.305404 31 C 11.782703 11.147546 5.704853 13.092407 12.514316 32 H 2.751627 3.851081 4.310075 3.981717 4.821304 33 H 4.138235 4.472327 3.619671 5.461279 5.724294 34 H 2.923689 4.160112 4.698730 4.202661 5.157699 35 H 4.564428 3.834088 4.110043 5.586309 4.990225 36 H 3.375771 3.006450 5.356515 4.162732 3.855259 37 H 4.557375 4.631746 4.321667 5.525826 5.585495 38 H 3.997463 2.872396 4.913059 5.045467 4.186750 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902028 3.399864 1.083115 42 H 3.413432 4.633235 7.090505 4.059971 5.146717 43 H 7.572834 8.317698 2.212357 8.917990 9.575036 44 H 5.568858 4.711394 8.037549 6.063857 5.265446 45 H 9.262025 9.535381 2.740327 10.627910 10.875470 46 H 7.296751 6.558385 2.673253 8.561056 7.928153 47 H 11.252750 11.158064 4.654797 12.618373 12.535891 48 H 9.717821 8.765439 4.630818 10.952222 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887815 0.000000 23 C 4.793427 8.844269 0.000000 24 C 7.842929 2.537896 9.783399 0.000000 25 C 2.091282 7.716052 5.337620 8.015687 0.000000 26 C 8.968600 3.031572 11.090637 1.400532 9.218921 27 C 7.911817 3.763489 9.721588 1.400280 7.722764 28 C 9.999047 4.411665 12.189179 2.421699 10.037916 29 C 9.059593 4.946480 10.951935 2.422017 8.678002 30 C 10.040983 5.207938 12.127688 2.794163 9.793589 31 C 11.272977 6.619145 13.399383 4.229348 10.874166 32 H 4.832724 4.221107 4.846570 5.693976 5.970463 33 H 3.238960 3.841559 6.110555 4.617374 3.884532 34 H 2.644533 4.519190 5.146457 5.957279 4.136236 35 H 6.343416 4.880604 5.735326 4.918556 6.513547 36 H 6.019897 5.791774 4.337554 6.413327 6.495714 37 H 6.910560 4.657020 5.955676 5.393438 7.551915 38 H 3.704682 5.656242 5.087382 5.588693 3.184519 39 H 4.595931 7.261574 3.369160 7.389753 4.182959 40 H 4.722142 8.516183 2.161388 9.973692 6.026410 41 H 5.584137 9.420610 2.144251 9.811963 5.309042 42 H 1.080325 6.935559 4.875532 8.213558 3.150641 43 H 7.626832 1.079885 9.814519 2.942678 8.520637 44 H 3.135540 8.553148 5.900937 8.605762 1.080410 45 H 9.184281 2.744567 11.344296 2.162199 9.659372 46 H 7.222037 4.025510 8.807307 2.146580 6.913835 47 H 10.899187 5.074820 13.184702 3.404353 11.000459 48 H 9.326973 5.884774 11.093187 3.404988 8.707443 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149327 8.073744 7.527795 8.391041 33 H 5.757501 4.828264 6.832136 6.066853 6.965457 34 H 7.023437 6.362540 8.230703 7.672626 8.517361 35 H 6.212371 4.762247 7.163730 5.942813 7.048781 36 H 7.669815 6.423028 8.738873 7.661705 8.736509 37 H 6.492501 5.654632 7.606940 6.901259 7.786386 38 H 6.948170 5.177814 7.789837 6.254157 7.489430 39 H 8.782791 6.971162 9.663793 8.044030 9.336560 40 H 11.151004 10.207380 12.381711 11.535201 12.558743 41 H 11.193706 9.449232 12.122567 10.524491 11.819397 42 H 9.270895 8.448456 10.383531 9.653847 10.558165 43 H 2.929467 4.299338 4.257898 5.300039 5.282891 44 H 9.812749 8.162300 10.524463 8.998434 10.153266 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279842 3.311404 0.000000 34 H 9.881666 2.593494 1.778245 0.000000 35 H 8.298126 3.058454 4.283800 4.731119 0.000000 36 H 10.024208 2.492585 4.743928 4.530574 1.775881 37 H 9.105282 2.474359 4.898118 4.856639 1.774419 38 H 8.656440 4.034876 2.572678 3.479114 3.481535 39 H 10.486966 4.306998 4.508513 4.617253 3.520157 40 H 13.918172 4.511763 6.141407 4.678062 6.461824 41 H 12.964752 5.797303 6.571438 6.157510 5.546181 42 H 11.838398 4.756444 3.632056 2.540605 6.742309 43 H 6.622806 5.156436 4.671918 5.293436 5.938706 44 H 11.138671 6.907504 4.774802 5.187902 7.120410 45 H 4.583630 6.828215 6.012148 7.076310 6.644644 46 H 4.597356 5.589823 4.283286 5.827581 3.960674 47 H 2.675805 8.947586 7.746693 9.088713 8.163807 48 H 2.675812 8.059964 6.517622 8.175697 6.188118 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152547 4.691468 2.393582 0.000000 40 H 4.970546 6.179393 6.022937 4.948347 0.000000 41 H 4.520235 6.286866 4.733698 2.493945 4.298062 42 H 6.245963 7.042929 4.522058 5.254043 4.318841 43 H 6.830354 5.623632 6.644728 8.319404 9.355931 44 H 7.183436 8.308054 3.708365 4.557554 6.825336 45 H 7.949724 6.655169 7.500105 9.294509 11.201768 46 H 5.631547 5.100193 4.219260 5.944306 9.440567 47 H 9.706800 8.492897 8.836097 10.724630 13.291469 48 H 7.932122 7.348970 6.309565 8.009294 11.863968 41 42 43 44 45 41 H 0.000000 42 H 6.041878 0.000000 43 H 10.463814 7.606612 0.000000 44 H 5.539630 4.166563 9.360717 0.000000 45 H 11.637221 9.364676 2.295264 10.334928 0.000000 46 H 8.426102 7.827929 4.765973 7.323293 4.294920 47 H 13.175586 11.237069 4.714670 11.497262 2.454834 48 H 10.460058 10.014799 6.315971 8.904666 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9289252898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8868084082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2550 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2865 1257. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000581 -0.000003456 -0.000002247 2 9 0.000000430 -0.000002285 -0.000000307 3 9 -0.000000271 0.000002003 0.000000488 4 8 -0.000000303 0.000001597 0.000000626 5 7 0.000000217 -0.000000890 0.000003386 6 7 -0.000000065 -0.000000516 -0.000001726 7 7 -0.000000039 0.000000512 0.000004129 8 7 0.000000208 -0.000000748 0.000005825 9 7 -0.000000211 0.000001952 -0.000000609 10 6 0.000000029 0.000000227 0.000000170 11 6 0.000000044 -0.000000396 -0.000001765 12 6 0.000000247 -0.000001373 0.000001566 13 6 0.000000030 0.000000669 0.000000320 14 6 -0.000000247 0.000001205 -0.000003019 15 6 0.000000231 -0.000001147 -0.000001925 16 6 -0.000000092 -0.000000592 -0.000000139 17 6 -0.000000476 0.000002384 0.000000492 18 6 0.000000170 -0.000001516 -0.000001893 19 6 0.000000047 -0.000000182 0.000000007 20 6 -0.000000513 0.000002870 0.000000721 21 6 0.000000336 -0.000001596 0.000004101 22 6 0.000000454 -0.000003255 -0.000002046 23 6 -0.000000281 0.000001564 0.000000380 24 6 0.000000151 -0.000000776 -0.000001502 25 6 0.000000027 0.000000646 0.000005460 26 6 0.000000322 -0.000001779 -0.000001926 27 6 -0.000000140 0.000000878 -0.000000874 28 6 0.000000210 -0.000000982 -0.000001932 29 6 -0.000000106 0.000001611 -0.000000582 30 6 -0.000000042 0.000000650 -0.000001057 31 6 -0.000000644 0.000001209 -0.000000639 32 1 0.000000190 -0.000001391 -0.000002164 33 1 0.000000297 -0.000001514 0.000001604 34 1 0.000000502 -0.000002542 0.000001065 35 1 -0.000000440 0.000002155 -0.000002728 36 1 -0.000000355 0.000001736 -0.000003044 37 1 -0.000000219 0.000000705 -0.000004424 38 1 -0.000000296 0.000001809 0.000001911 39 1 -0.000000572 0.000003428 0.000000801 40 1 0.000000210 -0.000001178 -0.000000211 41 1 -0.000000695 0.000004222 0.000000947 42 1 0.000000663 -0.000002852 0.000003677 43 1 0.000000721 -0.000004359 -0.000002276 44 1 -0.000000140 0.000001652 0.000006546 45 1 0.000000464 -0.000003020 -0.000002622 46 1 -0.000000338 0.000001629 -0.000000471 47 1 0.000000236 -0.000001817 -0.000002130 48 1 -0.000000530 0.000002850 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006546 RMS 0.000001807 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 0.000000068 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -2.59D-11 DEPred=-2.40D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.24355686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 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3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.116536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701297 2.596193 2 9 0 -3.549694 -0.999820 1.766523 3 9 0 -6.991854 -0.956893 -1.398998 4 8 0 -0.814834 0.236509 -1.265638 5 7 0 -2.119211 2.019128 0.700699 6 7 0 1.555777 -1.052676 0.249863 7 7 0 -1.848966 2.725770 -0.421570 8 7 0 -3.658793 3.572144 0.623546 9 7 0 8.633172 0.990253 -1.670497 10 6 0 -1.514152 -0.222356 -0.134584 11 6 0 -0.878711 -1.580841 0.288813 12 6 0 -1.367196 0.817522 1.004034 13 6 0 -2.998763 -0.433019 -0.467695 14 6 0 -0.818935 -2.561833 -0.886576 15 6 0 0.489502 -1.408384 0.897813 16 6 0 -3.943045 -0.806093 0.487333 17 6 0 -3.470910 -0.247490 -1.767024 18 6 0 2.659028 -0.984257 1.074836 19 6 0 -5.286137 -0.988418 0.208149 20 6 0 -4.810066 -0.419805 -2.100286 21 6 0 -3.203804 2.529753 1.300552 22 6 0 2.417584 -1.300362 2.383234 23 6 0 -5.695393 -0.787365 -1.100665 24 6 0 3.954081 -0.573984 0.498434 25 6 0 -2.799306 3.644591 -0.421939 26 6 0 5.152263 -0.726546 1.207357 27 6 0 3.990521 -0.017061 -0.785814 28 6 0 6.357696 -0.323863 0.655591 29 6 0 5.190557 0.387123 -1.349150 30 6 0 6.379764 0.236094 -0.627256 31 6 0 7.625967 0.652893 -1.204332 32 1 0 -1.530200 -1.997637 1.061664 33 1 0 -0.313047 1.081618 1.107533 34 1 0 -1.735215 0.429372 1.952618 35 1 0 -0.160309 -2.178832 -1.666835 36 1 0 -1.815086 -2.714623 -1.308514 37 1 0 -0.436374 -3.527050 -0.546719 38 1 0 -1.012720 1.183315 -1.366087 39 1 0 -2.758102 0.033333 -2.532453 40 1 0 -5.983041 -1.274885 0.985284 41 1 0 -5.163967 -0.273348 -3.113420 42 1 0 -3.613147 2.120630 2.212780 43 1 0 3.102498 -1.307187 3.218099 44 1 0 -2.866942 4.390564 -1.200551 45 1 0 5.152770 -1.174141 2.194919 46 1 0 3.064239 0.097059 -1.336147 47 1 0 7.280699 -0.446778 1.210507 48 1 0 5.210222 0.819988 -2.342850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599887 4.266377 6.292659 0.000000 5 N 5.073720 3.506609 6.083426 2.957298 0.000000 6 N 2.560114 5.326245 8.705740 3.094921 4.810901 7 N 5.960631 4.643302 6.400521 2.824589 1.353464 8 N 7.159215 4.713933 5.975965 4.773215 2.188178 9 N 9.348040 12.813887 15.748222 9.486667 11.058702 10 C 3.851058 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107308 6.372482 2.392313 3.829918 12 C 3.663048 2.940650 6.368664 2.407092 1.449619 13 C 5.014793 2.369920 4.133587 2.419612 2.855132 14 C 3.920878 4.115320 6.398698 2.823902 5.019498 15 C 1.745048 4.151709 7.838997 3.014546 4.311853 16 C 5.234237 1.352251 3.588345 3.734385 3.369535 17 C 6.251299 3.613608 3.610504 2.745976 3.613074 18 C 2.534346 6.247151 9.962937 4.363004 5.656135 19 C 6.542568 2.333216 2.343797 4.864673 4.395152 20 C 7.400013 4.108183 2.353820 4.133916 4.586350 21 C 5.942847 3.576962 5.813225 4.189449 1.340487 22 C 1.715562 6.006585 10.146959 5.111240 5.867917 23 C 7.497679 3.587468 1.341101 4.989528 4.889826 24 C 3.981617 7.622074 11.115770 5.148922 6.606816 25 C 7.097812 5.188739 6.301251 4.032986 2.089253 26 C 4.705641 8.724185 12.422791 6.530653 7.789080 27 C 4.968939 8.020915 11.039557 4.835904 6.609434 28 C 6.079628 9.992370 13.521558 7.446498 8.794862 29 C 6.287201 9.382058 12.256427 6.007860 7.765181 30 C 6.759447 10.288431 13.446895 7.222865 8.784945 31 C 8.190485 11.681302 14.707480 8.451287 10.023185 32 H 2.775281 2.360258 6.080104 3.304466 4.075737 33 H 3.334515 3.904169 7.419211 2.568646 2.075251 34 H 3.346029 2.317230 6.386495 3.352830 2.059631 35 H 4.387969 4.966482 6.945133 2.534410 5.202440 36 H 4.787591 3.924955 5.467790 3.116332 5.151489 37 H 3.827558 4.629334 7.092700 3.850253 5.928582 38 H 5.212913 4.584273 6.350718 0.972466 2.488877 39 H 6.458434 4.491683 4.493319 2.328602 3.847705 40 H 6.948982 2.570443 2.608375 5.836208 5.085341 41 H 8.352831 5.191097 2.597623 4.752811 5.391984 42 H 5.822917 3.152837 5.825096 4.845602 2.128035 43 H 2.452447 6.815658 11.105684 6.150804 6.683406 44 H 8.043868 6.190793 6.756447 4.633741 3.130106 45 H 4.439303 8.714745 12.667096 7.041142 8.081545 46 H 4.898189 7.387410 10.111369 3.882220 5.891626 47 H 6.780265 10.858749 14.518109 8.493282 9.731337 48 H 7.108249 9.845546 12.366843 6.148344 8.026314 6 7 8 9 10 6 N 0.000000 7 N 5.130278 0.000000 8 N 6.979996 2.254793 0.000000 9 N 7.612546 10.697993 12.767975 0.000000 10 C 3.203388 2.980924 4.424079 10.334293 0.000000 11 C 2.491427 4.471347 5.864654 10.046160 1.558375 12 C 3.551082 2.430197 3.603350 10.353275 1.548997 13 C 4.652171 3.361861 4.203306 11.780252 1.536038 14 C 3.034518 5.407027 6.926105 10.127890 2.553815 15 C 1.297424 4.929547 6.487622 8.869556 2.546986 16 C 5.509468 4.205393 4.389568 12.885819 2.574307 17 C 5.475741 3.644342 4.509959 12.167585 2.548411 18 C 1.379284 6.027067 7.802520 6.864834 4.411192 19 C 6.842343 5.099597 4.859993 14.184203 3.864220 20 C 6.815253 4.634743 4.967932 13.523816 3.842658 21 C 6.049080 2.199935 1.323605 12.300862 3.533928 22 C 2.314160 6.502316 7.984997 7.766156 4.791665 23 C 7.380635 5.253408 5.111357 14.449651 4.328432 24 C 2.458210 6.738704 8.669595 5.389341 5.515969 25 C 6.440682 1.321884 1.355362 11.802794 4.085030 26 C 3.736024 7.974278 9.821114 4.831787 6.818805 27 C 2.841321 6.461842 8.566253 4.832344 5.546861 28 C 4.873830 8.820989 10.747556 3.509327 7.912058 29 C 4.223919 7.475598 9.609729 3.509790 6.841035 30 C 5.069628 8.599581 10.652060 2.595179 7.922551 31 C 6.470769 9.730564 11.798685 1.159993 9.244035 32 H 3.327946 4.961066 5.978739 10.940124 2.140769 33 H 2.963666 2.720375 4.198926 9.368064 2.164684 34 H 3.990798 3.305019 3.917091 10.997499 2.197733 35 H 2.808364 5.334545 7.110483 9.347108 2.829926 36 H 4.068578 5.512323 6.830487 11.091584 2.771295 37 H 3.275016 6.411617 7.883658 10.194389 3.500352 38 H 3.769367 1.992633 4.082505 9.652625 1.934927 39 H 5.246927 3.539996 4.826464 11.463847 2.713404 40 H 7.577862 5.922420 5.387641 15.027232 4.725769 41 H 7.554732 5.218238 5.569406 13.929815 4.711392 42 H 6.375005 3.227743 2.152822 12.896895 3.924981 43 H 3.356717 7.350437 8.732390 7.730780 5.807822 44 H 7.161914 2.101101 2.150388 12.001483 4.923957 45 H 4.091009 8.430873 10.131144 5.633759 7.126031 46 H 2.472404 5.646783 7.817658 5.650008 4.744201 47 H 5.836496 9.802016 11.669137 3.492052 8.899946 48 H 4.856336 7.560123 9.748502 3.492511 7.154028 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075542 0.000000 15 C 1.507525 2.900564 3.870910 2.495295 0.000000 16 C 3.166985 3.088382 1.393891 3.838009 4.492074 17 C 3.567042 3.638492 1.394848 3.628270 4.912626 18 C 3.672784 4.411564 5.890149 4.293263 2.217670 19 C 4.447795 4.387819 2.448942 4.861065 5.831811 20 C 4.744612 4.798034 2.438513 4.689403 6.168574 21 C 4.829768 2.528397 3.456408 6.032858 5.414022 22 C 3.915461 4.551065 6.181982 4.770537 2.436318 23 C 5.075498 5.073333 2.792495 5.193689 6.529357 24 C 4.941010 5.523396 7.021062 5.352707 3.585949 25 C 5.612397 3.475148 4.082742 6.531267 6.171755 26 C 6.160048 6.702898 8.326535 6.588478 4.722506 27 C 5.225864 5.710098 7.008873 5.442139 4.126440 28 C 7.353918 7.816529 9.424278 7.674035 5.972483 29 C 6.587247 6.980462 8.277352 6.710016 5.511135 30 C 7.538296 7.938171 9.403720 7.727672 6.302803 31 C 8.919002 9.261801 10.705452 9.041670 7.719909 32 H 1.093369 2.820463 2.635080 2.149385 2.110276 33 H 2.842353 1.091645 3.462447 4.184152 2.624534 34 H 2.746417 1.088995 2.863248 4.224677 3.072349 35 H 2.167545 4.191450 3.541556 1.090541 2.755588 36 H 2.171109 4.245531 2.704401 1.092563 3.447502 37 H 2.163678 4.706014 4.018097 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780690 3.754839 39 H 3.754625 3.880246 2.130405 3.633754 4.938846 40 H 5.160704 5.067992 3.424296 5.641638 6.474511 41 H 5.625668 5.706040 3.422494 5.392152 7.024245 42 H 4.987954 2.864167 3.752804 6.272087 5.569094 43 H 4.950316 5.421682 7.181548 5.813787 3.495957 44 H 6.467530 4.458258 4.880718 7.254566 7.021157 45 H 6.338565 6.920613 8.607337 6.861673 4.845969 46 H 4.582871 5.062918 6.147779 4.727670 3.726420 47 H 8.289246 8.742264 10.415560 8.629907 6.866063 48 H 7.054413 7.379977 8.513147 7.064572 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630556 6.796700 0.000000 19 C 1.383865 2.783044 7.992297 0.000000 20 C 2.756214 1.390717 8.135561 2.424631 0.000000 21 C 3.512217 4.146619 6.839007 4.231664 4.779714 22 C 6.655551 7.280629 1.367524 8.010970 8.550805 23 C 2.364912 2.384077 8.635271 1.385967 1.384972 24 C 7.900544 7.769774 1.475712 9.254061 9.142613 25 C 4.684389 4.172362 7.311633 5.295858 4.835216 26 C 9.124111 9.134307 2.510020 10.489385 10.501552 27 C 8.073720 7.529198 2.484022 9.380186 8.907321 28 C 10.313396 10.123063 3.780481 11.671362 11.503172 29 C 9.392504 8.694733 3.763647 10.680750 10.061203 30 C 10.434983 9.928178 4.269691 11.759702 11.305411 31 C 11.782716 11.147555 5.704853 13.092419 12.514324 32 H 2.751628 3.851084 4.310074 3.981718 4.821307 33 H 4.138235 4.472327 3.619688 5.461279 5.724295 34 H 2.923688 4.160111 4.698746 4.202660 5.157697 35 H 4.564422 3.834084 4.110040 5.586301 4.990219 36 H 3.375762 3.006448 5.356512 4.162721 3.855255 37 H 4.557369 4.631745 4.321660 5.525819 5.585492 38 H 3.997464 2.872395 4.913065 5.045467 4.186750 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647418 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413459 4.633256 7.090516 4.060003 5.146743 43 H 7.572837 8.317698 2.212357 8.917994 9.575037 44 H 5.568859 4.711392 8.037564 6.063859 5.265444 45 H 9.262028 9.535383 2.740327 10.627913 10.875472 46 H 7.296767 6.558395 2.673253 8.561069 7.928161 47 H 11.252757 11.158070 4.654797 12.618379 12.535895 48 H 9.717838 8.765452 4.630818 10.952237 10.099608 21 22 23 24 25 21 C 0.000000 22 C 6.887815 0.000000 23 C 4.793447 8.844270 0.000000 24 C 7.842952 2.537897 9.783404 0.000000 25 C 2.091282 7.716055 5.337624 8.015715 0.000000 26 C 8.968614 3.031571 11.090641 1.400532 9.218942 27 C 7.911858 3.763491 9.721596 1.400280 7.722813 28 C 9.999070 4.411664 12.189185 2.421699 10.037947 29 C 9.059641 4.946481 10.951944 2.422017 8.678060 30 C 10.041021 5.207938 12.127696 2.794163 9.793638 31 C 11.273020 6.619145 13.399392 4.229348 10.874222 32 H 4.832730 4.221107 4.846572 5.693975 5.970465 33 H 3.238955 3.841561 6.110555 4.617402 3.884533 34 H 2.644531 4.519198 5.146455 5.957303 4.136236 35 H 6.343424 4.880605 5.735318 4.918550 6.513549 36 H 6.019905 5.791774 4.337546 6.413321 6.495715 37 H 6.910567 4.657021 5.955670 5.393425 7.551917 38 H 3.704688 5.656240 5.087382 5.588707 3.184522 39 H 4.595943 7.261574 3.369160 7.389757 4.182959 40 H 4.722163 8.516186 2.161388 9.973699 6.026416 41 H 5.584154 9.420610 2.144251 9.811965 5.309044 42 H 1.080325 6.935558 4.875562 8.213578 3.150641 43 H 7.626830 1.079885 9.814521 2.942679 8.520638 44 H 3.135540 8.553150 5.900937 8.605791 1.080410 45 H 9.184283 2.744564 11.344298 2.162199 9.659380 46 H 7.222088 4.025512 8.807316 2.146580 6.913893 47 H 10.899205 5.074818 13.184706 3.404353 11.000486 48 H 9.327032 5.884776 11.093198 3.404988 8.707515 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435185 32 H 6.803839 6.149327 8.073743 7.527794 8.391040 33 H 5.757520 4.828308 6.832163 6.066900 6.965496 34 H 7.023455 6.362575 8.230726 7.672664 8.517394 35 H 6.212370 4.762231 7.163726 5.942796 7.048770 36 H 7.669812 6.423016 8.738868 7.661692 8.736500 37 H 6.492494 5.654608 7.606928 6.901232 7.786365 38 H 6.948180 5.177841 7.789853 6.254187 7.489454 39 H 8.782794 6.971169 9.663798 8.044039 9.336567 40 H 11.151009 10.207392 12.381718 11.535214 12.558754 41 H 11.193709 9.449237 12.122571 10.524497 11.819403 42 H 9.270907 8.448494 10.383549 9.653890 10.558199 43 H 2.929465 4.299341 4.257897 5.300041 5.282892 44 H 9.812772 8.162351 10.524497 8.998496 10.153319 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872866 2.147715 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797726 0.000000 33 H 8.279883 3.311401 0.000000 34 H 9.881701 2.593492 1.778245 0.000000 35 H 8.298113 3.058454 4.283805 4.731120 0.000000 36 H 10.024196 2.492584 4.743929 4.530571 1.775881 37 H 9.105258 2.474359 4.898120 4.856639 1.774419 38 H 8.656467 4.034875 2.572679 3.479114 3.481535 39 H 10.486975 4.307001 4.508513 4.617251 3.520156 40 H 13.918184 4.511762 6.141408 4.678061 6.461815 41 H 12.964758 5.797307 6.571439 6.157508 5.546176 42 H 11.838436 4.756454 3.632048 2.540604 6.742320 43 H 6.622807 5.156435 4.671919 5.293443 5.938708 44 H 11.138731 6.907504 4.774804 5.187902 7.120411 45 H 4.583630 6.828213 6.012155 7.076319 6.644649 46 H 4.597356 5.589824 4.283339 5.827621 3.960651 47 H 2.675805 8.947584 7.746714 9.088733 8.163805 48 H 2.675811 8.059964 6.517675 8.175740 6.188096 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815711 0.000000 39 H 3.152550 4.691470 2.393580 0.000000 40 H 4.970534 6.179384 6.022938 4.948347 0.000000 41 H 4.520233 6.286864 4.733698 2.493945 4.298062 42 H 6.245976 7.042940 4.522064 5.254059 4.318873 43 H 6.830354 5.623634 6.644726 8.319403 9.355935 44 H 7.183436 8.308054 3.708367 4.557551 6.825339 45 H 7.949727 6.655170 7.500108 9.294511 11.201770 46 H 5.631531 5.100163 4.219295 5.944314 9.440580 47 H 9.706797 8.492888 8.836110 10.724635 13.291475 48 H 7.932105 7.348937 6.309602 8.009305 11.863984 41 42 43 44 45 41 H 0.000000 42 H 6.041902 0.000000 43 H 10.463814 7.606608 0.000000 44 H 5.539627 4.166563 9.360718 0.000000 45 H 11.637223 9.364675 2.295259 10.334938 0.000000 46 H 8.426107 7.827976 4.765976 7.323352 4.294920 47 H 13.175589 11.237082 4.714668 11.497292 2.454833 48 H 10.460065 10.014853 6.315974 8.904743 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627176 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9276636820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8855468530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000730 -0.000003608 -0.000002210 2 9 0.000000404 -0.000002255 -0.000000389 3 9 -0.000000272 0.000002061 0.000000519 4 8 -0.000000339 0.000001704 0.000000696 5 7 0.000000603 -0.000000905 0.000003299 6 7 0.000000186 -0.000000380 -0.000001807 7 7 -0.000000161 0.000000599 0.000004493 8 7 0.000000008 -0.000000633 0.000005642 9 7 -0.000000342 0.000002062 -0.000000468 10 6 -0.000000118 0.000000270 -0.000000030 11 6 -0.000000091 -0.000000288 -0.000001794 12 6 0.000000167 -0.000001321 0.000001621 13 6 -0.000000089 0.000000612 0.000000456 14 6 -0.000000234 0.000001177 -0.000002981 15 6 0.000000042 -0.000001299 -0.000001853 16 6 0.000000011 -0.000000540 -0.000000296 17 6 -0.000000259 0.000002250 0.000000712 18 6 0.000000341 -0.000001574 -0.000001707 19 6 0.000000270 -0.000000117 0.000000263 20 6 -0.000000470 0.000002898 0.000000607 21 6 0.000000314 -0.000001747 0.000004042 22 6 0.000000409 -0.000003162 -0.000002277 23 6 -0.000000535 0.000001553 0.000000267 24 6 0.000000032 -0.000000773 -0.000001582 25 6 0.000000147 0.000000649 0.000005325 26 6 0.000000114 -0.000001937 -0.000002032 27 6 -0.000000167 0.000000831 -0.000000597 28 6 0.000000297 -0.000001121 -0.000001675 29 6 -0.000000537 0.000001761 -0.000000772 30 6 -0.000000255 0.000000566 -0.000000797 31 6 0.000000030 0.000001324 -0.000001053 32 1 0.000000169 -0.000001387 -0.000002161 33 1 0.000000297 -0.000001545 0.000001562 34 1 0.000000560 -0.000002539 0.000001091 35 1 -0.000000418 0.000002161 -0.000002751 36 1 -0.000000336 0.000001732 -0.000003039 37 1 -0.000000205 0.000000681 -0.000004407 38 1 -0.000000312 0.000001673 0.000001881 39 1 -0.000000581 0.000003379 0.000000761 40 1 0.000000140 -0.000001112 -0.000000207 41 1 -0.000000699 0.000004199 0.000000921 42 1 0.000000640 -0.000002931 0.000003750 43 1 0.000000650 -0.000004337 -0.000002317 44 1 -0.000000145 0.000001658 0.000006573 45 1 0.000000503 -0.000003104 -0.000002682 46 1 -0.000000299 0.000001688 -0.000000454 47 1 0.000000286 -0.000001850 -0.000002176 48 1 -0.000000487 0.000002981 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006573 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000115 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 5.09D-11 DEPred=-1.12D-11 R=-4.56D+00 Trust test=-4.56D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.53431233D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61512 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 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2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 -0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 -0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00001 -0.00001 3.14100 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 0.00000 0.00001 0.00001 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12250 -0.00000 0.00000 -0.00001 -0.00001 3.12249 D5 -2.84315 -0.00000 0.00000 0.00000 0.00000 -2.84315 D6 -0.75740 0.00000 0.00000 0.00000 0.00000 -0.75740 D7 1.35579 -0.00000 0.00000 0.00000 0.00000 1.35580 D8 3.03744 -0.00000 0.00000 -0.00002 -0.00002 3.03742 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02795 -0.00000 0.00000 -0.00003 -0.00003 -1.02798 D11 1.05840 -0.00000 0.00000 -0.00003 -0.00003 1.05837 D12 3.12153 -0.00000 0.00000 -0.00003 -0.00003 3.12150 D13 1.97337 -0.00000 0.00000 -0.00006 -0.00006 1.97331 D14 -2.22347 -0.00000 0.00000 -0.00007 -0.00007 -2.22353 D15 -0.16033 -0.00000 0.00000 -0.00006 -0.00006 -0.16040 D16 -0.01600 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02902 0.00000 0.00000 0.00003 0.00003 -3.02900 D19 0.11910 0.00000 0.00000 0.00003 0.00003 0.11913 D20 -0.00637 -0.00000 0.00000 -0.00001 -0.00001 -0.00637 D21 -3.13798 -0.00000 0.00000 -0.00001 -0.00001 -3.13800 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12642 0.00000 0.00000 0.00002 0.00002 -3.12640 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92114 0.00000 0.00000 0.00001 0.00001 -0.92113 D31 1.25054 0.00000 0.00000 0.00001 0.00001 1.25055 D32 -2.98699 0.00000 0.00000 0.00001 0.00001 -2.98698 D33 -2.99194 0.00000 0.00000 0.00001 0.00001 -2.99193 D34 -0.82027 -0.00000 0.00000 0.00001 0.00001 -0.82026 D35 1.22539 0.00000 0.00000 0.00001 0.00001 1.22540 D36 1.17489 0.00000 0.00000 0.00001 0.00001 1.17490 D37 -2.93662 0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89096 0.00000 0.00000 0.00001 0.00001 -0.89096 D39 1.23017 -0.00000 0.00000 -0.00000 -0.00000 1.23017 D40 -0.85397 0.00000 0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 -0.00000 0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 -0.00000 0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 0.00000 0.00000 0.00000 0.00000 -2.97216 D47 1.20383 0.00000 0.00000 0.00000 0.00000 1.20383 D48 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06364 0.00000 0.00000 0.00000 0.00000 0.06364 D50 1.14881 0.00000 0.00000 0.00000 0.00000 1.14882 D51 -1.99922 0.00000 0.00000 -0.00000 -0.00000 -1.99922 D52 -0.96988 0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.92999 0.00000 0.00000 0.00003 0.00003 1.93001 D64 -1.22227 0.00000 0.00000 0.00004 0.00004 -1.22223 D65 -2.17098 0.00000 0.00000 0.00003 0.00003 -2.17095 D66 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0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00001 0.00001 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00410 -0.00000 0.00000 -0.00001 -0.00001 0.00409 D89 -2.92634 0.00000 0.00000 0.00003 0.00003 -2.92631 D90 0.21688 0.00000 0.00000 0.00004 0.00004 0.21691 D91 0.22991 0.00000 0.00000 0.00005 0.00005 0.22996 D92 -2.91005 0.00000 0.00000 0.00005 0.00005 -2.91000 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00001 0.00001 -3.13064 D102 0.02403 0.00000 0.00000 0.00001 0.00001 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00001 -0.00001 3.13282 D106 -0.00621 -0.00000 0.00000 -0.00001 -0.00001 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-9.898519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701371 2.596190 2 9 0 -3.549684 -0.999783 1.766544 3 9 0 -6.991872 -0.956815 -1.398947 4 8 0 -0.814827 0.236448 -1.265658 5 7 0 -2.119145 2.019120 0.700667 6 7 0 1.555763 -1.052715 0.249864 7 7 0 -1.848871 2.725758 -0.421598 8 7 0 -3.658732 3.572130 0.623461 9 7 0 8.633113 0.990415 -1.670453 10 6 0 -1.514142 -0.222388 -0.134591 11 6 0 -0.878724 -1.580880 0.288819 12 6 0 -1.367154 0.817503 1.004012 13 6 0 -2.998760 -0.433026 -0.467686 14 6 0 -0.818962 -2.561886 -0.886557 15 6 0 0.489493 -1.408435 0.897815 16 6 0 -3.943043 -0.806065 0.487354 17 6 0 -3.470914 -0.247505 -1.767014 18 6 0 2.659015 -0.984297 1.074835 19 6 0 -5.286142 -0.988361 0.208185 20 6 0 -4.810076 -0.419792 -2.100262 21 6 0 -3.203760 2.529742 1.300484 22 6 0 2.417579 -1.300420 2.383230 23 6 0 -5.695404 -0.787317 -1.100628 24 6 0 3.954060 -0.573991 0.498437 25 6 0 -2.799213 3.644576 -0.422000 26 6 0 5.152252 -0.726587 1.207336 27 6 0 3.990480 -0.016998 -0.785781 28 6 0 6.357675 -0.323863 0.655578 29 6 0 5.190506 0.387227 -1.349109 30 6 0 6.379723 0.236167 -0.627237 31 6 0 7.625915 0.653013 -1.204302 32 1 0 -1.530220 -1.997656 1.061676 33 1 0 -0.312998 1.081577 1.107494 34 1 0 -1.735169 0.429374 1.952606 35 1 0 -0.160331 -2.178905 -1.666821 36 1 0 -1.815116 -2.714668 -1.308495 37 1 0 -0.436416 -3.527104 -0.546688 38 1 0 -1.012691 1.183257 -1.366117 39 1 0 -2.758107 0.033293 -2.532452 40 1 0 -5.983047 -1.274799 0.985329 41 1 0 -5.163982 -0.273341 -3.113396 42 1 0 -3.613126 2.120620 2.212701 43 1 0 3.102495 -1.307244 3.218093 44 1 0 -2.866828 4.390547 -1.200615 45 1 0 5.152773 -1.174238 2.194874 46 1 0 3.064190 0.097147 -1.336095 47 1 0 7.280686 -0.446801 1.210476 48 1 0 5.210156 0.820149 -2.342784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447621 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599903 4.266375 6.292656 0.000000 5 N 5.073741 3.506610 6.083423 2.957295 0.000000 6 N 2.560115 5.326229 8.705736 3.094906 4.810856 7 N 5.960647 4.643316 6.400548 2.824597 1.353463 8 N 7.159243 4.713907 5.975894 4.773190 2.188180 9 N 9.348038 12.813836 15.748193 9.486617 11.058548 10 C 3.851071 2.891728 5.669524 1.406728 2.467395 11 C 2.834488 3.107309 6.372486 2.392313 3.829916 12 C 3.663068 2.940650 6.368663 2.407091 1.449618 13 C 5.014800 2.369919 4.133588 2.419611 2.855134 14 C 3.920865 4.115332 6.398719 2.823899 5.019499 15 C 1.745048 4.151703 7.838998 3.014549 4.311843 16 C 5.234242 1.352251 3.588344 3.734383 3.369537 17 C 6.251305 3.613607 3.610504 2.745972 3.613075 18 C 2.534346 6.247132 9.962930 4.362993 5.656088 19 C 6.542571 2.333216 2.343797 4.864671 4.395151 20 C 7.400019 4.108183 2.353820 4.133912 4.586350 21 C 5.942876 3.576930 5.813158 4.189425 1.340487 22 C 1.715562 6.006573 10.146955 5.111242 5.867898 23 C 7.497684 3.587469 1.341101 4.989525 4.889825 24 C 3.981616 7.622045 11.115757 5.148896 6.606734 25 C 7.097834 5.188738 6.301239 4.032975 2.089254 26 C 4.705643 8.724165 12.422780 6.530634 7.789020 27 C 4.968934 8.020867 11.039533 4.835855 6.609298 28 C 6.079629 9.992342 13.521543 7.446468 8.794776 29 C 6.287197 9.382005 12.256397 6.007806 7.765027 30 C 6.759445 10.288386 13.446869 7.222820 8.784817 31 C 8.190483 11.681254 14.707452 8.451238 10.023041 32 H 2.775283 2.360260 6.080104 3.304465 4.075739 33 H 3.334542 3.904170 7.419208 2.568643 2.075250 34 H 3.346045 2.317234 6.386498 3.352831 2.059632 35 H 4.387957 4.966492 6.945157 2.534408 5.202438 36 H 4.787582 3.924974 5.467818 3.116328 5.151496 37 H 3.827533 4.629345 7.092724 3.850252 5.928581 38 H 5.212932 4.584273 6.350716 0.972466 2.488875 39 H 6.458442 4.491682 4.493319 2.328599 3.847705 40 H 6.948985 2.570444 2.608374 5.836206 5.085339 41 H 8.352836 5.191097 2.597625 4.752806 5.391983 42 H 5.822948 3.152776 5.824992 4.845571 2.128034 43 H 2.452447 6.815645 11.105678 6.150806 6.683386 44 H 8.043888 6.190799 6.756450 4.633733 3.130107 45 H 4.439308 8.714738 12.667092 7.041134 8.081521 46 H 4.898181 7.387351 10.111339 3.882157 5.891463 47 H 6.780269 10.858726 14.518096 8.493257 9.731264 48 H 7.108243 9.845483 12.366807 6.148278 8.026131 6 7 8 9 10 6 N 0.000000 7 N 5.130229 0.000000 8 N 6.979951 2.254793 0.000000 9 N 7.612548 10.697806 12.767801 0.000000 10 C 3.203368 2.980936 4.424056 10.334242 0.000000 11 C 2.491426 4.471353 5.864635 10.046161 1.558375 12 C 3.551041 2.430196 3.603349 10.353164 1.548998 13 C 4.652157 3.361887 4.203266 11.780208 1.536037 14 C 3.034530 5.407039 6.926081 10.127935 2.553817 15 C 1.297424 4.929538 6.487609 8.869557 2.546983 16 C 5.509456 4.205416 4.389528 12.885774 2.574307 17 C 5.475731 3.644373 4.509907 12.167549 2.548409 18 C 1.379284 6.027010 7.802480 6.864833 4.411175 19 C 6.842334 5.099621 4.859938 14.184163 3.864219 20 C 6.815247 4.634775 4.967867 13.523785 3.842657 21 C 6.049037 2.199934 1.323606 12.300713 3.533902 22 C 2.314160 6.502289 7.984991 7.766153 4.791661 23 C 7.380630 5.253437 5.111291 14.449618 4.328432 24 C 2.458210 6.738606 8.669519 5.389341 5.515939 25 C 6.440633 1.321884 1.355363 11.802597 4.085024 26 C 3.736021 7.974198 9.821065 4.831786 6.818783 27 C 2.841323 6.461684 8.566110 4.832346 5.546810 28 C 4.873828 8.820878 10.747475 3.509325 7.912028 29 C 4.223921 7.475415 9.609560 3.509792 6.840979 30 C 5.069627 8.599425 10.651923 2.595179 7.922505 31 C 6.470770 9.730389 11.798526 1.159993 9.243985 32 H 3.327948 4.961076 5.978722 10.940129 2.140769 33 H 2.963612 2.720360 4.198938 9.367935 2.164682 34 H 3.990758 3.305019 3.917096 10.997390 2.197735 35 H 2.808374 5.334554 7.110457 9.347153 2.829928 36 H 4.068586 5.512346 6.830462 11.091625 2.771299 37 H 3.275038 6.411627 7.883635 10.194468 3.500353 38 H 3.769340 1.992641 4.082482 9.652531 1.934928 39 H 5.246920 3.540026 4.826415 11.463813 2.713403 40 H 7.577855 5.922441 5.387589 15.027192 4.725770 41 H 7.554728 5.218269 5.569338 13.929788 4.711391 42 H 6.374966 3.227741 2.152823 12.896768 3.924945 43 H 3.356717 7.350406 8.732388 7.730773 5.807817 44 H 7.161864 2.101102 2.150389 12.001262 4.923955 45 H 4.091004 8.430831 10.131138 5.633759 7.126022 46 H 2.472408 5.646598 7.817483 5.650011 4.744138 47 H 5.836494 9.801919 11.669073 3.492048 8.899920 48 H 4.856339 7.559905 9.748291 3.492515 7.153963 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528212 0.000000 14 C 1.532140 3.910886 3.075551 0.000000 15 C 1.507525 2.900554 3.870907 2.495293 0.000000 16 C 3.166987 3.088384 1.393891 3.838023 4.492071 17 C 3.567041 3.638493 1.394847 3.628279 4.912625 18 C 3.672783 4.411523 5.890135 4.293271 2.217670 19 C 4.447798 4.387819 2.448942 4.861083 5.831810 20 C 4.744614 4.798034 2.438513 4.689417 6.168574 21 C 4.829748 2.528395 3.456363 6.032834 5.414009 22 C 3.915461 4.551048 6.181976 4.770535 2.436318 23 C 5.075501 5.073333 2.792496 5.193708 6.529358 24 C 4.941009 5.523330 7.021037 5.352726 3.585948 25 C 5.612391 3.475147 4.082737 6.531261 6.171743 26 C 6.160046 6.702851 8.326516 6.588484 4.722504 27 C 5.225863 5.709990 7.008833 5.442182 4.126440 28 C 7.353916 7.816464 9.424252 7.674051 5.972482 29 C 6.587246 6.980345 8.277306 6.710062 5.511134 30 C 7.538294 7.938074 9.403681 7.727705 6.302802 31 C 8.919001 9.261695 10.705410 9.041709 7.719909 32 H 1.093370 2.820467 2.635076 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184144 2.624522 34 H 2.746417 1.088995 2.863251 4.224680 3.072335 35 H 2.167545 4.191447 3.541567 1.090542 2.755585 36 H 2.171110 4.245537 2.704416 1.092563 3.447501 37 H 2.163677 4.706012 4.018105 1.092474 2.726289 38 H 3.224471 2.424238 2.713672 3.780688 3.754838 39 H 3.754624 3.880246 2.130405 3.633759 4.938847 40 H 5.160709 5.067992 3.424296 5.641659 6.474510 41 H 5.625669 5.706040 3.422494 5.392165 7.024245 42 H 4.987923 2.864164 3.752736 6.272050 5.569078 43 H 4.950316 5.421666 7.181541 5.813786 3.495956 44 H 6.467527 4.458256 4.880722 7.254565 7.021146 45 H 6.338562 6.920594 8.607329 6.861662 4.845967 46 H 4.582870 5.062788 6.147730 4.727728 3.726419 47 H 8.289244 8.742210 10.415538 8.629916 6.866062 48 H 7.054412 7.379841 8.513092 7.064632 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630541 6.796690 0.000000 19 C 1.383865 2.783043 7.992285 0.000000 20 C 2.756213 1.390717 8.135554 2.424631 0.000000 21 C 3.512169 4.146566 6.838971 4.231605 4.779653 22 C 6.655543 7.280625 1.367524 8.010962 8.550802 23 C 2.364912 2.384077 8.635263 1.385968 1.384972 24 C 7.900520 7.769755 1.475712 9.254041 9.142598 25 C 4.684387 4.172354 7.311582 5.295853 4.835207 26 C 9.124094 9.134291 2.510020 10.489371 10.501539 27 C 8.073679 7.529167 2.484020 9.380151 8.907295 28 C 10.313371 10.123040 3.780481 11.671341 11.503153 29 C 9.392458 8.694695 3.763646 10.680710 10.061171 30 C 10.434944 9.928146 4.269689 11.759668 11.305383 31 C 11.782674 11.147519 5.704853 13.092381 12.514293 32 H 2.751627 3.851079 4.310077 3.981717 4.821303 33 H 4.138236 4.472324 3.619636 5.461278 5.724292 34 H 2.923693 4.160114 4.698702 4.202664 5.157701 35 H 4.564435 3.834097 4.110046 5.586320 4.990238 36 H 3.375784 3.006460 5.356519 4.162749 3.855274 37 H 4.557382 4.631754 4.321678 5.525838 5.585507 38 H 3.997464 2.872395 4.913041 5.045466 4.186749 39 H 3.350795 1.082977 6.587353 3.865984 2.145380 40 H 2.151582 3.865428 8.647407 1.082440 3.409952 41 H 3.839256 2.163306 8.902024 3.399864 1.083115 42 H 3.413378 4.633181 7.090487 4.059905 5.146653 43 H 7.572828 8.317694 2.212357 8.917985 9.575033 44 H 5.568865 4.711396 8.037510 6.063865 5.265448 45 H 9.262022 9.535374 2.740327 10.627908 10.875465 46 H 7.296717 6.558358 2.673251 8.561026 7.928130 47 H 11.252737 11.158050 4.654798 12.618361 12.535879 48 H 9.717783 8.765407 4.630817 10.952188 10.099570 21 22 23 24 25 21 C 0.000000 22 C 6.887810 0.000000 23 C 4.793382 8.844266 0.000000 24 C 7.842884 2.537896 9.783388 0.000000 25 C 2.091282 7.716036 5.337616 8.015623 0.000000 26 C 8.968572 3.031575 11.090629 1.400531 9.218872 27 C 7.911730 3.763485 9.721568 1.400280 7.722654 28 C 9.999000 4.411667 12.189167 2.421699 10.037843 29 C 9.059493 4.946476 10.951911 2.422017 8.677872 30 C 10.040903 5.207936 12.127668 2.794162 9.793479 31 C 11.272884 6.619143 13.399360 4.229348 10.874040 32 H 4.832712 4.221109 4.846571 5.693978 5.970462 33 H 3.238971 3.841544 6.110554 4.617319 3.884531 34 H 2.644536 4.519175 5.146459 5.957237 4.136238 35 H 6.343399 4.880601 5.735340 4.918567 6.513540 36 H 6.019879 5.791773 4.337572 6.413337 6.495715 37 H 6.910545 4.657020 5.955690 5.393463 7.551911 38 H 3.704667 5.656236 5.087381 5.588658 3.184510 39 H 4.595896 7.261573 3.369160 7.389740 4.182949 40 H 4.722107 8.516179 2.161387 9.973680 6.026411 41 H 5.584092 9.420608 2.144252 9.811953 5.309032 42 H 1.080325 6.935560 4.875462 8.213521 3.150642 43 H 7.626830 1.079885 9.814515 2.942677 8.520619 44 H 3.135540 8.553129 5.900942 8.605692 1.080410 45 H 9.184282 2.744574 11.344294 2.162199 9.659352 46 H 7.221929 4.025503 8.807282 2.146579 6.913705 47 H 10.899152 5.074823 13.184692 3.404353 11.000396 48 H 9.326848 5.884769 11.093157 3.404988 8.707284 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803842 6.149327 8.073747 7.527796 8.391042 33 H 5.757463 4.828175 6.832084 6.066760 6.965380 34 H 7.023407 6.362473 8.230661 7.672553 8.517300 35 H 6.212371 4.762280 7.163737 5.942847 7.048802 36 H 7.669817 6.423052 8.738881 7.661732 8.736528 37 H 6.492512 5.654681 7.606962 6.901313 7.786427 38 H 6.948143 5.177753 7.789799 6.254088 7.489373 39 H 8.782779 6.971141 9.663777 8.044005 9.336537 40 H 11.150996 10.207357 12.381698 11.535173 12.558721 41 H 11.193697 9.449216 12.122554 10.524471 11.819378 42 H 9.270879 8.448380 10.383497 9.653759 10.558098 43 H 2.929473 4.299332 4.257901 5.300033 5.282888 44 H 9.812693 8.162182 10.524380 8.998292 10.153144 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408216 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279759 3.311405 0.000000 34 H 9.881598 2.593498 1.778245 0.000000 35 H 8.298151 3.058454 4.283792 4.731119 0.000000 36 H 10.024230 2.492586 4.743927 4.530582 1.775881 37 H 9.105329 2.474359 4.898111 4.856640 1.774419 38 H 8.656377 4.034876 2.572676 3.479114 3.481533 39 H 10.486941 4.306997 4.508510 4.617254 3.520167 40 H 13.918146 4.511765 6.141408 4.678065 6.461836 41 H 12.964730 5.797302 6.571435 6.157511 5.546194 42 H 11.838320 4.756422 3.632071 2.540607 6.742284 43 H 6.622803 5.156437 4.671904 5.293419 5.938704 44 H 11.138529 6.907505 4.774798 5.187904 7.120405 45 H 4.583631 6.828217 6.012133 7.076299 6.644631 46 H 4.597357 5.589822 4.283180 5.827502 3.960723 47 H 2.675804 8.947590 7.746650 9.088679 8.163808 48 H 2.675812 8.059965 6.517514 8.175611 6.188164 36 37 38 39 40 36 H 0.000000 37 H 1.772347 0.000000 38 H 3.980079 4.815710 0.000000 39 H 3.152554 4.691475 2.393581 0.000000 40 H 4.970564 6.179407 6.022937 4.948346 0.000000 41 H 4.520249 6.286879 4.733696 2.493944 4.298062 42 H 6.245932 7.042904 4.522040 5.253995 4.318777 43 H 6.830354 5.623632 6.644722 8.319402 9.355926 44 H 7.183441 8.308052 3.708358 4.557551 6.825344 45 H 7.949716 6.655161 7.500092 9.294501 11.201767 46 H 5.631580 5.100255 4.219182 5.944282 9.440537 47 H 9.706804 8.492912 8.836065 10.724615 13.291459 48 H 7.932157 7.349037 6.309481 8.009265 11.863934 41 42 43 44 45 41 H 0.000000 42 H 6.041813 0.000000 43 H 10.463811 7.606617 0.000000 44 H 5.539630 4.166564 9.360695 0.000000 45 H 11.637215 9.364688 2.295280 10.334901 0.000000 46 H 8.426083 7.827831 4.765963 7.323156 4.294920 47 H 13.175573 11.237048 4.714676 11.497189 2.454835 48 H 10.460033 10.014688 6.315963 8.904491 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627185 0.0596617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9317482877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8896312953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000005 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3137 2857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 814 242. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000278 -0.000003287 -0.000002432 2 9 0.000000376 -0.000002262 -0.000000425 3 9 -0.000000492 0.000001950 0.000000378 4 8 -0.000000196 0.000001541 0.000000368 5 7 -0.000000335 -0.000000848 0.000003242 6 7 -0.000000068 -0.000000256 -0.000001303 7 7 0.000000263 0.000000742 0.000003329 8 7 0.000000735 -0.000001021 0.000005682 9 7 -0.000000471 0.000001785 -0.000000654 10 6 0.000000165 0.000000043 0.000000434 11 6 0.000000260 -0.000000600 -0.000001707 12 6 0.000000417 -0.000001383 0.000001337 13 6 -0.000000106 0.000000721 -0.000000109 14 6 -0.000000356 0.000001132 -0.000003227 15 6 0.000000315 -0.000001266 -0.000001785 16 6 0.000000284 -0.000000608 0.000000520 17 6 -0.000000704 0.000002564 0.000000271 18 6 0.000000167 -0.000001483 -0.000001865 19 6 -0.000000446 -0.000000173 -0.000000331 20 6 -0.000000466 0.000002813 0.000000752 21 6 0.000000207 -0.000001377 0.000004486 22 6 0.000000731 -0.000003320 -0.000002093 23 6 0.000000170 0.000001643 0.000000567 24 6 0.000000194 -0.000000881 -0.000001472 25 6 -0.000000154 0.000000382 0.000006030 26 6 0.000000369 -0.000001578 -0.000002077 27 6 -0.000000234 0.000000975 -0.000001065 28 6 -0.000000083 -0.000001153 -0.000001671 29 6 -0.000000168 0.000001471 -0.000000318 30 6 -0.000000059 0.000000680 -0.000001372 31 6 -0.000000229 0.000001467 -0.000000512 32 1 0.000000226 -0.000001399 -0.000002158 33 1 0.000000313 -0.000001354 0.000001703 34 1 0.000000283 -0.000002611 0.000001110 35 1 -0.000000467 0.000002174 -0.000002647 36 1 -0.000000446 0.000001773 -0.000003045 37 1 -0.000000245 0.000000721 -0.000004444 38 1 -0.000000182 0.000002018 0.000002000 39 1 -0.000000525 0.000003320 0.000000853 40 1 0.000000293 -0.000001217 -0.000000120 41 1 -0.000000738 0.000004216 0.000000990 42 1 0.000000458 -0.000002746 0.000003774 43 1 0.000000789 -0.000004421 -0.000002359 44 1 -0.000000132 0.000001540 0.000006565 45 1 0.000000477 -0.000003095 -0.000002582 46 1 -0.000000250 0.000001621 -0.000000442 47 1 0.000000310 -0.000001854 -0.000002119 48 1 -0.000000529 0.000002899 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006565 RMS 0.000001815 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 0.000000114 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -1.46D-11 DEPred=-9.90D-11 R= 1.47D-01 Trust test= 1.47D-01 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.88540032D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57396 0.42604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61512 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 -0.00000 0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 0.00000 0.00000 -0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 0.00000 -0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89798 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -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 0.000024 0.000004 NO Predicted change in Energy=-4.150055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701345 2.596189 2 9 0 -3.549686 -0.999796 1.766536 3 9 0 -6.991866 -0.956847 -1.398963 4 8 0 -0.814831 0.236470 -1.265653 5 7 0 -2.119169 2.019123 0.700676 6 7 0 1.555768 -1.052699 0.249863 7 7 0 -1.848909 2.725760 -0.421592 8 7 0 -3.658750 3.572140 0.623496 9 7 0 8.633136 0.990356 -1.670467 10 6 0 -1.514146 -0.222376 -0.134590 11 6 0 -0.878720 -1.580865 0.288815 12 6 0 -1.367169 0.817510 1.004017 13 6 0 -2.998761 -0.433024 -0.467690 14 6 0 -0.818953 -2.561866 -0.886565 15 6 0 0.489496 -1.408416 0.897813 16 6 0 -3.943044 -0.806075 0.487347 17 6 0 -3.470914 -0.247501 -1.767018 18 6 0 2.659020 -0.984282 1.074835 19 6 0 -5.286140 -0.988383 0.208173 20 6 0 -4.810074 -0.419799 -2.100270 21 6 0 -3.203772 2.529751 1.300512 22 6 0 2.417581 -1.300400 2.383231 23 6 0 -5.695401 -0.787337 -1.100640 24 6 0 3.954068 -0.573988 0.498437 25 6 0 -2.799248 3.644582 -0.421979 26 6 0 5.152256 -0.726573 1.207344 27 6 0 3.990495 -0.017019 -0.785792 28 6 0 6.357683 -0.323864 0.655584 29 6 0 5.190526 0.387191 -1.349122 30 6 0 6.379739 0.236141 -0.627242 31 6 0 7.625935 0.652970 -1.204310 32 1 0 -1.530213 -1.997649 1.061671 33 1 0 -0.313016 1.081593 1.107505 34 1 0 -1.735185 0.429374 1.952608 35 1 0 -0.160323 -2.178879 -1.666827 36 1 0 -1.815106 -2.714651 -1.308503 37 1 0 -0.436402 -3.527085 -0.546700 38 1 0 -1.012703 1.183278 -1.366108 39 1 0 -2.758107 0.033306 -2.532454 40 1 0 -5.983044 -1.274831 0.985315 41 1 0 -5.163979 -0.273347 -3.113404 42 1 0 -3.613125 2.120631 2.212735 43 1 0 3.102496 -1.307227 3.218094 44 1 0 -2.866873 4.390553 -1.200593 45 1 0 5.152771 -1.174205 2.194890 46 1 0 3.064209 0.097118 -1.336113 47 1 0 7.280691 -0.446795 1.210489 48 1 0 5.210181 0.820094 -2.342806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599899 4.266376 6.292658 0.000000 5 N 5.073735 3.506610 6.083425 2.957297 0.000000 6 N 2.560114 5.326233 8.705737 3.094913 4.810872 7 N 5.960644 4.643309 6.400535 2.824593 1.353463 8 N 7.159234 4.713920 5.975929 4.773202 2.188179 9 N 9.348039 12.813854 15.748206 9.486637 11.058605 10 C 3.851067 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107308 6.372484 2.392313 3.829917 12 C 3.663062 2.940650 6.368664 2.407092 1.449619 13 C 5.014797 2.369919 4.133588 2.419611 2.855133 14 C 3.920869 4.115327 6.398711 2.823900 5.019498 15 C 1.745048 4.151704 7.838997 3.014549 4.311847 16 C 5.234239 1.352251 3.588344 3.734384 3.369536 17 C 6.251303 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247137 9.962933 4.362999 5.656106 19 C 6.542568 2.333216 2.343797 4.864672 4.395152 20 C 7.400016 4.108183 2.353820 4.133914 4.586351 21 C 5.942866 3.576946 5.813191 4.189437 1.340487 22 C 1.715562 6.006576 10.146956 5.111244 5.867907 23 C 7.497681 3.587469 1.341101 4.989526 4.889825 24 C 3.981617 7.622054 11.115762 5.148907 6.606764 25 C 7.097828 5.188739 6.301246 4.032981 2.089253 26 C 4.705642 8.724171 12.422784 6.530643 7.789043 27 C 4.968936 8.020883 11.039543 4.835875 6.609347 28 C 6.079628 9.992351 13.521549 7.446481 8.794808 29 C 6.287198 9.382024 12.256410 6.007827 7.765083 30 C 6.759446 10.288401 13.446880 7.222839 8.784864 31 C 8.190483 11.681270 14.707464 8.451258 10.023094 32 H 2.775282 2.360258 6.080102 3.304466 4.075738 33 H 3.334534 3.904170 7.419209 2.568645 2.075251 34 H 3.346040 2.317232 6.386496 3.352831 2.059631 35 H 4.387961 4.966488 6.945149 2.534409 5.202439 36 H 4.787584 3.924967 5.467807 3.116328 5.151493 37 H 3.827541 4.629340 7.092713 3.850252 5.928581 38 H 5.212927 4.584273 6.350717 0.972466 2.488876 39 H 6.458440 4.491683 4.493320 2.328600 3.847706 40 H 6.948982 2.570444 2.608374 5.836207 5.085340 41 H 8.352834 5.191097 2.597624 4.752808 5.391984 42 H 5.822936 3.152806 5.825043 4.845586 2.128035 43 H 2.452447 6.815648 11.105680 6.150808 6.683396 44 H 8.043883 6.190796 6.756449 4.633737 3.130106 45 H 4.439306 8.714739 12.667093 7.041139 8.081531 46 H 4.898184 7.387372 10.111352 3.882181 5.891521 47 H 6.780267 10.858733 14.518102 8.493268 9.731292 48 H 7.108246 9.845505 12.366823 6.148304 8.026197 6 7 8 9 10 6 N 0.000000 7 N 5.130247 0.000000 8 N 6.979967 2.254793 0.000000 9 N 7.612547 10.697878 12.767863 0.000000 10 C 3.203375 2.980930 4.424068 10.334262 0.000000 11 C 2.491426 4.471350 5.864644 10.046161 1.558375 12 C 3.551055 2.430196 3.603349 10.353204 1.548997 13 C 4.652162 3.361875 4.203286 11.780225 1.536037 14 C 3.034527 5.407033 6.926093 10.127920 2.553816 15 C 1.297424 4.929542 6.487614 8.869557 2.546984 16 C 5.509460 4.205405 4.389548 12.885791 2.574307 17 C 5.475736 3.644359 4.509933 12.167565 2.548410 18 C 1.379284 6.027034 7.802494 6.864834 4.411182 19 C 6.842337 5.099610 4.859966 14.184179 3.864219 20 C 6.815250 4.634760 4.967900 13.523800 3.842657 21 C 6.049052 2.199935 1.323606 12.300765 3.533915 22 C 2.314160 6.502303 7.984993 7.766154 4.791663 23 C 7.380632 5.253423 5.111324 14.449632 4.328432 24 C 2.458210 6.738645 8.669545 5.389341 5.515951 25 C 6.440651 1.321884 1.355363 11.802671 4.085027 26 C 3.736022 7.974231 9.821082 4.831787 6.818792 27 C 2.841323 6.461743 8.566161 4.832345 5.546829 28 C 4.873828 8.820923 10.747503 3.509326 7.912040 29 C 4.223920 7.475484 9.609620 3.509791 6.841000 30 C 5.069627 8.599485 10.651971 2.595179 7.922522 31 C 6.470770 9.730457 11.798582 1.159993 9.244004 32 H 3.327948 4.961071 5.978730 10.940128 2.140769 33 H 2.963630 2.720367 4.198932 9.367981 2.164683 34 H 3.990771 3.305019 3.917094 10.997429 2.197734 35 H 2.808372 5.334550 7.110471 9.347138 2.829928 36 H 4.068584 5.512334 6.830475 11.091611 2.771296 37 H 3.275032 6.411622 7.883646 10.194442 3.500352 38 H 3.769350 1.992638 4.082493 9.652567 1.934927 39 H 5.246924 3.540012 4.826440 11.463829 2.713404 40 H 7.577857 5.922431 5.387615 15.027207 4.725769 41 H 7.554731 5.218255 5.569372 13.929802 4.711392 42 H 6.374978 3.227742 2.152822 12.896809 3.924963 43 H 3.356717 7.350423 8.732388 7.730776 5.807820 44 H 7.161883 2.101101 2.150388 12.001347 4.923956 45 H 4.091006 8.430851 10.131139 5.633759 7.126026 46 H 2.472407 5.646666 7.817546 5.650010 4.744161 47 H 5.836495 9.801959 11.669095 3.492050 8.899930 48 H 4.856338 7.559986 9.748366 3.492513 7.153987 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900557 3.870908 2.495294 0.000000 16 C 3.166986 3.088383 1.393891 3.838018 4.492071 17 C 3.567041 3.638493 1.394848 3.628276 4.912626 18 C 3.672783 4.411538 5.890141 4.293269 2.217670 19 C 4.447797 4.387819 2.448942 4.861076 5.831810 20 C 4.744613 4.798034 2.438513 4.689411 6.168574 21 C 4.829758 2.528396 3.456385 6.032846 5.414014 22 C 3.915461 4.551056 6.181978 4.770536 2.436318 23 C 5.075499 5.073333 2.792495 5.193701 6.529357 24 C 4.941009 5.523354 7.021047 5.352720 3.585949 25 C 5.612394 3.475148 4.082740 6.531265 6.171749 26 C 6.160047 6.702868 8.326524 6.588482 4.722505 27 C 5.225864 5.710028 7.008849 5.442169 4.126440 28 C 7.353917 7.816488 9.424262 7.674046 5.972483 29 C 6.587247 6.980386 8.277324 6.710047 5.511134 30 C 7.538295 7.938109 9.403696 7.727694 6.302803 31 C 8.919002 9.261733 10.705427 9.041696 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184147 2.624527 34 H 2.746416 1.088995 2.863250 4.224678 3.072340 35 H 2.167545 4.191448 3.541564 1.090542 2.755586 36 H 2.171109 4.245534 2.704410 1.092563 3.447502 37 H 2.163677 4.706013 4.018102 1.092474 2.726291 38 H 3.224471 2.424238 2.713672 3.780689 3.754840 39 H 3.754624 3.880246 2.130405 3.633757 4.938848 40 H 5.160707 5.067992 3.424296 5.641651 6.474509 41 H 5.625669 5.706040 3.422494 5.392160 7.024245 42 H 4.987938 2.864166 3.752769 6.272069 5.569084 43 H 4.950316 5.421674 7.181544 5.813786 3.495956 44 H 6.467529 4.458257 4.880721 7.254566 7.021151 45 H 6.338563 6.920602 8.607332 6.861666 4.845967 46 H 4.582871 5.062833 6.147749 4.727710 3.726420 47 H 8.289245 8.742230 10.415547 8.629913 6.866062 48 H 7.054413 7.379889 8.513113 7.064612 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630546 6.796695 0.000000 19 C 1.383865 2.783043 7.992289 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512192 4.146593 6.838982 4.231634 4.779683 22 C 6.655545 7.280627 1.367524 8.010964 8.550803 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900529 7.769764 1.475712 9.254048 9.142605 25 C 4.684388 4.172359 7.311602 5.295856 4.835213 26 C 9.124100 9.134298 2.510020 10.489376 10.501545 27 C 8.073694 7.529180 2.484021 9.380164 8.907307 28 C 10.313380 10.123051 3.780481 11.671349 11.503162 29 C 9.392475 8.694712 3.763646 10.680725 10.061185 30 C 10.434959 9.928160 4.269690 11.759681 11.305396 31 C 11.782690 11.147535 5.704853 13.092396 12.514308 32 H 2.751627 3.851080 4.310076 3.981716 4.821304 33 H 4.138235 4.472326 3.619655 5.461279 5.724294 34 H 2.923690 4.160112 4.698718 4.202662 5.157699 35 H 4.564431 3.834093 4.110045 5.586314 4.990232 36 H 3.375776 3.006454 5.356517 4.162738 3.855266 37 H 4.557377 4.631750 4.321673 5.525830 5.585500 38 H 3.997464 2.872396 4.913051 5.045467 4.186750 39 H 3.350796 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647410 1.082440 3.409952 41 H 3.839256 2.163306 8.902027 3.399864 1.083115 42 H 3.413418 4.633218 7.090494 4.059953 5.146697 43 H 7.572830 8.317697 2.212357 8.917987 9.575035 44 H 5.568863 4.711395 8.037532 6.063863 5.265448 45 H 9.262023 9.535379 2.740327 10.627909 10.875469 46 H 7.296736 6.558374 2.673252 8.561043 7.928144 47 H 11.252744 11.158059 4.654798 12.618367 12.535887 48 H 9.717804 8.765427 4.630817 10.952207 10.099588 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793414 8.844267 0.000000 24 C 7.842906 2.537896 9.783394 0.000000 25 C 2.091282 7.716045 5.337620 8.015658 0.000000 26 C 8.968586 3.031573 11.090634 1.400532 9.218900 27 C 7.911774 3.763487 9.721580 1.400280 7.722713 28 C 9.999023 4.411666 12.189174 2.421699 10.037883 29 C 9.059544 4.946478 10.951925 2.422017 8.677942 30 C 10.040944 5.207937 12.127680 2.794162 9.793539 31 C 11.272931 6.619144 13.399374 4.229348 10.874108 32 H 4.832721 4.221108 4.846570 5.693977 5.970464 33 H 3.238963 3.841552 6.110555 4.617349 3.884532 34 H 2.644534 4.519184 5.146457 5.957260 4.136237 35 H 6.343412 4.880603 5.735333 4.918562 6.513546 36 H 6.019892 5.791773 4.337562 6.413332 6.495715 37 H 6.910556 4.657020 5.955681 5.393451 7.551914 38 H 3.704677 5.656240 5.087382 5.588678 3.184516 39 H 4.595920 7.261575 3.369160 7.389749 4.182955 40 H 4.722134 8.516180 2.161388 9.973686 6.026414 41 H 5.584122 9.420610 2.144251 9.811960 5.309039 42 H 1.080325 6.935556 4.875511 8.213538 3.150641 43 H 7.626829 1.079885 9.814517 2.942677 8.520629 44 H 3.135540 8.553140 5.900941 8.605731 1.080410 45 H 9.184281 2.744570 11.344295 2.162199 9.659365 46 H 7.221985 4.025507 8.807297 2.146580 6.913774 47 H 10.899169 5.074821 13.184698 3.404353 11.000432 48 H 9.326912 5.884772 11.093175 3.404988 8.707369 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803840 6.149328 8.073745 7.527795 8.391041 33 H 5.757485 4.828222 6.832113 6.066809 6.965422 34 H 7.023424 6.362509 8.230684 7.672592 8.517333 35 H 6.212371 4.762264 7.163734 5.942831 7.048792 36 H 7.669816 6.423041 8.738877 7.661719 8.736519 37 H 6.492506 5.654657 7.606951 6.901286 7.786407 38 H 6.948159 5.177787 7.789821 6.254126 7.489405 39 H 8.782787 6.971154 9.663787 8.044021 9.336552 40 H 11.151000 10.207370 12.381704 11.535188 12.558733 41 H 11.193703 9.449227 12.122563 10.524484 11.819391 42 H 9.270885 8.448418 10.383511 9.653803 10.558130 43 H 2.929470 4.299335 4.257899 5.300036 5.282889 44 H 9.812725 8.162245 10.524427 8.998369 10.153211 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279803 3.311404 0.000000 34 H 9.881635 2.593496 1.778245 0.000000 35 H 8.298139 3.058454 4.283797 4.731119 0.000000 36 H 10.024219 2.492585 4.743927 4.530577 1.775881 37 H 9.105306 2.474359 4.898115 4.856639 1.774419 38 H 8.656412 4.034875 2.572677 3.479114 3.481535 39 H 10.486957 4.306998 4.508512 4.617252 3.520164 40 H 13.918160 4.511762 6.141407 4.678063 6.461829 41 H 12.964745 5.797303 6.571437 6.157510 5.546189 42 H 11.838358 4.756438 3.632060 2.540606 6.742302 43 H 6.622804 5.156436 4.671912 5.293429 5.938705 44 H 11.138607 6.907505 4.774801 5.187903 7.120409 45 H 4.583631 6.828215 6.012142 7.076306 6.644637 46 H 4.597357 5.589823 4.283235 5.827544 3.960700 47 H 2.675805 8.947587 7.746674 9.088699 8.163808 48 H 2.675812 8.059965 6.517571 8.175657 6.188142 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815711 0.000000 39 H 3.152550 4.691472 2.393581 0.000000 40 H 4.970552 6.179397 6.022938 4.948347 0.000000 41 H 4.520242 6.286872 4.733697 2.493945 4.298062 42 H 6.245955 7.042922 4.522052 5.254027 4.318824 43 H 6.830354 5.623633 6.644726 8.319404 9.355928 44 H 7.183438 8.308054 3.708363 4.557552 6.825342 45 H 7.949720 6.655165 7.500101 9.294507 11.201767 46 H 5.631565 5.100225 4.219224 5.944297 9.440554 47 H 9.706802 8.492904 8.836084 10.724625 13.291464 48 H 7.932141 7.349004 6.309527 8.009283 11.863953 41 42 43 44 45 41 H 0.000000 42 H 6.041857 0.000000 43 H 10.463813 7.606610 0.000000 44 H 5.539630 4.166563 9.360708 0.000000 45 H 11.637219 9.364679 2.295272 10.334918 0.000000 46 H 8.426095 7.827881 4.765968 7.323229 4.294920 47 H 13.175582 11.237056 4.714673 11.497231 2.454835 48 H 10.460049 10.014744 6.315967 8.904585 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9300176152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8879006995 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2235 2109. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2976 209. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000534 -0.000003455 -0.000002354 2 9 0.000000344 -0.000002242 -0.000000472 3 9 -0.000000442 0.000002015 0.000000431 4 8 -0.000000285 0.000001702 0.000000564 5 7 0.000000203 -0.000000943 0.000003162 6 7 0.000000056 -0.000000372 -0.000001572 7 7 0.000000047 0.000000629 0.000004262 8 7 0.000000211 -0.000000724 0.000005485 9 7 -0.000000300 0.000002009 -0.000000599 10 6 -0.000000094 0.000000136 0.000000252 11 6 0.000000066 -0.000000424 -0.000001734 12 6 0.000000249 -0.000001186 0.000001466 13 6 -0.000000251 0.000000611 0.000000119 14 6 -0.000000301 0.000001136 -0.000003111 15 6 0.000000138 -0.000001254 -0.000001804 16 6 0.000000296 -0.000000556 0.000000009 17 6 -0.000000322 0.000002398 0.000000712 18 6 0.000000226 -0.000001517 -0.000001691 19 6 -0.000000001 -0.000000126 0.000000041 20 6 -0.000000462 0.000002867 0.000000621 21 6 0.000000536 -0.000001780 0.000004228 22 6 0.000000584 -0.000003261 -0.000002187 23 6 -0.000000206 0.000001594 0.000000442 24 6 0.000000079 -0.000000851 -0.000001587 25 6 -0.000000006 0.000000582 0.000005630 26 6 0.000000324 -0.000001764 -0.000002074 27 6 -0.000000178 0.000000945 -0.000000880 28 6 0.000000146 -0.000001045 -0.000001918 29 6 -0.000000176 0.000001608 -0.000000406 30 6 0.000000034 0.000000668 -0.000001118 31 6 -0.000000555 0.000001208 -0.000000575 32 1 0.000000226 -0.000001389 -0.000002175 33 1 0.000000269 -0.000001459 0.000001642 34 1 0.000000436 -0.000002565 0.000001064 35 1 -0.000000433 0.000002173 -0.000002707 36 1 -0.000000383 0.000001751 -0.000003043 37 1 -0.000000217 0.000000692 -0.000004435 38 1 -0.000000213 0.000001801 0.000001908 39 1 -0.000000571 0.000003321 0.000000794 40 1 0.000000192 -0.000001150 -0.000000163 41 1 -0.000000742 0.000004212 0.000000932 42 1 0.000000473 -0.000002859 0.000003792 43 1 0.000000718 -0.000004369 -0.000002348 44 1 -0.000000150 0.000001615 0.000006574 45 1 0.000000479 -0.000003156 -0.000002602 46 1 -0.000000289 0.000001675 -0.000000436 47 1 0.000000248 -0.000001874 -0.000002161 48 1 -0.000000533 0.000002974 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006574 RMS 0.000001812 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 0.000000096 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -2.55D-11 DEPred=-4.15D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.36347683D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410520D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06083 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 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0.00000 1.87494 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87429 A21 1.93204 -0.00000 0.00000 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0.00001 0.00001 0.02404 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00933 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00001 -0.00001 3.13281 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000035 0.000004 NO Predicted change in Energy=-3.332543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701375 2.596193 2 9 0 -3.549684 -0.999789 1.766544 3 9 0 -6.991874 -0.956804 -1.398944 4 8 0 -0.814825 0.236438 -1.265658 5 7 0 -2.119139 2.019119 0.700661 6 7 0 1.555761 -1.052720 0.249866 7 7 0 -1.848855 2.725756 -0.421602 8 7 0 -3.658723 3.572132 0.623442 9 7 0 8.633103 0.990440 -1.670451 10 6 0 -1.514141 -0.222393 -0.134590 11 6 0 -0.878726 -1.580885 0.288825 12 6 0 -1.367153 0.817500 1.004011 13 6 0 -2.998759 -0.433029 -0.467685 14 6 0 -0.818968 -2.561895 -0.886548 15 6 0 0.489492 -1.408441 0.897818 16 6 0 -3.943043 -0.806068 0.487355 17 6 0 -3.470913 -0.247505 -1.767012 18 6 0 2.659015 -0.984302 1.074836 19 6 0 -5.286142 -0.988359 0.208187 20 6 0 -4.810077 -0.419787 -2.100260 21 6 0 -3.203758 2.529743 1.300469 22 6 0 2.417581 -1.300425 2.383231 23 6 0 -5.695405 -0.787310 -1.100626 24 6 0 3.954058 -0.573993 0.498437 25 6 0 -2.799196 3.644576 -0.422012 26 6 0 5.152253 -0.726600 1.207329 27 6 0 3.990474 -0.016982 -0.785774 28 6 0 6.357675 -0.323870 0.655571 29 6 0 5.190498 0.387249 -1.349101 30 6 0 6.379717 0.236178 -0.627237 31 6 0 7.625907 0.653032 -1.204300 32 1 0 -1.530221 -1.997657 1.061684 33 1 0 -0.312997 1.081572 1.107497 34 1 0 -1.735173 0.429374 1.952605 35 1 0 -0.160335 -2.178919 -1.666813 36 1 0 -1.815122 -2.714674 -1.308485 37 1 0 -0.436426 -3.527114 -0.546676 38 1 0 -1.012681 1.183249 -1.366115 39 1 0 -2.758105 0.033293 -2.532450 40 1 0 -5.983047 -1.274796 0.985331 41 1 0 -5.163983 -0.273332 -3.113393 42 1 0 -3.613132 2.120622 2.212683 43 1 0 3.102498 -1.307249 3.218092 44 1 0 -2.866803 4.390547 -1.200628 45 1 0 5.152777 -1.174265 2.194859 46 1 0 3.064182 0.097171 -1.336083 47 1 0 7.280688 -0.446817 1.210463 48 1 0 5.210144 0.820184 -2.342771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447622 0.000000 3 F 8.755363 4.676626 0.000000 4 O 4.599904 4.266375 6.292656 0.000000 5 N 5.073745 3.506618 6.083419 2.957295 0.000000 6 N 2.560115 5.326226 8.705736 3.094902 4.810853 7 N 5.960647 4.643327 6.400553 2.824598 1.353463 8 N 7.159250 4.713919 5.975884 4.773186 2.188180 9 N 9.348036 12.813830 15.748186 9.486607 11.058529 10 C 3.851073 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372489 2.392313 3.829917 12 C 3.663072 2.940652 6.368660 2.407093 1.449618 13 C 5.014802 2.369919 4.133588 2.419610 2.855134 14 C 3.920864 4.115323 6.398721 2.823900 5.019499 15 C 1.745048 4.151701 7.839000 3.014548 4.311843 16 C 5.234245 1.352251 3.588344 3.734383 3.369540 17 C 6.251308 3.613607 3.610504 2.745972 3.613071 18 C 2.534346 6.247131 9.962931 4.362990 5.656085 19 C 6.542574 2.333216 2.343797 4.864671 4.395152 20 C 7.400023 4.108183 2.353820 4.133912 4.586345 21 C 5.942884 3.576939 5.813145 4.189422 1.340487 22 C 1.715562 6.006574 10.146958 5.111241 5.867900 23 C 7.497688 3.587469 1.341101 4.989525 4.889822 24 C 3.981616 7.622043 11.115755 5.148891 6.606728 25 C 7.097836 5.188751 6.301241 4.032972 2.089254 26 C 4.705644 8.724165 12.422780 6.530630 7.789020 27 C 4.968933 8.020861 11.039529 4.835846 6.609279 28 C 6.079629 9.992341 13.521541 7.446463 8.794771 29 C 6.287196 9.381999 12.256392 6.007796 7.765006 30 C 6.759444 10.288382 13.446865 7.222813 8.784803 31 C 8.190481 11.681248 14.707446 8.451229 10.023023 32 H 2.775283 2.360254 6.080108 3.304466 4.075739 33 H 3.334542 3.904171 7.419206 2.568647 2.075250 34 H 3.346053 2.317234 6.386491 3.352831 2.059632 35 H 4.387955 4.966485 6.945159 2.534410 5.202439 36 H 4.787581 3.924964 5.467819 3.116327 5.151494 37 H 3.827532 4.629334 7.092725 3.850253 5.928581 38 H 5.212929 4.584277 6.350720 0.972466 2.488873 39 H 6.458445 4.491682 4.493320 2.328598 3.847699 40 H 6.948989 2.570444 2.608374 5.836206 5.085341 41 H 8.352841 5.191097 2.597625 4.752806 5.391976 42 H 5.822960 3.152782 5.824971 4.845567 2.128034 43 H 2.452448 6.815647 11.105682 6.150805 6.683389 44 H 8.043889 6.190813 6.756456 4.633731 3.130107 45 H 4.439309 8.714742 12.667093 7.041132 8.081528 46 H 4.898180 7.387343 10.111333 3.882145 5.891436 47 H 6.780269 10.858727 14.518095 8.493253 9.731263 48 H 7.108242 9.845474 12.366800 6.148267 8.026102 6 7 8 9 10 6 N 0.000000 7 N 5.130220 0.000000 8 N 6.979947 2.254793 0.000000 9 N 7.612548 10.697775 12.767774 0.000000 10 C 3.203366 2.980938 4.424055 10.334234 0.000000 11 C 2.491426 4.471355 5.864634 10.046161 1.558375 12 C 3.551040 2.430196 3.603349 10.353153 1.548998 13 C 4.652155 3.361893 4.203264 11.780200 1.536037 14 C 3.034533 5.407041 6.926079 10.127943 2.553816 15 C 1.297424 4.929535 6.487609 8.869556 2.546983 16 C 5.509454 4.205425 4.389532 12.885768 2.574306 17 C 5.475731 3.644376 4.509896 12.167540 2.548409 18 C 1.379284 6.027001 7.802478 6.864833 4.411173 19 C 6.842333 5.099630 4.859939 14.184157 3.864219 20 C 6.815247 4.634778 4.967855 13.523777 3.842657 21 C 6.049036 2.199934 1.323606 12.300695 3.533900 22 C 2.314160 6.502284 7.984995 7.766151 4.791661 23 C 7.380629 5.253442 5.111284 14.449610 4.328432 24 C 2.458210 6.738592 8.669511 5.389340 5.515936 25 C 6.440626 1.321884 1.355363 11.802563 4.085024 26 C 3.736020 7.974189 9.821065 4.831786 6.818782 27 C 2.841325 6.461656 8.566087 4.832345 5.546803 28 C 4.873827 8.820865 10.747469 3.509325 7.912025 29 C 4.223922 7.475384 9.609533 3.509791 6.840971 30 C 5.069627 8.599401 10.651905 2.595179 7.922499 31 C 6.470769 9.730361 11.798502 1.159993 9.243978 32 H 3.327949 4.961078 5.978723 10.940130 2.140769 33 H 2.963611 2.720358 4.198938 9.367924 2.164683 34 H 3.990761 3.305019 3.917097 10.997385 2.197734 35 H 2.808376 5.334556 7.110455 9.347161 2.829928 36 H 4.068588 5.512348 6.830457 11.091632 2.771297 37 H 3.275044 6.411629 7.883633 10.194485 3.500353 38 H 3.769330 1.992641 4.082479 9.652510 1.934928 39 H 5.246918 3.540025 4.826401 11.463804 2.713403 40 H 7.577854 5.922451 5.387593 15.027186 4.725769 41 H 7.554728 5.218270 5.569321 13.929780 4.711391 42 H 6.374968 3.227742 2.152823 12.896756 3.924942 43 H 3.356717 7.350401 8.732393 7.730770 5.807818 44 H 7.161854 2.101102 2.150389 12.001220 4.923956 45 H 4.091002 8.430830 10.131149 5.633759 7.126022 46 H 2.472411 5.646562 7.817451 5.650010 4.744128 47 H 5.836493 9.801909 11.669072 3.492048 8.899919 48 H 4.856341 7.559866 9.748253 3.492513 7.153953 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075549 0.000000 15 C 1.507525 2.900555 3.870907 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838018 4.492071 17 C 3.567044 3.638490 1.394847 3.628282 4.912627 18 C 3.672783 4.411523 5.890134 4.293273 2.217670 19 C 4.447798 4.387817 2.448942 4.861081 5.831810 20 C 4.744617 4.798030 2.438513 4.689421 6.168577 21 C 4.829748 2.528395 3.456358 6.032831 5.414011 22 C 3.915461 4.551051 6.181977 4.770536 2.436318 23 C 5.075503 5.073330 2.792495 5.193710 6.529360 24 C 4.941009 5.523327 7.021035 5.352730 3.585948 25 C 5.612391 3.475147 4.082741 6.531262 6.171742 26 C 6.160045 6.702853 8.326515 6.588484 4.722504 27 C 5.225864 5.709979 7.008826 5.442193 4.126440 28 C 7.353916 7.816463 9.424249 7.674053 5.972482 29 C 6.587247 6.980333 8.277299 6.710074 5.511134 30 C 7.538294 7.938067 9.403676 7.727712 6.302802 31 C 8.919001 9.261685 10.705403 9.041716 7.719908 32 H 1.093370 2.820465 2.635077 2.149385 2.110277 33 H 2.842349 1.091645 3.462446 4.184146 2.624522 34 H 2.746417 1.088995 2.863248 4.224679 3.072340 35 H 2.167545 4.191448 3.541566 1.090542 2.755585 36 H 2.171109 4.245535 2.704412 1.092563 3.447502 37 H 2.163677 4.706013 4.018103 1.092474 2.726292 38 H 3.224470 2.424236 2.713676 3.780690 3.754834 39 H 3.754628 3.880243 2.130405 3.633765 4.938849 40 H 5.160709 5.067991 3.424296 5.641655 6.474511 41 H 5.625674 5.706036 3.422494 5.392171 7.024248 42 H 4.987922 2.864164 3.752727 6.272045 5.569083 43 H 4.950316 5.421669 7.181543 5.813786 3.495956 44 H 6.467528 4.458256 4.880728 7.254566 7.021143 45 H 6.338559 6.920603 8.607329 6.861657 4.845965 46 H 4.582872 5.062770 6.147721 4.727745 3.726420 47 H 8.289243 8.742212 10.415536 8.629915 6.866062 48 H 7.054414 7.379824 8.513083 7.064647 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630541 6.796689 0.000000 19 C 1.383865 2.783043 7.992285 0.000000 20 C 2.756213 1.390717 8.135554 2.424631 0.000000 21 C 3.512169 4.146554 6.838971 4.231601 4.779638 22 C 6.655544 7.280626 1.367524 8.010965 8.550804 23 C 2.364912 2.384077 8.635264 1.385968 1.384972 24 C 7.900518 7.769752 1.475712 9.254039 9.142596 25 C 4.684395 4.172352 7.311575 5.295860 4.835204 26 C 9.124094 9.134289 2.510020 10.489371 10.501538 27 C 8.073673 7.529161 2.484020 9.380146 8.907290 28 C 10.313370 10.123037 3.780481 11.671340 11.503150 29 C 9.392451 8.694688 3.763645 10.680704 10.061165 30 C 10.434940 9.928140 4.269689 11.759664 11.305378 31 C 11.782668 11.147512 5.704852 13.092375 12.514287 32 H 2.751626 3.851083 4.310077 3.981719 4.821308 33 H 4.138235 4.472324 3.619635 5.461277 5.724291 34 H 2.923689 4.160109 4.698707 4.202659 5.157695 35 H 4.564432 3.834101 4.110047 5.586318 4.990242 36 H 3.375777 3.006463 5.356521 4.162744 3.855278 37 H 4.557376 4.631757 4.321684 5.525834 5.585511 38 H 3.997468 2.872399 4.913031 5.045471 4.186753 39 H 3.350795 1.082977 6.587352 3.865984 2.145380 40 H 2.151582 3.865428 8.647407 1.082440 3.409952 41 H 3.839256 2.163306 8.902024 3.399864 1.083115 42 H 3.413372 4.633165 7.090492 4.059893 5.146632 43 H 7.572830 8.317696 2.212356 8.917988 9.575035 44 H 5.568876 4.711397 8.037499 6.063876 5.265450 45 H 9.262024 9.535373 2.740326 10.627910 10.875465 46 H 7.296709 6.558351 2.673251 8.561019 7.928124 47 H 11.252736 11.158047 4.654798 12.618361 12.535876 48 H 9.717774 8.765399 4.630817 10.952180 10.099562 21 22 23 24 25 21 C 0.000000 22 C 6.887817 0.000000 23 C 4.793371 8.844269 0.000000 24 C 7.842880 2.537896 9.783386 0.000000 25 C 2.091282 7.716034 5.337618 8.015609 0.000000 26 C 8.968577 3.031576 11.090628 1.400531 9.218865 27 C 7.911712 3.763483 9.721563 1.400280 7.722625 28 C 9.999000 4.411667 12.189165 2.421699 10.037830 29 C 9.059472 4.946475 10.951905 2.422017 8.677838 30 C 10.040891 5.207935 12.127663 2.794162 9.793454 31 C 11.272868 6.619141 13.399354 4.229347 10.874009 32 H 4.832711 4.221109 4.846574 5.693978 5.970464 33 H 3.238972 3.841544 6.110552 4.617316 3.884530 34 H 2.644537 4.519183 5.146453 5.957240 4.136239 35 H 6.343397 4.880601 5.735341 4.918570 6.513541 36 H 6.019873 5.791774 4.337572 6.413340 6.495714 37 H 6.910542 4.657022 5.955691 5.393471 7.551911 38 H 3.704664 5.656230 5.087386 5.588645 3.184508 39 H 4.595883 7.261574 3.369160 7.389737 4.182942 40 H 4.722105 8.516181 2.161388 9.973678 6.026421 41 H 5.584074 9.420610 2.144251 9.811951 5.309026 42 H 1.080325 6.935572 4.875443 8.213523 3.150642 43 H 7.626838 1.079885 9.814518 2.942676 8.520617 44 H 3.135540 8.553123 5.900949 8.605674 1.080410 45 H 9.184296 2.744576 11.344295 2.162199 9.659354 46 H 7.221903 4.025501 8.807276 2.146579 6.913668 47 H 10.899157 5.074824 13.184690 3.404353 11.000387 48 H 9.326818 5.884767 11.093150 3.404988 8.707240 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407843 1.399905 1.399341 0.000000 31 C 3.719986 3.720277 2.453950 2.454144 1.435186 32 H 6.803842 6.149329 8.073747 7.527797 8.391043 33 H 5.757466 4.828163 6.832083 6.066747 6.965373 34 H 7.023415 6.362467 8.230666 7.672546 8.517298 35 H 6.212369 4.762291 7.163737 5.942859 7.048809 36 H 7.669816 6.423061 8.738883 7.661742 8.736534 37 H 6.492514 5.654700 7.606969 6.901333 7.786441 38 H 6.948133 5.177732 7.789786 6.254066 7.489356 39 H 8.782776 6.971135 9.663772 8.043997 9.336531 40 H 11.150997 10.207352 12.381697 11.535167 12.558717 41 H 11.193695 9.449211 12.122551 10.524465 11.819373 42 H 9.270890 8.448368 10.383503 9.653745 10.558093 43 H 2.929474 4.299329 4.257901 5.300030 5.282886 44 H 9.812681 8.162148 10.524362 8.998252 10.153113 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393311 47 H 2.146747 3.872368 1.083962 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279749 3.311402 0.000000 34 H 9.881594 2.593496 1.778245 0.000000 35 H 8.298159 3.058454 4.283796 4.731120 0.000000 36 H 10.024237 2.492586 4.743926 4.530578 1.775881 37 H 9.105344 2.474358 4.898113 4.856639 1.774419 38 H 8.656357 4.034876 2.572675 3.479113 3.481536 39 H 10.486933 4.307001 4.508510 4.617249 3.520173 40 H 13.918141 4.511765 6.141406 4.678060 6.461833 41 H 12.964724 5.797308 6.571434 6.157505 5.546200 42 H 11.838311 4.756421 3.632073 2.540609 6.742281 43 H 6.622800 5.156438 4.671904 5.293428 5.938703 44 H 11.138491 6.907507 4.774797 5.187905 7.120406 45 H 4.583631 6.828215 6.012141 7.076313 6.644623 46 H 4.597356 5.589824 4.283160 5.827489 3.960743 47 H 2.675804 8.947589 7.746652 9.088687 8.163806 48 H 2.675811 8.059967 6.517497 8.175599 6.188181 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980081 4.815711 0.000000 39 H 3.152559 4.691481 2.393584 0.000000 40 H 4.970558 6.179401 6.022942 4.948347 0.000000 41 H 4.520255 6.286885 4.733700 2.493945 4.298062 42 H 6.245923 7.042901 4.522036 5.253979 4.318767 43 H 6.830354 5.623634 6.644715 8.319403 9.355930 44 H 7.183442 8.308053 3.708357 4.557546 6.825357 45 H 7.949711 6.655156 7.500086 9.294499 11.201770 46 H 5.631594 5.100281 4.219156 5.944275 9.440530 47 H 9.706804 8.492915 8.836054 10.724611 13.291460 48 H 7.932171 7.349062 6.309456 8.009256 11.863926 41 42 43 44 45 41 H 0.000000 42 H 6.041791 0.000000 43 H 10.463814 7.606632 0.000000 44 H 5.539628 4.166564 9.360690 0.000000 45 H 11.637214 9.364709 2.295285 10.334899 0.000000 46 H 8.426078 7.827810 4.765960 7.323114 4.294920 47 H 13.175570 11.237060 4.714677 11.497174 2.454836 48 H 10.460026 10.014665 6.315959 8.904440 4.956936 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627186 0.0596617 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9320547004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8899376994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3610 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000324 -0.000003365 -0.000002449 2 9 0.000000384 -0.000002260 -0.000000339 3 9 -0.000000425 0.000001952 0.000000404 4 8 -0.000000151 0.000001567 0.000000547 5 7 -0.000000345 -0.000000806 0.000003181 6 7 -0.000000045 -0.000000255 -0.000001317 7 7 0.000000247 0.000000638 0.000003338 8 7 0.000000660 -0.000001099 0.000005790 9 7 -0.000000586 0.000001750 -0.000000548 10 6 0.000000106 0.000000047 0.000000371 11 6 0.000000166 -0.000000472 -0.000001780 12 6 0.000000473 -0.000001474 0.000001311 13 6 -0.000000053 0.000000795 -0.000000066 14 6 -0.000000313 0.000001125 -0.000003202 15 6 0.000000316 -0.000001246 -0.000001765 16 6 0.000000181 -0.000000603 0.000000455 17 6 -0.000000664 0.000002575 0.000000292 18 6 0.000000206 -0.000001486 -0.000001887 19 6 -0.000000399 -0.000000180 -0.000000336 20 6 -0.000000525 0.000002801 0.000000780 21 6 0.000000186 -0.000001315 0.000004450 22 6 0.000000687 -0.000003327 -0.000002106 23 6 0.000000134 0.000001626 0.000000525 24 6 0.000000201 -0.000000871 -0.000001475 25 6 -0.000000062 0.000000390 0.000006007 26 6 0.000000299 -0.000001618 -0.000002087 27 6 -0.000000238 0.000000967 -0.000000995 28 6 -0.000000151 -0.000001213 -0.000001574 29 6 -0.000000319 0.000001473 -0.000000379 30 6 -0.000000131 0.000000678 -0.000001283 31 6 0.000000153 0.000001558 -0.000000787 32 1 0.000000200 -0.000001407 -0.000002126 33 1 0.000000330 -0.000001380 0.000001680 34 1 0.000000302 -0.000002590 0.000001119 35 1 -0.000000457 0.000002175 -0.000002666 36 1 -0.000000414 0.000001751 -0.000003045 37 1 -0.000000221 0.000000721 -0.000004464 38 1 -0.000000246 0.000001986 0.000001982 39 1 -0.000000557 0.000003331 0.000000827 40 1 0.000000288 -0.000001201 -0.000000142 41 1 -0.000000708 0.000004207 0.000000990 42 1 0.000000499 -0.000002720 0.000003739 43 1 0.000000775 -0.000004397 -0.000002345 44 1 -0.000000155 0.000001568 0.000006560 45 1 0.000000481 -0.000003078 -0.000002570 46 1 -0.000000261 0.000001621 -0.000000453 47 1 0.000000346 -0.000001850 -0.000002095 48 1 -0.000000519 0.000002914 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000582 RMS 0.000000114 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 4.00D-11 DEPred=-3.33D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.84800756D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410512D-03 Quartic linear search produced a step of -0.78428. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 -0.00000 0.00000 -0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06083 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 -0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 0.00000 -0.00000 2.61826 R44 2.04896 0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87429 -0.00000 -0.00000 0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 -0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 0.00000 -0.00000 1.89799 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 -0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 0.00000 -0.00000 2.00377 A46 2.07387 0.00000 -0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 -0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A54 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 -0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 -0.00000 0.00000 -0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 0.00000 2.10181 A71 2.07407 -0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 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-0.00000 0.00983 D10 -1.02798 0.00000 0.00001 0.00001 0.00002 -1.02796 D11 1.05836 0.00000 0.00002 0.00001 0.00002 1.05838 D12 3.12150 0.00000 0.00002 0.00001 0.00002 3.12152 D13 1.97330 0.00000 0.00003 0.00001 0.00004 1.97334 D14 -2.22354 0.00000 0.00003 0.00001 0.00004 -2.22350 D15 -0.16040 0.00000 0.00003 0.00001 0.00004 -0.16036 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02900 -0.00000 -0.00001 -0.00001 -0.00002 -3.02901 D19 0.11913 -0.00000 -0.00001 -0.00001 -0.00002 0.11911 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13800 0.00000 0.00000 0.00000 0.00001 -3.13799 D22 0.00217 -0.00000 -0.00000 0.00000 -0.00000 0.00217 D23 -3.12640 -0.00000 -0.00001 0.00000 -0.00001 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 0.00000 -0.00000 -0.00000 -0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 0.00000 -0.00000 3.13860 D30 -0.92113 -0.00000 -0.00000 -0.00000 -0.00000 -0.92113 D31 1.25055 0.00000 -0.00000 -0.00000 -0.00000 1.25054 D32 -2.98698 -0.00000 -0.00000 -0.00000 -0.00000 -2.98698 D33 -2.99194 0.00000 -0.00000 -0.00000 -0.00000 -2.99194 D34 -0.82026 0.00000 0.00000 -0.00000 -0.00000 -0.82026 D35 1.22539 0.00000 -0.00000 -0.00000 -0.00000 1.22539 D36 1.17490 -0.00000 -0.00000 -0.00000 -0.00000 1.17490 D37 -2.93661 0.00000 -0.00000 -0.00000 -0.00000 -2.93662 D38 -0.89096 0.00000 -0.00000 -0.00000 -0.00000 -0.89096 D39 1.23017 0.00000 0.00000 0.00000 0.00000 1.23017 D40 -0.85398 0.00000 0.00000 -0.00000 0.00000 -0.85398 D41 -2.96117 0.00000 0.00000 -0.00000 0.00000 -2.96117 D42 -2.99822 0.00000 0.00000 0.00000 0.00000 -2.99822 D43 1.20082 0.00000 0.00000 -0.00000 0.00000 1.20082 D44 -0.90638 0.00000 0.00000 -0.00000 0.00000 -0.90638 D45 -0.88802 0.00000 0.00000 0.00000 0.00000 -0.88802 D46 -2.97217 0.00000 0.00000 -0.00000 0.00000 -2.97216 D47 1.20382 -0.00000 0.00000 -0.00000 0.00000 1.20383 D48 -3.07151 -0.00000 0.00000 0.00000 0.00000 -3.07150 D49 0.06364 0.00000 0.00000 0.00000 0.00001 0.06365 D50 1.14881 -0.00000 0.00000 0.00000 0.00000 1.14882 D51 -1.99923 0.00000 0.00000 0.00000 0.00001 -1.99922 D52 -0.96988 -0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16526 -0.00000 0.00000 0.00000 0.00001 2.16527 D54 1.11856 0.00000 -0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 -0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 0.00000 -0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 -0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 -0.00000 -0.00000 -0.00000 3.10829 D59 1.02060 -0.00000 -0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 -0.00000 -0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 -0.00000 -0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 -0.00000 -0.00000 -0.00000 -0.00000 -1.03102 D63 1.93002 -0.00000 -0.00001 0.00000 -0.00001 1.93001 D64 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-3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00301 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00001 -0.00000 0.00001 3.13044 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92630 -0.00000 -0.00002 -0.00000 -0.00002 -2.92632 D90 0.21693 -0.00000 -0.00002 -0.00000 -0.00002 0.21690 D91 0.22997 -0.00000 -0.00002 -0.00000 -0.00003 0.22995 D92 -2.90999 -0.00000 -0.00003 -0.00000 -0.00003 -2.91001 D93 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 -0.00000 0.00000 3.13965 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 0.00000 -0.00000 -3.13065 D102 0.02404 -0.00000 -0.00000 0.00000 -0.00000 0.02403 D103 0.00933 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13281 0.00000 0.00000 -0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 -0.00000 0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D114 -3.13858 -0.00000 -0.00000 0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 -0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 0.00000 -0.00000 -3.14123 D123 -3.14040 0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.561258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701355 2.596190 2 9 0 -3.549689 -0.999789 1.766538 3 9 0 -6.991867 -0.956838 -1.398963 4 8 0 -0.814829 0.236463 -1.265653 5 7 0 -2.119166 2.019122 0.700672 6 7 0 1.555766 -1.052703 0.249865 7 7 0 -1.848905 2.725756 -0.421598 8 7 0 -3.658741 3.572145 0.623490 9 7 0 8.633127 0.990380 -1.670462 10 6 0 -1.514145 -0.222379 -0.134590 11 6 0 -0.878721 -1.580869 0.288819 12 6 0 -1.367168 0.817508 1.004016 13 6 0 -2.998761 -0.433025 -0.467690 14 6 0 -0.818956 -2.561873 -0.886560 15 6 0 0.489495 -1.408421 0.897815 16 6 0 -3.943045 -0.806071 0.487348 17 6 0 -3.470912 -0.247506 -1.767019 18 6 0 2.659020 -0.984289 1.074835 19 6 0 -5.286141 -0.988375 0.208174 20 6 0 -4.810072 -0.419801 -2.100271 21 6 0 -3.203765 2.529756 1.300508 22 6 0 2.417583 -1.300411 2.383230 23 6 0 -5.695401 -0.787332 -1.100640 24 6 0 3.954066 -0.573991 0.498436 25 6 0 -2.799240 3.644581 -0.421985 26 6 0 5.152257 -0.726581 1.207340 27 6 0 3.990491 -0.017011 -0.785788 28 6 0 6.357682 -0.323867 0.655580 29 6 0 5.190519 0.387205 -1.349117 30 6 0 6.379734 0.236150 -0.627241 31 6 0 7.625928 0.652986 -1.204308 32 1 0 -1.530214 -1.997650 1.061675 33 1 0 -0.313014 1.081590 1.107507 34 1 0 -1.735187 0.429374 1.952607 35 1 0 -0.160327 -2.178888 -1.666823 36 1 0 -1.815109 -2.714657 -1.308497 37 1 0 -0.436406 -3.527091 -0.546693 38 1 0 -1.012701 1.183271 -1.366112 39 1 0 -2.758103 0.033296 -2.532455 40 1 0 -5.983047 -1.274818 0.985316 41 1 0 -5.163976 -0.273351 -3.113406 42 1 0 -3.613119 2.120639 2.212733 43 1 0 3.102499 -1.307239 3.218092 44 1 0 -2.866863 4.390550 -1.200602 45 1 0 5.152774 -1.174221 2.194882 46 1 0 3.064203 0.097130 -1.336106 47 1 0 7.280691 -0.446801 1.210482 48 1 0 5.210172 0.820116 -2.342797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447624 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073742 3.506607 6.083421 2.957297 0.000000 6 N 2.560114 5.326234 8.705737 3.094909 4.810869 7 N 5.960650 4.643306 6.400530 2.824592 1.353463 8 N 7.159241 4.713919 5.975929 4.773204 2.188179 9 N 9.348038 12.813850 15.748200 9.486629 11.058589 10 C 3.851070 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372486 2.392313 3.829917 12 C 3.663069 2.940648 6.368662 2.407092 1.449619 13 C 5.014800 2.369919 4.133588 2.419611 2.855133 14 C 3.920867 4.115329 6.398712 2.823900 5.019498 15 C 1.745048 4.151707 7.838999 3.014548 4.311848 16 C 5.234244 1.352251 3.588344 3.734384 3.369533 17 C 6.251305 3.613607 3.610504 2.745974 3.613076 18 C 2.534346 6.247139 9.962933 4.362997 5.656106 19 C 6.542573 2.333216 2.343797 4.864672 4.395148 20 C 7.400019 4.108183 2.353820 4.133914 4.586350 21 C 5.942873 3.576945 5.813191 4.189438 1.340487 22 C 1.715562 6.006581 10.146959 5.111244 5.867912 23 C 7.497685 3.587469 1.341101 4.989526 4.889823 24 C 3.981616 7.622055 11.115761 5.148903 6.606760 25 C 7.097835 5.188737 6.301243 4.032981 2.089253 26 C 4.705643 8.724173 12.422784 6.530640 7.789042 27 C 4.968935 8.020881 11.039540 4.835867 6.609335 28 C 6.079629 9.992352 13.521548 7.446477 8.794804 29 C 6.287198 9.382020 12.256405 6.007819 7.765068 30 C 6.759446 10.288399 13.446876 7.222832 8.784853 31 C 8.190483 11.681267 14.707459 8.451250 10.023080 32 H 2.775282 2.360261 6.080105 3.304466 4.075738 33 H 3.334539 3.904167 7.419208 2.568646 2.075251 34 H 3.346049 2.317228 6.386493 3.352831 2.059631 35 H 4.387959 4.966489 6.945149 2.534409 5.202439 36 H 4.787582 3.924968 5.467809 3.116329 5.151492 37 H 3.827536 4.629343 7.092717 3.850252 5.928581 38 H 5.212932 4.584272 6.350713 0.972466 2.488876 39 H 6.458441 4.491682 4.493320 2.328600 3.847708 40 H 6.948988 2.570443 2.608374 5.836207 5.085335 41 H 8.352836 5.191097 2.597624 4.752808 5.391984 42 H 5.822944 3.152806 5.825045 4.845588 2.128034 43 H 2.452447 6.815654 11.105683 6.150808 6.683402 44 H 8.043890 6.190794 6.756445 4.633737 3.130106 45 H 4.439307 8.714744 12.667094 7.041137 8.081535 46 H 4.898183 7.387367 10.111347 3.882172 5.891505 47 H 6.780268 10.858735 14.518101 8.493264 9.731290 48 H 7.108245 9.845499 12.366816 6.148294 8.026177 6 7 8 9 10 6 N 0.000000 7 N 5.130244 0.000000 8 N 6.979964 2.254793 0.000000 9 N 7.612547 10.697859 12.767840 0.000000 10 C 3.203373 2.980929 4.424070 10.334255 0.000000 11 C 2.491426 4.471350 5.864646 10.046161 1.558375 12 C 3.551053 2.430197 3.603350 10.353194 1.548997 13 C 4.652161 3.361873 4.203289 11.780219 1.536037 14 C 3.034528 5.407032 6.926096 10.127926 2.553816 15 C 1.297424 4.929542 6.487615 8.869556 2.546984 16 C 5.509460 4.205401 4.389549 12.885786 2.574307 17 C 5.475733 3.644358 4.509939 12.167557 2.548410 18 C 1.379284 6.027033 7.802493 6.864833 4.411181 19 C 6.842337 5.099605 4.859965 14.184173 3.864219 20 C 6.815248 4.634758 4.967905 13.523792 3.842657 21 C 6.049049 2.199934 1.323606 12.300746 3.533917 22 C 2.314160 6.502307 7.984998 7.766153 4.791665 23 C 7.380631 5.253419 5.111326 14.449625 4.328432 24 C 2.458210 6.738640 8.669539 5.389340 5.515948 25 C 6.440648 1.321884 1.355363 11.802648 4.085028 26 C 3.736021 7.974229 9.821079 4.831786 6.818791 27 C 2.841323 6.461730 8.566146 4.832345 5.546823 28 C 4.873828 8.820917 10.747495 3.509326 7.912037 29 C 4.223921 7.475467 9.609601 3.509791 6.840994 30 C 5.069627 8.599473 10.651956 2.595179 7.922517 31 C 6.470769 9.730440 11.798563 1.159993 9.243998 32 H 3.327948 4.961071 5.978733 10.940128 2.140769 33 H 2.963629 2.720369 4.198931 9.367971 2.164683 34 H 3.990771 3.305019 3.917094 10.997422 2.197733 35 H 2.808373 5.334549 7.110472 9.347144 2.829927 36 H 4.068585 5.512334 6.830478 11.091617 2.771297 37 H 3.275034 6.411621 7.883649 10.194451 3.500352 38 H 3.769348 1.992637 4.082494 9.652556 1.934927 39 H 5.246920 3.540014 4.826447 11.463820 2.713404 40 H 7.577858 5.922425 5.387612 15.027202 4.725770 41 H 7.554728 5.218253 5.569378 13.929794 4.711392 42 H 6.374977 3.227742 2.152822 12.896792 3.924965 43 H 3.356717 7.350428 8.732394 7.730774 5.807822 44 H 7.161879 2.101101 2.150388 12.001321 4.923957 45 H 4.091005 8.430854 10.131143 5.633759 7.126026 46 H 2.472407 5.646647 7.817526 5.650009 4.744154 47 H 5.836494 9.801955 11.669090 3.492050 8.899928 48 H 4.856339 7.559963 9.748340 3.492513 7.153979 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838019 4.492073 17 C 3.567040 3.638493 1.394848 3.628273 4.912625 18 C 3.672783 4.411538 5.890140 4.293269 2.217670 19 C 4.447798 4.387817 2.448942 4.861078 5.831811 20 C 4.744613 4.798034 2.438513 4.689411 6.168574 21 C 4.829760 2.528396 3.456389 6.032848 5.414016 22 C 3.915461 4.551060 6.181980 4.770534 2.436318 23 C 5.075501 5.073332 2.792495 5.193702 6.529358 24 C 4.941009 5.523352 7.021045 5.352722 3.585948 25 C 5.612394 3.475148 4.082741 6.531265 6.171749 26 C 6.160047 6.702868 8.326523 6.588482 4.722505 27 C 5.225864 5.710020 7.008844 5.442174 4.126440 28 C 7.353917 7.816486 9.424259 7.674047 5.972483 29 C 6.587247 6.980377 8.277318 6.710053 5.511134 30 C 7.538295 7.938102 9.403691 7.727698 6.302803 31 C 8.919001 9.261724 10.705421 9.041701 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184148 2.624527 34 H 2.746416 1.088995 2.863248 4.224678 3.072342 35 H 2.167545 4.191448 3.541562 1.090542 2.755586 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163677 4.706013 4.018102 1.092474 2.726290 38 H 3.224471 2.424239 2.713670 3.780688 3.754840 39 H 3.754623 3.880247 2.130405 3.633753 4.938846 40 H 5.160709 5.067990 3.424296 5.641654 6.474512 41 H 5.625669 5.706040 3.422494 5.392158 7.024245 42 H 4.987940 2.864165 3.752773 6.272071 5.569086 43 H 4.950316 5.421679 7.181546 5.813784 3.495956 44 H 6.467529 4.458257 4.880721 7.254566 7.021151 45 H 6.338562 6.920606 8.607333 6.861663 4.845967 46 H 4.582871 5.062822 6.147742 4.727717 3.726420 47 H 8.289245 8.742229 10.415545 8.629913 6.866062 48 H 7.054413 7.379876 8.513105 7.064620 6.144325 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630547 6.796693 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135556 2.424631 0.000000 21 C 3.512193 4.146598 6.838982 4.231634 4.779687 22 C 6.655548 7.280628 1.367524 8.010968 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900528 7.769760 1.475712 9.254048 9.142602 25 C 4.684387 4.172362 7.311601 5.295853 4.835214 26 C 9.124100 9.134295 2.510020 10.489377 10.501543 27 C 8.073690 7.529175 2.484021 9.380160 8.907301 28 C 10.313379 10.123047 3.780481 11.671348 11.503158 29 C 9.392470 8.694705 3.763646 10.680721 10.061179 30 C 10.434955 9.928154 4.269690 11.759678 11.305390 31 C 11.782685 11.147528 5.704852 13.092391 12.514301 32 H 2.751629 3.851080 4.310076 3.981719 4.821305 33 H 4.138234 4.472327 3.619655 5.461277 5.724294 34 H 2.923687 4.160111 4.698721 4.202658 5.157697 35 H 4.564431 3.834090 4.110045 5.586315 4.990230 36 H 3.375777 3.006453 5.356517 4.162740 3.855266 37 H 4.557379 4.631748 4.321673 5.525833 5.585500 38 H 3.997462 2.872394 4.913051 5.045464 4.186748 39 H 3.350795 1.082977 6.587354 3.865984 2.145380 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839256 2.163306 8.902025 3.399864 1.083115 42 H 3.413420 4.633223 7.090494 4.059954 5.146702 43 H 7.572834 8.317698 2.212357 8.917991 9.575036 44 H 5.568861 4.711398 8.037530 6.063859 5.265448 45 H 9.262026 9.535377 2.740327 10.627912 10.875468 46 H 7.296730 6.558367 2.673252 8.561038 7.928138 47 H 11.252744 11.158055 4.654798 12.618368 12.535883 48 H 9.717797 8.765418 4.630817 10.952200 10.099580 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793416 8.844270 0.000000 24 C 7.842902 2.537896 9.783393 0.000000 25 C 2.091282 7.716050 5.337619 8.015652 0.000000 26 C 8.968584 3.031574 11.090633 1.400532 9.218897 27 C 7.911761 3.763486 9.721575 1.400280 7.722698 28 C 9.999018 4.411666 12.189172 2.421699 10.037876 29 C 9.059528 4.946478 10.951919 2.422017 8.677922 30 C 10.040931 5.207936 12.127675 2.794162 9.793523 31 C 11.272915 6.619143 13.399368 4.229347 10.874088 32 H 4.832723 4.221108 4.846572 5.693977 5.970465 33 H 3.238962 3.841556 6.110554 4.617347 3.884532 34 H 2.644534 4.519191 5.146454 5.957261 4.136237 35 H 6.343413 4.880601 5.735333 4.918564 6.513545 36 H 6.019895 5.791772 4.337563 6.413333 6.495716 37 H 6.910558 4.657017 5.955683 5.393453 7.551914 38 H 3.704678 5.656243 5.087379 5.588675 3.184516 39 H 4.595925 7.261574 3.369160 7.389744 4.182960 40 H 4.722132 8.516184 2.161388 9.973686 6.026409 41 H 5.584127 9.420610 2.144251 9.811956 5.309041 42 H 1.080325 6.935562 4.875514 8.213534 3.150641 43 H 7.626836 1.079885 9.814520 2.942677 8.520635 44 H 3.135540 8.553143 5.900939 8.605724 1.080410 45 H 9.184285 2.744571 11.344296 2.162199 9.659367 46 H 7.221968 4.025506 8.807291 2.146580 6.913754 47 H 10.899166 5.074821 13.184696 3.404353 11.000426 48 H 9.326890 5.884771 11.093168 3.404988 8.707342 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454144 1.435186 32 H 6.803841 6.149328 8.073746 7.527796 8.391042 33 H 5.757485 4.828213 6.832110 6.066799 6.965414 34 H 7.023427 6.362503 8.230685 7.672585 8.517329 35 H 6.212370 4.762270 7.163735 5.942838 7.048796 36 H 7.669815 6.423045 8.738878 7.661725 8.736523 37 H 6.492506 5.654665 7.606953 6.901296 7.786414 38 H 6.948157 5.177778 7.789817 6.254115 7.489397 39 H 8.782782 6.971147 9.663781 8.044013 9.336544 40 H 11.151002 10.207367 12.381705 11.535184 12.558731 41 H 11.193700 9.449221 12.122558 10.524477 11.819384 42 H 9.270884 8.448406 10.383506 9.653788 10.558119 43 H 2.929470 4.299334 4.257899 5.300035 5.282888 44 H 9.812721 8.162229 10.524418 8.998347 10.153194 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393311 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279794 3.311403 0.000000 34 H 9.881629 2.593495 1.778245 0.000000 35 H 8.298144 3.058454 4.283799 4.731119 0.000000 36 H 10.024224 2.492585 4.743928 4.530576 1.775881 37 H 9.105314 2.474359 4.898115 4.856639 1.774419 38 H 8.656402 4.034876 2.572681 3.479115 3.481534 39 H 10.486949 4.306997 4.508514 4.617252 3.520159 40 H 13.918156 4.511766 6.141405 4.678059 6.461830 41 H 12.964737 5.797304 6.571438 6.157508 5.546186 42 H 11.838342 4.756441 3.632057 2.540605 6.742304 43 H 6.622803 5.156436 4.671917 5.293438 5.938703 44 H 11.138585 6.907505 4.774802 5.187903 7.120408 45 H 4.583630 6.828215 6.012147 7.076314 6.644634 46 H 4.597356 5.589823 4.283223 5.827535 3.960709 47 H 2.675805 8.947588 7.746673 9.088701 8.163807 48 H 2.675812 8.059965 6.517557 8.175646 6.188152 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980078 4.815710 0.000000 39 H 3.152547 4.691469 2.393580 0.000000 40 H 4.970555 6.179402 6.022935 4.948347 0.000000 41 H 4.520241 6.286871 4.733695 2.493945 4.298062 42 H 6.245958 7.042924 4.522053 5.254033 4.318823 43 H 6.830352 5.623628 6.644730 8.319404 9.355933 44 H 7.183439 8.308054 3.708362 4.557557 6.825337 45 H 7.949717 6.655161 7.500102 9.294503 11.201771 46 H 5.631571 5.100236 4.219212 5.944289 9.440549 47 H 9.706802 8.492905 8.836081 10.724619 13.291465 48 H 7.932148 7.349016 6.309513 8.009274 11.863947 41 42 43 44 45 41 H 0.000000 42 H 6.041863 0.000000 43 H 10.463814 7.606617 0.000000 44 H 5.539632 4.166564 9.360713 0.000000 45 H 11.637217 9.364684 2.295274 10.334920 0.000000 46 H 8.426089 7.827865 4.765967 7.323207 4.294920 47 H 13.175577 11.237053 4.714673 11.497224 2.454835 48 H 10.460041 10.014723 6.315965 8.904556 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833764 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9301416517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8880247397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000003 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3210 501. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000461 -0.000003447 -0.000002357 2 9 0.000000372 -0.000002269 -0.000000347 3 9 -0.000000387 0.000001979 0.000000425 4 8 -0.000000301 0.000001630 0.000000583 5 7 0.000000140 -0.000000793 0.000003415 6 7 -0.000000058 -0.000000408 -0.000001464 7 7 0.000000074 0.000000605 0.000003946 8 7 0.000000456 -0.000000894 0.000005650 9 7 -0.000000477 0.000001808 -0.000000556 10 6 -0.000000009 0.000000123 0.000000259 11 6 0.000000069 -0.000000374 -0.000001753 12 6 0.000000246 -0.000001389 0.000001365 13 6 -0.000000167 0.000000637 0.000000154 14 6 -0.000000292 0.000001117 -0.000003129 15 6 0.000000295 -0.000001244 -0.000001886 16 6 0.000000202 -0.000000564 0.000000009 17 6 -0.000000453 0.000002499 0.000000571 18 6 0.000000217 -0.000001527 -0.000001816 19 6 -0.000000111 -0.000000169 -0.000000109 20 6 -0.000000494 0.000002850 0.000000680 21 6 0.000000310 -0.000001683 0.000004183 22 6 0.000000579 -0.000003210 -0.000002099 23 6 -0.000000129 0.000001576 0.000000510 24 6 0.000000134 -0.000000799 -0.000001536 25 6 -0.000000077 0.000000616 0.000005668 26 6 0.000000318 -0.000001740 -0.000002087 27 6 -0.000000213 0.000000993 -0.000000880 28 6 0.000000013 -0.000001090 -0.000001713 29 6 -0.000000289 0.000001511 -0.000000457 30 6 -0.000000146 0.000000596 -0.000001124 31 6 -0.000000036 0.000001508 -0.000000772 32 1 0.000000204 -0.000001369 -0.000002150 33 1 0.000000293 -0.000001456 0.000001579 34 1 0.000000458 -0.000002525 0.000001103 35 1 -0.000000442 0.000002169 -0.000002685 36 1 -0.000000384 0.000001745 -0.000003049 37 1 -0.000000217 0.000000696 -0.000004453 38 1 -0.000000212 0.000001854 0.000001953 39 1 -0.000000569 0.000003366 0.000000796 40 1 0.000000234 -0.000001189 -0.000000177 41 1 -0.000000724 0.000004216 0.000000944 42 1 0.000000536 -0.000002791 0.000003774 43 1 0.000000740 -0.000004371 -0.000002332 44 1 -0.000000153 0.000001612 0.000006563 45 1 0.000000478 -0.000003077 -0.000002578 46 1 -0.000000283 0.000001611 -0.000000457 47 1 0.000000302 -0.000001833 -0.000002126 48 1 -0.000000504 0.000002894 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000047 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -7.28D-12 DEPred=-4.56D-11 R= 1.60D-01 Trust test= 1.60D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.87119822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410526D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09752 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 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0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 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 0.000014 0.000004 NO Predicted change in Energy=-5.813650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701338 2.596190 2 9 0 -3.549687 -0.999801 1.766534 3 9 0 -6.991864 -0.956858 -1.398968 4 8 0 -0.814832 0.236476 -1.265652 5 7 0 -2.119178 2.019125 0.700677 6 7 0 1.555769 -1.052693 0.249864 7 7 0 -1.848923 2.725760 -0.421593 8 7 0 -3.658754 3.572147 0.623506 9 7 0 8.633142 0.990340 -1.670471 10 6 0 -1.514147 -0.222373 -0.134590 11 6 0 -0.878718 -1.580861 0.288815 12 6 0 -1.367175 0.817513 1.004018 13 6 0 -2.998762 -0.433024 -0.467692 14 6 0 -0.818951 -2.561861 -0.886566 15 6 0 0.489497 -1.408410 0.897813 16 6 0 -3.943044 -0.806079 0.487344 17 6 0 -3.470914 -0.247501 -1.767020 18 6 0 2.659021 -0.984278 1.074836 19 6 0 -5.286140 -0.988390 0.208169 20 6 0 -4.810074 -0.419803 -2.100273 21 6 0 -3.203774 2.529757 1.300520 22 6 0 2.417582 -1.300396 2.383231 23 6 0 -5.695400 -0.787344 -1.100644 24 6 0 3.954070 -0.573987 0.498436 25 6 0 -2.799259 3.644585 -0.421974 26 6 0 5.152258 -0.726573 1.207345 27 6 0 3.990500 -0.017021 -0.785793 28 6 0 6.357686 -0.323869 0.655584 29 6 0 5.190531 0.387185 -1.349123 30 6 0 6.379744 0.236134 -0.627243 31 6 0 7.625941 0.652958 -1.204312 32 1 0 -1.530210 -1.997646 1.061670 33 1 0 -0.313023 1.081599 1.107510 34 1 0 -1.735193 0.429375 1.952608 35 1 0 -0.160322 -2.178872 -1.666828 36 1 0 -1.815103 -2.714646 -1.308504 37 1 0 -0.436399 -3.527079 -0.546702 38 1 0 -1.012706 1.183284 -1.366106 39 1 0 -2.758107 0.033308 -2.532454 40 1 0 -5.983043 -1.274842 0.985310 41 1 0 -5.163978 -0.273351 -3.113407 42 1 0 -3.613124 2.120640 2.212747 43 1 0 3.102497 -1.307224 3.218094 44 1 0 -2.866887 4.390555 -1.200590 45 1 0 5.152772 -1.174203 2.194892 46 1 0 3.064214 0.097117 -1.336115 47 1 0 7.280694 -0.446801 1.210490 48 1 0 5.210188 0.820085 -2.342809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073736 3.506610 6.083425 2.957298 0.000000 6 N 2.560114 5.326234 8.705738 3.094915 4.810877 7 N 5.960645 4.643307 6.400530 2.824592 1.353463 8 N 7.159233 4.713927 5.975945 4.773208 2.188179 9 N 9.348039 12.813859 15.748210 9.486643 11.058623 10 C 3.851067 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107308 6.372484 2.392313 3.829917 12 C 3.663063 2.940649 6.368663 2.407092 1.449619 13 C 5.014797 2.369919 4.133587 2.419612 2.855133 14 C 3.920870 4.115324 6.398707 2.823900 5.019498 15 C 1.745048 4.151704 7.838997 3.014549 4.311849 16 C 5.234239 1.352251 3.588345 3.734384 3.369536 17 C 6.251303 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247139 9.962934 4.363001 5.656113 19 C 6.542568 2.333216 2.343797 4.864672 4.395151 20 C 7.400016 4.108183 2.353820 4.133914 4.586350 21 C 5.942865 3.576954 5.813205 4.189442 1.340487 22 C 1.715562 6.006578 10.146957 5.111245 5.867913 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622058 11.115765 5.148911 6.606775 25 C 7.097829 5.188741 6.301249 4.032983 2.089253 26 C 4.705642 8.724173 12.422786 6.530647 7.789054 27 C 4.968936 8.020888 11.039547 4.835881 6.609361 28 C 6.079628 9.992354 13.521552 7.446486 8.794821 29 C 6.287199 9.382029 12.256415 6.007834 7.765099 30 C 6.759446 10.288406 13.446884 7.222845 8.784880 31 C 8.190483 11.681276 14.707469 8.451264 10.023110 32 H 2.775281 2.360257 6.080103 3.304466 4.075738 33 H 3.334534 3.904169 7.419209 2.568646 2.075251 34 H 3.346042 2.317230 6.386493 3.352831 2.059631 35 H 4.387962 4.966486 6.945145 2.534409 5.202440 36 H 4.787585 3.924963 5.467802 3.116328 5.151491 37 H 3.827543 4.629337 7.092709 3.850253 5.928582 38 H 5.212926 4.584274 6.350718 0.972466 2.488876 39 H 6.458440 4.491683 4.493320 2.328601 3.847706 40 H 6.948982 2.570443 2.608375 5.836207 5.085340 41 H 8.352834 5.191097 2.597624 4.752809 5.391984 42 H 5.822935 3.152820 5.825063 4.845593 2.128035 43 H 2.452448 6.815651 11.105682 6.150810 6.683403 44 H 8.043884 6.190797 6.756450 4.633739 3.130106 45 H 4.439306 8.714741 12.667094 7.041142 8.081540 46 H 4.898185 7.387378 10.111356 3.882188 5.891536 47 H 6.780267 10.858736 14.518104 8.493273 9.731305 48 H 7.108246 9.845511 12.366829 6.148311 8.026214 6 7 8 9 10 6 N 0.000000 7 N 5.130253 0.000000 8 N 6.979972 2.254793 0.000000 9 N 7.612547 10.697900 12.767880 0.000000 10 C 3.203377 2.980928 4.424073 10.334267 0.000000 11 C 2.491427 4.471349 5.864649 10.046161 1.558375 12 C 3.551060 2.430197 3.603350 10.353217 1.548997 13 C 4.652164 3.361870 4.203296 11.780231 1.536037 14 C 3.034527 5.407031 6.926099 10.127916 2.553815 15 C 1.297424 4.929544 6.487617 8.869556 2.546985 16 C 5.509461 4.205401 4.389558 12.885796 2.574306 17 C 5.475738 3.644353 4.509945 12.167570 2.548410 18 C 1.379284 6.027043 7.802499 6.864833 4.411185 19 C 6.842338 5.099605 4.859978 14.184183 3.864220 20 C 6.815251 4.634754 4.967914 13.523804 3.842658 21 C 6.049056 2.199935 1.323606 12.300779 3.533921 22 C 2.314160 6.502310 7.984996 7.766154 4.791665 23 C 7.380633 5.253418 5.111339 14.449636 4.328432 24 C 2.458210 6.738659 8.669554 5.389340 5.515955 25 C 6.440657 1.321884 1.355362 11.802692 4.085029 26 C 3.736022 7.974245 9.821089 4.831787 6.818796 27 C 2.841323 6.461761 8.566174 4.832345 5.546835 28 C 4.873828 8.820940 10.747513 3.509327 7.912044 29 C 4.223921 7.475504 9.609636 3.509790 6.841006 30 C 5.069628 8.599505 10.651985 2.595179 7.922528 31 C 6.470769 9.730478 11.798598 1.159993 9.244010 32 H 3.327947 4.961070 5.978735 10.940127 2.140769 33 H 2.963637 2.720370 4.198929 9.367997 2.164683 34 H 3.990776 3.305019 3.917093 10.997443 2.197733 35 H 2.808372 5.334548 7.110477 9.347134 2.829927 36 H 4.068584 5.512330 6.830481 11.091608 2.771295 37 H 3.275032 6.411621 7.883652 10.194435 3.500352 38 H 3.769352 1.992636 4.082498 9.652577 1.934927 39 H 5.246925 3.540007 4.826451 11.463833 2.713404 40 H 7.577857 5.922427 5.387627 15.027211 4.725769 41 H 7.554732 5.218249 5.569387 13.929807 4.711392 42 H 6.374983 3.227743 2.152822 12.896821 3.924971 43 H 3.356717 7.350432 8.732392 7.730776 5.807823 44 H 7.161889 2.101101 2.150388 12.001371 4.923958 45 H 4.091006 8.430863 10.131144 5.633759 7.126029 46 H 2.472407 5.646683 7.817560 5.650009 4.744168 47 H 5.836495 9.801977 11.669105 3.492051 8.899935 48 H 4.856339 7.560008 9.748384 3.492512 7.153994 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870909 2.495295 0.000000 16 C 3.166985 3.088382 1.393891 3.838015 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672784 4.411544 5.890143 4.293269 2.217670 19 C 4.447796 4.387818 2.448942 4.861073 5.831810 20 C 4.744613 4.798033 2.438513 4.689409 6.168575 21 C 4.829763 2.528396 3.456396 6.032852 5.414017 22 C 3.915461 4.551061 6.181980 4.770536 2.436318 23 C 5.075499 5.073332 2.792495 5.193698 6.529357 24 C 4.941010 5.523363 7.021051 5.352719 3.585949 25 C 5.612396 3.475148 4.082743 6.531266 6.171751 26 C 6.160047 6.702877 8.326527 6.588481 4.722505 27 C 5.225865 5.710040 7.008854 5.442167 4.126441 28 C 7.353917 7.816498 9.424266 7.674044 5.972483 29 C 6.587248 6.980399 8.277330 6.710045 5.511135 30 C 7.538296 7.938121 9.403702 7.727692 6.302803 31 C 8.919002 9.261746 10.705432 9.041693 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462447 4.184149 2.624529 34 H 2.746416 1.088995 2.863248 4.224677 3.072343 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424237 2.713672 3.780689 3.754839 39 H 3.754624 3.880246 2.130405 3.633755 4.938848 40 H 5.160706 5.067991 3.424296 5.641648 6.474509 41 H 5.625669 5.706040 3.422494 5.392158 7.024246 42 H 4.987945 2.864167 3.752784 6.272078 5.569088 43 H 4.950316 5.421680 7.181546 5.813786 3.495957 44 H 6.467530 4.458257 4.880722 7.254567 7.021154 45 H 6.338562 6.920609 8.607334 6.861665 4.845967 46 H 4.582872 5.062846 6.147755 4.727708 3.726421 47 H 8.289245 8.742240 10.415551 8.629911 6.866062 48 H 7.054414 7.379903 8.513120 7.064610 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796697 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512204 4.146604 6.838987 4.231647 4.779696 22 C 6.655546 7.280629 1.367524 8.010966 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900532 7.769767 1.475712 9.254051 9.142608 25 C 4.684391 4.172362 7.311610 5.295859 4.835216 26 C 9.124102 9.134301 2.510020 10.489378 10.501548 27 C 8.073699 7.529185 2.484021 9.380168 8.907311 28 C 10.313383 10.123055 3.780481 11.671352 11.503165 29 C 9.392480 8.694717 3.763646 10.680730 10.061191 30 C 10.434963 9.928165 4.269690 11.759686 11.305401 31 C 11.782695 11.147541 5.704853 13.092401 12.514313 32 H 2.751626 3.851081 4.310075 3.981716 4.821304 33 H 4.138234 4.472327 3.619663 5.461278 5.724294 34 H 2.923687 4.160110 4.698725 4.202659 5.157697 35 H 4.564429 3.834091 4.110045 5.586311 4.990230 36 H 3.375771 3.006452 5.356517 4.162733 3.855263 37 H 4.557374 4.631748 4.321672 5.525827 5.585497 38 H 3.997464 2.872397 4.913054 5.045468 4.186752 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413435 4.633234 7.090498 4.059973 5.146715 43 H 7.572832 8.317699 2.212357 8.917989 9.575037 44 H 5.568863 4.711396 8.037540 6.063863 5.265449 45 H 9.262025 9.535381 2.740327 10.627910 10.875470 46 H 7.296741 6.558380 2.673252 8.561048 7.928149 47 H 11.252747 11.158063 4.654797 12.618370 12.535890 48 H 9.717810 8.765433 4.630817 10.952213 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793427 8.844269 0.000000 24 C 7.842914 2.537896 9.783397 0.000000 25 C 2.091282 7.716051 5.337623 8.015670 0.000000 26 C 8.968592 3.031573 11.090636 1.400532 9.218912 27 C 7.911786 3.763487 9.721584 1.400280 7.722729 28 C 9.999032 4.411665 12.189177 2.421699 10.037898 29 C 9.059558 4.946478 10.951930 2.422017 8.677961 30 C 10.040956 5.207937 12.127684 2.794163 9.793557 31 C 11.272945 6.619143 13.399378 4.229348 10.874129 32 H 4.832726 4.221107 4.846570 5.693976 5.970465 33 H 3.238960 3.841558 6.110554 4.617361 3.884532 34 H 2.644533 4.519191 5.146454 5.957270 4.136237 35 H 6.343418 4.880603 5.735330 4.918561 6.513548 36 H 6.019898 5.791773 4.337557 6.413331 6.495716 37 H 6.910561 4.657020 5.955678 5.393448 7.551916 38 H 3.704682 5.656242 5.087383 5.588684 3.184519 39 H 4.595930 7.261576 3.369160 7.389752 4.182959 40 H 4.722146 8.516181 2.161388 9.973688 6.026416 41 H 5.584135 9.420611 2.144251 9.811962 5.309043 42 H 1.080325 6.935558 4.875531 8.213544 3.150641 43 H 7.626832 1.079885 9.814518 2.942677 8.520636 44 H 3.135540 8.553146 5.900942 8.605744 1.080410 45 H 9.184285 2.744569 11.344296 2.162199 9.659374 46 H 7.221998 4.025508 8.807301 2.146580 6.913791 47 H 10.899178 5.074820 13.184700 3.404353 11.000446 48 H 9.326928 5.884772 11.093181 3.404988 8.707390 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803839 6.149328 8.073744 7.527796 8.391041 33 H 5.757495 4.828237 6.832125 6.066825 6.965436 34 H 7.023434 6.362521 8.230695 7.672605 8.517346 35 H 6.212371 4.762262 7.163733 5.942829 7.048791 36 H 7.669815 6.423040 8.738876 7.661718 8.736518 37 H 6.492503 5.654653 7.606947 6.901282 7.786402 38 H 6.948164 5.177795 7.789828 6.254136 7.489414 39 H 8.782790 6.971159 9.663791 8.044026 9.336556 40 H 11.151001 10.207373 12.381707 11.535193 12.558737 41 H 11.193706 9.449231 12.122566 10.524489 11.819396 42 H 9.270889 8.448428 10.383518 9.653814 10.558140 43 H 2.929469 4.299336 4.257899 5.300036 5.282889 44 H 9.812739 8.162263 10.524444 8.998390 10.153232 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279819 3.311403 0.000000 34 H 9.881648 2.593495 1.778245 0.000000 35 H 8.298136 3.058454 4.283799 4.731119 0.000000 36 H 10.024217 2.492585 4.743927 4.530574 1.775881 37 H 9.105300 2.474359 4.898117 4.856639 1.774419 38 H 8.656422 4.034875 2.572678 3.479113 3.481535 39 H 10.486962 4.306998 4.508513 4.617251 3.520162 40 H 13.918164 4.511762 6.141406 4.678060 6.461826 41 H 12.964749 5.797304 6.571438 6.157508 5.546186 42 H 11.838368 4.756446 3.632055 2.540605 6.742310 43 H 6.622804 5.156435 4.671918 5.293437 5.938705 44 H 11.138630 6.907505 4.774802 5.187903 7.120411 45 H 4.583630 6.828214 6.012151 7.076315 6.644637 46 H 4.597356 5.589824 4.283251 5.827555 3.960698 47 H 2.675805 8.947586 7.746686 9.088709 8.163807 48 H 2.675812 8.059966 6.517587 8.175670 6.188139 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152549 4.691471 2.393582 0.000000 40 H 4.970547 6.179393 6.022938 4.948347 0.000000 41 H 4.520239 6.286870 4.733699 2.493945 4.298062 42 H 6.245965 7.042930 4.522057 5.254041 4.318843 43 H 6.830353 5.623632 6.644729 8.319406 9.355929 44 H 7.183438 8.308055 3.708365 4.557554 6.825343 45 H 7.949719 6.655163 7.500105 9.294509 11.201767 46 H 5.631564 5.100221 4.219234 5.944302 9.440558 47 H 9.706800 8.492900 8.836091 10.724628 13.291466 48 H 7.932139 7.348998 6.309538 8.009289 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041875 0.000000 43 H 10.463815 7.606612 0.000000 44 H 5.539632 4.166563 9.360716 0.000000 45 H 11.637221 9.364681 2.295270 10.334929 0.000000 46 H 8.426100 7.827893 4.765969 7.323246 4.294920 47 H 13.175585 11.237061 4.714672 11.497248 2.454834 48 H 10.460055 10.014757 6.315967 8.904609 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292885296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871716495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3610. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3242 571. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000615 -0.000003530 -0.000002286 2 9 0.000000389 -0.000002247 -0.000000388 3 9 -0.000000290 0.000002033 0.000000496 4 8 -0.000000276 0.000001674 0.000000665 5 7 0.000000371 -0.000000914 0.000003203 6 7 0.000000156 -0.000000423 -0.000001698 7 7 -0.000000054 0.000000604 0.000004185 8 7 0.000000180 -0.000000713 0.000005666 9 7 -0.000000399 0.000001985 -0.000000489 10 6 -0.000000042 0.000000211 0.000000132 11 6 -0.000000018 -0.000000374 -0.000001782 12 6 0.000000253 -0.000001351 0.000001544 13 6 -0.000000054 0.000000700 0.000000209 14 6 -0.000000245 0.000001161 -0.000003037 15 6 0.000000077 -0.000001209 -0.000001810 16 6 0.000000040 -0.000000597 0.000000031 17 6 -0.000000388 0.000002343 0.000000574 18 6 0.000000253 -0.000001532 -0.000001754 19 6 0.000000074 -0.000000143 0.000000089 20 6 -0.000000482 0.000002866 0.000000690 21 6 0.000000278 -0.000001639 0.000004167 22 6 0.000000492 -0.000003228 -0.000002214 23 6 -0.000000352 0.000001579 0.000000268 24 6 0.000000091 -0.000000815 -0.000001577 25 6 0.000000085 0.000000536 0.000005544 26 6 0.000000187 -0.000001822 -0.000002045 27 6 -0.000000167 0.000000865 -0.000000725 28 6 0.000000177 -0.000001136 -0.000001684 29 6 -0.000000431 0.000001659 -0.000000648 30 6 -0.000000226 0.000000588 -0.000000929 31 6 -0.000000005 0.000001355 -0.000000958 32 1 0.000000175 -0.000001385 -0.000002144 33 1 0.000000313 -0.000001510 0.000001594 34 1 0.000000481 -0.000002551 0.000001107 35 1 -0.000000420 0.000002173 -0.000002740 36 1 -0.000000355 0.000001737 -0.000003044 37 1 -0.000000210 0.000000702 -0.000004425 38 1 -0.000000303 0.000001784 0.000001885 39 1 -0.000000583 0.000003372 0.000000795 40 1 0.000000178 -0.000001139 -0.000000191 41 1 -0.000000700 0.000004205 0.000000954 42 1 0.000000595 -0.000002874 0.000003750 43 1 0.000000690 -0.000004347 -0.000002320 44 1 -0.000000148 0.000001635 0.000006568 45 1 0.000000486 -0.000003083 -0.000002630 46 1 -0.000000291 0.000001671 -0.000000453 47 1 0.000000292 -0.000001830 -0.000002156 48 1 -0.000000489 0.000002955 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000054 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -5.00D-12 DEPred=-5.81D-12 R= 8.60D-01 Trust test= 8.60D-01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-7.00462696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.650442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701369 2.596188 2 9 0 -3.549684 -0.999781 1.766543 3 9 0 -6.991872 -0.956826 -1.398947 4 8 0 -0.814829 0.236451 -1.265661 5 7 0 -2.119151 2.019121 0.700664 6 7 0 1.555764 -1.052710 0.249864 7 7 0 -1.848888 2.725754 -0.421607 8 7 0 -3.658728 3.572142 0.623474 9 7 0 8.633119 0.990408 -1.670450 10 6 0 -1.514144 -0.222385 -0.134594 11 6 0 -0.878723 -1.580876 0.288817 12 6 0 -1.367157 0.817505 1.004008 13 6 0 -2.998761 -0.433026 -0.467688 14 6 0 -0.818961 -2.561882 -0.886560 15 6 0 0.489493 -1.408430 0.897813 16 6 0 -3.943043 -0.806065 0.487354 17 6 0 -3.470916 -0.247509 -1.767016 18 6 0 2.659017 -0.984295 1.074835 19 6 0 -5.286142 -0.988365 0.208185 20 6 0 -4.810078 -0.419800 -2.100264 21 6 0 -3.203754 2.529754 1.300495 22 6 0 2.417580 -1.300421 2.383229 23 6 0 -5.695405 -0.787324 -1.100629 24 6 0 3.954062 -0.573992 0.498437 25 6 0 -2.799224 3.644578 -0.421999 26 6 0 5.152254 -0.726590 1.207337 27 6 0 3.990484 -0.016997 -0.785780 28 6 0 6.357678 -0.323868 0.655580 29 6 0 5.190511 0.387227 -1.349107 30 6 0 6.379727 0.236163 -0.627235 31 6 0 7.625920 0.653008 -1.204298 32 1 0 -1.530218 -1.997653 1.061674 33 1 0 -0.313002 1.081583 1.107492 34 1 0 -1.735173 0.429376 1.952603 35 1 0 -0.160330 -2.178901 -1.666823 36 1 0 -1.815114 -2.714664 -1.308497 37 1 0 -0.436415 -3.527101 -0.546691 38 1 0 -1.012697 1.183260 -1.366120 39 1 0 -2.758109 0.033289 -2.532455 40 1 0 -5.983045 -1.274803 0.985330 41 1 0 -5.163984 -0.273352 -3.113398 42 1 0 -3.613110 2.120638 2.212719 43 1 0 3.102496 -1.307249 3.218091 44 1 0 -2.866846 4.390546 -1.200616 45 1 0 5.152773 -1.174243 2.194874 46 1 0 3.064195 0.097151 -1.336094 47 1 0 7.280688 -0.446809 1.210478 48 1 0 5.210162 0.820149 -2.342782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447619 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599905 4.266376 6.292657 0.000000 5 N 5.073745 3.506607 6.083423 2.957297 0.000000 6 N 2.560114 5.326229 8.705736 3.094909 4.810859 7 N 5.960653 4.643309 6.400537 2.824594 1.353463 8 N 7.159244 4.713913 5.975917 4.773199 2.188179 9 N 9.348038 12.813838 15.748199 9.486623 11.058560 10 C 3.851072 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372485 2.392313 3.829917 12 C 3.663071 2.940648 6.368663 2.407092 1.449619 13 C 5.014800 2.369919 4.133588 2.419611 2.855133 14 C 3.920865 4.115332 6.398716 2.823899 5.019498 15 C 1.745048 4.151703 7.838997 3.014550 4.311845 16 C 5.234241 1.352251 3.588344 3.734384 3.369534 17 C 6.251305 3.613608 3.610504 2.745973 3.613077 18 C 2.534346 6.247132 9.962931 4.362997 5.656094 19 C 6.542569 2.333216 2.343797 4.864672 4.395149 20 C 7.400018 4.108183 2.353820 4.133913 4.586351 21 C 5.942876 3.576938 5.813181 4.189434 1.340487 22 C 1.715562 6.006573 10.146955 5.111247 5.867906 23 C 7.497682 3.587469 1.341101 4.989526 4.889824 24 C 3.981616 7.622046 11.115759 5.148901 6.606743 25 C 7.097838 5.188735 6.301242 4.032979 2.089253 26 C 4.705643 8.724165 12.422782 6.530639 7.789030 27 C 4.968934 8.020869 11.039538 4.835861 6.609306 28 C 6.079629 9.992343 13.521546 7.446475 8.794786 29 C 6.287197 9.382008 12.256403 6.007812 7.765037 30 C 6.759445 10.288388 13.446875 7.222827 8.784828 31 C 8.190483 11.681256 14.707458 8.451245 10.023052 32 H 2.775282 2.360260 6.080102 3.304465 4.075739 33 H 3.334546 3.904169 7.419208 2.568644 2.075250 34 H 3.346047 2.317231 6.386496 3.352831 2.059631 35 H 4.387957 4.966492 6.945156 2.534408 5.202438 36 H 4.787581 3.924975 5.467814 3.116326 5.151494 37 H 3.827533 4.629345 7.092720 3.850252 5.928581 38 H 5.212936 4.584272 6.350715 0.972466 2.488876 39 H 6.458442 4.491683 4.493320 2.328600 3.847708 40 H 6.948983 2.570444 2.608374 5.836207 5.085337 41 H 8.352835 5.191097 2.597624 4.752807 5.391985 42 H 5.822945 3.152794 5.825028 4.845582 2.128035 43 H 2.452448 6.815645 11.105679 6.150811 6.683396 44 H 8.043893 6.190794 6.756446 4.633736 3.130107 45 H 4.439308 8.714738 12.667092 7.041139 8.081530 46 H 4.898182 7.387355 10.111345 3.882163 5.891471 47 H 6.780268 10.858727 14.518099 8.493263 9.731275 48 H 7.108244 9.845486 12.366814 6.148285 8.026140 6 7 8 9 10 6 N 0.000000 7 N 5.130235 0.000000 8 N 6.979954 2.254793 0.000000 9 N 7.612548 10.697827 12.767809 0.000000 10 C 3.203370 2.980932 4.424065 10.334246 0.000000 11 C 2.491426 4.471351 5.864641 10.046162 1.558375 12 C 3.551043 2.430196 3.603349 10.353170 1.548997 13 C 4.652159 3.361878 4.203280 11.780213 1.536037 14 C 3.034531 5.407034 6.926091 10.127935 2.553816 15 C 1.297424 4.929541 6.487612 8.869557 2.546984 16 C 5.509457 4.205406 4.389540 12.885778 2.574307 17 C 5.475734 3.644364 4.509928 12.167556 2.548409 18 C 1.379284 6.027023 7.802483 6.864833 4.411178 19 C 6.842335 5.099610 4.859955 14.184168 3.864219 20 C 6.815249 4.634764 4.967892 13.523792 3.842657 21 C 6.049039 2.199934 1.323606 12.300717 3.533912 22 C 2.314160 6.502302 7.984994 7.766153 4.791664 23 C 7.380630 5.253425 5.111314 14.449623 4.328432 24 C 2.458210 6.738622 8.669523 5.389341 5.515943 25 C 6.440639 1.321884 1.355363 11.802614 4.085026 26 C 3.736021 7.974216 9.821069 4.831787 6.818787 27 C 2.841324 6.461700 8.566117 4.832346 5.546814 28 C 4.873828 8.820899 10.747480 3.509326 7.912032 29 C 4.223921 7.475433 9.609568 3.509791 6.840984 30 C 5.069627 8.599445 10.651930 2.595179 7.922510 31 C 6.470770 9.730410 11.798533 1.159993 9.243990 32 H 3.327948 4.961073 5.978728 10.940129 2.140769 33 H 2.963615 2.720365 4.198934 9.367942 2.164682 34 H 3.990759 3.305019 3.917094 10.997396 2.197734 35 H 2.808375 5.334550 7.110467 9.347153 2.829928 36 H 4.068587 5.512337 6.830473 11.091625 2.771297 37 H 3.275040 6.411623 7.883644 10.194467 3.500352 38 H 3.769344 1.992639 4.082491 9.652542 1.934928 39 H 5.246921 3.540019 4.826437 11.463821 2.713403 40 H 7.577855 5.922430 5.387603 15.027195 4.725769 41 H 7.554730 5.218259 5.569365 13.929797 4.711391 42 H 6.374966 3.227742 2.152822 12.896765 3.924959 43 H 3.356717 7.350423 8.732391 7.730773 5.807821 44 H 7.161871 2.101101 2.150388 12.001286 4.923956 45 H 4.091004 8.430848 10.131141 5.633759 7.126025 46 H 2.472409 5.646611 7.817491 5.650010 4.744142 47 H 5.836494 9.801940 11.669078 3.492050 8.899924 48 H 4.856340 7.559922 9.748300 3.492513 7.153968 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075550 0.000000 15 C 1.507525 2.900555 3.870907 2.495294 0.000000 16 C 3.166987 3.088382 1.393891 3.838023 4.492071 17 C 3.567041 3.638493 1.394848 3.628276 4.912626 18 C 3.672783 4.411528 5.890137 4.293271 2.217670 19 C 4.447798 4.387818 2.448942 4.861082 5.831809 20 C 4.744613 4.798034 2.438513 4.689414 6.168574 21 C 4.829755 2.528396 3.456380 6.032843 5.414011 22 C 3.915461 4.551054 6.181978 4.770535 2.436318 23 C 5.075500 5.073333 2.792495 5.193706 6.529357 24 C 4.941009 5.523336 7.021041 5.352726 3.585948 25 C 5.612393 3.475148 4.082739 6.531263 6.171747 26 C 6.160046 6.702857 8.326520 6.588483 4.722504 27 C 5.225864 5.709996 7.008837 5.442183 4.126440 28 C 7.353916 7.816471 9.424256 7.674050 5.972482 29 C 6.587247 6.980351 8.277312 6.710063 5.511134 30 C 7.538295 7.938081 9.403686 7.727705 6.302803 31 C 8.919002 9.261702 10.705415 9.041709 7.719909 32 H 1.093370 2.820467 2.635076 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184145 2.624524 34 H 2.746416 1.088995 2.863250 4.224679 3.072336 35 H 2.167545 4.191446 3.541566 1.090542 2.755586 36 H 2.171109 4.245535 2.704413 1.092563 3.447502 37 H 2.163677 4.706012 4.018103 1.092474 2.726291 38 H 3.224471 2.424238 2.713671 3.780688 3.754841 39 H 3.754623 3.880247 2.130405 3.633755 4.938847 40 H 5.160709 5.067991 3.424296 5.641658 6.474509 41 H 5.625668 5.706041 3.422494 5.392161 7.024245 42 H 4.987933 2.864165 3.752761 6.272065 5.569080 43 H 4.950316 5.421673 7.181544 5.813785 3.495956 44 H 6.467528 4.458257 4.880721 7.254565 7.021150 45 H 6.338561 6.920600 8.607331 6.861661 4.845966 46 H 4.582872 5.062793 6.147735 4.727731 3.726420 47 H 8.289244 8.742217 10.415542 8.629915 6.866062 48 H 7.054414 7.379847 8.513098 7.064633 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630542 6.796693 0.000000 19 C 1.383865 2.783043 7.992286 0.000000 20 C 2.756214 1.390717 8.135556 2.424631 0.000000 21 C 3.512184 4.146587 6.838972 4.231624 4.779676 22 C 6.655543 7.280628 1.367524 8.010963 8.550803 23 C 2.364912 2.384077 8.635265 1.385968 1.384972 24 C 7.900522 7.769760 1.475712 9.254043 9.142602 25 C 4.684386 4.172359 7.311591 5.295852 4.835212 26 C 9.124095 9.134295 2.510020 10.489372 10.501542 27 C 8.073682 7.529173 2.484021 9.380155 8.907301 28 C 10.313373 10.123046 3.780481 11.671343 11.503158 29 C 9.392462 8.694702 3.763646 10.680714 10.061178 30 C 10.434948 9.928152 4.269690 11.759672 11.305390 31 C 11.782678 11.147527 5.704853 13.092386 12.514301 32 H 2.751627 3.851078 4.310076 3.981716 4.821302 33 H 4.138235 4.472326 3.619642 5.461278 5.724294 34 H 2.923690 4.160113 4.698706 4.202662 5.157700 35 H 4.564436 3.834096 4.110047 5.586320 4.990237 36 H 3.375783 3.006455 5.356519 4.162747 3.855269 37 H 4.557381 4.631750 4.321678 5.525836 5.585502 38 H 3.997463 2.872396 4.913047 5.045466 4.186749 39 H 3.350795 1.082977 6.587356 3.865984 2.145380 40 H 2.151582 3.865429 8.647407 1.082440 3.409952 41 H 3.839256 2.163306 8.902026 3.399864 1.083115 42 H 3.413405 4.633210 7.090484 4.059938 5.146686 43 H 7.572829 8.317697 2.212356 8.917985 9.575035 44 H 5.568861 4.711397 8.037521 6.063860 5.265448 45 H 9.262022 9.535377 2.740326 10.627908 10.875467 46 H 7.296721 6.558365 2.673252 8.561031 7.928137 47 H 11.252738 11.158055 4.654798 12.618363 12.535883 48 H 9.717788 8.765416 4.630817 10.952193 10.099579 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793405 8.844267 0.000000 24 C 7.842886 2.537896 9.783391 0.000000 25 C 2.091282 7.716046 5.337617 8.015635 0.000000 26 C 8.968574 3.031574 11.090631 1.400531 9.218885 27 C 7.911734 3.763485 9.721572 1.400280 7.722668 28 C 9.999002 4.411666 12.189170 2.421699 10.037858 29 C 9.059497 4.946476 10.951916 2.422017 8.677888 30 C 10.040907 5.207936 12.127673 2.794162 9.793496 31 C 11.272888 6.619143 13.399366 4.229348 10.874057 32 H 4.832719 4.221108 4.846569 5.693977 5.970463 33 H 3.238965 3.841552 6.110554 4.617327 3.884532 34 H 2.644534 4.519180 5.146457 5.957242 4.136238 35 H 6.343409 4.880601 5.735339 4.918567 6.513544 36 H 6.019890 5.791772 4.337568 6.413337 6.495715 37 H 6.910553 4.657018 5.955686 5.393462 7.551913 38 H 3.704675 5.656243 5.087381 5.588667 3.184515 39 H 4.595916 7.261576 3.369160 7.389745 4.182957 40 H 4.722123 8.516178 2.161388 9.973681 6.026409 41 H 5.584116 9.420610 2.144251 9.811957 5.309039 42 H 1.080325 6.935556 4.875497 8.213519 3.150641 43 H 7.626831 1.079885 9.814516 2.942677 8.520630 44 H 3.135540 8.553140 5.900939 8.605707 1.080410 45 H 9.184282 2.744573 11.344294 2.162199 9.659364 46 H 7.221934 4.025504 8.807288 2.146579 6.913718 47 H 10.899154 5.074822 13.184694 3.404353 11.000412 48 H 9.326853 5.884769 11.093165 3.404988 8.707300 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803841 6.149328 8.073746 7.527796 8.391042 33 H 5.757471 4.828182 6.832092 6.066767 6.965388 34 H 7.023412 6.362478 8.230667 7.672559 8.517306 35 H 6.212370 4.762281 7.163737 5.942849 7.048803 36 H 7.669816 6.423053 8.738881 7.661734 8.736529 37 H 6.492510 5.654682 7.606960 6.901313 7.786427 38 H 6.948152 5.177762 7.789809 6.254098 7.489384 39 H 8.782784 6.971148 9.663783 8.044013 9.336545 40 H 11.150996 10.207360 12.381699 11.535177 12.558724 41 H 11.193701 9.449223 12.122559 10.524479 11.819386 42 H 9.270874 8.448380 10.383492 9.653759 10.558096 43 H 2.929471 4.299332 4.257900 5.300033 5.282887 44 H 9.812710 8.162199 10.524400 8.998312 10.153166 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279767 3.311406 0.000000 34 H 9.881604 2.593498 1.778245 0.000000 35 H 8.298152 3.058454 4.283793 4.731118 0.000000 36 H 10.024231 2.492586 4.743926 4.530579 1.775881 37 H 9.105328 2.474359 4.898113 4.856639 1.774419 38 H 8.656388 4.034876 2.572677 3.479114 3.481533 39 H 10.486950 4.306995 4.508512 4.617253 3.520164 40 H 13.918149 4.511764 6.141406 4.678062 6.461836 41 H 12.964739 5.797301 6.571437 6.157510 5.546193 42 H 11.838317 4.756434 3.632063 2.540606 6.742298 43 H 6.622802 5.156436 4.671913 5.293427 5.938703 44 H 11.138552 6.907504 4.774801 5.187903 7.120408 45 H 4.583631 6.828215 6.012141 7.076304 6.644629 46 H 4.597357 5.589824 4.283185 5.827506 3.960726 47 H 2.675805 8.947588 7.746659 9.088685 8.163808 48 H 2.675812 8.059966 6.517521 8.175616 6.188166 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815710 0.000000 39 H 3.152547 4.691470 2.393582 0.000000 40 H 4.970562 6.179405 6.022936 4.948347 0.000000 41 H 4.520243 6.286874 4.733697 2.493945 4.298062 42 H 6.245951 7.042918 4.522049 5.254021 4.318808 43 H 6.830352 5.623630 6.644730 8.319406 9.355925 44 H 7.183438 8.308053 3.708361 4.557555 6.825338 45 H 7.949715 6.655159 7.500101 9.294505 11.201766 46 H 5.631583 5.100257 4.219191 5.944289 9.440541 47 H 9.706803 8.492910 8.836075 10.724621 13.291460 48 H 7.932160 7.349038 6.309492 8.009273 11.863939 41 42 43 44 45 41 H 0.000000 42 H 6.041847 0.000000 43 H 10.463813 7.606612 0.000000 44 H 5.539632 4.166564 9.360709 0.000000 45 H 11.637217 9.364682 2.295278 10.334917 0.000000 46 H 8.426091 7.827834 4.765964 7.323171 4.294920 47 H 13.175578 11.237042 4.714675 11.497210 2.454835 48 H 10.460043 10.014689 6.315963 8.904512 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833765 0.0627184 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9309449611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8888280159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 915. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3211 2878. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 915. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 -0.000003347 -0.000002377 2 9 0.000000371 -0.000002282 -0.000000426 3 9 -0.000000426 0.000001928 0.000000397 4 8 -0.000000244 0.000001639 0.000000507 5 7 -0.000000073 -0.000000918 0.000003326 6 7 -0.000000100 -0.000000366 -0.000001461 7 7 0.000000089 0.000000550 0.000003778 8 7 0.000000515 -0.000000850 0.000005673 9 7 -0.000000266 0.000001775 -0.000000701 10 6 0.000000028 0.000000132 0.000000317 11 6 0.000000155 -0.000000495 -0.000001720 12 6 0.000000329 -0.000001340 0.000001400 13 6 -0.000000165 0.000000691 0.000000125 14 6 -0.000000309 0.000001141 -0.000003135 15 6 0.000000282 -0.000001255 -0.000001861 16 6 0.000000208 -0.000000559 0.000000136 17 6 -0.000000519 0.000002526 0.000000505 18 6 0.000000177 -0.000001491 -0.000001840 19 6 -0.000000149 -0.000000217 -0.000000158 20 6 -0.000000487 0.000002857 0.000000693 21 6 0.000000394 -0.000001541 0.000004275 22 6 0.000000613 -0.000003275 -0.000002065 23 6 -0.000000042 0.000001592 0.000000536 24 6 0.000000137 -0.000000791 -0.000001499 25 6 -0.000000152 0.000000608 0.000005790 26 6 0.000000392 -0.000001606 -0.000002001 27 6 -0.000000176 0.000000934 -0.000001001 28 6 0.000000063 -0.000000982 -0.000001913 29 6 -0.000000022 0.000001448 -0.000000382 30 6 0.000000049 0.000000664 -0.000001265 31 6 -0.000000696 0.000001343 -0.000000420 32 1 0.000000228 -0.000001398 -0.000002178 33 1 0.000000291 -0.000001416 0.000001662 34 1 0.000000394 -0.000002575 0.000001076 35 1 -0.000000453 0.000002174 -0.000002683 36 1 -0.000000399 0.000001750 -0.000003048 37 1 -0.000000226 0.000000711 -0.000004449 38 1 -0.000000224 0.000001876 0.000001951 39 1 -0.000000554 0.000003400 0.000000827 40 1 0.000000250 -0.000001227 -0.000000170 41 1 -0.000000733 0.000004229 0.000000954 42 1 0.000000536 -0.000002793 0.000003749 43 1 0.000000764 -0.000004389 -0.000002321 44 1 -0.000000137 0.000001591 0.000006559 45 1 0.000000459 -0.000003039 -0.000002552 46 1 -0.000000294 0.000001598 -0.000000466 47 1 0.000000245 -0.000001826 -0.000002118 48 1 -0.000000532 0.000002822 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006559 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000128 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -2.73D-12 DEPred=-1.65D-11 R= 1.65D-01 Trust test= 1.65D-01 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-4.37929175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410518D-03 Quartic linear search produced a step of -0.37833. 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 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 -0.00000 0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 0.00000 2.73938 R9 2.53315 0.00000 -0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 0.00000 -0.00000 0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 -0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 0.00000 -0.00000 1.89804 A20 1.87428 0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 -0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10706 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 0.00000 1.90017 A34 1.89798 0.00000 -0.00000 0.00000 0.00000 1.89799 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 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1.92096 A58 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 -0.00000 -0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 -0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 -0.00000 0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 -0.00000 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-1.02797 0.00000 0.00000 -0.00001 -0.00000 -1.02797 D11 1.05838 0.00000 0.00000 -0.00001 -0.00000 1.05837 D12 3.12151 0.00000 0.00000 -0.00001 -0.00001 3.12151 D13 1.97333 0.00000 0.00001 -0.00002 -0.00001 1.97332 D14 -2.22351 0.00000 0.00001 -0.00002 -0.00001 -2.22352 D15 -0.16038 0.00000 0.00001 -0.00002 -0.00001 -0.16039 D16 -0.01600 -0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02901 -0.00000 -0.00000 0.00001 0.00000 -3.02900 D19 0.11912 -0.00000 -0.00000 0.00001 0.00001 0.11913 D20 -0.00637 0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 -0.00000 -0.00000 -0.00000 -0.00000 0.00217 D23 -3.12640 -0.00000 -0.00000 -0.00000 -0.00001 -3.12641 D24 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 0.00000 -0.00000 0.00000 0.00000 0.01437 D27 -3.13410 -0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 -0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 -0.00000 -0.00000 -0.00000 -0.00000 3.13860 D30 -0.92113 -0.00000 -0.00000 0.00000 0.00000 -0.92113 D31 1.25055 -0.00000 -0.00000 0.00000 0.00000 1.25055 D32 -2.98698 -0.00000 -0.00000 0.00000 0.00000 -2.98698 D33 -2.99193 -0.00000 -0.00000 0.00000 0.00000 -2.99193 D34 -0.82026 0.00000 -0.00000 0.00000 0.00000 -0.82026 D35 1.22540 -0.00000 -0.00000 0.00000 0.00000 1.22540 D36 1.17490 -0.00000 -0.00000 0.00000 0.00000 1.17490 D37 -2.93661 -0.00000 -0.00000 0.00000 0.00000 -2.93661 D38 -0.89096 -0.00000 -0.00000 0.00000 0.00000 -0.89095 D39 1.23017 0.00000 -0.00000 0.00000 0.00000 1.23017 D40 -0.85397 -0.00000 -0.00000 0.00000 0.00000 -0.85397 D41 -2.96117 0.00000 -0.00000 0.00000 0.00000 -2.96117 D42 -2.99822 0.00000 0.00000 0.00000 0.00000 -2.99822 D43 1.20082 0.00000 -0.00000 0.00000 0.00000 1.20082 D44 -0.90637 0.00000 -0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 -0.00000 -0.00000 0.00000 0.00000 -0.88802 D46 -2.97216 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0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 -0.00000 -0.00000 -0.00000 3.13450 D84 -0.00674 -0.00000 -0.00000 -0.00000 -0.00000 -0.00674 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 -0.00000 -0.00000 -0.00000 -3.12334 D87 3.13044 0.00000 0.00000 0.00000 0.00000 3.13045 D88 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D89 -2.92631 -0.00000 -0.00000 0.00001 0.00000 -2.92631 D90 0.21691 -0.00000 -0.00001 0.00000 -0.00000 0.21691 D91 0.22996 -0.00000 -0.00001 0.00000 -0.00000 0.22996 D92 -2.91000 -0.00000 -0.00001 0.00000 -0.00001 -2.91001 D93 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 0.00000 3.14073 D97 3.13965 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D101 -3.13064 -0.00000 -0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 -0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 -0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 -0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00622 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 -0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00099 D114 -3.13858 -0.00000 -0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 -0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00166 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 0.000012 0.000004 NO Predicted change in Energy=-1.879690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701355 2.596187 2 9 0 -3.549678 -0.999792 1.766540 3 9 0 -6.991871 -0.956843 -1.398946 4 8 0 -0.814832 0.236461 -1.265663 5 7 0 -2.119159 2.019124 0.700668 6 7 0 1.555766 -1.052700 0.249863 7 7 0 -1.848897 2.725762 -0.421599 8 7 0 -3.658746 3.572134 0.623479 9 7 0 8.633132 0.990368 -1.670458 10 6 0 -1.514144 -0.222379 -0.134596 11 6 0 -0.878721 -1.580869 0.288813 12 6 0 -1.367160 0.817510 1.004008 13 6 0 -2.998762 -0.433024 -0.467689 14 6 0 -0.818957 -2.561873 -0.886566 15 6 0 0.489495 -1.408422 0.897811 16 6 0 -3.943041 -0.806072 0.487352 17 6 0 -3.470919 -0.247502 -1.767016 18 6 0 2.659017 -0.984284 1.074836 19 6 0 -5.286138 -0.988379 0.208184 20 6 0 -4.810081 -0.419798 -2.100262 21 6 0 -3.203767 2.529746 1.300497 22 6 0 2.417578 -1.300406 2.383231 23 6 0 -5.695404 -0.787334 -1.100628 24 6 0 3.954065 -0.573986 0.498439 25 6 0 -2.799239 3.644580 -0.421990 26 6 0 5.152255 -0.726584 1.207342 27 6 0 3.990491 -0.017000 -0.785782 28 6 0 6.357682 -0.323872 0.655584 29 6 0 5.190521 0.387213 -1.349110 30 6 0 6.379736 0.236149 -0.627236 31 6 0 7.625932 0.652981 -1.204302 32 1 0 -1.530216 -1.997649 1.061669 33 1 0 -0.313005 1.081591 1.107489 34 1 0 -1.735171 0.429377 1.952603 35 1 0 -0.160326 -2.178889 -1.666828 36 1 0 -1.815110 -2.714655 -1.308504 37 1 0 -0.436409 -3.527092 -0.546699 38 1 0 -1.012698 1.183271 -1.366117 39 1 0 -2.758114 0.033303 -2.532454 40 1 0 -5.983039 -1.274825 0.985329 41 1 0 -5.163990 -0.273347 -3.113395 42 1 0 -3.613124 2.120626 2.212720 43 1 0 3.102493 -1.307233 3.218094 44 1 0 -2.866863 4.390550 -1.200605 45 1 0 5.152771 -1.174230 2.194881 46 1 0 3.064204 0.097147 -1.336099 47 1 0 7.280691 -0.446813 1.210484 48 1 0 5.210176 0.820127 -2.342789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447609 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599905 4.266376 6.292657 0.000000 5 N 5.073738 3.506611 6.083427 2.957298 0.000000 6 N 2.560114 5.326225 8.705737 3.094914 4.810863 7 N 5.960648 4.643314 6.400544 2.824598 1.353464 8 N 7.159236 4.713914 5.975915 4.773198 2.188179 9 N 9.348038 12.813842 15.748208 9.486636 11.058586 10 C 3.851069 2.891727 5.669524 1.406728 2.467397 11 C 2.834488 3.107305 6.372483 2.392314 3.829917 12 C 3.663066 2.940651 6.368664 2.407092 1.449619 13 C 5.014796 2.369919 4.133587 2.419611 2.855134 14 C 3.920868 4.115326 6.398712 2.823899 5.019499 15 C 1.745048 4.151697 7.838995 3.014553 4.311845 16 C 5.234233 1.352251 3.588345 3.734384 3.369537 17 C 6.251304 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247127 9.962931 4.363002 5.656097 19 C 6.542561 2.333216 2.343797 4.864672 4.395153 20 C 7.400015 4.108183 2.353820 4.133913 4.586351 21 C 5.942868 3.576938 5.813177 4.189433 1.340487 22 C 1.715562 6.006565 10.146951 5.111249 5.867903 23 C 7.497676 3.587469 1.341101 4.989526 4.889827 24 C 3.981617 7.622044 11.115761 5.148909 6.606751 25 C 7.097832 5.188739 6.301245 4.032980 2.089253 26 C 4.705643 8.724161 12.422783 6.530646 7.789036 27 C 4.968936 8.020872 11.039544 4.835872 6.609323 28 C 6.079628 9.992341 13.521549 7.446484 8.794799 29 C 6.287198 9.382012 12.256412 6.007825 7.765060 30 C 6.759446 10.288390 13.446881 7.222839 8.784847 31 C 8.190483 11.681259 14.707466 8.451257 10.023076 32 H 2.775281 2.360253 6.080097 3.304466 4.075738 33 H 3.334544 3.904172 7.419209 2.568643 2.075250 34 H 3.346037 2.317236 6.386500 3.352831 2.059631 35 H 4.387960 4.966488 6.945153 2.534409 5.202440 36 H 4.787583 3.924969 5.467809 3.116324 5.151493 37 H 3.827539 4.629338 7.092713 3.850252 5.928582 38 H 5.212931 4.584275 6.350722 0.972466 2.488877 39 H 6.458443 4.491683 4.493320 2.328600 3.847705 40 H 6.948973 2.570444 2.608375 5.836207 5.085342 41 H 8.352834 5.191097 2.597624 4.752808 5.391984 42 H 5.822937 3.152793 5.825021 4.845581 2.128035 43 H 2.452448 6.815637 11.105675 6.150814 6.683392 44 H 8.043888 6.190798 6.756452 4.633737 3.130106 45 H 4.439306 8.714730 12.667090 7.041144 8.081531 46 H 4.898184 7.387359 10.111353 3.882176 5.891491 47 H 6.780268 10.858723 14.518101 8.493272 9.731286 48 H 7.108245 9.845493 12.366826 6.148300 8.026168 6 7 8 9 10 6 N 0.000000 7 N 5.130240 0.000000 8 N 6.979958 2.254793 0.000000 9 N 7.612547 10.697858 12.767847 0.000000 10 C 3.203372 2.980934 4.424062 10.334256 0.000000 11 C 2.491426 4.471353 5.864638 10.046161 1.558375 12 C 3.551044 2.430196 3.603349 10.353187 1.548997 13 C 4.652161 3.361881 4.203274 11.780222 1.536037 14 C 3.034532 5.407037 6.926087 10.127926 2.553816 15 C 1.297424 4.929543 6.487611 8.869556 2.546985 16 C 5.509455 4.205411 4.389538 12.885785 2.574306 17 C 5.475738 3.644365 4.509918 12.167567 2.548410 18 C 1.379284 6.027027 7.802487 6.864833 4.411179 19 C 6.842333 5.099618 4.859954 14.184175 3.864219 20 C 6.815252 4.634767 4.967883 13.523804 3.842657 21 C 6.049042 2.199935 1.323605 12.300750 3.533909 22 C 2.314160 6.502300 7.984991 7.766154 4.791663 23 C 7.380631 5.253431 5.111309 14.449632 4.328432 24 C 2.458210 6.738633 8.669535 5.389340 5.515947 25 C 6.440644 1.321884 1.355363 11.802653 4.085026 26 C 3.736021 7.974225 9.821080 4.831787 6.818790 27 C 2.841324 6.461720 8.566138 4.832345 5.546822 28 C 4.873827 8.820914 10.747498 3.509326 7.912037 29 C 4.223921 7.475459 9.609597 3.509790 6.840993 30 C 5.069627 8.599468 10.651957 2.595179 7.922518 31 C 6.470769 9.730437 11.798567 1.159993 9.243999 32 H 3.327948 4.961074 5.978723 10.940128 2.140768 33 H 2.963617 2.720362 4.198934 9.367960 2.164682 34 H 3.990757 3.305019 3.917095 10.997408 2.197735 35 H 2.808377 5.334554 7.110465 9.347144 2.829928 36 H 4.068588 5.512339 6.830466 11.091617 2.771296 37 H 3.275040 6.411626 7.883640 10.194452 3.500352 38 H 3.769346 1.992642 4.082491 9.652558 1.934928 39 H 5.246928 3.540017 4.826425 11.463834 2.713404 40 H 7.577851 5.922439 5.387605 15.027201 4.725769 41 H 7.554734 5.218262 5.569354 13.929810 4.711392 42 H 6.374968 3.227743 2.152822 12.896795 3.924956 43 H 3.356716 7.350420 8.732388 7.730775 5.807821 44 H 7.161877 2.101101 2.150388 12.001329 4.923956 45 H 4.091004 8.430851 10.131145 5.633759 7.126026 46 H 2.472410 5.646635 7.817515 5.650009 4.744152 47 H 5.836493 9.801954 11.669095 3.492051 8.899929 48 H 4.856340 7.559955 9.748337 3.492512 7.153979 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910885 3.075549 0.000000 15 C 1.507525 2.900554 3.870907 2.495295 0.000000 16 C 3.166983 3.088384 1.393891 3.838018 4.492067 17 C 3.567042 3.638492 1.394848 3.628279 4.912628 18 C 3.672784 4.411528 5.890139 4.293273 2.217670 19 C 4.447794 4.387820 2.448942 4.861077 5.831806 20 C 4.744613 4.798034 2.438513 4.689415 6.168575 21 C 4.829752 2.528396 3.456373 6.032839 5.414010 22 C 3.915461 4.551051 6.181977 4.770538 2.436318 23 C 5.075498 5.073334 2.792495 5.193703 6.529355 24 C 4.941009 5.523341 7.021045 5.352726 3.585949 25 C 5.612392 3.475147 4.082738 6.531263 6.171748 26 C 6.160046 6.702860 8.326522 6.588483 4.722504 27 C 5.225865 5.710007 7.008845 5.442180 4.126441 28 C 7.353916 7.816478 9.424260 7.674048 5.972482 29 C 6.587248 6.980365 8.277321 6.710058 5.511135 30 C 7.538295 7.938093 9.403694 7.727701 6.302803 31 C 8.919002 9.261716 10.705424 9.041702 7.719909 32 H 1.093370 2.820466 2.635074 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184145 2.624526 34 H 2.746415 1.088995 2.863252 4.224678 3.072332 35 H 2.167545 4.191446 3.541567 1.090542 2.755587 36 H 2.171109 4.245534 2.704411 1.092564 3.447503 37 H 2.163678 4.706012 4.018103 1.092474 2.726292 38 H 3.224471 2.424236 2.713674 3.780688 3.754840 39 H 3.754626 3.880245 2.130405 3.633761 4.938851 40 H 5.160704 5.067994 3.424296 5.641651 6.474504 41 H 5.625670 5.706040 3.422494 5.392164 7.024247 42 H 4.987930 2.864166 3.752754 6.272060 5.569079 43 H 4.950316 5.421670 7.181542 5.813787 3.495957 44 H 6.467529 4.458256 4.880720 7.254566 7.021151 45 H 6.338560 6.920600 8.607331 6.861662 4.845966 46 H 4.582873 5.062806 6.147745 4.727727 3.726422 47 H 8.289243 8.742223 10.415546 8.629912 6.866061 48 H 7.054415 7.379864 8.513110 7.064627 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630540 6.796697 0.000000 19 C 1.383865 2.783044 7.992284 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512181 4.146578 6.838975 4.231622 4.779667 22 C 6.655539 7.280629 1.367524 8.010957 8.550803 23 C 2.364912 2.384077 8.635264 1.385968 1.384972 24 C 7.900523 7.769766 1.475712 9.254044 9.142607 25 C 4.684388 4.172355 7.311596 5.295856 4.835209 26 C 9.124095 9.134301 2.510020 10.489371 10.501547 27 C 8.073687 7.529183 2.484021 9.380160 8.907310 28 C 10.313375 10.123054 3.780481 11.671344 11.503165 29 C 9.392469 8.694714 3.763646 10.680721 10.061190 30 C 10.434953 9.928163 4.269690 11.759677 11.305400 31 C 11.782684 11.147538 5.704853 13.092392 12.514312 32 H 2.751621 3.851078 4.310076 3.981710 4.821300 33 H 4.138236 4.472324 3.619644 5.461280 5.724292 34 H 2.923694 4.160114 4.698702 4.202666 5.157701 35 H 4.564433 3.834100 4.110049 5.586317 4.990239 36 H 3.375778 3.006457 5.356520 4.162740 3.855269 37 H 4.557376 4.631753 4.321679 5.525829 5.585502 38 H 3.997467 2.872399 4.913048 5.045471 4.186754 39 H 3.350796 1.082977 6.587362 3.865984 2.145381 40 H 2.151582 3.865429 8.647402 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413400 4.633200 7.090486 4.059932 5.146676 43 H 7.572824 8.317698 2.212357 8.917980 9.575034 44 H 5.568864 4.711394 8.037527 6.063865 5.265447 45 H 9.262018 9.535381 2.740326 10.627904 10.875470 46 H 7.296729 6.558376 2.673252 8.561039 7.928148 47 H 11.252739 11.158062 4.654797 12.618363 12.535889 48 H 9.717798 8.765430 4.630817 10.952204 10.099593 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793399 8.844264 0.000000 24 C 7.842896 2.537896 9.783393 0.000000 25 C 2.091282 7.716044 5.337619 8.015647 0.000000 26 C 8.968582 3.031574 11.090632 1.400531 9.218897 27 C 7.911753 3.763486 9.721579 1.400280 7.722690 28 C 9.999018 4.411666 12.189174 2.421699 10.037877 29 C 9.059523 4.946477 10.951926 2.422017 8.677918 30 C 10.040930 5.207936 12.127680 2.794162 9.793523 31 C 11.272916 6.619143 13.399375 4.229347 10.874091 32 H 4.832714 4.221108 4.846564 5.693977 5.970461 33 H 3.238967 3.841551 6.110555 4.617333 3.884530 34 H 2.644535 4.519172 5.146460 5.957242 4.136238 35 H 6.343406 4.880604 5.735338 4.918568 6.513545 36 H 6.019884 5.791775 4.337564 6.413337 6.495713 37 H 6.910549 4.657023 5.955681 5.393460 7.551913 38 H 3.704675 5.656241 5.087386 5.588672 3.184517 39 H 4.595906 7.261579 3.369160 7.389754 4.182950 40 H 4.722123 8.516170 2.161388 9.973679 6.026415 41 H 5.584107 9.420611 2.144251 9.811964 5.309035 42 H 1.080325 6.935553 4.875489 8.213527 3.150641 43 H 7.626828 1.079885 9.814512 2.942677 8.520629 44 H 3.135540 8.553139 5.900942 8.605721 1.080410 45 H 9.184285 2.744572 11.344293 2.162199 9.659369 46 H 7.221956 4.025505 8.807297 2.146580 6.913743 47 H 10.899168 5.074822 13.184697 3.404353 11.000430 48 H 9.326884 5.884770 11.093176 3.404988 8.707338 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803840 6.149329 8.073745 7.527797 8.391042 33 H 5.757477 4.828194 6.832101 6.066782 6.965402 34 H 7.023410 6.362484 8.230668 7.672568 8.517312 35 H 6.212371 4.762278 7.163736 5.942843 7.048799 36 H 7.669816 6.423051 8.738879 7.661730 8.736525 37 H 6.492509 5.654675 7.606955 6.901303 7.786418 38 H 6.948157 5.177774 7.789817 6.254113 7.489397 39 H 8.782792 6.971160 9.663793 8.044026 9.336558 40 H 11.150992 10.207363 12.381697 11.535182 12.558726 41 H 11.193708 9.449233 12.122568 10.524492 11.819398 42 H 9.270882 8.448397 10.383506 9.653783 10.558117 43 H 2.929471 4.299333 4.257900 5.300034 5.282888 44 H 9.812723 8.162223 10.524421 8.998345 10.153196 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279783 3.311408 0.000000 34 H 9.881613 2.593497 1.778245 0.000000 35 H 8.298146 3.058454 4.283792 4.731117 0.000000 36 H 10.024226 2.492585 4.743925 4.530579 1.775881 37 H 9.105316 2.474359 4.898114 4.856639 1.774419 38 H 8.656403 4.034875 2.572671 3.479113 3.481534 39 H 10.486963 4.306996 4.508508 4.617253 3.520171 40 H 13.918154 4.511756 6.141409 4.678067 6.461831 41 H 12.964752 5.797300 6.571435 6.157512 5.546196 42 H 11.838344 4.756428 3.632067 2.540608 6.742294 43 H 6.622803 5.156436 4.671913 5.293418 5.938707 44 H 11.138590 6.907503 4.774798 5.187903 7.120410 45 H 4.583630 6.828213 6.012143 7.076298 6.644632 46 H 4.597356 5.589825 4.283199 5.827515 3.960721 47 H 2.675805 8.947587 7.746667 9.088685 8.163807 48 H 2.675811 8.059967 6.517538 8.175629 6.188158 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152552 4.691476 2.393584 0.000000 40 H 4.970554 6.179394 6.022941 4.948347 0.000000 41 H 4.520245 6.286875 4.733702 2.493945 4.298062 42 H 6.245943 7.042913 4.522048 5.254011 4.318805 43 H 6.830355 5.623635 6.644728 8.319409 9.355917 44 H 7.183437 8.308054 3.708364 4.557549 6.825346 45 H 7.949716 6.655160 7.500102 9.294511 11.201759 46 H 5.631580 5.100250 4.219206 5.944302 9.440547 47 H 9.706802 8.492905 8.836082 10.724631 13.291457 48 H 7.932154 7.349025 6.309510 8.009289 11.863947 41 42 43 44 45 41 H 0.000000 42 H 6.041836 0.000000 43 H 10.463814 7.606609 0.000000 44 H 5.539629 4.166563 9.360708 0.000000 45 H 11.637222 9.364684 2.295276 10.334923 0.000000 46 H 8.426103 7.827853 4.765965 7.323198 4.294920 47 H 13.175587 11.237055 4.714674 11.497230 2.454835 48 H 10.460059 10.014718 6.315964 8.904553 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9306697229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8885527703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000575 -0.000003427 -0.000002292 2 9 0.000000368 -0.000002228 -0.000000439 3 9 -0.000000355 0.000002008 0.000000468 4 8 -0.000000238 0.000001698 0.000000622 5 7 0.000000036 -0.000001182 0.000002907 6 7 0.000000135 -0.000000453 -0.000001719 7 7 -0.000000073 0.000000455 0.000004190 8 7 0.000000128 -0.000000601 0.000005615 9 7 -0.000000346 0.000001971 -0.000000523 10 6 -0.000000075 0.000000252 0.000000269 11 6 0.000000050 -0.000000420 -0.000001796 12 6 0.000000400 -0.000001165 0.000001629 13 6 -0.000000103 0.000000652 0.000000147 14 6 -0.000000281 0.000001193 -0.000003079 15 6 0.000000074 -0.000001098 -0.000001788 16 6 0.000000095 -0.000000615 0.000000011 17 6 -0.000000362 0.000002417 0.000000658 18 6 0.000000186 -0.000001429 -0.000001750 19 6 0.000000057 -0.000000138 0.000000069 20 6 -0.000000501 0.000002844 0.000000655 21 6 0.000000696 -0.000001515 0.000004350 22 6 0.000000549 -0.000003376 -0.000002206 23 6 -0.000000263 0.000001585 0.000000352 24 6 0.000000104 -0.000000846 -0.000001575 25 6 0.000000013 0.000000569 0.000005628 26 6 0.000000213 -0.000001724 -0.000001981 27 6 -0.000000177 0.000000779 -0.000000806 28 6 0.000000168 -0.000001147 -0.000001707 29 6 -0.000000371 0.000001643 -0.000000619 30 6 -0.000000124 0.000000653 -0.000000987 31 6 -0.000000163 0.000001298 -0.000000885 32 1 0.000000249 -0.000001449 -0.000002142 33 1 0.000000284 -0.000001501 0.000001745 34 1 0.000000388 -0.000002594 0.000001007 35 1 -0.000000423 0.000002168 -0.000002734 36 1 -0.000000352 0.000001746 -0.000003042 37 1 -0.000000219 0.000000697 -0.000004425 38 1 -0.000000266 0.000001775 0.000001903 39 1 -0.000000576 0.000003361 0.000000790 40 1 0.000000191 -0.000001162 -0.000000190 41 1 -0.000000721 0.000004217 0.000000945 42 1 0.000000536 -0.000002884 0.000003717 43 1 0.000000699 -0.000004369 -0.000002327 44 1 -0.000000153 0.000001628 0.000006545 45 1 0.000000475 -0.000003066 -0.000002617 46 1 -0.000000294 0.000001670 -0.000000451 47 1 0.000000276 -0.000001834 -0.000002145 48 1 -0.000000508 0.000002942 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006545 RMS 0.000001809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000046 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -1.64D-11 DEPred=-1.88D-11 R= 8.71D-01 Trust test= 8.71D-01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.28999087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410512D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 -0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 -0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 -0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.101904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701344 2.596188 2 9 0 -3.549685 -0.999795 1.766537 3 9 0 -6.991866 -0.956854 -1.398962 4 8 0 -0.814832 0.236471 -1.265656 5 7 0 -2.119173 2.019125 0.700674 6 7 0 1.555768 -1.052696 0.249863 7 7 0 -1.848920 2.725758 -0.421599 8 7 0 -3.658750 3.572146 0.623500 9 7 0 8.633140 0.990351 -1.670464 10 6 0 -1.514147 -0.222374 -0.134592 11 6 0 -0.878719 -1.580863 0.288814 12 6 0 -1.367170 0.817513 1.004015 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818952 -2.561864 -0.886566 15 6 0 0.489496 -1.408413 0.897812 16 6 0 -3.943043 -0.806076 0.487347 17 6 0 -3.470916 -0.247503 -1.767019 18 6 0 2.659020 -0.984281 1.074835 19 6 0 -5.286140 -0.988386 0.208174 20 6 0 -4.810076 -0.419804 -2.100270 21 6 0 -3.203769 2.529757 1.300516 22 6 0 2.417582 -1.300401 2.383230 23 6 0 -5.695401 -0.787342 -1.100639 24 6 0 3.954069 -0.573988 0.498437 25 6 0 -2.799256 3.644582 -0.421981 26 6 0 5.152258 -0.726580 1.207343 27 6 0 3.990497 -0.017013 -0.785789 28 6 0 6.357685 -0.323872 0.655584 29 6 0 5.190529 0.387196 -1.349118 30 6 0 6.379742 0.236139 -0.627240 31 6 0 7.625939 0.652966 -1.204307 32 1 0 -1.530212 -1.997646 1.061670 33 1 0 -0.313017 1.081597 1.107502 34 1 0 -1.735186 0.429377 1.952606 35 1 0 -0.160322 -2.178877 -1.666827 36 1 0 -1.815105 -2.714648 -1.308504 37 1 0 -0.436402 -3.527083 -0.546700 38 1 0 -1.012706 1.183279 -1.366112 39 1 0 -2.758109 0.033304 -2.532455 40 1 0 -5.983043 -1.274834 0.985316 41 1 0 -5.163981 -0.273353 -3.113404 42 1 0 -3.613117 2.120641 2.212744 43 1 0 3.102497 -1.307229 3.218093 44 1 0 -2.866886 4.390550 -1.200598 45 1 0 5.152772 -1.174216 2.194887 46 1 0 3.064211 0.097129 -1.336109 47 1 0 7.280693 -0.446809 1.210487 48 1 0 5.210185 0.820102 -2.342800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073738 3.506608 6.083425 2.957298 0.000000 6 N 2.560114 5.326233 8.705738 3.094915 4.810873 7 N 5.960649 4.643305 6.400529 2.824592 1.353463 8 N 7.159235 4.713922 5.975940 4.773207 2.188179 9 N 9.348038 12.813855 15.748211 9.486642 11.058612 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107308 6.372484 2.392313 3.829917 12 C 3.663065 2.940649 6.368664 2.407092 1.449619 13 C 5.014798 2.369919 4.133587 2.419612 2.855133 14 C 3.920868 4.115327 6.398709 2.823899 5.019498 15 C 1.745048 4.151703 7.838996 3.014550 4.311848 16 C 5.234238 1.352251 3.588345 3.734385 3.369535 17 C 6.251303 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247137 9.962933 4.363002 5.656109 19 C 6.542567 2.333216 2.343797 4.864672 4.395151 20 C 7.400016 4.108183 2.353820 4.133914 4.586351 21 C 5.942866 3.576950 5.813202 4.189441 1.340487 22 C 1.715562 6.006575 10.146956 5.111247 5.867912 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981616 7.622054 11.115764 5.148911 6.606769 25 C 7.097832 5.188736 6.301245 4.032982 2.089253 26 C 4.705642 8.724171 12.422785 6.530647 7.789050 27 C 4.968936 8.020884 11.039547 4.835878 6.609349 28 C 6.079628 9.992351 13.521552 7.446486 8.794816 29 C 6.287198 9.382025 12.256415 6.007832 7.765087 30 C 6.759446 10.288402 13.446884 7.222844 8.784870 31 C 8.190483 11.681271 14.707469 8.451263 10.023100 32 H 2.775281 2.360258 6.080101 3.304466 4.075738 33 H 3.334538 3.904169 7.419210 2.568645 2.075251 34 H 3.346042 2.317231 6.386496 3.352831 2.059631 35 H 4.387960 4.966488 6.945149 2.534409 5.202440 36 H 4.787584 3.924967 5.467804 3.116326 5.151491 37 H 3.827540 4.629339 7.092710 3.850252 5.928581 38 H 5.212930 4.584273 6.350717 0.972466 2.488877 39 H 6.458440 4.491683 4.493320 2.328600 3.847707 40 H 6.948980 2.570443 2.608375 5.836207 5.085339 41 H 8.352834 5.191097 2.597624 4.752809 5.391985 42 H 5.822935 3.152815 5.825062 4.845592 2.128035 43 H 2.452448 6.815648 11.105680 6.150812 6.683402 44 H 8.043888 6.190793 6.756445 4.633738 3.130106 45 H 4.439305 8.714738 12.667092 7.041143 8.081539 46 H 4.898185 7.387373 10.111356 3.882185 5.891521 47 H 6.780267 10.858733 14.518103 8.493273 9.731301 48 H 7.108246 9.845506 12.366829 6.148308 8.026199 6 7 8 9 10 6 N 0.000000 7 N 5.130251 0.000000 8 N 6.979969 2.254793 0.000000 9 N 7.612548 10.697891 12.767869 0.000000 10 C 3.203376 2.980928 4.424071 10.334265 0.000000 11 C 2.491426 4.471349 5.864647 10.046162 1.558375 12 C 3.551056 2.430197 3.603350 10.353208 1.548997 13 C 4.652163 3.361869 4.203292 11.780229 1.536037 14 C 3.034527 5.407030 6.926098 10.127920 2.553815 15 C 1.297424 4.929544 6.487616 8.869557 2.546985 16 C 5.509460 4.205399 4.389554 12.885794 2.574307 17 C 5.475737 3.644353 4.509943 12.167570 2.548410 18 C 1.379284 6.027041 7.802496 6.864833 4.411183 19 C 6.842337 5.099604 4.859973 14.184182 3.864220 20 C 6.815251 4.634753 4.967911 13.523805 3.842657 21 C 6.049052 2.199935 1.323606 12.300768 3.533919 22 C 2.314160 6.502312 7.984996 7.766154 4.791665 23 C 7.380632 5.253416 5.111334 14.449636 4.328432 24 C 2.458210 6.738655 8.669549 5.389340 5.515953 25 C 6.440655 1.321884 1.355362 11.802683 4.085027 26 C 3.736021 7.974244 9.821088 4.831787 6.818794 27 C 2.841324 6.461751 8.566163 4.832345 5.546831 28 C 4.873828 8.820937 10.747510 3.509326 7.912043 29 C 4.223921 7.475493 9.609623 3.509791 6.841003 30 C 5.069628 8.599498 10.651977 2.595179 7.922526 31 C 6.470770 9.730470 11.798588 1.159993 9.244007 32 H 3.327948 4.961069 5.978733 10.940128 2.140769 33 H 2.963631 2.720370 4.198931 9.367985 2.164683 34 H 3.990771 3.305019 3.917093 10.997432 2.197734 35 H 2.808372 5.334548 7.110476 9.347138 2.829928 36 H 4.068584 5.512328 6.830479 11.091611 2.771295 37 H 3.275034 6.411620 7.883650 10.194441 3.500352 38 H 3.769353 1.992636 4.082498 9.652575 1.934928 39 H 5.246925 3.540007 4.826449 11.463835 2.713404 40 H 7.577856 5.922425 5.387621 15.027209 4.725769 41 H 7.554732 5.218248 5.569384 13.929809 4.711392 42 H 6.374978 3.227743 2.152822 12.896808 3.924970 43 H 3.356717 7.350433 8.732392 7.730774 5.807823 44 H 7.161887 2.101101 2.150388 12.001363 4.923956 45 H 4.091005 8.430865 10.131146 5.633759 7.126028 46 H 2.472408 5.646669 7.817545 5.650009 4.744163 47 H 5.836494 9.801975 11.669103 3.492051 8.899934 48 H 4.856340 7.559993 9.748368 3.492512 7.153990 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838017 4.492071 17 C 3.567041 3.638493 1.394848 3.628274 4.912627 18 C 3.672783 4.411540 5.890142 4.293268 2.217670 19 C 4.447796 4.387819 2.448942 4.861075 5.831809 20 C 4.744613 4.798034 2.438513 4.689410 6.168574 21 C 4.829761 2.528396 3.456394 6.032851 5.414015 22 C 3.915461 4.551059 6.181980 4.770535 2.436318 23 C 5.075499 5.073333 2.792495 5.193700 6.529357 24 C 4.941010 5.523357 7.021049 5.352720 3.585949 25 C 5.612394 3.475148 4.082739 6.531265 6.171750 26 C 6.160046 6.702873 8.326526 6.588480 4.722504 27 C 5.225865 5.710029 7.008852 5.442171 4.126441 28 C 7.353917 7.816493 9.424265 7.674044 5.972482 29 C 6.587248 6.980388 8.277328 6.710050 5.511135 30 C 7.538296 7.938113 9.403700 7.727694 6.302803 31 C 8.919002 9.261737 10.705431 9.041696 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184147 2.624528 34 H 2.746416 1.088995 2.863250 4.224678 3.072340 35 H 2.167545 4.191448 3.541564 1.090542 2.755586 36 H 2.171109 4.245533 2.704408 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424238 2.713671 3.780688 3.754841 39 H 3.754624 3.880246 2.130405 3.633755 4.938848 40 H 5.160706 5.067992 3.424296 5.641650 6.474509 41 H 5.625669 5.706041 3.422494 5.392158 7.024246 42 H 4.987943 2.864166 3.752782 6.272076 5.569085 43 H 4.950316 5.421679 7.181546 5.813785 3.495956 44 H 6.467529 4.458257 4.880718 7.254565 7.021153 45 H 6.338561 6.920607 8.607334 6.861662 4.845966 46 H 4.582873 5.062832 6.147752 4.727715 3.726421 47 H 8.289244 8.742236 10.415550 8.629910 6.866062 48 H 7.054415 7.379890 8.513117 7.064616 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796697 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512200 4.146603 6.838983 4.231644 4.779695 22 C 6.655545 7.280629 1.367524 8.010964 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769767 1.475712 9.254049 9.142608 25 C 4.684387 4.172359 7.311608 5.295854 4.835213 26 C 9.124101 9.134301 2.510020 10.489376 10.501547 27 C 8.073696 7.529185 2.484021 9.380166 8.907311 28 C 10.313381 10.123055 3.780481 11.671350 11.503166 29 C 9.392478 8.694717 3.763646 10.680728 10.061191 30 C 10.434961 9.928165 4.269690 11.759684 11.305401 31 C 11.782693 11.147541 5.704853 13.092399 12.514313 32 H 2.751626 3.851079 4.310075 3.981715 4.821303 33 H 4.138235 4.472326 3.619658 5.461279 5.724294 34 H 2.923690 4.160112 4.698719 4.202662 5.157699 35 H 4.564431 3.834094 4.110044 5.586314 4.990233 36 H 3.375775 3.006451 5.356517 4.162737 3.855263 37 H 4.557375 4.631748 4.321673 5.525828 5.585497 38 H 3.997464 2.872396 4.913056 5.045467 4.186750 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413432 4.633233 7.090493 4.059970 5.146714 43 H 7.572831 8.317699 2.212357 8.917987 9.575036 44 H 5.568859 4.711393 8.037539 6.063858 5.265444 45 H 9.262023 9.535380 2.740326 10.627908 10.875470 46 H 7.296738 6.558379 2.673252 8.561046 7.928149 47 H 11.252745 11.158063 4.654797 12.618369 12.535890 48 H 9.717807 8.765433 4.630817 10.952211 10.099594 21 22 23 24 25 21 C 0.000000 22 C 6.887813 0.000000 23 C 4.793425 8.844268 0.000000 24 C 7.842908 2.537896 9.783396 0.000000 25 C 2.091282 7.716052 5.337619 8.015666 0.000000 26 C 8.968589 3.031573 11.090635 1.400532 9.218911 27 C 7.911774 3.763487 9.721583 1.400280 7.722719 28 C 9.999027 4.411665 12.189176 2.421699 10.037896 29 C 9.059545 4.946478 10.951929 2.422017 8.677950 30 C 10.040947 5.207936 12.127683 2.794162 9.793550 31 C 11.272934 6.619143 13.399378 4.229348 10.874120 32 H 4.832724 4.221107 4.846568 5.693976 5.970463 33 H 3.238961 3.841558 6.110555 4.617353 3.884533 34 H 2.644533 4.519186 5.146457 5.957262 4.136237 35 H 6.343417 4.880602 5.735333 4.918562 6.513547 36 H 6.019897 5.791773 4.337559 6.413332 6.495713 37 H 6.910560 4.657019 5.955678 5.393451 7.551914 38 H 3.704681 5.656245 5.087382 5.588684 3.184518 39 H 4.595929 7.261577 3.369160 7.389752 4.182957 40 H 4.722143 8.516179 2.161388 9.973686 6.026412 41 H 5.584134 9.420611 2.144251 9.811963 5.309040 42 H 1.080325 6.935555 4.875529 8.213536 3.150641 43 H 7.626831 1.079885 9.814517 2.942677 8.520637 44 H 3.135540 8.553148 5.900937 8.605741 1.080410 45 H 9.184285 2.744569 11.344295 2.162199 9.659377 46 H 7.221983 4.025507 8.807301 2.146580 6.913776 47 H 10.899174 5.074820 13.184699 3.404353 11.000446 48 H 9.326912 5.884771 11.093180 3.404988 8.707375 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073744 7.527797 8.391042 33 H 5.757491 4.828223 6.832119 6.066811 6.965426 34 H 7.023427 6.362509 8.230687 7.672593 8.517335 35 H 6.212369 4.762267 7.163732 5.942833 7.048792 36 H 7.669813 6.423043 8.738876 7.661722 8.736519 37 H 6.492503 5.654661 7.606948 6.901289 7.786407 38 H 6.948166 5.177791 7.789829 6.254132 7.489412 39 H 8.782790 6.971159 9.663792 8.044026 9.336557 40 H 11.150999 10.207371 12.381705 11.535190 12.558735 41 H 11.193706 9.449232 12.122567 10.524491 11.819397 42 H 9.270884 8.448415 10.383511 9.653801 10.558129 43 H 2.929469 4.299334 4.257898 5.300035 5.282888 44 H 9.812739 8.162253 10.524443 8.998379 10.153226 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279807 3.311405 0.000000 34 H 9.881637 2.593496 1.778245 0.000000 35 H 8.298139 3.058454 4.283796 4.731119 0.000000 36 H 10.024220 2.492585 4.743926 4.530576 1.775881 37 H 9.105305 2.474359 4.898116 4.856639 1.774419 38 H 8.656420 4.034876 2.572678 3.479114 3.481534 39 H 10.486963 4.306997 4.508512 4.617252 3.520164 40 H 13.918162 4.511761 6.141407 4.678063 6.461829 41 H 12.964751 5.797302 6.571438 6.157510 5.546189 42 H 11.838357 4.756444 3.632056 2.540605 6.742309 43 H 6.622803 5.156435 4.671918 5.293433 5.938704 44 H 11.138622 6.907503 4.774803 5.187903 7.120409 45 H 4.583631 6.828213 6.012150 7.076310 6.644633 46 H 4.597356 5.589825 4.283233 5.827542 3.960706 47 H 2.675805 8.947586 7.746681 9.088703 8.163805 48 H 2.675812 8.059967 6.517571 8.175656 6.188146 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815711 0.000000 39 H 3.152547 4.691470 2.393581 0.000000 40 H 4.970552 6.179395 6.022938 4.948347 0.000000 41 H 4.520239 6.286870 4.733698 2.493945 4.298062 42 H 6.245964 7.042928 4.522056 5.254040 4.318840 43 H 6.830352 5.623631 6.644732 8.319407 9.355927 44 H 7.183434 8.308053 3.708364 4.557551 6.825338 45 H 7.949716 6.655159 7.500108 9.294509 11.201765 46 H 5.631569 5.100232 4.219227 5.944302 9.440556 47 H 9.706799 8.492900 8.836092 10.724629 13.291464 48 H 7.932145 7.349009 6.309532 8.009290 11.863956 41 42 43 44 45 41 H 0.000000 42 H 6.041874 0.000000 43 H 10.463815 7.606609 0.000000 44 H 5.539627 4.166563 9.360718 0.000000 45 H 11.637220 9.364679 2.295271 10.334933 0.000000 46 H 8.426101 7.827878 4.765967 7.323232 4.294920 47 H 13.175585 11.237056 4.714672 11.497249 2.454835 48 H 10.460057 10.014741 6.315966 8.904594 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296164703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874995757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3122 610. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000505 -0.000003476 -0.000002325 2 9 0.000000377 -0.000002276 -0.000000409 3 9 -0.000000368 0.000002002 0.000000450 4 8 -0.000000297 0.000001650 0.000000664 5 7 0.000000085 -0.000000905 0.000003372 6 7 -0.000000089 -0.000000372 -0.000001503 7 7 0.000000097 0.000000584 0.000004197 8 7 0.000000313 -0.000000956 0.000005642 9 7 -0.000000419 0.000001885 -0.000000542 10 6 -0.000000050 0.000000149 0.000000127 11 6 0.000000032 -0.000000337 -0.000001747 12 6 0.000000272 -0.000001280 0.000001473 13 6 -0.000000189 0.000000647 0.000000319 14 6 -0.000000271 0.000001153 -0.000003080 15 6 0.000000291 -0.000001299 -0.000001928 16 6 0.000000162 -0.000000504 -0.000000103 17 6 -0.000000359 0.000002399 0.000000649 18 6 0.000000257 -0.000001545 -0.000001890 19 6 0.000000085 -0.000000162 0.000000034 20 6 -0.000000497 0.000002880 0.000000636 21 6 0.000000432 -0.000001653 0.000004157 22 6 0.000000518 -0.000003235 -0.000002110 23 6 -0.000000257 0.000001571 0.000000445 24 6 0.000000118 -0.000000792 -0.000001531 25 6 -0.000000083 0.000000783 0.000005513 26 6 0.000000299 -0.000001762 -0.000002055 27 6 -0.000000150 0.000000917 -0.000000836 28 6 0.000000122 -0.000001051 -0.000001831 29 6 -0.000000264 0.000001595 -0.000000514 30 6 -0.000000217 0.000000581 -0.000000996 31 6 -0.000000141 0.000001406 -0.000000797 32 1 0.000000202 -0.000001402 -0.000002173 33 1 0.000000272 -0.000001471 0.000001625 34 1 0.000000465 -0.000002567 0.000001054 35 1 -0.000000444 0.000002160 -0.000002702 36 1 -0.000000365 0.000001731 -0.000003046 37 1 -0.000000209 0.000000694 -0.000004441 38 1 -0.000000277 0.000001780 0.000001912 39 1 -0.000000574 0.000003377 0.000000767 40 1 0.000000192 -0.000001165 -0.000000192 41 1 -0.000000713 0.000004216 0.000000928 42 1 0.000000570 -0.000002851 0.000003705 43 1 0.000000735 -0.000004348 -0.000002279 44 1 -0.000000133 0.000001632 0.000006563 45 1 0.000000492 -0.000003098 -0.000002608 46 1 -0.000000306 0.000001645 -0.000000459 47 1 0.000000286 -0.000001854 -0.000002149 48 1 -0.000000505 0.000002925 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006563 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000042 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 1.09D-11 DEPred=-1.10D-11 R=-9.90D-01 Trust test=-9.90D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.06144978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410523D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 -0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94510 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 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D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 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=-5.394815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701347 2.596192 2 9 0 -3.549685 -0.999800 1.766537 3 9 0 -6.991866 -0.956843 -1.398961 4 8 0 -0.814830 0.236464 -1.265654 5 7 0 -2.119167 2.019124 0.700672 6 7 0 1.555767 -1.052700 0.249865 7 7 0 -1.848901 2.725761 -0.421595 8 7 0 -3.658748 3.572140 0.623481 9 7 0 8.633131 0.990365 -1.670467 10 6 0 -1.514145 -0.222378 -0.134590 11 6 0 -0.878720 -1.580867 0.288820 12 6 0 -1.367169 0.817510 1.004016 13 6 0 -2.998761 -0.433026 -0.467689 14 6 0 -0.818956 -2.561872 -0.886558 15 6 0 0.489496 -1.408418 0.897816 16 6 0 -3.943043 -0.806077 0.487348 17 6 0 -3.470914 -0.247501 -1.767017 18 6 0 2.659020 -0.984283 1.074836 19 6 0 -5.286140 -0.988383 0.208174 20 6 0 -4.810074 -0.419798 -2.100269 21 6 0 -3.203773 2.529751 1.300500 22 6 0 2.417582 -1.300402 2.383232 23 6 0 -5.695401 -0.787335 -1.100638 24 6 0 3.954067 -0.573988 0.498437 25 6 0 -2.799240 3.644582 -0.421988 26 6 0 5.152258 -0.726588 1.207337 27 6 0 3.990491 -0.017001 -0.785784 28 6 0 6.357684 -0.323876 0.655577 29 6 0 5.190521 0.387211 -1.349114 30 6 0 6.379736 0.236146 -0.627242 31 6 0 7.625931 0.652978 -1.204310 32 1 0 -1.530213 -1.997648 1.061677 33 1 0 -0.313016 1.081592 1.107506 34 1 0 -1.735188 0.429376 1.952607 35 1 0 -0.160325 -2.178888 -1.666821 36 1 0 -1.815109 -2.714655 -1.308496 37 1 0 -0.436408 -3.527090 -0.546690 38 1 0 -1.012698 1.183273 -1.366108 39 1 0 -2.758106 0.033306 -2.532452 40 1 0 -5.983043 -1.274832 0.985316 41 1 0 -5.163980 -0.273344 -3.113402 42 1 0 -3.613133 2.120631 2.212721 43 1 0 3.102498 -1.307227 3.218094 44 1 0 -2.866860 4.390552 -1.200604 45 1 0 5.152775 -1.174234 2.194876 46 1 0 3.064203 0.097147 -1.336100 47 1 0 7.280694 -0.446820 1.210475 48 1 0 5.210174 0.820126 -2.342793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447618 0.000000 3 F 8.755358 4.676626 0.000000 4 O 4.599900 4.266376 6.292657 0.000000 5 N 5.073739 3.506615 6.083423 2.957297 0.000000 6 N 2.560114 5.326231 8.705737 3.094910 4.810870 7 N 5.960645 4.643317 6.400540 2.824594 1.353464 8 N 7.159239 4.713926 5.975922 4.773199 2.188179 9 N 9.348038 12.813851 15.748203 9.486633 11.058597 10 C 3.851068 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372485 2.392313 3.829917 12 C 3.663066 2.940651 6.368662 2.407092 1.449619 13 C 5.014799 2.369919 4.133587 2.419611 2.855134 14 C 3.920868 4.115321 6.398711 2.823901 5.019499 15 C 1.745048 4.151702 7.838998 3.014549 4.311848 16 C 5.234240 1.352251 3.588345 3.734384 3.369538 17 C 6.251305 3.613608 3.610504 2.745973 3.613073 18 C 2.534346 6.247136 9.962933 4.362997 5.656105 19 C 6.542570 2.333216 2.343797 4.864672 4.395153 20 C 7.400019 4.108183 2.353820 4.133913 4.586348 21 C 5.942872 3.576950 5.813182 4.189434 1.340487 22 C 1.715562 6.006576 10.146957 5.111244 5.867909 23 C 7.497683 3.587469 1.341101 4.989526 4.889824 24 C 3.981616 7.622053 11.115761 5.148905 6.606761 25 C 7.097831 5.188747 6.301247 4.032979 2.089253 26 C 4.705643 8.724171 12.422784 6.530642 7.789048 27 C 4.968935 8.020879 11.039541 4.835869 6.609333 28 C 6.079628 9.992351 13.521549 7.446480 8.794810 29 C 6.287198 9.382019 12.256408 6.007822 7.765069 30 C 6.759445 10.288399 13.446878 7.222835 8.784858 31 C 8.190483 11.681268 14.707462 8.451254 10.023086 32 H 2.775281 2.360253 6.080104 3.304466 4.075738 33 H 3.334536 3.904170 7.419208 2.568647 2.075250 34 H 3.346046 2.317232 6.386492 3.352831 2.059631 35 H 4.387960 4.966483 6.945149 2.534411 5.202440 36 H 4.787584 3.924959 5.467806 3.116328 5.151491 37 H 3.827540 4.629332 7.092713 3.850254 5.928581 38 H 5.212926 4.584275 6.350720 0.972466 2.488875 39 H 6.458442 4.491682 4.493320 2.328600 3.847702 40 H 6.948984 2.570443 2.608375 5.836207 5.085342 41 H 8.352837 5.191097 2.597624 4.752808 5.391980 42 H 5.822944 3.152807 5.825027 4.845583 2.128035 43 H 2.452448 6.815649 11.105682 6.150808 6.683398 44 H 8.043885 6.190805 6.756453 4.633736 3.130107 45 H 4.439307 8.714742 12.667093 7.041140 8.081542 46 H 4.898183 7.387365 10.111349 3.882173 5.891499 47 H 6.780268 10.858734 14.518101 8.493268 9.731298 48 H 7.108245 9.845499 12.366820 6.148297 8.026176 6 7 8 9 10 6 N 0.000000 7 N 5.130242 0.000000 8 N 6.979964 2.254793 0.000000 9 N 7.612547 10.697863 12.767852 0.000000 10 C 3.203373 2.980932 4.424066 10.334258 0.000000 11 C 2.491426 4.471352 5.864643 10.046161 1.558375 12 C 3.551054 2.430196 3.603349 10.353200 1.548997 13 C 4.652161 3.361879 4.203283 11.780222 1.536037 14 C 3.034529 5.407035 6.926091 10.127924 2.553816 15 C 1.297424 4.929541 6.487615 8.869556 2.546984 16 C 5.509458 4.205412 4.389549 12.885788 2.574306 17 C 5.475735 3.644362 4.509925 12.167561 2.548410 18 C 1.379284 6.027029 7.802493 6.864833 4.411181 19 C 6.842336 5.099616 4.859964 14.184176 3.864219 20 C 6.815250 4.634763 4.967890 13.523796 3.842657 21 C 6.049051 2.199935 1.323606 12.300759 3.533913 22 C 2.314160 6.502301 7.984997 7.766153 4.791664 23 C 7.380631 5.253428 5.111317 14.449628 4.328432 24 C 2.458210 6.738637 8.669542 5.389340 5.515949 25 C 6.440647 1.321884 1.355362 11.802656 4.085027 26 C 3.736021 7.974231 9.821088 4.831787 6.818792 27 C 2.841324 6.461724 8.566144 4.832345 5.546824 28 C 4.873828 8.820920 10.747506 3.509326 7.912039 29 C 4.223922 7.475464 9.609603 3.509791 6.840995 30 C 5.069627 8.599473 10.651964 2.595179 7.922520 31 C 6.470770 9.730443 11.798573 1.159993 9.244001 32 H 3.327948 4.961073 5.978730 10.940128 2.140769 33 H 2.963629 2.720365 4.198933 9.367977 2.164683 34 H 3.990772 3.305019 3.917094 10.997428 2.197734 35 H 2.808373 5.334553 7.110469 9.347142 2.829928 36 H 4.068585 5.512337 6.830470 11.091615 2.771295 37 H 3.275037 6.411624 7.883644 10.194450 3.500352 38 H 3.769345 1.992638 4.082491 9.652557 1.934928 39 H 5.246923 3.540012 4.826429 11.463825 2.713404 40 H 7.577855 5.922438 5.387616 15.027204 4.725769 41 H 7.554731 5.218256 5.569359 13.929799 4.711392 42 H 6.374979 3.227742 2.152822 12.896807 3.924960 43 H 3.356717 7.350421 8.732393 7.730774 5.807821 44 H 7.161877 2.101101 2.150388 12.001327 4.923957 45 H 4.091003 8.430857 10.131155 5.633759 7.126028 46 H 2.472410 5.646637 7.817519 5.650009 4.744154 47 H 5.836493 9.801960 11.669104 3.492050 8.899931 48 H 4.856340 7.559959 9.748340 3.492512 7.153981 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838014 4.492071 17 C 3.567043 3.638491 1.394848 3.628278 4.912627 18 C 3.672783 4.411538 5.890140 4.293270 2.217670 19 C 4.447796 4.387818 2.448942 4.861073 5.831810 20 C 4.744615 4.798032 2.438513 4.689414 6.168576 21 C 4.829757 2.528396 3.456381 6.032843 5.414016 22 C 3.915461 4.551058 6.181979 4.770536 2.436318 23 C 5.075500 5.073331 2.792495 5.193701 6.529358 24 C 4.941009 5.523353 7.021046 5.352723 3.585949 25 C 5.612394 3.475148 4.082742 6.531265 6.171748 26 C 6.160046 6.702873 8.326524 6.588479 4.722504 27 C 5.225865 5.710019 7.008845 5.442178 4.126441 28 C 7.353916 7.816491 9.424261 7.674045 5.972482 29 C 6.587249 6.980378 8.277320 6.710057 5.511135 30 C 7.538295 7.938106 9.403694 7.727698 6.302803 31 C 8.919002 9.261729 10.705424 9.041700 7.719909 32 H 1.093369 2.820465 2.635077 2.149385 2.110277 33 H 2.842351 1.091645 3.462446 4.184148 2.624527 34 H 2.746416 1.088995 2.863248 4.224678 3.072342 35 H 2.167545 4.191449 3.541563 1.090542 2.755586 36 H 2.171109 4.245533 2.704407 1.092564 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424237 2.713674 3.780690 3.754837 39 H 3.754627 3.880244 2.130405 3.633761 4.938849 40 H 5.160706 5.067992 3.424296 5.641647 6.474509 41 H 5.625672 5.706038 3.422494 5.392163 7.024247 42 H 4.987936 2.864166 3.752761 6.272064 5.569087 43 H 4.950316 5.421677 7.181545 5.813786 3.495957 44 H 6.467529 4.458257 4.880724 7.254567 7.021150 45 H 6.338560 6.920612 8.607333 6.861658 4.845965 46 H 4.582874 5.062817 6.147743 4.727726 3.726422 47 H 8.289243 8.742236 10.415547 8.629909 6.866061 48 H 7.054416 7.379876 8.513108 7.064626 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630545 6.796695 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135558 2.424631 0.000000 21 C 3.512191 4.146583 6.838984 4.231630 4.779672 22 C 6.655546 7.280628 1.367524 8.010965 8.550805 23 C 2.364912 2.384077 8.635266 1.385968 1.384972 24 C 7.900527 7.769763 1.475712 9.254047 9.142604 25 C 4.684394 4.172357 7.311599 5.295861 4.835211 26 C 9.124100 9.134298 2.510020 10.489376 10.501545 27 C 8.073690 7.529177 2.484021 9.380161 8.907304 28 C 10.313380 10.123050 3.780481 11.671348 11.503161 29 C 9.392471 8.694708 3.763646 10.680722 10.061183 30 C 10.434956 9.928157 4.269690 11.759679 11.305394 31 C 11.782687 11.147532 5.704852 13.092393 12.514305 32 H 2.751625 3.851083 4.310076 3.981716 4.821306 33 H 4.138235 4.472325 3.619655 5.461278 5.724293 34 H 2.923688 4.160109 4.698720 4.202659 5.157696 35 H 4.564428 3.834096 4.110045 5.586312 4.990234 36 H 3.375770 3.006456 5.356518 4.162734 3.855268 37 H 4.557372 4.631752 4.321676 5.525826 5.585502 38 H 3.997467 2.872398 4.913046 5.045470 4.186753 39 H 3.350795 1.082977 6.587357 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902027 3.399864 1.083115 42 H 3.413411 4.633206 7.090499 4.059942 5.146681 43 H 7.572832 8.317698 2.212357 8.917989 9.575036 44 H 5.568869 4.711395 8.037526 6.063870 5.265448 45 H 9.262025 9.535379 2.740326 10.627910 10.875468 46 H 7.296730 6.558370 2.673252 8.561038 7.928141 47 H 11.252744 11.158058 4.654798 12.618368 12.535886 48 H 9.717799 8.765422 4.630817 10.952202 10.099584 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793405 8.844269 0.000000 24 C 7.842906 2.537896 9.783393 0.000000 25 C 2.091282 7.716045 5.337622 8.015651 0.000000 26 C 8.968594 3.031574 11.090633 1.400532 9.218901 27 C 7.911762 3.763486 9.721577 1.400280 7.722693 28 C 9.999029 4.411666 12.189173 2.421699 10.037882 29 C 9.059531 4.946477 10.951922 2.422017 8.677920 30 C 10.040940 5.207936 12.127677 2.794162 9.793527 31 C 11.272926 6.619143 13.399371 4.229347 10.874094 32 H 4.832719 4.221108 4.846571 5.693977 5.970464 33 H 3.238965 3.841554 6.110553 4.617348 3.884531 34 H 2.644535 4.519189 5.146453 5.957262 4.136238 35 H 6.343410 4.880602 5.735333 4.918564 6.513546 36 H 6.019887 5.791774 4.337561 6.413334 6.495714 37 H 6.910553 4.657021 5.955680 5.393456 7.551914 38 H 3.704675 5.656237 5.087385 5.588671 3.184515 39 H 4.595909 7.261576 3.369160 7.389747 4.182950 40 H 4.722132 8.516181 2.161388 9.973685 6.026420 41 H 5.584110 9.420611 2.144251 9.811959 5.309035 42 H 1.080325 6.935565 4.875496 8.213541 3.150641 43 H 7.626836 1.079885 9.814519 2.942677 8.520630 44 H 3.135540 8.553138 5.900945 8.605721 1.080410 45 H 9.184297 2.744572 11.344295 2.162199 9.659374 46 H 7.221963 4.025505 8.807293 2.146580 6.913744 47 H 10.899180 5.074822 13.184697 3.404353 11.000435 48 H 9.326891 5.884770 11.093171 3.404988 8.707339 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803839 6.149329 8.073745 7.527797 8.391042 33 H 5.757490 4.828212 6.832117 6.066800 6.965419 34 H 7.023431 6.362503 8.230690 7.672586 8.517333 35 H 6.212367 4.762275 7.163732 5.942841 7.048796 36 H 7.669813 6.423049 8.738876 7.661728 8.736522 37 H 6.492504 5.654673 7.606951 6.901301 7.786415 38 H 6.948156 5.177773 7.789816 6.254112 7.489396 39 H 8.782786 6.971151 9.663785 8.044017 9.336549 40 H 11.151000 10.207366 12.381704 11.535185 12.558731 41 H 11.193702 9.449225 12.122561 10.524482 11.819389 42 H 9.270897 8.448408 10.383521 9.653794 10.558130 43 H 2.929471 4.299332 4.257900 5.300033 5.282888 44 H 9.812724 8.162222 10.524422 8.998343 10.153196 45 H 1.084261 3.402121 2.131750 3.872906 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279800 3.311402 0.000000 34 H 9.881633 2.593494 1.778245 0.000000 35 H 8.298143 3.058454 4.283799 4.731119 0.000000 36 H 10.024223 2.492585 4.743927 4.530575 1.775881 37 H 9.105314 2.474358 4.898116 4.856639 1.774419 38 H 8.656403 4.034875 2.572676 3.479113 3.481536 39 H 10.486954 4.307001 4.508511 4.617249 3.520168 40 H 13.918157 4.511761 6.141407 4.678061 6.461826 41 H 12.964742 5.797307 6.571436 6.157506 5.546192 42 H 11.838356 4.756435 3.632062 2.540607 6.742299 43 H 6.622802 5.156436 4.671913 5.293435 5.938705 44 H 11.138589 6.907506 4.774800 5.187903 7.120410 45 H 4.583631 6.828213 6.012154 7.076319 6.644628 46 H 4.597356 5.589826 4.283217 5.827531 3.960719 47 H 2.675805 8.947586 7.746681 9.088708 8.163802 48 H 2.675812 8.059967 6.517557 8.175646 6.188157 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815712 0.000000 39 H 3.152555 4.691477 2.393582 0.000000 40 H 4.970547 6.179392 6.022941 4.948347 0.000000 41 H 4.520246 6.286876 4.733700 2.493945 4.298062 42 H 6.245947 7.042918 4.522049 5.254015 4.318815 43 H 6.830354 5.623633 6.644723 8.319405 9.355929 44 H 7.183439 8.308054 3.708362 4.557548 6.825351 45 H 7.949712 6.655155 7.500101 9.294506 11.201768 46 H 5.631578 5.100248 4.219205 5.944293 9.440549 47 H 9.706798 8.492900 8.836081 10.724623 13.291465 48 H 7.932153 7.349024 6.309510 8.009279 11.863948 41 42 43 44 45 41 H 0.000000 42 H 6.041840 0.000000 43 H 10.463815 7.606621 0.000000 44 H 5.539628 4.166564 9.360706 0.000000 45 H 11.637218 9.364700 2.295277 10.334926 0.000000 46 H 8.426094 7.827862 4.765964 7.323196 4.294920 47 H 13.175580 11.237071 4.714674 11.497231 2.454835 48 H 10.460047 10.014727 6.315963 8.904550 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9301834175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8880664919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 814 242. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000565 -0.000003460 -0.000002320 2 9 0.000000388 -0.000002254 -0.000000270 3 9 -0.000000323 0.000001984 0.000000465 4 8 -0.000000204 0.000001650 0.000000681 5 7 0.000000181 -0.000000818 0.000002960 6 7 0.000000155 -0.000000383 -0.000001604 7 7 -0.000000189 0.000000503 0.000003941 8 7 0.000000268 -0.000000665 0.000005757 9 7 -0.000000415 0.000001880 -0.000000524 10 6 -0.000000032 0.000000158 0.000000223 11 6 -0.000000034 -0.000000353 -0.000001855 12 6 0.000000331 -0.000001379 0.000001475 13 6 -0.000000071 0.000000741 0.000000081 14 6 -0.000000271 0.000001142 -0.000003114 15 6 0.000000134 -0.000001173 -0.000001754 16 6 0.000000096 -0.000000579 0.000000035 17 6 -0.000000438 0.000002455 0.000000551 18 6 0.000000222 -0.000001506 -0.000001677 19 6 -0.000000110 -0.000000174 -0.000000061 20 6 -0.000000494 0.000002835 0.000000723 21 6 0.000000401 -0.000001596 0.000004375 22 6 0.000000569 -0.000003282 -0.000002216 23 6 -0.000000201 0.000001581 0.000000376 24 6 0.000000112 -0.000000834 -0.000001549 25 6 0.000000236 0.000000340 0.000005633 26 6 0.000000242 -0.000001704 -0.000002053 27 6 -0.000000195 0.000000890 -0.000000849 28 6 0.000000044 -0.000001103 -0.000001712 29 6 -0.000000308 0.000001523 -0.000000519 30 6 -0.000000090 0.000000644 -0.000001106 31 6 -0.000000145 0.000001383 -0.000000823 32 1 0.000000195 -0.000001405 -0.000002125 33 1 0.000000312 -0.000001462 0.000001636 34 1 0.000000423 -0.000002574 0.000001110 35 1 -0.000000426 0.000002179 -0.000002722 36 1 -0.000000365 0.000001739 -0.000003039 37 1 -0.000000201 0.000000699 -0.000004446 38 1 -0.000000287 0.000001850 0.000001914 39 1 -0.000000603 0.000003359 0.000000810 40 1 0.000000218 -0.000001173 -0.000000178 41 1 -0.000000702 0.000004201 0.000000957 42 1 0.000000540 -0.000002796 0.000003816 43 1 0.000000683 -0.000004368 -0.000002374 44 1 -0.000000196 0.000001631 0.000006557 45 1 0.000000478 -0.000003036 -0.000002572 46 1 -0.000000280 0.000001619 -0.000000468 47 1 0.000000292 -0.000001807 -0.000002112 48 1 -0.000000506 0.000002898 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006557 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000072 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -1.77D-11 DEPred=-5.39D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.15961479D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 -0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 -0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 -0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 -0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 -0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 -0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 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D11 1.05838 0.00000 0.00000 0.00003 0.00003 1.05841 D12 3.12151 0.00000 0.00000 0.00003 0.00003 3.12154 D13 1.97333 0.00000 0.00000 0.00005 0.00005 1.97338 D14 -2.22351 0.00000 0.00000 0.00005 0.00005 -2.22346 D15 -0.16037 0.00000 0.00000 0.00005 0.00005 -0.16032 D16 -0.01600 -0.00000 0.00000 0.00000 0.00000 -0.01600 D17 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02901 -0.00000 0.00000 -0.00002 -0.00002 -3.02902 D19 0.11912 0.00000 0.00000 -0.00002 -0.00002 0.11910 D20 -0.00637 -0.00000 0.00000 0.00000 0.00000 -0.00637 D21 -3.13799 -0.00000 0.00000 0.00001 0.00001 -3.13798 D22 0.00217 0.00000 0.00000 -0.00000 -0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 -0.00001 -0.00001 -3.12641 D24 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D25 3.13552 0.00000 0.00000 0.00000 0.00000 3.13552 D26 0.01437 0.00000 0.00000 -0.00000 -0.00000 0.01437 D27 -3.13409 -0.00000 0.00000 0.00000 0.00000 -3.13409 D28 -0.00843 -0.00000 0.00000 0.00000 0.00000 -0.00843 D29 3.13860 -0.00000 0.00000 -0.00000 -0.00000 3.13860 D30 -0.92113 -0.00000 0.00000 0.00000 0.00000 -0.92113 D31 1.25054 0.00000 0.00000 0.00001 0.00001 1.25055 D32 -2.98698 -0.00000 0.00000 0.00000 0.00000 -2.98698 D33 -2.99194 0.00000 0.00000 0.00001 0.00001 -2.99193 D34 -0.82026 0.00000 0.00000 0.00001 0.00001 -0.82026 D35 1.22539 0.00000 0.00000 0.00001 0.00001 1.22540 D36 1.17489 -0.00000 0.00000 0.00000 0.00000 1.17490 D37 -2.93662 0.00000 0.00000 0.00001 0.00001 -2.93661 D38 -0.89096 -0.00000 0.00000 0.00000 0.00000 -0.89095 D39 1.23017 0.00000 0.00000 0.00001 0.00001 1.23018 D40 -0.85398 0.00000 0.00000 0.00001 0.00001 -0.85397 D41 -2.96117 0.00000 0.00000 0.00001 0.00001 -2.96117 D42 -2.99822 0.00000 0.00000 0.00001 0.00001 -2.99821 D43 1.20082 0.00000 0.00000 0.00000 0.00000 1.20082 D44 -0.90638 0.00000 0.00000 0.00000 0.00000 -0.90637 D45 -0.88802 0.00000 0.00000 0.00001 0.00001 -0.88801 D46 -2.97216 0.00000 0.00000 0.00001 0.00001 -2.97216 D47 1.20383 0.00000 0.00000 0.00000 0.00000 1.20383 D48 -3.07151 0.00000 0.00000 0.00001 0.00001 -3.07150 D49 0.06364 0.00000 0.00000 0.00001 0.00001 0.06365 D50 1.14881 -0.00000 0.00000 0.00001 0.00001 1.14882 D51 -1.99922 -0.00000 0.00000 0.00001 0.00001 -1.99921 D52 -0.96988 -0.00000 0.00000 0.00001 0.00001 -0.96988 D53 2.16527 0.00000 0.00000 0.00001 0.00001 2.16528 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 -0.00000 -0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 -0.00000 -0.00000 3.10828 D59 1.02060 -0.00000 0.00000 -0.00000 -0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 -0.00000 -0.00000 -3.12414 D61 1.05667 0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 -0.00000 -0.00000 -1.03102 D63 1.93001 -0.00000 0.00000 -0.00001 -0.00001 1.93000 D64 -1.22224 -0.00000 0.00000 -0.00001 -0.00001 -1.22225 D65 -2.17096 -0.00000 0.00000 -0.00000 -0.00000 -2.17096 D66 0.95998 -0.00000 0.00000 -0.00001 -0.00001 0.95997 D67 -0.10474 -0.00000 0.00000 -0.00001 -0.00001 -0.10474 D68 3.02620 -0.00000 0.00000 -0.00001 -0.00001 3.02619 D69 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00452 D70 3.13088 0.00000 0.00000 0.00001 0.00001 3.13089 D71 -3.13994 0.00000 0.00000 -0.00000 -0.00000 -3.13994 D72 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D73 -3.13279 -0.00000 0.00000 -0.00001 -0.00001 -3.13279 D74 0.01624 -0.00000 0.00000 -0.00000 -0.00000 0.01623 D75 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D76 -3.13140 0.00000 0.00000 0.00000 0.00000 -3.13139 D77 3.13842 0.00000 0.00000 0.00000 0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D80 -3.13718 -0.00000 0.00000 -0.00000 -0.00000 -3.13718 D81 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D82 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D83 3.13450 -0.00000 0.00000 -0.00000 -0.00000 3.13449 D84 -0.00674 -0.00000 0.00000 -0.00000 -0.00000 -0.00675 D85 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 -0.00000 0.00000 -0.00000 -0.00000 -3.12334 D87 3.13045 0.00000 0.00000 0.00001 0.00001 3.13045 D88 0.00409 -0.00000 0.00000 0.00000 0.00000 0.00410 D89 -2.92631 -0.00000 0.00000 -0.00003 -0.00003 -2.92634 D90 0.21691 -0.00000 0.00000 -0.00003 -0.00003 0.21688 D91 0.22996 -0.00000 0.00000 -0.00004 -0.00004 0.22992 D92 -2.91000 -0.00000 0.00000 -0.00004 -0.00004 -2.91004 D93 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 -0.00000 -0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 0.00000 0.00000 3.14073 D97 3.13966 0.00000 0.00000 0.00000 0.00000 3.13966 D98 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D99 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 -0.00000 -0.00000 -3.13065 D102 0.02403 -0.00000 0.00000 -0.00001 -0.00001 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.374522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701334 2.596181 2 9 0 -3.549685 -0.999786 1.766535 3 9 0 -6.991865 -0.956882 -1.398966 4 8 0 -0.814838 0.236489 -1.265660 5 7 0 -2.119190 2.019128 0.700680 6 7 0 1.555772 -1.052681 0.249860 7 7 0 -1.848962 2.725756 -0.421603 8 7 0 -3.658761 3.572155 0.623542 9 7 0 8.633161 0.990304 -1.670464 10 6 0 -1.514150 -0.222364 -0.134597 11 6 0 -0.878715 -1.580851 0.288803 12 6 0 -1.367176 0.817520 1.004013 13 6 0 -2.998765 -0.433020 -0.467695 14 6 0 -0.818942 -2.561845 -0.886582 15 6 0 0.489498 -1.408399 0.897806 16 6 0 -3.943044 -0.806074 0.487345 17 6 0 -3.470919 -0.247507 -1.767024 18 6 0 2.659023 -0.984271 1.074834 19 6 0 -5.286139 -0.988394 0.208171 20 6 0 -4.810077 -0.419818 -2.100275 21 6 0 -3.203766 2.529768 1.300550 22 6 0 2.417580 -1.300394 2.383228 23 6 0 -5.695401 -0.787358 -1.100643 24 6 0 3.954074 -0.573986 0.498438 25 6 0 -2.799295 3.644584 -0.421962 26 6 0 5.152258 -0.726563 1.207356 27 6 0 3.990512 -0.017035 -0.785798 28 6 0 6.357690 -0.323867 0.655597 29 6 0 5.190547 0.387162 -1.349127 30 6 0 6.379756 0.236118 -0.627239 31 6 0 7.625957 0.652932 -1.204307 32 1 0 -1.530207 -1.997642 1.061656 33 1 0 -0.313024 1.081611 1.107497 34 1 0 -1.735185 0.429379 1.952604 35 1 0 -0.160314 -2.178850 -1.666841 36 1 0 -1.815093 -2.714634 -1.308522 37 1 0 -0.436386 -3.527063 -0.546722 38 1 0 -1.012726 1.183294 -1.366116 39 1 0 -2.758114 0.033301 -2.532460 40 1 0 -5.983040 -1.274845 0.985315 41 1 0 -5.163984 -0.273374 -3.113409 42 1 0 -3.613093 2.120658 2.212790 43 1 0 3.102493 -1.307228 3.218092 44 1 0 -2.866943 4.390549 -1.200581 45 1 0 5.152766 -1.174179 2.194909 46 1 0 3.064230 0.097096 -1.336127 47 1 0 7.280694 -0.446793 1.210509 48 1 0 5.210210 0.820049 -2.342818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755345 4.676626 0.000000 4 O 4.599903 4.266376 6.292659 0.000000 5 N 5.073736 3.506595 6.083429 2.957300 0.000000 6 N 2.560114 5.326236 8.705739 3.094924 4.810883 7 N 5.960656 4.643282 6.400508 2.824587 1.353463 8 N 7.159227 4.713913 5.975976 4.773222 2.188179 9 N 9.348040 12.813866 15.748228 9.486664 11.058655 10 C 3.851067 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107315 6.372479 2.392313 3.829917 12 C 3.663063 2.940644 6.368668 2.407091 1.449619 13 C 5.014794 2.369920 4.133587 2.419612 2.855132 14 C 3.920870 4.115339 6.398704 2.823897 5.019498 15 C 1.745048 4.151705 7.838993 3.014553 4.311850 16 C 5.234232 1.352251 3.588345 3.734385 3.369528 17 C 6.251299 3.613608 3.610504 2.745976 3.613082 18 C 2.534346 6.247139 9.962934 4.363012 5.656121 19 C 6.542560 2.333216 2.343797 4.864673 4.395147 20 C 7.400009 4.108183 2.353820 4.133916 4.586358 21 C 5.942855 3.576948 5.813244 4.189455 1.340487 22 C 1.715562 6.006574 10.146952 5.111254 5.867919 23 C 7.497672 3.587469 1.341101 4.989528 4.889828 24 C 3.981617 7.622059 11.115769 5.148926 6.606790 25 C 7.097833 5.188717 6.301243 4.032989 2.089252 26 C 4.705641 8.724170 12.422789 6.530660 7.789062 27 C 4.968938 8.020896 11.039560 4.835900 6.609389 28 C 6.079627 9.992353 13.521558 7.446501 8.794836 29 C 6.287200 9.382038 12.256431 6.007855 7.765132 30 C 6.759447 10.288411 13.446897 7.222864 8.784905 31 C 8.190484 11.681282 14.707484 8.451285 10.023140 32 H 2.775279 2.360267 6.080094 3.304465 4.075738 33 H 3.334543 3.904167 7.419213 2.568642 2.075252 34 H 3.346033 2.317227 6.386503 3.352830 2.059630 35 H 4.387963 4.966498 6.945146 2.534406 5.202438 36 H 4.787584 3.924982 5.467799 3.116324 5.151491 37 H 3.827542 4.629354 7.092704 3.850250 5.928581 38 H 5.212937 4.584267 6.350711 0.972466 2.488880 39 H 6.458437 4.491683 4.493320 2.328602 3.847717 40 H 6.948972 2.570443 2.608375 5.836208 5.085333 41 H 8.352827 5.191097 2.597624 4.752810 5.391995 42 H 5.822915 3.152830 5.825130 4.845610 2.128035 43 H 2.452447 6.815645 11.105675 6.150819 6.683411 44 H 8.043892 6.190769 6.756431 4.633743 3.130106 45 H 4.439303 8.714733 12.667091 7.041152 8.081539 46 H 4.898188 7.387390 10.111372 3.882211 5.891572 47 H 6.780265 10.858733 14.518108 8.493287 9.731315 48 H 7.108248 9.845524 12.366849 6.148335 8.026255 6 7 8 9 10 6 N 0.000000 7 N 5.130270 0.000000 8 N 6.979979 2.254793 0.000000 9 N 7.612547 10.697961 12.767920 0.000000 10 C 3.203382 2.980919 4.424082 10.334282 0.000000 11 C 2.491427 4.471344 5.864655 10.046162 1.558375 12 C 3.551060 2.430197 3.603350 10.353233 1.548997 13 C 4.652168 3.361850 4.203310 11.780247 1.536038 14 C 3.034525 5.407021 6.926111 10.127907 2.553815 15 C 1.297424 4.929551 6.487619 8.869557 2.546986 16 C 5.509464 4.205375 4.389562 12.885808 2.574307 17 C 5.475742 3.644337 4.509978 12.167591 2.548410 18 C 1.379284 6.027069 7.802505 6.864834 4.411190 19 C 6.842340 5.099579 4.859990 14.184197 3.864220 20 C 6.815254 4.634736 4.967953 13.523825 3.842658 21 C 6.049058 2.199935 1.323605 12.300802 3.533932 22 C 2.314159 6.502334 7.984996 7.766155 4.791669 23 C 7.380634 5.253395 5.111367 14.449653 4.328432 24 C 2.458210 6.738695 8.669568 5.389341 5.515963 25 C 6.440672 1.321884 1.355362 11.802755 4.085029 26 C 3.736023 7.974277 9.821093 4.831787 6.818801 27 C 2.841322 6.461811 8.566207 4.832345 5.546848 28 C 4.873829 8.820981 10.747526 3.509327 7.912052 29 C 4.223920 7.475561 9.609675 3.509791 6.841021 30 C 5.069628 8.599557 10.652015 2.595179 7.922540 31 C 6.470770 9.730536 11.798634 1.159993 9.244024 32 H 3.327947 4.961063 5.978739 10.940126 2.140769 33 H 2.963638 2.720379 4.198925 9.368012 2.164682 34 H 3.990770 3.305019 3.917090 10.997449 2.197734 35 H 2.808371 5.334540 7.110489 9.347126 2.829927 36 H 4.068584 5.512315 6.830497 11.091600 2.771295 37 H 3.275027 6.411613 7.883662 10.194415 3.500352 38 H 3.769370 1.992633 4.082511 9.652617 1.934926 39 H 5.246930 3.539998 4.826490 11.463858 2.713404 40 H 7.577858 5.922400 5.387631 15.027222 4.725769 41 H 7.554735 5.218235 5.569434 13.929831 4.711392 42 H 6.374978 3.227743 2.152822 12.896825 3.924989 43 H 3.356716 7.350459 8.732390 7.730778 5.807827 44 H 7.161909 2.101101 2.150388 12.001452 4.923955 45 H 4.091008 8.430885 10.131135 5.633759 7.126031 46 H 2.472405 5.646739 7.817605 5.650009 4.744185 47 H 5.836495 9.802014 11.669111 3.492051 8.899941 48 H 4.856337 7.560073 9.748437 3.492513 7.154011 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532141 3.910885 3.075548 0.000000 15 C 1.507525 2.900558 3.870909 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838023 4.492071 17 C 3.567037 3.638496 1.394848 3.628267 4.912625 18 C 3.672784 4.411547 5.890147 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861078 5.831808 20 C 4.744607 4.798039 2.438513 4.689402 6.168572 21 C 4.829770 2.528397 3.456418 6.032865 5.414016 22 C 3.915461 4.551063 6.181981 4.770534 2.436318 23 C 5.075495 5.073336 2.792495 5.193696 6.529354 24 C 4.941010 5.523369 7.021058 5.352714 3.585949 25 C 5.612395 3.475148 4.082736 6.531266 6.171757 26 C 6.160048 6.702877 8.326532 6.588480 4.722505 27 C 5.225865 5.710055 7.008867 5.442156 4.126441 28 C 7.353918 7.816503 9.424274 7.674041 5.972483 29 C 6.587248 6.980416 8.277345 6.710034 5.511135 30 C 7.538296 7.938133 9.403714 7.727684 6.302803 31 C 8.919003 9.261760 10.705447 9.041684 7.719910 32 H 1.093370 2.820468 2.635074 2.149385 2.110276 33 H 2.842353 1.091645 3.462447 4.184147 2.624531 34 H 2.746415 1.088995 2.863252 4.224678 3.072335 35 H 2.167545 4.191445 3.541565 1.090542 2.755588 36 H 2.171109 4.245534 2.704409 1.092563 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726291 38 H 3.224472 2.424239 2.713666 3.780685 3.754849 39 H 3.754618 3.880251 2.130405 3.633743 4.938847 40 H 5.160707 5.067992 3.424296 5.641655 6.474507 41 H 5.625662 5.706046 3.422494 5.392147 7.024243 42 H 4.987957 2.864167 3.752821 6.272099 5.569082 43 H 4.950316 5.421683 7.181547 5.813783 3.495956 44 H 6.467529 4.458258 4.880708 7.254563 7.021162 45 H 6.338564 6.920603 8.607336 6.861669 4.845968 46 H 4.582873 5.062867 6.147772 4.727693 3.726421 47 H 8.289245 8.742241 10.415557 8.629910 6.866062 48 H 7.054414 7.379925 8.513139 7.064595 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796702 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135563 2.424631 0.000000 21 C 3.512217 4.146641 6.838985 4.231670 4.779738 22 C 6.655544 7.280630 1.367524 8.010961 8.550804 23 C 2.364912 2.384077 8.635269 1.385967 1.384972 24 C 7.900536 7.769777 1.475712 9.254055 9.142616 25 C 4.684373 4.172366 7.311630 5.295842 4.835219 26 C 9.124103 9.134310 2.510020 10.489378 10.501554 27 C 8.073709 7.529201 2.484021 9.380179 8.907326 28 C 10.313387 10.123066 3.780481 11.671355 11.503176 29 C 9.392493 8.694736 3.763646 10.680743 10.061209 30 C 10.434972 9.928182 4.269690 11.759695 11.305417 31 C 11.782706 11.147560 5.704853 13.092412 12.514332 32 H 2.751626 3.851073 4.310074 3.981713 4.821295 33 H 4.138234 4.472328 3.619669 5.461280 5.724297 34 H 2.923690 4.160117 4.698718 4.202665 5.157705 35 H 4.564436 3.834088 4.110044 5.586317 4.990227 36 H 3.375783 3.006443 5.356515 4.162741 3.855254 37 H 4.557382 4.631741 4.321665 5.525831 5.585488 38 H 3.997457 2.872391 4.913076 5.045460 4.186745 39 H 3.350796 1.082977 6.587366 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902033 3.399864 1.083115 42 H 3.413471 4.633286 7.090484 4.060023 5.146778 43 H 7.572828 8.317700 2.212357 8.917983 9.575035 44 H 5.568839 4.711391 8.037568 6.063837 5.265439 45 H 9.262021 9.535385 2.740326 10.627906 10.875473 46 H 7.296756 6.558398 2.673253 8.561063 7.928167 47 H 11.252748 11.158073 4.654797 12.618371 12.535899 48 H 9.717826 8.765456 4.630818 10.952230 10.099617 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793464 8.844265 0.000000 24 C 7.842918 2.537896 9.783402 0.000000 25 C 2.091282 7.716067 5.337617 8.015701 0.000000 26 C 8.968585 3.031571 11.090638 1.400532 9.218937 27 C 7.911807 3.763489 9.721596 1.400280 7.722779 28 C 9.999032 4.411664 12.189184 2.421699 10.037933 29 C 9.059583 4.946480 10.951945 2.422017 8.678019 30 C 10.040971 5.207938 12.127696 2.794163 9.793608 31 C 11.272964 6.619145 13.399394 4.229348 10.874186 32 H 4.832733 4.221106 4.846562 5.693975 5.970462 33 H 3.238953 3.841567 6.110557 4.617368 3.884535 34 H 2.644530 4.519183 5.146462 5.957266 4.136235 35 H 6.343429 4.880603 5.735331 4.918558 6.513550 36 H 6.019918 5.791771 4.337556 6.413328 6.495713 37 H 6.910573 4.657015 5.955674 5.393437 7.551916 38 H 3.704694 5.656261 5.087376 5.588712 3.184525 39 H 4.595968 7.261580 3.369160 7.389764 4.182973 40 H 4.722162 8.516174 2.161388 9.973690 6.026395 41 H 5.584182 9.420610 2.144251 9.811972 5.309052 42 H 1.080325 6.935536 4.875593 8.213533 3.150641 43 H 7.626822 1.079885 9.814514 2.942678 8.520654 44 H 3.135540 8.553169 5.900923 8.605785 1.080410 45 H 9.184266 2.744565 11.344295 2.162199 9.659387 46 H 7.222031 4.025511 8.807317 2.146580 6.913848 47 H 10.899171 5.074818 13.184705 3.404353 11.000477 48 H 9.326964 5.884774 11.093201 3.404988 8.707460 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720278 2.453951 2.454145 1.435186 32 H 6.803838 6.149328 8.073743 7.527795 8.391041 33 H 5.757498 4.828252 6.832131 6.066841 6.965448 34 H 7.023423 6.362527 8.230689 7.672613 8.517348 35 H 6.212372 4.762251 7.163732 5.942817 7.048784 36 H 7.669814 6.423031 8.738874 7.661709 8.736511 37 H 6.492498 5.654633 7.606938 6.901260 7.786386 38 H 6.948190 5.177833 7.789858 6.254176 7.489451 39 H 8.782801 6.971177 9.663806 8.044048 9.336576 40 H 11.150999 10.207383 12.381707 11.535204 12.558744 41 H 11.193714 9.449247 12.122579 10.524510 11.819414 42 H 9.270865 8.448436 10.383499 9.653825 10.558138 43 H 2.929466 4.299339 4.257897 5.300039 5.282891 44 H 9.812776 8.162324 10.524493 8.998462 10.153297 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157632 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279833 3.311410 0.000000 34 H 9.881652 2.593498 1.778245 0.000000 35 H 8.298129 3.058454 4.283793 4.731117 0.000000 36 H 10.024210 2.492585 4.743926 4.530579 1.775881 37 H 9.105281 2.474360 4.898116 4.856640 1.774419 38 H 8.656461 4.034875 2.572680 3.479115 3.481531 39 H 10.486985 4.306989 4.508515 4.617257 3.520153 40 H 13.918173 4.511760 6.141408 4.678065 6.461833 41 H 12.964772 5.797292 6.571441 6.157517 5.546180 42 H 11.838370 4.756460 3.632044 2.540602 6.742328 43 H 6.622806 5.156433 4.671930 5.293430 5.938705 44 H 11.138705 6.907500 4.774807 5.187901 7.120410 45 H 4.583630 6.828213 6.012148 7.076297 6.644644 46 H 4.597356 5.589825 4.283272 5.827568 3.960679 47 H 2.675806 8.947585 7.746689 9.088700 8.163808 48 H 2.675812 8.059966 6.517607 8.175683 6.188123 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980069 4.815708 0.000000 39 H 3.152532 4.691458 2.393579 0.000000 40 H 4.970559 6.179401 6.022931 4.948347 0.000000 41 H 4.520225 6.286856 4.733694 2.493945 4.298062 42 H 6.245998 7.042949 4.522071 5.254089 4.318887 43 H 6.830350 5.623626 6.644750 8.319410 9.355921 44 H 7.183429 8.308052 3.708369 4.557560 6.825312 45 H 7.949723 6.655165 7.500125 9.294517 11.201760 46 H 5.631552 5.100196 4.219277 5.944322 9.440572 47 H 9.706800 8.492894 8.836119 10.724643 13.291464 48 H 7.932127 7.348972 6.309582 8.009314 11.863974 41 42 43 44 45 41 H 0.000000 42 H 6.041941 0.000000 43 H 10.463814 7.606584 0.000000 44 H 5.539629 4.166563 9.360742 0.000000 45 H 11.637226 9.364644 2.295262 10.334954 0.000000 46 H 8.426119 7.827915 4.765974 7.323313 4.294920 47 H 13.175597 11.237035 4.714668 11.497293 2.454834 48 H 10.460080 10.014780 6.315972 8.904694 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627178 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9282688511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8861520211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000644 -0.000003488 -0.000002177 2 9 0.000000405 -0.000002275 -0.000000426 3 9 -0.000000265 0.000002036 0.000000492 4 8 -0.000000405 0.000001693 0.000000571 5 7 0.000000529 -0.000001026 0.000003488 6 7 -0.000000042 -0.000000524 -0.000001760 7 7 -0.000000120 0.000000667 0.000004493 8 7 0.000000188 -0.000000666 0.000005560 9 7 -0.000000162 0.000001998 -0.000000638 10 6 0.000000025 0.000000262 0.000000059 11 6 0.000000020 -0.000000417 -0.000001678 12 6 0.000000145 -0.000001246 0.000001646 13 6 -0.000000118 0.000000578 0.000000467 14 6 -0.000000253 0.000001189 -0.000002991 15 6 0.000000168 -0.000001235 -0.000002028 16 6 0.000000036 -0.000000555 -0.000000292 17 6 -0.000000354 0.000002284 0.000000644 18 6 0.000000216 -0.000001515 -0.000001790 19 6 0.000000233 -0.000000149 0.000000186 20 6 -0.000000430 0.000002908 0.000000618 21 6 0.000000347 -0.000001792 0.000004077 22 6 0.000000423 -0.000003202 -0.000002124 23 6 -0.000000505 0.000001539 0.000000351 24 6 0.000000072 -0.000000750 -0.000001585 25 6 -0.000000076 0.000000845 0.000005286 26 6 0.000000271 -0.000001840 -0.000001964 27 6 -0.000000136 0.000000862 -0.000000750 28 6 0.000000364 -0.000000972 -0.000001916 29 6 -0.000000237 0.000001676 -0.000000650 30 6 -0.000000106 0.000000556 -0.000000935 31 6 -0.000000589 0.000001256 -0.000000632 32 1 0.000000199 -0.000001383 -0.000002211 33 1 0.000000263 -0.000001522 0.000001591 34 1 0.000000548 -0.000002553 0.000001047 35 1 -0.000000434 0.000002163 -0.000002723 36 1 -0.000000368 0.000001742 -0.000003049 37 1 -0.000000227 0.000000692 -0.000004402 38 1 -0.000000268 0.000001697 0.000001874 39 1 -0.000000542 0.000003422 0.000000791 40 1 0.000000168 -0.000001156 -0.000000214 41 1 -0.000000730 0.000004226 0.000000927 42 1 0.000000631 -0.000002955 0.000003707 43 1 0.000000711 -0.000004347 -0.000002274 44 1 -0.000000112 0.000001643 0.000006570 45 1 0.000000473 -0.000003079 -0.000002652 46 1 -0.000000322 0.000001657 -0.000000446 47 1 0.000000223 -0.000001838 -0.000002193 48 1 -0.000000499 0.000002894 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006570 RMS 0.000001811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000071 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 4.32D-11 DEPred=-4.37D-11 R=-9.88D-01 Trust test=-9.88D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-7.33932380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410528D-03 Quartic linear search produced a step of -0.78620. Iteration 1 RMS(Cart)= 0.00002581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 -0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 -0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 -0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 -0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 -0.00000 0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 -0.00000 0.00000 1.79219 A8 1.79123 0.00000 -0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A11 1.92928 -0.00000 -0.00000 0.00000 -0.00000 1.92927 A12 1.92497 -0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 -0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 0.00000 0.00000 -0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 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-0.00110 D118 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000026 0.000004 NO Predicted change in Energy=-2.246503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701343 2.596187 2 9 0 -3.549681 -0.999798 1.766538 3 9 0 -6.991869 -0.956854 -1.398953 4 8 0 -0.814834 0.236469 -1.265659 5 7 0 -2.119169 2.019125 0.700671 6 7 0 1.555768 -1.052697 0.249862 7 7 0 -1.848913 2.725760 -0.421600 8 7 0 -3.658750 3.572141 0.623492 9 7 0 8.633141 0.990351 -1.670460 10 6 0 -1.514147 -0.222376 -0.134594 11 6 0 -0.878719 -1.580864 0.288812 12 6 0 -1.367167 0.817512 1.004012 13 6 0 -2.998763 -0.433024 -0.467690 14 6 0 -0.818953 -2.561865 -0.886568 15 6 0 0.489496 -1.408414 0.897811 16 6 0 -3.943042 -0.806077 0.487349 17 6 0 -3.470919 -0.247501 -1.767017 18 6 0 2.659020 -0.984280 1.074835 19 6 0 -5.286139 -0.988387 0.208179 20 6 0 -4.810080 -0.419801 -2.100265 21 6 0 -3.203769 2.529754 1.300509 22 6 0 2.417580 -1.300398 2.383230 23 6 0 -5.695403 -0.787341 -1.100633 24 6 0 3.954068 -0.573987 0.498438 25 6 0 -2.799252 3.644581 -0.421985 26 6 0 5.152257 -0.726583 1.207343 27 6 0 3.990497 -0.017007 -0.785786 28 6 0 6.357685 -0.323875 0.655584 29 6 0 5.190529 0.387201 -1.349115 30 6 0 6.379742 0.236140 -0.627238 31 6 0 7.625939 0.652968 -1.204304 32 1 0 -1.530212 -1.997647 1.061668 33 1 0 -0.313014 1.081595 1.107496 34 1 0 -1.735181 0.429378 1.952605 35 1 0 -0.160322 -2.178879 -1.666829 36 1 0 -1.815105 -2.714648 -1.308507 37 1 0 -0.436404 -3.527084 -0.546703 38 1 0 -1.012703 1.183278 -1.366112 39 1 0 -2.758114 0.033307 -2.532454 40 1 0 -5.983040 -1.274837 0.985322 41 1 0 -5.163988 -0.273349 -3.113398 42 1 0 -3.613120 2.120637 2.212736 43 1 0 3.102494 -1.307224 3.218094 44 1 0 -2.866880 4.390549 -1.200602 45 1 0 5.152771 -1.174223 2.194885 46 1 0 3.064210 0.097138 -1.336106 47 1 0 7.280693 -0.446815 1.210487 48 1 0 5.210185 0.820111 -2.342795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447610 0.000000 3 F 8.755350 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073734 3.506613 6.083427 2.957297 0.000000 6 N 2.560114 5.326230 8.705738 3.094917 4.810871 7 N 5.960645 4.643311 6.400536 2.824593 1.353463 8 N 7.159232 4.713924 5.975932 4.773202 2.188179 9 N 9.348038 12.813852 15.748214 9.486645 11.058607 10 C 3.851067 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107306 6.372483 2.392313 3.829917 12 C 3.663062 2.940651 6.368664 2.407092 1.449619 13 C 5.014795 2.369919 4.133587 2.419611 2.855134 14 C 3.920870 4.115326 6.398710 2.823898 5.019498 15 C 1.745048 4.151700 7.838996 3.014551 4.311847 16 C 5.234233 1.352251 3.588345 3.734384 3.369539 17 C 6.251302 3.613608 3.610504 2.745974 3.613075 18 C 2.534346 6.247132 9.962933 4.363004 5.656105 19 C 6.542562 2.333216 2.343797 4.864672 4.395154 20 C 7.400014 4.108183 2.353820 4.133914 4.586351 21 C 5.942863 3.576950 5.813195 4.189437 1.340487 22 C 1.715562 6.006569 10.146953 5.111248 5.867906 23 C 7.497676 3.587469 1.341101 4.989526 4.889827 24 C 3.981616 7.622050 11.115764 5.148913 6.606764 25 C 7.097829 5.188741 6.301246 4.032980 2.089253 26 C 4.705642 8.724166 12.422786 6.530650 7.789047 27 C 4.968936 8.020881 11.039549 4.835880 6.609342 28 C 6.079628 9.992347 13.521552 7.446489 8.794813 29 C 6.287198 9.382022 12.256418 6.007834 7.765080 30 C 6.759446 10.288399 13.446886 7.222846 8.784865 31 C 8.190483 11.681268 14.707472 8.451266 10.023095 32 H 2.775280 2.360255 6.080099 3.304465 4.075739 33 H 3.334537 3.904171 7.419210 2.568644 2.075250 34 H 3.346037 2.317234 6.386497 3.352831 2.059631 35 H 4.387961 4.966488 6.945152 2.534409 5.202440 36 H 4.787585 3.924967 5.467806 3.116323 5.151491 37 H 3.827543 4.629337 7.092710 3.850252 5.928582 38 H 5.212927 4.584275 6.350722 0.972466 2.488875 39 H 6.458441 4.491683 4.493320 2.328600 3.847704 40 H 6.948974 2.570443 2.608375 5.836207 5.085343 41 H 8.352833 5.191097 2.597624 4.752808 5.391984 42 H 5.822932 3.152813 5.825049 4.845588 2.128035 43 H 2.452448 6.815641 11.105677 6.150812 6.683396 44 H 8.043885 6.190798 6.756449 4.633736 3.130106 45 H 4.439305 8.714734 12.667091 7.041146 8.081538 46 H 4.898185 7.387370 10.111359 3.882186 5.891512 47 H 6.780267 10.858729 14.518104 8.493276 9.731298 48 H 7.108246 9.845504 12.366833 6.148310 8.026191 6 7 8 9 10 6 N 0.000000 7 N 5.130248 0.000000 8 N 6.979966 2.254793 0.000000 9 N 7.612548 10.697885 12.767867 0.000000 10 C 3.203376 2.980930 4.424068 10.334265 0.000000 11 C 2.491427 4.471350 5.864644 10.046162 1.558375 12 C 3.551053 2.430196 3.603349 10.353204 1.548997 13 C 4.652164 3.361874 4.203286 11.780231 1.536037 14 C 3.034529 5.407032 6.926093 10.127922 2.553815 15 C 1.297424 4.929543 6.487614 8.869557 2.546985 16 C 5.509459 4.205406 4.389551 12.885793 2.574306 17 C 5.475740 3.644356 4.509931 12.167574 2.548410 18 C 1.379284 6.027036 7.802493 6.864833 4.411183 19 C 6.842337 5.099611 4.859969 14.184183 3.864219 20 C 6.815253 4.634758 4.967899 13.523810 3.842657 21 C 6.049050 2.199935 1.323606 12.300766 3.533916 22 C 2.314160 6.502306 7.984992 7.766153 4.791664 23 C 7.380633 5.253423 5.111326 14.449639 4.328432 24 C 2.458210 6.738649 8.669545 5.389340 5.515953 25 C 6.440652 1.321884 1.355362 11.802679 4.085027 26 C 3.736021 7.974240 9.821087 4.831787 6.818795 27 C 2.841324 6.461742 8.566156 4.832345 5.546831 28 C 4.873828 8.820932 10.747509 3.509326 7.912043 29 C 4.223922 7.475485 9.609617 3.509791 6.841003 30 C 5.069628 8.599491 10.651974 2.595179 7.922526 31 C 6.470770 9.730463 11.798586 1.159993 9.244008 32 H 3.327948 4.961071 5.978731 10.940128 2.140769 33 H 2.963627 2.720367 4.198932 9.367980 2.164682 34 H 3.990768 3.305019 3.917093 10.997426 2.197734 35 H 2.808372 5.334549 7.110471 9.347139 2.829928 36 H 4.068585 5.512330 6.830474 11.091613 2.771294 37 H 3.275036 6.411622 7.883646 10.194444 3.500352 38 H 3.769350 1.992636 4.082494 9.652572 1.934928 39 H 5.246929 3.540007 4.826436 11.463841 2.713404 40 H 7.577855 5.922433 5.387620 15.027209 4.725769 41 H 7.554735 5.218252 5.569371 13.929816 4.711392 42 H 6.374977 3.227743 2.152822 12.896808 3.924965 43 H 3.356716 7.350426 8.732387 7.730774 5.807821 44 H 7.161885 2.101101 2.150388 12.001358 4.923956 45 H 4.091004 8.430862 10.131148 5.633759 7.126028 46 H 2.472410 5.646659 7.817536 5.650009 4.744162 47 H 5.836494 9.801971 11.669104 3.492050 8.899934 48 H 4.856340 7.559984 9.748361 3.492512 7.153990 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910885 3.075548 0.000000 15 C 1.507525 2.900556 3.870908 2.495295 0.000000 16 C 3.166984 3.088384 1.393891 3.838017 4.492069 17 C 3.567042 3.638492 1.394848 3.628278 4.912628 18 C 3.672784 4.411536 5.890142 4.293270 2.217670 19 C 4.447795 4.387820 2.448942 4.861076 5.831807 20 C 4.744613 4.798034 2.438513 4.689413 6.168575 21 C 4.829759 2.528396 3.456387 6.032847 5.414013 22 C 3.915461 4.551055 6.181978 4.770537 2.436318 23 C 5.075499 5.073333 2.792495 5.193701 6.529356 24 C 4.941010 5.523353 7.021049 5.352722 3.585949 25 C 5.612393 3.475147 4.082739 6.531263 6.171749 26 C 6.160046 6.702870 8.326526 6.588480 4.722504 27 C 5.225866 5.710024 7.008852 5.442175 4.126441 28 C 7.353917 7.816490 9.424265 7.674045 5.972482 29 C 6.587249 6.980383 8.277329 6.710053 5.511135 30 C 7.538296 7.938109 9.403701 7.727697 6.302803 31 C 8.919003 9.261733 10.705432 9.041698 7.719909 32 H 1.093370 2.820467 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184145 2.624526 34 H 2.746417 1.088995 2.863250 4.224679 3.072338 35 H 2.167545 4.191447 3.541566 1.090542 2.755586 36 H 2.171109 4.245533 2.704409 1.092564 3.447503 37 H 2.163678 4.706013 4.018101 1.092474 2.726293 38 H 3.224470 2.424235 2.713674 3.780688 3.754839 39 H 3.754626 3.880244 2.130405 3.633759 4.938850 40 H 5.160705 5.067993 3.424296 5.641650 6.474506 41 H 5.625670 5.706040 3.422494 5.392162 7.024247 42 H 4.987939 2.864166 3.752773 6.272072 5.569083 43 H 4.950316 5.421673 7.181543 5.813787 3.495957 44 H 6.467528 4.458257 4.880719 7.254564 7.021152 45 H 6.338560 6.920606 8.607333 6.861661 4.845965 46 H 4.582875 5.062825 6.147753 4.727720 3.726422 47 H 8.289244 8.742234 10.415550 8.629910 6.866061 48 H 7.054417 7.379884 8.513119 7.064621 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630544 6.796699 0.000000 19 C 1.383865 2.783044 7.992287 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512196 4.146592 6.838980 4.231639 4.779684 22 C 6.655541 7.280629 1.367524 8.010960 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900528 7.769769 1.475712 9.254048 9.142610 25 C 4.684390 4.172355 7.311604 5.295858 4.835210 26 C 9.124099 9.134304 2.510020 10.489375 10.501549 27 C 8.073695 7.529188 2.484021 9.380166 8.907314 28 C 10.313380 10.123057 3.780481 11.671349 11.503168 29 C 9.392477 8.694721 3.763646 10.680729 10.061195 30 C 10.434960 9.928168 4.269690 11.759684 11.305405 31 C 11.782692 11.147545 5.704853 13.092399 12.514318 32 H 2.751623 3.851080 4.310075 3.981713 4.821302 33 H 4.138236 4.472325 3.619653 5.461280 5.724293 34 H 2.923692 4.160112 4.698713 4.202664 5.157699 35 H 4.564432 3.834099 4.110046 5.586316 4.990237 36 H 3.375775 3.006454 5.356518 4.162738 3.855266 37 H 4.557374 4.631751 4.321676 5.525827 5.585500 38 H 3.997467 2.872399 4.913052 5.045471 4.186754 39 H 3.350796 1.082977 6.587363 3.865984 2.145380 40 H 2.151582 3.865429 8.647406 1.082440 3.409952 41 H 3.839257 2.163306 8.902031 3.399864 1.083115 42 H 3.413424 4.633220 7.090491 4.059960 5.146700 43 H 7.572826 8.317698 2.212357 8.917982 9.575035 44 H 5.568863 4.711390 8.037535 6.063863 5.265443 45 H 9.262021 9.535382 2.740326 10.627906 10.875471 46 H 7.296737 6.558382 2.673253 8.561046 7.928153 47 H 11.252743 11.158065 4.654797 12.618367 12.535892 48 H 9.717807 8.765437 4.630817 10.952212 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887809 0.000000 23 C 4.793417 8.844265 0.000000 24 C 7.842905 2.537896 9.783397 0.000000 25 C 2.091282 7.716047 5.337620 8.015661 0.000000 26 C 8.968588 3.031573 11.090635 1.400531 9.218909 27 C 7.911769 3.763486 9.721585 1.400280 7.722711 28 C 9.999026 4.411665 12.189177 2.421699 10.037893 29 C 9.059540 4.946477 10.951932 2.422017 8.677942 30 C 10.040944 5.207936 12.127685 2.794162 9.793545 31 C 11.272932 6.619143 13.399381 4.229348 10.874115 32 H 4.832722 4.221106 4.846567 5.693976 5.970463 33 H 3.238963 3.841553 6.110555 4.617347 3.884532 34 H 2.644534 4.519179 5.146458 5.957256 4.136237 35 H 6.343413 4.880603 5.735336 4.918563 6.513545 36 H 6.019892 5.791774 4.337561 6.413333 6.495711 37 H 6.910557 4.657023 5.955679 5.393454 7.551913 38 H 3.704678 5.656240 5.087386 5.588680 3.184516 39 H 4.595918 7.261578 3.369160 7.389756 4.182950 40 H 4.722140 8.516174 2.161388 9.973684 6.026417 41 H 5.584122 9.420611 2.144251 9.811966 5.309035 42 H 1.080325 6.935552 4.875516 8.213534 3.150641 43 H 7.626827 1.079885 9.814514 2.942677 8.520631 44 H 3.135540 8.553143 5.900940 8.605736 1.080410 45 H 9.184286 2.744570 11.344294 2.162199 9.659376 46 H 7.221975 4.025506 8.807303 2.146580 6.913766 47 H 10.899175 5.074821 13.184700 3.404353 11.000444 48 H 9.326906 5.884770 11.093184 3.404988 8.707366 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073744 7.527797 8.391041 33 H 5.757487 4.828214 6.832115 6.066803 6.965420 34 H 7.023422 6.362502 8.230682 7.672586 8.517329 35 H 6.212368 4.762271 7.163732 5.942837 7.048794 36 H 7.669814 6.423046 8.738876 7.661725 8.736521 37 H 6.492505 5.654667 7.606950 6.901295 7.786411 38 H 6.948163 5.177787 7.789826 6.254128 7.489409 39 H 8.782794 6.971164 9.663796 8.044032 9.336562 40 H 11.150996 10.207370 12.381702 11.535190 12.558733 41 H 11.193709 9.449237 12.122571 10.524497 11.819402 42 H 9.270885 8.448411 10.383511 9.653797 10.558128 43 H 2.929470 4.299333 4.257899 5.300034 5.282888 44 H 9.812737 8.162245 10.524440 8.998371 10.153220 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279802 3.311406 0.000000 34 H 9.881631 2.593498 1.778245 0.000000 35 H 8.298141 3.058454 4.283794 4.731119 0.000000 36 H 10.024221 2.492586 4.743924 4.530578 1.775881 37 H 9.105309 2.474359 4.898115 4.856640 1.774419 38 H 8.656417 4.034875 2.572672 3.479112 3.481535 39 H 10.486969 4.306998 4.508510 4.617252 3.520170 40 H 13.918161 4.511758 6.141409 4.678065 6.461830 41 H 12.964757 5.797302 6.571436 6.157510 5.546195 42 H 11.838355 4.756441 3.632060 2.540606 6.742305 43 H 6.622802 5.156435 4.671914 5.293425 5.938705 44 H 11.138617 6.907504 4.774801 5.187903 7.120408 45 H 4.583631 6.828211 6.012149 7.076307 6.644631 46 H 4.597356 5.589827 4.283222 5.827534 3.960712 47 H 2.675805 8.947585 7.746678 9.088698 8.163804 48 H 2.675812 8.059968 6.517562 8.175649 6.188151 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152549 4.691474 2.393584 0.000000 40 H 4.970552 6.179393 6.022941 4.948347 0.000000 41 H 4.520242 6.286873 4.733702 2.493945 4.298062 42 H 6.245958 7.042924 4.522053 5.254028 4.318832 43 H 6.830355 5.623635 6.644727 8.319408 9.355921 44 H 7.183433 8.308052 3.708363 4.557546 6.825344 45 H 7.949715 6.655159 7.500106 9.294512 11.201761 46 H 5.631574 5.100240 4.219221 5.944307 9.440555 47 H 9.706799 8.492901 8.836090 10.724634 13.291461 48 H 7.932148 7.349015 6.309528 8.009296 11.863956 41 42 43 44 45 41 H 0.000000 42 H 6.041860 0.000000 43 H 10.463814 7.606605 0.000000 44 H 5.539625 4.166563 9.360712 0.000000 45 H 11.637223 9.364682 2.295274 10.334933 0.000000 46 H 8.426107 7.827871 4.765966 7.323222 4.294920 47 H 13.175589 11.237058 4.714672 11.497247 2.454835 48 H 10.460064 10.014736 6.315964 8.904584 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833771 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9298931358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8877762247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2471 1009. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000579 -0.000003445 -0.000002281 2 9 0.000000408 -0.000002263 -0.000000402 3 9 -0.000000344 0.000002015 0.000000467 4 8 -0.000000222 0.000001688 0.000000644 5 7 0.000000038 -0.000001051 0.000003158 6 7 -0.000000043 -0.000000413 -0.000001664 7 7 0.000000003 0.000000480 0.000004223 8 7 0.000000180 -0.000000739 0.000005681 9 7 -0.000000302 0.000001948 -0.000000580 10 6 -0.000000035 0.000000224 0.000000173 11 6 0.000000022 -0.000000439 -0.000001759 12 6 0.000000345 -0.000001234 0.000001591 13 6 -0.000000109 0.000000714 0.000000316 14 6 -0.000000244 0.000001196 -0.000003052 15 6 0.000000163 -0.000001204 -0.000001879 16 6 0.000000062 -0.000000509 -0.000000137 17 6 -0.000000341 0.000002315 0.000000633 18 6 0.000000230 -0.000001477 -0.000001806 19 6 0.000000099 -0.000000175 0.000000076 20 6 -0.000000513 0.000002874 0.000000639 21 6 0.000000569 -0.000001590 0.000004237 22 6 0.000000512 -0.000003319 -0.000002116 23 6 -0.000000302 0.000001555 0.000000407 24 6 0.000000122 -0.000000817 -0.000001555 25 6 -0.000000015 0.000000678 0.000005530 26 6 0.000000268 -0.000001740 -0.000001963 27 6 -0.000000161 0.000000828 -0.000000829 28 6 0.000000200 -0.000001081 -0.000001797 29 6 -0.000000255 0.000001629 -0.000000596 30 6 -0.000000125 0.000000634 -0.000001042 31 6 -0.000000338 0.000001296 -0.000000745 32 1 0.000000198 -0.000001422 -0.000002192 33 1 0.000000276 -0.000001467 0.000001698 34 1 0.000000439 -0.000002588 0.000001004 35 1 -0.000000450 0.000002159 -0.000002715 36 1 -0.000000363 0.000001736 -0.000003039 37 1 -0.000000212 0.000000699 -0.000004419 38 1 -0.000000322 0.000001763 0.000001839 39 1 -0.000000567 0.000003413 0.000000791 40 1 0.000000195 -0.000001169 -0.000000199 41 1 -0.000000721 0.000004225 0.000000933 42 1 0.000000575 -0.000002873 0.000003679 43 1 0.000000722 -0.000004357 -0.000002301 44 1 -0.000000131 0.000001635 0.000006555 45 1 0.000000471 -0.000003047 -0.000002612 46 1 -0.000000309 0.000001646 -0.000000463 47 1 0.000000258 -0.000001820 -0.000002142 48 1 -0.000000511 0.000002892 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006555 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000032 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -3.32D-11 DEPred=-2.25D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.72011773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410517D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.995848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701332 2.596189 2 9 0 -3.549686 -0.999802 1.766533 3 9 0 -6.991864 -0.956863 -1.398968 4 8 0 -0.814833 0.236479 -1.265652 5 7 0 -2.119182 2.019125 0.700678 6 7 0 1.555770 -1.052691 0.249863 7 7 0 -1.848930 2.725760 -0.421593 8 7 0 -3.658760 3.572145 0.623508 9 7 0 8.633148 0.990329 -1.670470 10 6 0 -1.514148 -0.222370 -0.134590 11 6 0 -0.878717 -1.580858 0.288814 12 6 0 -1.367177 0.817515 1.004018 13 6 0 -2.998762 -0.433023 -0.467692 14 6 0 -0.818948 -2.561857 -0.886568 15 6 0 0.489498 -1.408406 0.897812 16 6 0 -3.943043 -0.806081 0.487344 17 6 0 -3.470915 -0.247499 -1.767019 18 6 0 2.659022 -0.984275 1.074835 19 6 0 -5.286139 -0.988394 0.208169 20 6 0 -4.810074 -0.419803 -2.100273 21 6 0 -3.203778 2.529756 1.300523 22 6 0 2.417582 -1.300391 2.383231 23 6 0 -5.695400 -0.787347 -1.100644 24 6 0 3.954072 -0.573987 0.498436 25 6 0 -2.799267 3.644584 -0.421973 26 6 0 5.152259 -0.726574 1.207345 27 6 0 3.990503 -0.017022 -0.785794 28 6 0 6.357688 -0.323872 0.655585 29 6 0 5.190535 0.387182 -1.349124 30 6 0 6.379747 0.236129 -0.627243 31 6 0 7.625946 0.652950 -1.204312 32 1 0 -1.530209 -1.997644 1.061669 33 1 0 -0.313025 1.081602 1.107509 34 1 0 -1.735194 0.429376 1.952608 35 1 0 -0.160319 -2.178867 -1.666829 36 1 0 -1.815101 -2.714643 -1.308506 37 1 0 -0.436396 -3.527075 -0.546704 38 1 0 -1.012709 1.183287 -1.366106 39 1 0 -2.758108 0.033312 -2.532454 40 1 0 -5.983041 -1.274848 0.985310 41 1 0 -5.163980 -0.273350 -3.113406 42 1 0 -3.613125 2.120639 2.212750 43 1 0 3.102497 -1.307218 3.218094 44 1 0 -2.866898 4.390553 -1.200589 45 1 0 5.152772 -1.174203 2.194893 46 1 0 3.064218 0.097117 -1.336116 47 1 0 7.280695 -0.446806 1.210491 48 1 0 5.210193 0.820080 -2.342810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599898 4.266376 6.292658 0.000000 5 N 5.073734 3.506610 6.083424 2.957298 0.000000 6 N 2.560114 5.326234 8.705738 3.094916 4.810880 7 N 5.960644 4.643306 6.400527 2.824591 1.353463 8 N 7.159231 4.713927 5.975944 4.773208 2.188179 9 N 9.348039 12.813862 15.748214 9.486649 11.058633 10 C 3.851066 2.891727 5.669524 1.406729 2.467396 11 C 2.834487 3.107307 6.372483 2.392313 3.829917 12 C 3.663061 2.940649 6.368663 2.407092 1.449619 13 C 5.014796 2.369919 4.133587 2.419612 2.855133 14 C 3.920871 4.115324 6.398707 2.823899 5.019498 15 C 1.745048 4.151703 7.838997 3.014549 4.311849 16 C 5.234237 1.352251 3.588345 3.734384 3.369536 17 C 6.251302 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247139 9.962934 4.363003 5.656116 19 C 6.542566 2.333216 2.343797 4.864673 4.395151 20 C 7.400015 4.108183 2.353820 4.133915 4.586349 21 C 5.942862 3.576955 5.813206 4.189443 1.340487 22 C 1.715562 6.006576 10.146956 5.111246 5.867913 23 C 7.497679 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622058 11.115766 5.148914 6.606780 25 C 7.097827 5.188739 6.301246 4.032983 2.089253 26 C 4.705642 8.724173 12.422787 6.530649 7.789059 27 C 4.968937 8.020890 11.039550 4.835885 6.609368 28 C 6.079628 9.992355 13.521554 7.446490 8.794828 29 C 6.287199 9.382032 12.256419 6.007839 7.765108 30 C 6.759446 10.288408 13.446887 7.222849 8.784888 31 C 8.190483 11.681278 14.707472 8.451269 10.023120 32 H 2.775281 2.360256 6.080102 3.304466 4.075738 33 H 3.334532 3.904169 7.419209 2.568646 2.075251 34 H 3.346040 2.317231 6.386494 3.352831 2.059631 35 H 4.387962 4.966486 6.945146 2.534409 5.202440 36 H 4.787586 3.924963 5.467801 3.116327 5.151490 37 H 3.827545 4.629336 7.092708 3.850252 5.928581 38 H 5.212926 4.584274 6.350718 0.972466 2.488877 39 H 6.458439 4.491683 4.493320 2.328601 3.847704 40 H 6.948979 2.570443 2.608375 5.836207 5.085340 41 H 8.352834 5.191097 2.597624 4.752809 5.391983 42 H 5.822932 3.152823 5.825067 4.845594 2.128035 43 H 2.452448 6.815649 11.105681 6.150810 6.683403 44 H 8.043883 6.190795 6.756446 4.633738 3.130106 45 H 4.439305 8.714739 12.667093 7.041144 8.081543 46 H 4.898186 7.387380 10.111360 3.882193 5.891543 47 H 6.780266 10.858736 14.518105 8.493276 9.731311 48 H 7.108246 9.845515 12.366833 6.148317 8.026224 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612547 10.697914 12.767894 0.000000 10 C 3.203379 2.980927 4.424073 10.334272 0.000000 11 C 2.491427 4.471348 5.864649 10.046162 1.558375 12 C 3.551062 2.430197 3.603350 10.353224 1.548997 13 C 4.652165 3.361867 4.203295 11.780235 1.536037 14 C 3.034526 5.407029 6.926099 10.127914 2.553815 15 C 1.297424 4.929544 6.487617 8.869557 2.546985 16 C 5.509462 4.205399 4.389558 12.885800 2.574306 17 C 5.475739 3.644349 4.509944 12.167575 2.548410 18 C 1.379284 6.027047 7.802502 6.864833 4.411186 19 C 6.842338 5.099603 4.859978 14.184187 3.864219 20 C 6.815252 4.634750 4.967913 13.523809 3.842658 21 C 6.049059 2.199935 1.323606 12.300790 3.533921 22 C 2.314160 6.502312 7.984997 7.766154 4.791665 23 C 7.380633 5.253415 5.111338 14.449640 4.328432 24 C 2.458210 6.738666 8.669560 5.389340 5.515957 25 C 6.440661 1.321884 1.355362 11.802708 4.085028 26 C 3.736022 7.974253 9.821096 4.831787 6.818798 27 C 2.841323 6.461770 8.566182 4.832345 5.546838 28 C 4.873828 8.820950 10.747522 3.509326 7.912047 29 C 4.223921 7.475516 9.609646 3.509790 6.841011 30 C 5.069628 8.599517 10.651996 2.595179 7.922532 31 C 6.470770 9.730491 11.798610 1.159993 9.244014 32 H 3.327947 4.961069 5.978735 10.940127 2.140769 33 H 2.963640 2.720371 4.198929 9.368004 2.164683 34 H 3.990778 3.305019 3.917092 10.997448 2.197734 35 H 2.808370 5.334547 7.110477 9.347132 2.829927 36 H 4.068583 5.512327 6.830480 11.091606 2.771294 37 H 3.275030 6.411619 7.883652 10.194430 3.500352 38 H 3.769356 1.992635 4.082499 9.652586 1.934928 39 H 5.246927 3.540002 4.826449 11.463839 2.713404 40 H 7.577857 5.922425 5.387627 15.027214 4.725769 41 H 7.554733 5.218245 5.569385 13.929812 4.711392 42 H 6.374985 3.227743 2.152822 12.896829 3.924972 43 H 3.356717 7.350434 8.732392 7.730775 5.807823 44 H 7.161893 2.101101 2.150388 12.001390 4.923956 45 H 4.091005 8.430868 10.131148 5.633759 7.126029 46 H 2.472408 5.646692 7.817568 5.650009 4.744172 47 H 5.836494 9.801986 11.669113 3.492051 8.899937 48 H 4.856339 7.560021 9.748397 3.492512 7.153999 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166984 3.088382 1.393891 3.838015 4.492071 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672784 4.411546 5.890144 4.293267 2.217670 19 C 4.447795 4.387818 2.448942 4.861072 5.831809 20 C 4.744613 4.798033 2.438513 4.689409 6.168575 21 C 4.829763 2.528396 3.456396 6.032852 5.414017 22 C 3.915461 4.551061 6.181980 4.770536 2.436318 23 C 5.075499 5.073332 2.792495 5.193698 6.529357 24 C 4.941010 5.523367 7.021052 5.352717 3.585949 25 C 5.612395 3.475148 4.082740 6.531265 6.171751 26 C 6.160047 6.702880 8.326528 6.588479 4.722504 27 C 5.225865 5.710045 7.008857 5.442165 4.126441 28 C 7.353917 7.816503 9.424268 7.674042 5.972482 29 C 6.587249 6.980405 8.277334 6.710043 5.511135 30 C 7.538296 7.938127 9.403705 7.727690 6.302803 31 C 8.919003 9.261752 10.705436 9.041691 7.719909 32 H 1.093370 2.820465 2.635077 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184149 2.624530 34 H 2.746417 1.088995 2.863248 4.224678 3.072343 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245532 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780688 3.754840 39 H 3.754625 3.880245 2.130405 3.633756 4.938849 40 H 5.160705 5.067992 3.424296 5.641647 6.474508 41 H 5.625669 5.706039 3.422494 5.392158 7.024246 42 H 4.987946 2.864166 3.752786 6.272079 5.569088 43 H 4.950316 5.421680 7.181546 5.813786 3.495957 44 H 6.467529 4.458257 4.880718 7.254565 7.021154 45 H 6.338561 6.920611 8.607335 6.861663 4.845966 46 H 4.582874 5.062851 6.147758 4.727707 3.726422 47 H 8.289244 8.742244 10.415553 8.629909 6.866062 48 H 7.054416 7.379909 8.513125 7.064608 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796698 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512205 4.146604 6.838989 4.231648 4.779696 22 C 6.655546 7.280629 1.367524 8.010965 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769769 1.475712 9.254052 9.142610 25 C 4.684388 4.172358 7.311614 5.295856 4.835212 26 C 9.124103 9.134303 2.510020 10.489378 10.501549 27 C 8.073701 7.529189 2.484021 9.380171 8.907314 28 C 10.313385 10.123057 3.780481 11.671353 11.503168 29 C 9.392484 8.694722 3.763646 10.680734 10.061195 30 C 10.434966 9.928169 4.269690 11.759688 11.305404 31 C 11.782698 11.147545 5.704853 13.092404 12.514317 32 H 2.751626 3.851081 4.310075 3.981715 4.821304 33 H 4.138235 4.472326 3.619666 5.461278 5.724294 34 H 2.923688 4.160111 4.698726 4.202660 5.157697 35 H 4.564429 3.834093 4.110043 5.586311 4.990231 36 H 3.375771 3.006452 5.356516 4.162733 3.855262 37 H 4.557373 4.631749 4.321671 5.525825 5.585497 38 H 3.997464 2.872396 4.913057 5.045468 4.186751 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413438 4.633236 7.090499 4.059977 5.146718 43 H 7.572832 8.317699 2.212357 8.917988 9.575036 44 H 5.568860 4.711391 8.037545 6.063860 5.265443 45 H 9.262024 9.535382 2.740326 10.627909 10.875471 46 H 7.296744 6.558384 2.673253 8.561051 7.928153 47 H 11.252748 11.158065 4.654797 12.618371 12.535892 48 H 9.717814 8.765438 4.630818 10.952217 10.099599 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793429 8.844268 0.000000 24 C 7.842919 2.537896 9.783398 0.000000 25 C 2.091282 7.716053 5.337620 8.015677 0.000000 26 C 8.968597 3.031573 11.090636 1.400532 9.218919 27 C 7.911793 3.763487 9.721586 1.400280 7.722739 28 C 9.999039 4.411665 12.189179 2.421699 10.037909 29 C 9.059567 4.946478 10.951933 2.422017 8.677973 30 C 10.040964 5.207937 12.127687 2.794163 9.793570 31 C 11.272955 6.619143 13.399382 4.229348 10.874143 32 H 4.832726 4.221107 4.846569 5.693976 5.970464 33 H 3.238959 3.841559 6.110554 4.617365 3.884533 34 H 2.644533 4.519190 5.146455 5.957272 4.136236 35 H 6.343418 4.880603 5.735330 4.918559 6.513547 36 H 6.019898 5.791773 4.337557 6.413330 6.495713 37 H 6.910562 4.657020 5.955676 5.393446 7.551915 38 H 3.704682 5.656243 5.087383 5.588689 3.184519 39 H 4.595929 7.261577 3.369160 7.389754 4.182954 40 H 4.722148 8.516180 2.161388 9.973689 6.026414 41 H 5.584135 9.420611 2.144251 9.811965 5.309038 42 H 1.080325 6.935557 4.875534 8.213547 3.150641 43 H 7.626832 1.079885 9.814518 2.942677 8.520637 44 H 3.135540 8.553148 5.900937 8.605752 1.080410 45 H 9.184287 2.744569 11.344296 2.162199 9.659380 46 H 7.222005 4.025508 8.807305 2.146580 6.913800 47 H 10.899183 5.074820 13.184702 3.404353 11.000457 48 H 9.326938 5.884772 11.093185 3.404988 8.707404 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073744 7.527797 8.391041 33 H 5.757499 4.828242 6.832130 6.066831 6.965443 34 H 7.023435 6.362524 8.230698 7.672610 8.517350 35 H 6.212368 4.762260 7.163730 5.942826 7.048788 36 H 7.669813 6.423038 8.738874 7.661716 8.736515 37 H 6.492501 5.654651 7.606944 6.901278 7.786399 38 H 6.948169 5.177802 7.789834 6.254144 7.489422 39 H 8.782793 6.971163 9.663794 8.044031 9.336561 40 H 11.151001 10.207376 12.381708 11.535196 12.558739 41 H 11.193708 9.449235 12.122569 10.524494 11.819400 42 H 9.270892 8.448433 10.383522 9.653821 10.558146 43 H 2.929468 4.299335 4.257898 5.300036 5.282889 44 H 9.812748 8.162274 10.524456 8.998404 10.153246 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279825 3.311404 0.000000 34 H 9.881653 2.593496 1.778245 0.000000 35 H 8.298134 3.058454 4.283799 4.731119 0.000000 36 H 10.024215 2.492585 4.743927 4.530575 1.775881 37 H 9.105296 2.474359 4.898117 4.856640 1.774419 38 H 8.656430 4.034876 2.572678 3.479114 3.481535 39 H 10.486968 4.306999 4.508512 4.617251 3.520164 40 H 13.918167 4.511761 6.141407 4.678061 6.461825 41 H 12.964754 5.797304 6.571437 6.157508 5.546188 42 H 11.838376 4.756447 3.632054 2.540605 6.742311 43 H 6.622803 5.156435 4.671918 5.293436 5.938705 44 H 11.138647 6.907504 4.774803 5.187902 7.120409 45 H 4.583630 6.828212 6.012154 7.076315 6.644635 46 H 4.597356 5.589826 4.283256 5.827560 3.960696 47 H 2.675805 8.947585 7.746691 9.088712 8.163804 48 H 2.675812 8.059967 6.517594 8.175675 6.188137 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152549 4.691472 2.393581 0.000000 40 H 4.970547 6.179391 6.022939 4.948347 0.000000 41 H 4.520239 6.286870 4.733698 2.493945 4.298062 42 H 6.245966 7.042931 4.522058 5.254041 4.318848 43 H 6.830353 5.623632 6.644730 8.319407 9.355928 44 H 7.183434 8.308053 3.708364 4.557548 6.825340 45 H 7.949717 6.655160 7.500108 9.294510 11.201766 46 H 5.631563 5.100220 4.219241 5.944306 9.440561 47 H 9.706798 8.492897 8.836097 10.724632 13.291466 48 H 7.932137 7.348995 6.309547 8.009295 11.863963 41 42 43 44 45 41 H 0.000000 42 H 6.041877 0.000000 43 H 10.463815 7.606609 0.000000 44 H 5.539625 4.166563 9.360718 0.000000 45 H 11.637222 9.364681 2.295269 10.334936 0.000000 46 H 8.426104 7.827899 4.765969 7.323256 4.294920 47 H 13.175587 11.237065 4.714671 11.497260 2.454834 48 H 10.460061 10.014766 6.315967 8.904625 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291884574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870715773 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 961. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 961. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2416 722. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003526 -0.000002263 2 9 0.000000386 -0.000002278 -0.000000365 3 9 -0.000000290 0.000002017 0.000000486 4 8 -0.000000281 0.000001648 0.000000669 5 7 0.000000361 -0.000000917 0.000003263 6 7 0.000000104 -0.000000404 -0.000001653 7 7 -0.000000078 0.000000658 0.000004224 8 7 0.000000192 -0.000000773 0.000005629 9 7 -0.000000376 0.000001950 -0.000000517 10 6 -0.000000009 0.000000185 0.000000076 11 6 0.000000005 -0.000000335 -0.000001795 12 6 0.000000272 -0.000001326 0.000001551 13 6 -0.000000085 0.000000667 0.000000291 14 6 -0.000000250 0.000001151 -0.000003049 15 6 0.000000155 -0.000001246 -0.000001841 16 6 0.000000054 -0.000000582 -0.000000054 17 6 -0.000000424 0.000002374 0.000000565 18 6 0.000000255 -0.000001537 -0.000001795 19 6 0.000000071 -0.000000147 0.000000081 20 6 -0.000000459 0.000002880 0.000000676 21 6 0.000000309 -0.000001649 0.000004177 22 6 0.000000480 -0.000003213 -0.000002210 23 6 -0.000000353 0.000001588 0.000000318 24 6 0.000000083 -0.000000782 -0.000001555 25 6 0.000000074 0.000000642 0.000005480 26 6 0.000000209 -0.000001817 -0.000002046 27 6 -0.000000166 0.000000868 -0.000000740 28 6 0.000000180 -0.000001108 -0.000001717 29 6 -0.000000411 0.000001654 -0.000000626 30 6 -0.000000207 0.000000585 -0.000000936 31 6 -0.000000072 0.000001376 -0.000000902 32 1 0.000000178 -0.000001382 -0.000002164 33 1 0.000000292 -0.000001501 0.000001602 34 1 0.000000491 -0.000002584 0.000001098 35 1 -0.000000428 0.000002168 -0.000002729 36 1 -0.000000363 0.000001734 -0.000003041 37 1 -0.000000211 0.000000696 -0.000004426 38 1 -0.000000307 0.000001758 0.000001932 39 1 -0.000000580 0.000003368 0.000000784 40 1 0.000000184 -0.000001150 -0.000000191 41 1 -0.000000702 0.000004206 0.000000950 42 1 0.000000592 -0.000002884 0.000003745 43 1 0.000000689 -0.000004344 -0.000002306 44 1 -0.000000148 0.000001638 0.000006568 45 1 0.000000499 -0.000003099 -0.000002649 46 1 -0.000000294 0.000001673 -0.000000447 47 1 0.000000293 -0.000001858 -0.000002166 48 1 -0.000000496 0.000002957 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000001811 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 0.000000052 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -1.14D-11 DEPred=-5.00D-12 R= 2.28D+00 Trust test= 2.28D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-6.10274626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410526D-03 Skip linear search -- no minimum in search direction. 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 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 -0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 -0.00000 0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 -0.00000 1.90045 A25 1.94868 -0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 0.00000 -0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 -0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 0.00000 0.00000 -0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 -0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 -0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 0.00000 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1.05839 -0.00000 0.00000 -0.00001 -0.00001 1.05838 D12 3.12152 -0.00000 0.00000 -0.00001 -0.00001 3.12151 D13 1.97335 -0.00000 0.00000 -0.00003 -0.00003 1.97333 D14 -2.22349 -0.00000 0.00000 -0.00003 -0.00003 -2.22351 D15 -0.16035 -0.00000 0.00000 -0.00003 -0.00003 -0.16038 D16 -0.01600 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D18 -3.02902 0.00000 0.00000 0.00001 0.00001 -3.02900 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00001 -0.00001 -3.13799 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12640 D24 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 0.00000 0.00000 3.13860 D30 -0.92113 0.00000 0.00000 0.00000 0.00000 -0.92113 D31 1.25055 -0.00000 0.00000 0.00000 0.00000 1.25055 D32 -2.98698 0.00000 0.00000 0.00000 0.00000 -2.98698 D33 -2.99194 0.00000 0.00000 0.00000 0.00000 -2.99194 D34 -0.82026 -0.00000 0.00000 0.00000 0.00000 -0.82026 D35 1.22539 0.00000 0.00000 0.00000 0.00000 1.22539 D36 1.17489 0.00000 0.00000 0.00000 0.00000 1.17490 D37 -2.93661 -0.00000 0.00000 0.00000 0.00000 -2.93661 D38 -0.89096 0.00000 0.00000 0.00000 0.00000 -0.89096 D39 1.23017 -0.00000 0.00000 -0.00000 -0.00000 1.23017 D40 -0.85397 -0.00000 0.00000 -0.00000 -0.00000 -0.85398 D41 -2.96117 -0.00000 0.00000 -0.00000 -0.00000 -2.96117 D42 -2.99822 -0.00000 0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 0.00000 -0.00000 -0.00000 1.20082 D44 -0.90637 -0.00000 0.00000 -0.00000 -0.00000 -0.90638 D45 -0.88802 -0.00000 0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 0.00000 0.00000 -0.00000 -0.00000 -2.97216 D47 1.20383 -0.00000 0.00000 -0.00000 -0.00000 1.20383 D48 -3.07151 0.00000 0.00000 -0.00000 -0.00000 -3.07151 D49 0.06364 0.00000 0.00000 -0.00000 -0.00000 0.06364 D50 1.14881 0.00000 0.00000 -0.00000 -0.00000 1.14881 D51 -1.99922 0.00000 0.00000 -0.00000 -0.00000 -1.99922 D52 -0.96988 -0.00000 0.00000 -0.00000 -0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 -0.00000 -0.00000 2.16527 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 -0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00001 0.00001 1.93001 D64 -1.22225 0.00000 0.00000 0.00001 0.00001 -1.22224 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95997 0.00000 0.00000 0.00001 0.00001 0.95998 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10474 D68 3.02619 0.00000 0.00000 0.00001 0.00001 3.02620 D69 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 -0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D88 0.00409 0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D90 0.21690 0.00000 0.00000 0.00002 0.00002 0.21692 D91 0.22994 0.00000 0.00000 0.00003 0.00003 0.22997 D92 -2.91002 0.00000 0.00000 0.00003 0.00003 -2.91000 D93 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 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 0.000026 0.000004 NO Predicted change in Energy=-1.840009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701355 2.596191 2 9 0 -3.549683 -0.999795 1.766540 3 9 0 -6.991870 -0.956834 -1.398951 4 8 0 -0.814830 0.236456 -1.265658 5 7 0 -2.119157 2.019122 0.700666 6 7 0 1.555765 -1.052706 0.249864 7 7 0 -1.848890 2.725757 -0.421602 8 7 0 -3.658738 3.572139 0.623471 9 7 0 8.633125 0.990387 -1.670457 10 6 0 -1.514144 -0.222383 -0.134592 11 6 0 -0.878722 -1.580873 0.288819 12 6 0 -1.367162 0.817507 1.004012 13 6 0 -2.998761 -0.433027 -0.467688 14 6 0 -0.818959 -2.561879 -0.886558 15 6 0 0.489495 -1.408425 0.897815 16 6 0 -3.943042 -0.806074 0.487351 17 6 0 -3.470916 -0.247503 -1.767015 18 6 0 2.659018 -0.984288 1.074836 19 6 0 -5.286140 -0.988376 0.208181 20 6 0 -4.810077 -0.419796 -2.100264 21 6 0 -3.203764 2.529751 1.300492 22 6 0 2.417580 -1.300408 2.383231 23 6 0 -5.695404 -0.787329 -1.100632 24 6 0 3.954064 -0.573989 0.498438 25 6 0 -2.799229 3.644579 -0.421998 26 6 0 5.152256 -0.726594 1.207335 27 6 0 3.990486 -0.016992 -0.785779 28 6 0 6.357681 -0.323878 0.655576 29 6 0 5.190514 0.387226 -1.349107 30 6 0 6.379731 0.236156 -0.627238 31 6 0 7.625925 0.652994 -1.204304 32 1 0 -1.530216 -1.997651 1.061676 33 1 0 -0.313008 1.081586 1.107498 34 1 0 -1.735180 0.429376 1.952605 35 1 0 -0.160327 -2.178897 -1.666821 36 1 0 -1.815112 -2.714661 -1.308496 37 1 0 -0.436412 -3.527097 -0.546688 38 1 0 -1.012696 1.183265 -1.366115 39 1 0 -2.758109 0.033301 -2.532452 40 1 0 -5.983043 -1.274821 0.985324 41 1 0 -5.163984 -0.273343 -3.113397 42 1 0 -3.613124 2.120633 2.212714 43 1 0 3.102496 -1.307232 3.218094 44 1 0 -2.866848 4.390548 -1.200614 45 1 0 5.152775 -1.174249 2.194870 46 1 0 3.064197 0.097161 -1.336092 47 1 0 7.280692 -0.446825 1.210472 48 1 0 5.210166 0.820150 -2.342782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755356 4.676626 0.000000 4 O 4.599902 4.266376 6.292657 0.000000 5 N 5.073739 3.506616 6.083423 2.957296 0.000000 6 N 2.560114 5.326228 8.705737 3.094910 4.810864 7 N 5.960646 4.643318 6.400541 2.824594 1.353463 8 N 7.159240 4.713924 5.975914 4.773197 2.188179 9 N 9.348038 12.813843 15.748202 9.486628 11.058576 10 C 3.851069 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107305 6.372486 2.392313 3.829917 12 C 3.663066 2.940652 6.368662 2.407092 1.449619 13 C 5.014798 2.369919 4.133588 2.419611 2.855134 14 C 3.920867 4.115323 6.398715 2.823900 5.019499 15 C 1.745048 4.151700 7.838998 3.014549 4.311845 16 C 5.234239 1.352251 3.588344 3.734384 3.369539 17 C 6.251305 3.613607 3.610504 2.745973 3.613072 18 C 2.534346 6.247132 9.962932 4.362997 5.656097 19 C 6.542568 2.333216 2.343797 4.864672 4.395153 20 C 7.400018 4.108183 2.353820 4.133913 4.586347 21 C 5.942872 3.576948 5.813176 4.189432 1.340487 22 C 1.715562 6.006572 10.146955 5.111244 5.867904 23 C 7.497682 3.587469 1.341101 4.989526 4.889824 24 C 3.981616 7.622047 11.115760 5.148903 6.606749 25 C 7.097832 5.188746 6.301244 4.032977 2.089253 26 C 4.705643 8.724167 12.422783 6.530641 7.789039 27 C 4.968934 8.020872 11.039539 4.835864 6.609313 28 C 6.079629 9.992345 13.521547 7.446478 8.794798 29 C 6.287197 9.382011 12.256405 6.007816 7.765047 30 C 6.759445 10.288392 13.446877 7.222831 8.784839 31 C 8.190482 11.681260 14.707460 8.451249 10.023066 32 H 2.775282 2.360253 6.080103 3.304466 4.075739 33 H 3.334538 3.904171 7.419208 2.568646 2.075250 34 H 3.346045 2.317234 6.386493 3.352831 2.059632 35 H 4.387958 4.966486 6.945155 2.534410 5.202440 36 H 4.787583 3.924964 5.467812 3.116326 5.151493 37 H 3.827538 4.629334 7.092717 3.850253 5.928581 38 H 5.212929 4.584275 6.350718 0.972466 2.488875 39 H 6.458443 4.491682 4.493320 2.328600 3.847701 40 H 6.948981 2.570444 2.608374 5.836207 5.085343 41 H 8.352837 5.191097 2.597624 4.752808 5.391980 42 H 5.822944 3.152803 5.825019 4.845580 2.128034 43 H 2.452448 6.815644 11.105679 6.150808 6.683393 44 H 8.043886 6.190805 6.756451 4.633734 3.130107 45 H 4.439307 8.714739 12.667092 7.041140 8.081539 46 H 4.898182 7.387357 10.111347 3.882165 5.891475 47 H 6.780268 10.858730 14.518100 8.493266 9.731288 48 H 7.108244 9.845490 12.366817 6.148290 8.026150 6 7 8 9 10 6 N 0.000000 7 N 5.130237 0.000000 8 N 6.979959 2.254793 0.000000 9 N 7.612548 10.697840 12.767829 0.000000 10 C 3.203371 2.980933 4.424064 10.334252 0.000000 11 C 2.491426 4.471352 5.864641 10.046162 1.558375 12 C 3.551048 2.430196 3.603349 10.353184 1.548997 13 C 4.652160 3.361881 4.203279 11.780218 1.536037 14 C 3.034530 5.407036 6.926089 10.127931 2.553816 15 C 1.297424 4.929540 6.487612 8.869557 2.546984 16 C 5.509457 4.205413 4.389545 12.885783 2.574307 17 C 5.475735 3.644363 4.509919 12.167559 2.548410 18 C 1.379284 6.027022 7.802487 6.864833 4.411178 19 C 6.842335 5.099618 4.859959 14.184172 3.864219 20 C 6.815250 4.634764 4.967883 13.523795 3.842657 21 C 6.049045 2.199934 1.323606 12.300737 3.533910 22 C 2.314160 6.502297 7.984993 7.766153 4.791662 23 C 7.380631 5.253429 5.111311 14.449626 4.328432 24 C 2.458210 6.738625 8.669531 5.389340 5.515945 25 C 6.440641 1.321884 1.355363 11.802631 4.085026 26 C 3.736020 7.974222 9.821081 4.831786 6.818789 27 C 2.841325 6.461703 8.566124 4.832345 5.546818 28 C 4.873827 8.820907 10.747494 3.509326 7.912036 29 C 4.223922 7.475440 9.609579 3.509791 6.840988 30 C 5.069627 8.599454 10.651945 2.595179 7.922514 31 C 6.470770 9.730421 11.798551 1.159993 9.243995 32 H 3.327948 4.961074 5.978728 10.940129 2.140769 33 H 2.963621 2.720364 4.198934 9.367958 2.164683 34 H 3.990766 3.305019 3.917095 10.997411 2.197734 35 H 2.808373 5.334552 7.110466 9.347148 2.829928 36 H 4.068586 5.512338 6.830469 11.091621 2.771296 37 H 3.275039 6.411624 7.883642 10.194461 3.500352 38 H 3.769343 1.992638 4.082488 9.652548 1.934928 39 H 5.246924 3.540013 4.826423 11.463824 2.713404 40 H 7.577854 5.922439 5.387611 15.027199 4.725769 41 H 7.554731 5.218257 5.569352 13.929799 4.711391 42 H 6.374973 3.227742 2.152822 12.896786 3.924957 43 H 3.356717 7.350416 8.732389 7.730772 5.807819 44 H 7.161872 2.101101 2.150388 12.001301 4.923956 45 H 4.091002 8.430854 10.131153 5.633759 7.126027 46 H 2.472411 5.646612 7.817494 5.650010 4.744145 47 H 5.836493 9.801950 11.669095 3.492049 8.899928 48 H 4.856341 7.559930 9.748310 3.492513 7.153973 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075549 0.000000 15 C 1.507525 2.900556 3.870908 2.495294 0.000000 16 C 3.166984 3.088383 1.393891 3.838017 4.492070 17 C 3.567043 3.638491 1.394848 3.628280 4.912627 18 C 3.672783 4.411531 5.890138 4.293271 2.217670 19 C 4.447796 4.387818 2.448942 4.861077 5.831809 20 C 4.744615 4.798032 2.438513 4.689417 6.168576 21 C 4.829755 2.528396 3.456377 6.032842 5.414013 22 C 3.915461 4.551053 6.181977 4.770536 2.436318 23 C 5.075501 5.073332 2.792495 5.193705 6.529358 24 C 4.941009 5.523343 7.021043 5.352725 3.585948 25 C 5.612393 3.475148 4.082740 6.531263 6.171746 26 C 6.160045 6.702865 8.326522 6.588480 4.722504 27 C 5.225865 5.710003 7.008840 5.442184 4.126441 28 C 7.353916 7.816481 9.424258 7.674047 5.972482 29 C 6.587249 6.980361 8.277315 6.710063 5.511135 30 C 7.538295 7.938092 9.403689 7.727702 6.302802 31 C 8.919002 9.261714 10.705419 9.041706 7.719909 32 H 1.093370 2.820466 2.635076 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184146 2.624525 34 H 2.746417 1.088995 2.863249 4.224678 3.072339 35 H 2.167545 4.191448 3.541566 1.090542 2.755586 36 H 2.171109 4.245534 2.704410 1.092564 3.447502 37 H 2.163677 4.706013 4.018102 1.092474 2.726292 38 H 3.224471 2.424237 2.713673 3.780689 3.754838 39 H 3.754627 3.880244 2.130405 3.633762 4.938850 40 H 5.160706 5.067992 3.424296 5.641651 6.474508 41 H 5.625672 5.706038 3.422494 5.392166 7.024248 42 H 4.987933 2.864165 3.752756 6.272062 5.569083 43 H 4.950316 5.421671 7.181543 5.813786 3.495956 44 H 6.467528 4.458257 4.880723 7.254565 7.021148 45 H 6.338559 6.920608 8.607332 6.861656 4.845965 46 H 4.582874 5.062798 6.147738 4.727734 3.726422 47 H 8.289243 8.742228 10.415545 8.629909 6.866061 48 H 7.054416 7.379856 8.513102 7.064634 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630543 6.796694 0.000000 19 C 1.383865 2.783043 7.992286 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512187 4.146578 6.838977 4.231625 4.779667 22 C 6.655543 7.280628 1.367524 8.010962 8.550804 23 C 2.364912 2.384077 8.635265 1.385968 1.384972 24 C 7.900524 7.769761 1.475712 9.254044 9.142603 25 C 4.684392 4.172354 7.311592 5.295859 4.835208 26 C 9.124097 9.134297 2.510020 10.489373 10.501544 27 C 8.073685 7.529175 2.484021 9.380157 8.907303 28 C 10.313376 10.123048 3.780481 11.671345 11.503160 29 C 9.392465 8.694705 3.763646 10.680717 10.061181 30 C 10.434951 9.928155 4.269689 11.759675 11.305392 31 C 11.782682 11.147530 5.704852 13.092389 12.514303 32 H 2.751624 3.851081 4.310076 3.981715 4.821305 33 H 4.138236 4.472325 3.619646 5.461278 5.724292 34 H 2.923690 4.160110 4.698712 4.202661 5.157696 35 H 4.564432 3.834100 4.110046 5.586316 4.990239 36 H 3.375775 3.006459 5.356519 4.162740 3.855272 37 H 4.557374 4.631754 4.321679 5.525829 5.585505 38 H 3.997466 2.872397 4.913044 5.045469 4.186751 39 H 3.350795 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865429 8.647407 1.082440 3.409952 41 H 3.839256 2.163306 8.902028 3.399864 1.083115 42 H 3.413405 4.633199 7.090491 4.059935 5.146674 43 H 7.572828 8.317697 2.212356 8.917985 9.575035 44 H 5.568869 4.711393 8.037520 6.063868 5.265445 45 H 9.262023 9.535378 2.740326 10.627908 10.875468 46 H 7.296724 6.558367 2.673252 8.561033 7.928139 47 H 11.252741 11.158057 4.654798 12.618365 12.535885 48 H 9.717792 8.765419 4.630817 10.952197 10.099582 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793400 8.844267 0.000000 24 C 7.842895 2.537896 9.783392 0.000000 25 C 2.091282 7.716042 5.337619 8.015639 0.000000 26 C 8.968586 3.031575 11.090632 1.400531 9.218893 27 C 7.911742 3.763484 9.721574 1.400280 7.722672 28 C 9.999018 4.411666 12.189172 2.421699 10.037869 29 C 9.059509 4.946476 10.951919 2.422017 8.677896 30 C 10.040922 5.207935 12.127675 2.794162 9.793507 31 C 11.272905 6.619142 13.399369 4.229348 10.874071 32 H 4.832718 4.221108 4.846570 5.693977 5.970464 33 H 3.238966 3.841549 6.110554 4.617335 3.884532 34 H 2.644535 4.519182 5.146455 5.957251 4.136238 35 H 6.343408 4.880602 5.735338 4.918566 6.513544 36 H 6.019886 5.791774 4.337566 6.413336 6.495713 37 H 6.910552 4.657022 5.955684 5.393461 7.551913 38 H 3.704673 5.656237 5.087384 5.588667 3.184513 39 H 4.595905 7.261576 3.369160 7.389747 4.182946 40 H 4.722128 8.516177 2.161388 9.973682 6.026419 41 H 5.584104 9.420611 2.144251 9.811959 5.309031 42 H 1.080325 6.935560 4.875489 8.213529 3.150641 43 H 7.626831 1.079885 9.814516 2.942676 8.520625 44 H 3.135540 8.553135 5.900943 8.605710 1.080410 45 H 9.184295 2.744574 11.344294 2.162199 9.659372 46 H 7.221939 4.025503 8.807290 2.146579 6.913718 47 H 10.899171 5.074823 13.184696 3.404353 11.000425 48 H 9.326864 5.884769 11.093168 3.404988 8.707308 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073745 7.527797 8.391042 33 H 5.757481 4.828191 6.832105 6.066779 6.965401 34 H 7.023423 6.362487 8.230679 7.672569 8.517318 35 H 6.212366 4.762281 7.163732 5.942848 7.048800 36 H 7.669813 6.423054 8.738877 7.661733 8.736526 37 H 6.492506 5.654683 7.606955 6.901312 7.786423 38 H 6.948153 5.177763 7.789812 6.254101 7.489388 39 H 8.782786 6.971150 9.663785 8.044016 9.336548 40 H 11.150997 10.207362 12.381701 11.535180 12.558726 41 H 11.193702 9.449225 12.122561 10.524482 11.819388 42 H 9.270889 8.448390 10.383510 9.653772 10.558112 43 H 2.929472 4.299331 4.257900 5.300032 5.282887 44 H 9.812716 8.162201 10.524410 8.998318 10.153175 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797730 0.000000 33 H 8.279781 3.311404 0.000000 34 H 9.881617 2.593496 1.778245 0.000000 35 H 8.298148 3.058454 4.283796 4.731119 0.000000 36 H 10.024228 2.492586 4.743926 4.530577 1.775881 37 H 9.105323 2.474358 4.898114 4.856639 1.774419 38 H 8.656393 4.034875 2.572676 3.479113 3.481536 39 H 10.486953 4.307000 4.508510 4.617250 3.520172 40 H 13.918153 4.511761 6.141407 4.678062 6.461830 41 H 12.964742 5.797305 6.571435 6.157507 5.546197 42 H 11.838336 4.756433 3.632064 2.540607 6.742296 43 H 6.622801 5.156436 4.671908 5.293428 5.938704 44 H 11.138565 6.907505 4.774800 5.187904 7.120408 45 H 4.583631 6.828212 6.012150 7.076314 6.644624 46 H 4.597357 5.589826 4.283192 5.827513 3.960729 47 H 2.675804 8.947586 7.746672 9.088698 8.163802 48 H 2.675812 8.059968 6.517532 8.175627 6.188166 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152555 4.691478 2.393581 0.000000 40 H 4.970553 6.179395 6.022940 4.948347 0.000000 41 H 4.520249 6.286879 4.733698 2.493945 4.298062 42 H 6.245945 7.042915 4.522046 5.254009 4.318809 43 H 6.830354 5.623634 6.644723 8.319405 9.355925 44 H 7.183438 8.308053 3.708360 4.557545 6.825350 45 H 7.949710 6.655152 7.500101 9.294506 11.201766 46 H 5.631586 5.100262 4.219191 5.944292 9.440543 47 H 9.706798 8.492903 8.836078 10.724623 13.291462 48 H 7.932160 7.349038 6.309496 8.009277 11.863942 41 42 43 44 45 41 H 0.000000 42 H 6.041833 0.000000 43 H 10.463814 7.606615 0.000000 44 H 5.539625 4.166564 9.360702 0.000000 45 H 11.637218 9.364697 2.295281 10.334923 0.000000 46 H 8.426093 7.827840 4.765962 7.323170 4.294920 47 H 13.175580 11.237062 4.714676 11.497221 2.454835 48 H 10.460046 10.014701 6.315961 8.904518 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627183 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9307616860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8886447408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1453 420. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000442 -0.000003380 -0.000002404 2 9 0.000000370 -0.000002259 -0.000000358 3 9 -0.000000419 0.000001952 0.000000409 4 8 -0.000000204 0.000001637 0.000000590 5 7 -0.000000136 -0.000000896 0.000003243 6 7 -0.000000073 -0.000000353 -0.000001465 7 7 0.000000063 0.000000488 0.000003739 8 7 0.000000515 -0.000000883 0.000005735 9 7 -0.000000337 0.000001828 -0.000000636 10 6 0.000000006 0.000000100 0.000000303 11 6 0.000000100 -0.000000451 -0.000001767 12 6 0.000000371 -0.000001357 0.000001396 13 6 -0.000000167 0.000000726 0.000000081 14 6 -0.000000298 0.000001145 -0.000003142 15 6 0.000000241 -0.000001193 -0.000001809 16 6 0.000000203 -0.000000545 0.000000110 17 6 -0.000000488 0.000002509 0.000000530 18 6 0.000000201 -0.000001501 -0.000001784 19 6 -0.000000165 -0.000000189 -0.000000156 20 6 -0.000000500 0.000002833 0.000000710 21 6 0.000000427 -0.000001500 0.000004306 22 6 0.000000617 -0.000003314 -0.000002096 23 6 -0.000000036 0.000001579 0.000000509 24 6 0.000000140 -0.000000842 -0.000001517 25 6 -0.000000085 0.000000546 0.000005785 26 6 0.000000389 -0.000001610 -0.000002020 27 6 -0.000000174 0.000000944 -0.000001022 28 6 0.000000009 -0.000000987 -0.000001922 29 6 -0.000000026 0.000001434 -0.000000351 30 6 0.000000040 0.000000678 -0.000001257 31 6 -0.000000586 0.000001309 -0.000000511 32 1 0.000000212 -0.000001403 -0.000002151 33 1 0.000000302 -0.000001414 0.000001664 34 1 0.000000375 -0.000002569 0.000001084 35 1 -0.000000445 0.000002176 -0.000002697 36 1 -0.000000387 0.000001746 -0.000003041 37 1 -0.000000212 0.000000710 -0.000004457 38 1 -0.000000247 0.000001896 0.000001913 39 1 -0.000000570 0.000003367 0.000000815 40 1 0.000000246 -0.000001201 -0.000000164 41 1 -0.000000721 0.000004212 0.000000953 42 1 0.000000533 -0.000002767 0.000003755 43 1 0.000000754 -0.000004386 -0.000002337 44 1 -0.000000157 0.000001597 0.000006558 45 1 0.000000456 -0.000003031 -0.000002528 46 1 -0.000000296 0.000001589 -0.000000472 47 1 0.000000254 -0.000001807 -0.000002098 48 1 -0.000000537 0.000002840 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006558 RMS 0.000001806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000108 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 2.23D-11 DEPred=-1.84D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.03551321D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410518D-03 Quartic linear search produced a step of -0.67937. Iteration 1 RMS(Cart)= 0.00001813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 -0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 -0.00000 0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 0.00000 -0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 -0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 -0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 -0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 -0.00000 -0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 -0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 -0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 -0.00000 2.06082 R27 2.06465 0.00000 -0.00000 0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 -0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 -0.00000 -0.00000 0.00000 -0.00000 2.61910 R35 2.04552 -0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 -0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 -0.00000 0.00000 2.04152 R39 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 -0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 0.00000 2.61903 R46 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 -0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 -0.00000 0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 0.00000 1.56199 A2 1.87494 0.00000 -0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 0.00000 0.00000 -0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 -0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 -0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 -0.00000 0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92927 -0.00000 0.00000 0.00000 0.00000 1.92927 A12 1.92497 -0.00000 0.00000 -0.00000 0.00000 1.92497 A13 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 0.00000 -0.00000 0.00000 0.00000 1.92109 A15 1.94511 0.00000 -0.00000 0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 -0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 -0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 -0.00000 -0.00000 0.00000 -0.00000 1.87801 A24 1.90045 -0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 -0.00000 0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 -0.00000 0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 -0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 0.00000 -0.00000 0.00000 1.89216 A36 1.98579 -0.00000 -0.00000 0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 -0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 -0.00000 0.00000 -0.00000 2.04236 A41 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 -0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 -0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 -0.00000 0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 -0.00000 -0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A56 2.21417 -0.00000 -0.00000 0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.086500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701339 2.596189 2 9 0 -3.549685 -0.999799 1.766536 3 9 0 -6.991866 -0.956856 -1.398962 4 8 0 -0.814833 0.236472 -1.265655 5 7 0 -2.119174 2.019125 0.700674 6 7 0 1.555769 -1.052695 0.249863 7 7 0 -1.848919 2.725759 -0.421597 8 7 0 -3.658753 3.572144 0.623499 9 7 0 8.633142 0.990344 -1.670466 10 6 0 -1.514147 -0.222374 -0.134592 11 6 0 -0.878718 -1.580862 0.288815 12 6 0 -1.367172 0.817513 1.004015 13 6 0 -2.998762 -0.433024 -0.467691 14 6 0 -0.818951 -2.561863 -0.886566 15 6 0 0.489497 -1.408411 0.897813 16 6 0 -3.943043 -0.806078 0.487347 17 6 0 -3.470916 -0.247501 -1.767018 18 6 0 2.659021 -0.984278 1.074836 19 6 0 -5.286139 -0.988389 0.208173 20 6 0 -4.810076 -0.419803 -2.100270 21 6 0 -3.203772 2.529756 1.300515 22 6 0 2.417581 -1.300396 2.383231 23 6 0 -5.695401 -0.787343 -1.100639 24 6 0 3.954069 -0.573987 0.498437 25 6 0 -2.799257 3.644582 -0.421981 26 6 0 5.152258 -0.726581 1.207342 27 6 0 3.990498 -0.017011 -0.785788 28 6 0 6.357686 -0.323875 0.655582 29 6 0 5.190529 0.387197 -1.349118 30 6 0 6.379743 0.236136 -0.627241 31 6 0 7.625940 0.652962 -1.204309 32 1 0 -1.530211 -1.997646 1.061670 33 1 0 -0.313019 1.081598 1.107504 34 1 0 -1.735188 0.429376 1.952606 35 1 0 -0.160321 -2.178876 -1.666827 36 1 0 -1.815104 -2.714648 -1.308504 37 1 0 -0.436400 -3.527082 -0.546700 38 1 0 -1.012706 1.183280 -1.366110 39 1 0 -2.758110 0.033307 -2.532454 40 1 0 -5.983042 -1.274839 0.985315 41 1 0 -5.163982 -0.273351 -3.113403 42 1 0 -3.613122 2.120639 2.212741 43 1 0 3.102496 -1.307222 3.218095 44 1 0 -2.866885 4.390551 -1.200597 45 1 0 5.152773 -1.174219 2.194885 46 1 0 3.064211 0.097134 -1.336107 47 1 0 7.280694 -0.446814 1.210485 48 1 0 5.210185 0.820104 -2.342800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447614 0.000000 3 F 8.755353 4.676626 0.000000 4 O 4.599900 4.266376 6.292658 0.000000 5 N 5.073735 3.506611 6.083425 2.957298 0.000000 6 N 2.560114 5.326232 8.705738 3.094915 4.810875 7 N 5.960645 4.643309 6.400531 2.824592 1.353463 8 N 7.159233 4.713925 5.975938 4.773206 2.188179 9 N 9.348038 12.813856 15.748212 9.486644 11.058616 10 C 3.851067 2.891728 5.669524 1.406728 2.467396 11 C 2.834487 3.107307 6.372484 2.392313 3.829917 12 C 3.663063 2.940650 6.368663 2.407092 1.449619 13 C 5.014796 2.369919 4.133587 2.419612 2.855133 14 C 3.920870 4.115325 6.398709 2.823899 5.019498 15 C 1.745048 4.151702 7.838996 3.014550 4.311848 16 C 5.234237 1.352251 3.588345 3.734384 3.369537 17 C 6.251303 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247136 9.962933 4.363002 5.656109 19 C 6.542566 2.333216 2.343797 4.864672 4.395152 20 C 7.400016 4.108183 2.353820 4.133914 4.586350 21 C 5.942864 3.576952 5.813200 4.189440 1.340487 22 C 1.715562 6.006574 10.146955 5.111246 5.867910 23 C 7.497679 3.587469 1.341101 4.989527 4.889825 24 C 3.981616 7.622054 11.115764 5.148912 6.606770 25 C 7.097829 5.188740 6.301246 4.032982 2.089253 26 C 4.705642 8.724171 12.422786 6.530648 7.789053 27 C 4.968936 8.020884 11.039547 4.835879 6.609350 28 C 6.079628 9.992351 13.521552 7.446487 8.794819 29 C 6.287198 9.382025 12.256415 6.007833 7.765089 30 C 6.759446 10.288403 13.446885 7.222845 8.784873 31 C 8.190483 11.681272 14.707469 8.451264 10.023104 32 H 2.775281 2.360256 6.080101 3.304466 4.075738 33 H 3.334535 3.904170 7.419209 2.568645 2.075251 34 H 3.346040 2.317232 6.386495 3.352831 2.059631 35 H 4.387961 4.966487 6.945149 2.534409 5.202440 36 H 4.787585 3.924965 5.467804 3.116326 5.151491 37 H 3.827543 4.629337 7.092710 3.850253 5.928581 38 H 5.212928 4.584274 6.350718 0.972466 2.488876 39 H 6.458440 4.491683 4.493320 2.328601 3.847704 40 H 6.948979 2.570443 2.608375 5.836207 5.085341 41 H 8.352834 5.191097 2.597624 4.752809 5.391983 42 H 5.822933 3.152817 5.825057 4.845591 2.128035 43 H 2.452448 6.815646 11.105679 6.150810 6.683399 44 H 8.043884 6.190797 6.756447 4.633738 3.130106 45 H 4.439306 8.714738 12.667093 7.041144 8.081542 46 H 4.898185 7.387372 10.111357 3.882185 5.891520 47 H 6.780267 10.858734 14.518104 8.493274 9.731305 48 H 7.108246 9.845507 12.366830 6.148309 8.026201 6 7 8 9 10 6 N 0.000000 7 N 5.130251 0.000000 8 N 6.979970 2.254793 0.000000 9 N 7.612547 10.697894 12.767875 0.000000 10 C 3.203377 2.980928 4.424071 10.334266 0.000000 11 C 2.491427 4.471349 5.864646 10.046162 1.558375 12 C 3.551057 2.430197 3.603350 10.353211 1.548997 13 C 4.652164 3.361871 4.203291 11.780230 1.536037 14 C 3.034527 5.407031 6.926097 10.127919 2.553815 15 C 1.297424 4.929544 6.487616 8.869556 2.546985 16 C 5.509460 4.205402 4.389554 12.885795 2.574307 17 C 5.475738 3.644353 4.509938 12.167571 2.548410 18 C 1.379284 6.027040 7.802496 6.864833 4.411183 19 C 6.842337 5.099607 4.859973 14.184183 3.864219 20 C 6.815252 4.634754 4.967907 13.523806 3.842657 21 C 6.049054 2.199935 1.323606 12.300774 3.533919 22 C 2.314160 6.502308 7.984994 7.766154 4.791664 23 C 7.380633 5.253419 5.111332 14.449637 4.328432 24 C 2.458210 6.738654 8.669550 5.389340 5.515954 25 C 6.440655 1.321884 1.355362 11.802687 4.085028 26 C 3.736021 7.974245 9.821091 4.831787 6.818795 27 C 2.841324 6.461750 8.566163 4.832345 5.546832 28 C 4.873828 8.820939 10.747514 3.509326 7.912044 29 C 4.223921 7.475494 9.609625 3.509791 6.841004 30 C 5.069627 8.599499 10.651981 2.595179 7.922527 31 C 6.470770 9.730472 11.798593 1.159993 9.244009 32 H 3.327948 4.961070 5.978733 10.940127 2.140769 33 H 2.963633 2.720369 4.198931 9.367989 2.164683 34 H 3.990772 3.305019 3.917093 10.997436 2.197734 35 H 2.808372 5.334549 7.110474 9.347136 2.829928 36 H 4.068584 5.512330 6.830478 11.091610 2.771295 37 H 3.275033 6.411621 7.883649 10.194438 3.500352 38 H 3.769353 1.992636 4.082496 9.652577 1.934927 39 H 5.246927 3.540006 4.826444 11.463837 2.713404 40 H 7.577856 5.922429 5.387623 15.027210 4.725769 41 H 7.554733 5.218249 5.569379 13.929810 4.711392 42 H 6.374980 3.227743 2.152822 12.896815 3.924968 43 H 3.356717 7.350429 8.732389 7.730775 5.807822 44 H 7.161887 2.101101 2.150388 12.001367 4.923956 45 H 4.091004 8.430866 10.131150 5.633759 7.126029 46 H 2.472409 5.646667 7.817544 5.650009 4.744164 47 H 5.836494 9.801978 11.669108 3.492050 8.899935 48 H 4.856340 7.559993 9.748370 3.492513 7.153991 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075547 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838016 4.492070 17 C 3.567042 3.638492 1.394848 3.628276 4.912627 18 C 3.672783 4.411541 5.890142 4.293269 2.217670 19 C 4.447796 4.387819 2.448942 4.861074 5.831809 20 C 4.744613 4.798033 2.438513 4.689411 6.168575 21 C 4.829761 2.528396 3.456392 6.032850 5.414015 22 C 3.915461 4.551058 6.181979 4.770536 2.436318 23 C 5.075499 5.073333 2.792495 5.193700 6.529357 24 C 4.941010 5.523358 7.021050 5.352720 3.585949 25 C 5.612394 3.475148 4.082740 6.531265 6.171750 26 C 6.160046 6.702875 8.326527 6.588479 4.722504 27 C 5.225865 5.710030 7.008852 5.442172 4.126441 28 C 7.353917 7.816496 9.424266 7.674043 5.972482 29 C 6.587249 6.980390 8.277329 6.710049 5.511135 30 C 7.538296 7.938116 9.403701 7.727693 6.302803 31 C 8.919002 9.261740 10.705432 9.041695 7.719909 32 H 1.093370 2.820466 2.635077 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184147 2.624528 34 H 2.746416 1.088995 2.863249 4.224678 3.072340 35 H 2.167545 4.191448 3.541564 1.090542 2.755587 36 H 2.171109 4.245533 2.704408 1.092564 3.447502 37 H 2.163678 4.706013 4.018101 1.092474 2.726292 38 H 3.224471 2.424237 2.713672 3.780688 3.754840 39 H 3.754625 3.880245 2.130405 3.633758 4.938849 40 H 5.160705 5.067992 3.424296 5.641649 6.474508 41 H 5.625669 5.706040 3.422494 5.392160 7.024246 42 H 4.987942 2.864166 3.752779 6.272075 5.569085 43 H 4.950316 5.421676 7.181545 5.813786 3.495957 44 H 6.467529 4.458257 4.880719 7.254565 7.021153 45 H 6.338560 6.920610 8.607334 6.861660 4.845966 46 H 4.582874 5.062833 6.147752 4.727716 3.726422 47 H 8.289244 8.742239 10.415550 8.629908 6.866061 48 H 7.054416 7.379892 8.513118 7.064616 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630546 6.796698 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512200 4.146599 6.838984 4.231643 4.779690 22 C 6.655544 7.280629 1.367524 8.010963 8.550804 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769768 1.475712 9.254049 9.142608 25 C 4.684389 4.172358 7.311607 5.295857 4.835212 26 C 9.124101 9.134302 2.510020 10.489377 10.501548 27 C 8.073696 7.529186 2.484021 9.380167 8.907312 28 C 10.313382 10.123055 3.780481 11.671351 11.503166 29 C 9.392478 8.694718 3.763646 10.680729 10.061192 30 C 10.434962 9.928166 4.269690 11.759684 11.305402 31 C 11.782693 11.147542 5.704853 13.092399 12.514314 32 H 2.751625 3.851080 4.310075 3.981715 4.821303 33 H 4.138235 4.472326 3.619659 5.461279 5.724294 34 H 2.923689 4.160111 4.698720 4.202661 5.157698 35 H 4.564430 3.834095 4.110045 5.586313 4.990233 36 H 3.375774 3.006454 5.356517 4.162736 3.855265 37 H 4.557374 4.631750 4.321673 5.525827 5.585499 38 H 3.997464 2.872396 4.913055 5.045468 4.186751 39 H 3.350796 1.082977 6.587361 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413430 4.633228 7.090494 4.059967 5.146708 43 H 7.572830 8.317698 2.212357 8.917986 9.575035 44 H 5.568862 4.711392 8.037538 6.063862 5.265444 45 H 9.262023 9.535381 2.740326 10.627908 10.875470 46 H 7.296738 6.558380 2.673252 8.561046 7.928150 47 H 11.252746 11.158063 4.654797 12.618369 12.535891 48 H 9.717808 8.765434 4.630817 10.952211 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887811 0.000000 23 C 4.793422 8.844267 0.000000 24 C 7.842910 2.537896 9.783396 0.000000 25 C 2.091282 7.716049 5.337620 8.015666 0.000000 26 C 8.968593 3.031573 11.090635 1.400532 9.218913 27 C 7.911776 3.763486 9.721583 1.400280 7.722719 28 C 9.999032 4.411666 12.189177 2.421699 10.037898 29 C 9.059548 4.946478 10.951930 2.422017 8.677951 30 C 10.040951 5.207936 12.127684 2.794162 9.793552 31 C 11.272939 6.619143 13.399379 4.229348 10.874123 32 H 4.832724 4.221107 4.846568 5.693976 5.970464 33 H 3.238961 3.841555 6.110555 4.617354 3.884533 34 H 2.644533 4.519185 5.146456 5.957264 4.136237 35 H 6.343416 4.880603 5.735333 4.918562 6.513547 36 H 6.019896 5.791774 4.337560 6.413332 6.495714 37 H 6.910559 4.657021 5.955679 5.393450 7.551914 38 H 3.704680 5.656242 5.087383 5.588683 3.184518 39 H 4.595924 7.261577 3.369160 7.389753 4.182954 40 H 4.722143 8.516178 2.161388 9.973686 6.026415 41 H 5.584129 9.420611 2.144251 9.811964 5.309038 42 H 1.080325 6.935555 4.875524 8.213539 3.150641 43 H 7.626829 1.079885 9.814516 2.942677 8.520633 44 H 3.135540 8.553145 5.900939 8.605741 1.080410 45 H 9.184289 2.744571 11.344295 2.162199 9.659379 46 H 7.221983 4.025506 8.807301 2.146580 6.913774 47 H 10.899179 5.074821 13.184700 3.404353 11.000449 48 H 9.326914 5.884771 11.093181 3.404988 8.707376 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073744 7.527797 8.391041 33 H 5.757493 4.828224 6.832122 6.066813 6.965429 34 H 7.023430 6.362511 8.230691 7.672595 8.517338 35 H 6.212368 4.762267 7.163731 5.942833 7.048792 36 H 7.669813 6.423044 8.738874 7.661722 8.736519 37 H 6.492501 5.654661 7.606946 6.901289 7.786405 38 H 6.948166 5.177791 7.789830 6.254132 7.489413 39 H 8.782792 6.971160 9.663793 8.044028 9.336558 40 H 11.150999 10.207371 12.381705 11.535191 12.558735 41 H 11.193707 9.449233 12.122568 10.524492 11.819398 42 H 9.270889 8.448417 10.383516 9.653804 10.558134 43 H 2.929470 4.299334 4.257899 5.300035 5.282888 44 H 9.812740 8.162253 10.524445 8.998379 10.153227 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279811 3.311404 0.000000 34 H 9.881640 2.593496 1.778245 0.000000 35 H 8.298138 3.058454 4.283797 4.731119 0.000000 36 H 10.024219 2.492585 4.743926 4.530576 1.775881 37 H 9.105303 2.474359 4.898116 4.856639 1.774419 38 H 8.656421 4.034875 2.572677 3.479113 3.481535 39 H 10.486965 4.306998 4.508512 4.617251 3.520166 40 H 13.918163 4.511760 6.141407 4.678062 6.461828 41 H 12.964752 5.797303 6.571437 6.157508 5.546191 42 H 11.838362 4.756443 3.632057 2.540605 6.742308 43 H 6.622803 5.156435 4.671915 5.293431 5.938705 44 H 11.138625 6.907504 4.774802 5.187903 7.120410 45 H 4.583631 6.828212 6.012153 7.076314 6.644631 46 H 4.597356 5.589826 4.283233 5.827543 3.960708 47 H 2.675805 8.947585 7.746685 9.088706 8.163803 48 H 2.675812 8.059967 6.517573 8.175658 6.188147 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152550 4.691473 2.393581 0.000000 40 H 4.970550 6.179393 6.022938 4.948347 0.000000 41 H 4.520241 6.286872 4.733698 2.493945 4.298062 42 H 6.245962 7.042927 4.522055 5.254035 4.318839 43 H 6.830354 5.623633 6.644729 8.319407 9.355926 44 H 7.183435 8.308053 3.708364 4.557549 6.825342 45 H 7.949714 6.655157 7.500108 9.294510 11.201765 46 H 5.631571 5.100233 4.219226 5.944303 9.440556 47 H 9.706798 8.492897 8.836093 10.724630 13.291464 48 H 7.932145 7.349008 6.309532 8.009291 11.863957 41 42 43 44 45 41 H 0.000000 42 H 6.041868 0.000000 43 H 10.463814 7.606608 0.000000 44 H 5.539626 4.166563 9.360714 0.000000 45 H 11.637221 9.364684 2.295274 10.334935 0.000000 46 H 8.426102 7.827878 4.765966 7.323230 4.294920 47 H 13.175586 11.237062 4.714673 11.497252 2.454835 48 H 10.460058 10.014744 6.315965 8.904594 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9296275386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8875106412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-95980.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3593 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 594. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000560 -0.000003457 -0.000002307 2 9 0.000000373 -0.000002257 -0.000000388 3 9 -0.000000373 0.000002006 0.000000450 4 8 -0.000000274 0.000001686 0.000000638 5 7 0.000000184 -0.000000932 0.000003216 6 7 -0.000000000 -0.000000436 -0.000001614 7 7 -0.000000032 0.000000504 0.000004263 8 7 0.000000206 -0.000000702 0.000005626 9 7 -0.000000362 0.000001919 -0.000000562 10 6 -0.000000075 0.000000184 0.000000208 11 6 0.000000012 -0.000000377 -0.000001768 12 6 0.000000257 -0.000001252 0.000001511 13 6 -0.000000183 0.000000642 0.000000235 14 6 -0.000000271 0.000001160 -0.000003079 15 6 0.000000186 -0.000001200 -0.000001866 16 6 0.000000165 -0.000000535 -0.000000145 17 6 -0.000000325 0.000002392 0.000000700 18 6 0.000000224 -0.000001508 -0.000001766 19 6 0.000000058 -0.000000164 0.000000047 20 6 -0.000000497 0.000002869 0.000000637 21 6 0.000000553 -0.000001745 0.000004184 22 6 0.000000537 -0.000003264 -0.000002141 23 6 -0.000000264 0.000001556 0.000000436 24 6 0.000000104 -0.000000812 -0.000001564 25 6 0.000000009 0.000000638 0.000005531 26 6 0.000000285 -0.000001751 -0.000002026 27 6 -0.000000181 0.000000895 -0.000000837 28 6 0.000000141 -0.000001065 -0.000001795 29 6 -0.000000269 0.000001581 -0.000000540 30 6 -0.000000113 0.000000613 -0.000001038 31 6 -0.000000253 0.000001345 -0.000000763 32 1 0.000000212 -0.000001397 -0.000002168 33 1 0.000000271 -0.000001482 0.000001631 34 1 0.000000469 -0.000002549 0.000001051 35 1 -0.000000435 0.000002167 -0.000002717 36 1 -0.000000361 0.000001740 -0.000003041 37 1 -0.000000209 0.000000692 -0.000004435 38 1 -0.000000258 0.000001780 0.000001880 39 1 -0.000000580 0.000003383 0.000000787 40 1 0.000000197 -0.000001171 -0.000000190 41 1 -0.000000726 0.000004219 0.000000928 42 1 0.000000541 -0.000002849 0.000003751 43 1 0.000000713 -0.000004360 -0.000002324 44 1 -0.000000152 0.000001641 0.000006560 45 1 0.000000474 -0.000003061 -0.000002591 46 1 -0.000000296 0.000001632 -0.000000460 47 1 0.000000267 -0.000001821 -0.000002139 48 1 -0.000000508 0.000002901 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006560 RMS 0.000001807 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 0.000000022 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 2.46D-11 DEPred=-5.09D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-6.90263756D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55768 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 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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 0.000007 0.000004 NO Predicted change in Energy=-1.456848D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701331 2.596191 2 9 0 -3.549687 -0.999803 1.766533 3 9 0 -6.991864 -0.956862 -1.398969 4 8 0 -0.814833 0.236479 -1.265651 5 7 0 -2.119182 2.019125 0.700679 6 7 0 1.555770 -1.052692 0.249864 7 7 0 -1.848928 2.725761 -0.421592 8 7 0 -3.658760 3.572145 0.623506 9 7 0 8.633147 0.990329 -1.670472 10 6 0 -1.514148 -0.222371 -0.134590 11 6 0 -0.878717 -1.580858 0.288815 12 6 0 -1.367177 0.817515 1.004019 13 6 0 -2.998762 -0.433023 -0.467691 14 6 0 -0.818948 -2.561858 -0.886566 15 6 0 0.489498 -1.408406 0.897813 16 6 0 -3.943044 -0.806081 0.487344 17 6 0 -3.470914 -0.247500 -1.767019 18 6 0 2.659022 -0.984275 1.074836 19 6 0 -5.286139 -0.988394 0.208168 20 6 0 -4.810073 -0.419803 -2.100273 21 6 0 -3.203779 2.529756 1.300521 22 6 0 2.417582 -1.300390 2.383232 23 6 0 -5.695400 -0.787347 -1.100645 24 6 0 3.954072 -0.573987 0.498436 25 6 0 -2.799265 3.644584 -0.421974 26 6 0 5.152260 -0.726576 1.207344 27 6 0 3.990502 -0.017019 -0.785793 28 6 0 6.357689 -0.323874 0.655583 29 6 0 5.190534 0.387184 -1.349124 30 6 0 6.379747 0.236129 -0.627244 31 6 0 7.625945 0.652950 -1.204313 32 1 0 -1.530209 -1.997644 1.061670 33 1 0 -0.313025 1.081602 1.107511 34 1 0 -1.735195 0.429376 1.952609 35 1 0 -0.160319 -2.178868 -1.666828 36 1 0 -1.815101 -2.714644 -1.308505 37 1 0 -0.436395 -3.527076 -0.546703 38 1 0 -1.012708 1.183286 -1.366105 39 1 0 -2.758108 0.033312 -2.532454 40 1 0 -5.983042 -1.274848 0.985309 41 1 0 -5.163978 -0.273350 -3.113407 42 1 0 -3.613128 2.120638 2.212747 43 1 0 3.102497 -1.307216 3.218095 44 1 0 -2.866894 4.390554 -1.200589 45 1 0 5.152773 -1.174207 2.194890 46 1 0 3.064216 0.097121 -1.336114 47 1 0 7.280696 -0.446809 1.210488 48 1 0 5.210192 0.820085 -2.342808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599897 4.266376 6.292658 0.000000 5 N 5.073733 3.506611 6.083424 2.957298 0.000000 6 N 2.560114 5.326235 8.705738 3.094916 4.810880 7 N 5.960643 4.643308 6.400529 2.824591 1.353463 8 N 7.159230 4.713928 5.975943 4.773207 2.188179 9 N 9.348039 12.813862 15.748213 9.486647 11.058632 10 C 3.851065 2.891728 5.669524 1.406729 2.467396 11 C 2.834488 3.107307 6.372484 2.392313 3.829917 12 C 3.663061 2.940650 6.368663 2.407092 1.449619 13 C 5.014796 2.369919 4.133587 2.419612 2.855133 14 C 3.920871 4.115323 6.398707 2.823900 5.019498 15 C 1.745048 4.151704 7.838997 3.014549 4.311849 16 C 5.234237 1.352251 3.588345 3.734384 3.369536 17 C 6.251302 3.613608 3.610504 2.745974 3.613074 18 C 2.534346 6.247140 9.962934 4.363002 5.656115 19 C 6.542567 2.333216 2.343797 4.864673 4.395152 20 C 7.400016 4.108183 2.353820 4.133914 4.586349 21 C 5.942862 3.576955 5.813204 4.189442 1.340487 22 C 1.715562 6.006577 10.146957 5.111245 5.867913 23 C 7.497680 3.587469 1.341101 4.989527 4.889825 24 C 3.981617 7.622059 11.115765 5.148913 6.606780 25 C 7.097826 5.188741 6.301247 4.032982 2.089253 26 C 4.705642 8.724174 12.422787 6.530649 7.789060 27 C 4.968936 8.020890 11.039549 4.835883 6.609366 28 C 6.079628 9.992356 13.521553 7.446489 8.794829 29 C 6.287199 9.382031 12.256417 6.007837 7.765106 30 C 6.759446 10.288408 13.446886 7.222848 8.784887 31 C 8.190483 11.681278 14.707471 8.451268 10.023119 32 H 2.775281 2.360256 6.080103 3.304466 4.075738 33 H 3.334531 3.904169 7.419209 2.568646 2.075251 34 H 3.346040 2.317231 6.386494 3.352831 2.059631 35 H 4.387963 4.966485 6.945145 2.534409 5.202439 36 H 4.787586 3.924962 5.467802 3.116328 5.151490 37 H 3.827545 4.629336 7.092709 3.850253 5.928581 38 H 5.212925 4.584274 6.350718 0.972466 2.488877 39 H 6.458439 4.491683 4.493320 2.328601 3.847704 40 H 6.948981 2.570443 2.608375 5.836207 5.085341 41 H 8.352834 5.191097 2.597624 4.752809 5.391983 42 H 5.822933 3.152822 5.825063 4.845593 2.128035 43 H 2.452448 6.815650 11.105681 6.150809 6.683402 44 H 8.043882 6.190797 6.756448 4.633738 3.130106 45 H 4.439305 8.714741 12.667094 7.041143 8.081545 46 H 4.898185 7.387379 10.111359 3.882191 5.891539 47 H 6.780267 10.858737 14.518105 8.493275 9.731312 48 H 7.108246 9.845514 12.366832 6.148315 8.026221 6 7 8 9 10 6 N 0.000000 7 N 5.130256 0.000000 8 N 6.979975 2.254793 0.000000 9 N 7.612547 10.697911 12.767892 0.000000 10 C 3.203379 2.980928 4.424073 10.334271 0.000000 11 C 2.491427 4.471349 5.864648 10.046161 1.558375 12 C 3.551063 2.430197 3.603350 10.353224 1.548997 13 C 4.652165 3.361869 4.203294 11.780234 1.536037 14 C 3.034525 5.407030 6.926098 10.127914 2.553815 15 C 1.297424 4.929544 6.487617 8.869556 2.546985 16 C 5.509462 4.205401 4.389558 12.885799 2.574306 17 C 5.475739 3.644351 4.509942 12.167573 2.548410 18 C 1.379284 6.027046 7.802502 6.864833 4.411185 19 C 6.842338 5.099605 4.859978 14.184186 3.864219 20 C 6.815252 4.634752 4.967911 13.523807 3.842657 21 C 6.049059 2.199935 1.323606 12.300790 3.533920 22 C 2.314160 6.502310 7.984997 7.766154 4.791665 23 C 7.380633 5.253417 5.111337 14.449639 4.328432 24 C 2.458210 6.738664 8.669559 5.389340 5.515957 25 C 6.440660 1.321884 1.355362 11.802705 4.085028 26 C 3.736021 7.974252 9.821097 4.831787 6.818797 27 C 2.841324 6.461766 8.566180 4.832345 5.546837 28 C 4.873828 8.820948 10.747522 3.509326 7.912047 29 C 4.223921 7.475512 9.609644 3.509790 6.841010 30 C 5.069628 8.599514 10.651995 2.595179 7.922531 31 C 6.470770 9.730488 11.798609 1.159993 9.244014 32 H 3.327947 4.961069 5.978735 10.940127 2.140769 33 H 2.963640 2.720370 4.198929 9.368004 2.164683 34 H 3.990779 3.305019 3.917093 10.997449 2.197733 35 H 2.808370 5.334547 7.110476 9.347132 2.829927 36 H 4.068583 5.512328 6.830480 11.091606 2.771295 37 H 3.275030 6.411620 7.883651 10.194430 3.500352 38 H 3.769355 1.992636 4.082498 9.652584 1.934928 39 H 5.246926 3.540004 4.826447 11.463837 2.713404 40 H 7.577857 5.922427 5.387627 15.027214 4.725769 41 H 7.554733 5.218246 5.569383 13.929810 4.711392 42 H 6.374986 3.227743 2.152822 12.896830 3.924971 43 H 3.356717 7.350431 8.732391 7.730775 5.807822 44 H 7.161892 2.101101 2.150388 12.001385 4.923957 45 H 4.091005 8.430868 10.131151 5.633759 7.126030 46 H 2.472408 5.646687 7.817564 5.650009 4.744170 47 H 5.836494 9.801985 11.669115 3.492051 8.899937 48 H 4.856339 7.560016 9.748393 3.492512 7.153998 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088382 1.393891 3.838014 4.492071 17 C 3.567042 3.638492 1.394848 3.628275 4.912627 18 C 3.672784 4.411547 5.890144 4.293267 2.217670 19 C 4.447796 4.387818 2.448942 4.861072 5.831809 20 C 4.744613 4.798033 2.438513 4.689410 6.168575 21 C 4.829763 2.528396 3.456395 6.032851 5.414017 22 C 3.915461 4.551061 6.181980 4.770536 2.436318 23 C 5.075499 5.073332 2.792495 5.193698 6.529357 24 C 4.941010 5.523367 7.021052 5.352717 3.585949 25 C 5.612395 3.475148 4.082741 6.531265 6.171751 26 C 6.160047 6.702881 8.326528 6.588478 4.722504 27 C 5.225865 5.710044 7.008856 5.442166 4.126441 28 C 7.353917 7.816503 9.424268 7.674041 5.972482 29 C 6.587249 6.980404 8.277333 6.710044 5.511135 30 C 7.538296 7.938127 9.403704 7.727690 6.302803 31 C 8.919002 9.261752 10.705435 9.041691 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110276 33 H 2.842352 1.091645 3.462446 4.184149 2.624529 34 H 2.746417 1.088995 2.863248 4.224678 3.072343 35 H 2.167545 4.191448 3.541562 1.090542 2.755587 36 H 2.171109 4.245533 2.704406 1.092563 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424238 2.713672 3.780689 3.754840 39 H 3.754625 3.880245 2.130405 3.633757 4.938848 40 H 5.160705 5.067992 3.424296 5.641646 6.474509 41 H 5.625670 5.706039 3.422494 5.392159 7.024246 42 H 4.987945 2.864166 3.752784 6.272077 5.569088 43 H 4.950316 5.421679 7.181546 5.813786 3.495957 44 H 6.467529 4.458257 4.880720 7.254565 7.021153 45 H 6.338561 6.920612 8.607335 6.861662 4.845966 46 H 4.582874 5.062849 6.147757 4.727709 3.726422 47 H 8.289244 8.742245 10.415552 8.629907 6.866062 48 H 7.054415 7.379908 8.513123 7.064609 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796698 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512204 4.146602 6.838990 4.231647 4.779694 22 C 6.655546 7.280629 1.367524 8.010965 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769768 1.475712 9.254052 9.142609 25 C 4.684390 4.172359 7.311612 5.295858 4.835213 26 C 9.124103 9.134303 2.510020 10.489379 10.501549 27 C 8.073701 7.529187 2.484021 9.380170 8.907313 28 C 10.313385 10.123056 3.780481 11.671353 11.503167 29 C 9.392483 8.694720 3.763646 10.680733 10.061193 30 C 10.434966 9.928168 4.269690 11.759688 11.305403 31 C 11.782698 11.147544 5.704853 13.092403 12.514315 32 H 2.751626 3.851082 4.310075 3.981716 4.821305 33 H 4.138235 4.472326 3.619666 5.461278 5.724294 34 H 2.923688 4.160110 4.698727 4.202660 5.157697 35 H 4.564428 3.834092 4.110044 5.586310 4.990230 36 H 3.375770 3.006453 5.356516 4.162732 3.855263 37 H 4.557373 4.631749 4.321670 5.525825 5.585498 38 H 3.997465 2.872396 4.913056 5.045468 4.186751 39 H 3.350796 1.082977 6.587360 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413436 4.633232 7.090501 4.059973 5.146714 43 H 7.572832 8.317699 2.212357 8.917989 9.575036 44 H 5.568862 4.711393 8.037543 6.063862 5.265445 45 H 9.262025 9.535381 2.740326 10.627910 10.875471 46 H 7.296743 6.558382 2.673253 8.561050 7.928151 47 H 11.252748 11.158064 4.654797 12.618371 12.535891 48 H 9.717813 8.765436 4.630817 10.952216 10.099597 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793427 8.844268 0.000000 24 C 7.842919 2.537896 9.783398 0.000000 25 C 2.091282 7.716051 5.337621 8.015675 0.000000 26 C 8.968599 3.031573 11.090636 1.400532 9.218919 27 C 7.911791 3.763487 9.721585 1.400280 7.722735 28 C 9.999040 4.411665 12.189179 2.421699 10.037908 29 C 9.059565 4.946478 10.951932 2.422017 8.677969 30 C 10.040964 5.207937 12.127686 2.794162 9.793567 31 C 11.272954 6.619143 13.399381 4.229348 10.874140 32 H 4.832726 4.221107 4.846570 5.693976 5.970464 33 H 3.238960 3.841558 6.110554 4.617365 3.884532 34 H 2.644533 4.519191 5.146454 5.957273 4.136237 35 H 6.343417 4.880603 5.735330 4.918559 6.513547 36 H 6.019898 5.791773 4.337557 6.413330 6.495714 37 H 6.910561 4.657020 5.955677 5.393445 7.551915 38 H 3.704681 5.656242 5.087383 5.588687 3.184518 39 H 4.595927 7.261576 3.369160 7.389753 4.182955 40 H 4.722147 8.516180 2.161388 9.973689 6.026416 41 H 5.584133 9.420611 2.144251 9.811964 5.309038 42 H 1.080325 6.935558 4.875530 8.213548 3.150641 43 H 7.626832 1.079885 9.814518 2.942677 8.520635 44 H 3.135540 8.553146 5.900939 8.605750 1.080410 45 H 9.184291 2.744569 11.344296 2.162199 9.659381 46 H 7.222002 4.025507 8.807303 2.146580 6.913795 47 H 10.899186 5.074820 13.184701 3.404353 11.000457 48 H 9.326935 5.884771 11.093184 3.404988 8.707399 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073744 7.527796 8.391041 33 H 5.757501 4.828241 6.832132 6.066831 6.965443 34 H 7.023437 6.362524 8.230700 7.672610 8.517351 35 H 6.212368 4.762261 7.163730 5.942827 7.048788 36 H 7.669812 6.423039 8.738873 7.661717 8.736515 37 H 6.492499 5.654651 7.606942 6.901279 7.786398 38 H 6.948168 5.177799 7.789833 6.254141 7.489420 39 H 8.782791 6.971161 9.663793 8.044029 9.336559 40 H 11.151002 10.207375 12.381708 11.535195 12.558739 41 H 11.193707 9.449233 12.122568 10.524492 11.819398 42 H 9.270895 8.448433 10.383525 9.653821 10.558147 43 H 2.929469 4.299335 4.257898 5.300035 5.282889 44 H 9.812746 8.162269 10.524454 8.998399 10.153243 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279826 3.311404 0.000000 34 H 9.881653 2.593495 1.778245 0.000000 35 H 8.298134 3.058454 4.283799 4.731119 0.000000 36 H 10.024215 2.492585 4.743927 4.530575 1.775881 37 H 9.105295 2.474359 4.898117 4.856640 1.774419 38 H 8.656428 4.034876 2.572678 3.479114 3.481535 39 H 10.486966 4.306999 4.508512 4.617250 3.520163 40 H 13.918167 4.511761 6.141407 4.678061 6.461825 41 H 12.964752 5.797305 6.571437 6.157507 5.546187 42 H 11.838377 4.756446 3.632055 2.540605 6.742310 43 H 6.622803 5.156435 4.671917 5.293437 5.938706 44 H 11.138643 6.907504 4.774802 5.187902 7.120409 45 H 4.583630 6.828212 6.012155 7.076318 6.644634 46 H 4.597356 5.589826 4.283254 5.827558 3.960698 47 H 2.675805 8.947585 7.746692 9.088714 8.163803 48 H 2.675812 8.059967 6.517593 8.175674 6.188138 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815711 0.000000 39 H 3.152550 4.691472 2.393581 0.000000 40 H 4.970546 6.179391 6.022939 4.948347 0.000000 41 H 4.520240 6.286871 4.733698 2.493945 4.298062 42 H 6.245964 7.042930 4.522057 5.254039 4.318845 43 H 6.830353 5.623632 6.644728 8.319406 9.355929 44 H 7.183436 8.308053 3.708364 4.557549 6.825343 45 H 7.949716 6.655158 7.500108 9.294510 11.201767 46 H 5.631564 5.100221 4.219237 5.944304 9.440560 47 H 9.706797 8.492894 8.836096 10.724630 13.291467 48 H 7.932138 7.348996 6.309544 8.009293 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041873 0.000000 43 H 10.463815 7.606611 0.000000 44 H 5.539627 4.166563 9.360715 0.000000 45 H 11.637221 9.364686 2.295271 10.334936 0.000000 46 H 8.426102 7.827897 4.765968 7.323251 4.294920 47 H 13.175586 11.237069 4.714672 11.497259 2.454835 48 H 10.460058 10.014764 6.315966 8.904618 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9292247396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8871078573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 1629 979. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 2 cycles NFock= 2 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 0.000000597 -0.000003530 -0.000002295 2 9 0.000000397 -0.000002265 -0.000000346 3 9 -0.000000339 0.000002020 0.000000473 4 8 -0.000000281 0.000001674 0.000000657 5 7 0.000000231 -0.000000833 0.000003270 6 7 0.000000002 -0.000000382 -0.000001662 7 7 -0.000000054 0.000000446 0.000004330 8 7 0.000000136 -0.000000693 0.000005700 9 7 -0.000000310 0.000001987 -0.000000541 10 6 -0.000000093 0.000000187 0.000000148 11 6 -0.000000019 -0.000000322 -0.000001773 12 6 0.000000212 -0.000001251 0.000001516 13 6 -0.000000147 0.000000641 0.000000296 14 6 -0.000000253 0.000001158 -0.000003053 15 6 0.000000201 -0.000001268 -0.000001874 16 6 0.000000083 -0.000000525 -0.000000233 17 6 -0.000000306 0.000002347 0.000000701 18 6 0.000000210 -0.000001559 -0.000001800 19 6 0.000000111 -0.000000141 0.000000108 20 6 -0.000000492 0.000002876 0.000000628 21 6 0.000000543 -0.000001814 0.000004128 22 6 0.000000487 -0.000003233 -0.000002119 23 6 -0.000000327 0.000001568 0.000000397 24 6 0.000000116 -0.000000789 -0.000001552 25 6 0.000000049 0.000000676 0.000005436 26 6 0.000000301 -0.000001830 -0.000002013 27 6 -0.000000157 0.000000923 -0.000000832 28 6 0.000000183 -0.000001058 -0.000001870 29 6 -0.000000239 0.000001658 -0.000000535 30 6 -0.000000096 0.000000636 -0.000001009 31 6 -0.000000385 0.000001261 -0.000000761 32 1 0.000000204 -0.000001388 -0.000002169 33 1 0.000000287 -0.000001520 0.000001602 34 1 0.000000511 -0.000002546 0.000001064 35 1 -0.000000433 0.000002159 -0.000002720 36 1 -0.000000348 0.000001739 -0.000003038 37 1 -0.000000212 0.000000693 -0.000004427 38 1 -0.000000287 0.000001753 0.000001902 39 1 -0.000000590 0.000003369 0.000000774 40 1 0.000000182 -0.000001144 -0.000000199 41 1 -0.000000715 0.000004206 0.000000925 42 1 0.000000591 -0.000002831 0.000003722 43 1 0.000000704 -0.000004348 -0.000002307 44 1 -0.000000155 0.000001652 0.000006548 45 1 0.000000481 -0.000003109 -0.000002634 46 1 -0.000000318 0.000001670 -0.000000446 47 1 0.000000261 -0.000001863 -0.000002156 48 1 -0.000000522 0.000002945 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001811 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 0.000000065 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -5.55D-11 DEPred=-1.46D-12 R= 3.81D+01 Trust test= 3.81D+01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.01242705D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410527D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83769 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 -0.00000 0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 -0.00000 0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 -0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 -0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09751 -0.00000 0.00000 -0.00000 -0.00000 2.09751 A4 1.91105 -0.00000 0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 -0.00000 0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 0.00000 -0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 0.00000 0.00000 1.94511 A16 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 0.00000 0.00000 0.00000 0.00000 1.89804 A20 1.87428 -0.00000 0.00000 0.00000 0.00000 1.87428 A21 1.93204 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2.08222 A40 2.04236 -0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06018 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 -0.00000 0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92756 A55 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 0.00000 0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A65 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 -0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 0.00000 -0.00000 -0.00000 2.07772 A74 2.09795 0.00000 0.00000 0.00000 0.00000 2.09795 A75 2.08852 0.00000 0.00000 -0.00000 -0.00000 2.08852 A76 2.09902 -0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 0.00000 0.00000 0.00000 0.00000 2.09562 A78 2.08827 0.00000 0.00000 -0.00000 -0.00000 2.08826 A79 2.09988 -0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A82 2.09246 -0.00000 0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14100 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13895 -0.00000 0.00000 0.00001 0.00001 3.13895 D3 -0.00529 0.00000 0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 -0.00000 0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 0.00000 0.00000 0.00000 -2.84315 D6 -0.75740 0.00000 0.00000 -0.00000 -0.00000 -0.75740 D7 1.35580 -0.00000 0.00000 0.00000 0.00000 1.35580 D8 3.03743 -0.00000 0.00000 -0.00001 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02796 0.00000 0.00000 -0.00001 -0.00001 -1.02797 D11 1.05839 -0.00000 0.00000 -0.00001 -0.00001 1.05838 D12 3.12152 0.00000 0.00000 -0.00001 -0.00001 3.12151 D13 1.97335 0.00000 0.00000 -0.00002 -0.00002 1.97333 D14 -2.22349 -0.00000 0.00000 -0.00003 -0.00003 -2.22351 D15 -0.16035 -0.00000 0.00000 -0.00002 -0.00002 -0.16038 D16 -0.01600 0.00000 0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D18 -3.02901 0.00000 0.00000 0.00001 0.00001 -3.02900 D19 0.11911 0.00000 0.00000 0.00001 0.00001 0.11912 D20 -0.00637 0.00000 0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13799 0.00000 0.00000 -0.00001 -0.00001 -3.13799 D22 0.00217 0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 0.00000 0.00000 0.00001 0.00001 -3.12640 D24 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 0.00000 0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00843 0.00000 0.00000 -0.00000 -0.00000 -0.00843 D29 3.13860 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0.00000 1.20383 D48 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D49 0.06364 0.00000 0.00000 0.00000 0.00000 0.06364 D50 1.14881 0.00000 0.00000 0.00000 0.00000 1.14881 D51 -1.99922 0.00000 0.00000 -0.00000 -0.00000 -1.99922 D52 -0.96988 -0.00000 0.00000 0.00000 0.00000 -0.96988 D53 2.16527 -0.00000 0.00000 0.00000 0.00000 2.16527 D54 1.11856 -0.00000 0.00000 -0.00000 -0.00000 1.11856 D55 -0.98382 -0.00000 0.00000 -0.00000 -0.00000 -0.98382 D56 -3.07151 -0.00000 0.00000 -0.00000 -0.00000 -3.07151 D57 -1.07252 -0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10829 -0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 -0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 0.00000 0.00001 0.00001 1.93002 D64 -1.22225 0.00000 0.00000 0.00002 0.00002 -1.22223 D65 -2.17096 0.00000 0.00000 0.00001 0.00001 -2.17095 D66 0.95997 0.00000 0.00000 0.00002 0.00002 0.95999 D67 -0.10475 0.00000 0.00000 0.00001 0.00001 -0.10473 D68 3.02619 0.00000 0.00000 0.00002 0.00002 3.02621 D69 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 0.00000 0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D74 0.01624 0.00000 0.00000 -0.00000 -0.00000 0.01624 D75 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D76 -3.13140 0.00000 0.00000 -0.00000 -0.00000 -3.13140 D77 3.13842 -0.00000 0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D79 0.00288 0.00000 0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D82 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00674 0.00000 0.00000 0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 -0.00000 0.00000 -0.00001 -0.00001 3.13044 D88 0.00409 -0.00000 0.00000 -0.00000 -0.00000 0.00409 D89 -2.92632 0.00000 0.00000 0.00002 0.00002 -2.92630 D90 0.21690 0.00000 0.00000 0.00002 0.00002 0.21692 D91 0.22995 0.00000 0.00000 0.00002 0.00002 0.22997 D92 -2.91002 0.00000 0.00000 0.00003 0.00003 -2.90999 D93 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D94 0.00068 -0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 -0.00000 0.00000 -0.00000 -0.00000 -0.00120 D96 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D98 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D100 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 -0.00000 0.00000 -0.00000 -0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14123 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00165 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 0.000032 0.000004 NO Predicted change in Energy=-2.369881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763178 -1.701368 2.596188 2 9 0 -3.549681 -0.999784 1.766543 3 9 0 -6.991873 -0.956828 -1.398942 4 8 0 -0.814830 0.236448 -1.265663 5 7 0 -2.119149 2.019122 0.700661 6 7 0 1.555763 -1.052709 0.249864 7 7 0 -1.848886 2.725753 -0.421611 8 7 0 -3.658726 3.572142 0.623469 9 7 0 8.633119 0.990406 -1.670448 10 6 0 -1.514144 -0.222386 -0.134595 11 6 0 -0.878724 -1.580877 0.288817 12 6 0 -1.367156 0.817506 1.004006 13 6 0 -2.998761 -0.433027 -0.467688 14 6 0 -0.818961 -2.561884 -0.886559 15 6 0 0.489493 -1.408431 0.897813 16 6 0 -3.943042 -0.806068 0.487354 17 6 0 -3.470918 -0.247508 -1.767015 18 6 0 2.659016 -0.984293 1.074835 19 6 0 -5.286141 -0.988368 0.208187 20 6 0 -4.810080 -0.419799 -2.100261 21 6 0 -3.203751 2.529755 1.300491 22 6 0 2.417579 -1.300418 2.383230 23 6 0 -5.695406 -0.787326 -1.100626 24 6 0 3.954061 -0.573989 0.498439 25 6 0 -2.799222 3.644577 -0.422004 26 6 0 5.152254 -0.726597 1.207335 27 6 0 3.990482 -0.016985 -0.785775 28 6 0 6.357678 -0.323876 0.655578 29 6 0 5.190510 0.387237 -1.349101 30 6 0 6.379727 0.236165 -0.627233 31 6 0 7.625920 0.653007 -1.204297 32 1 0 -1.530218 -1.997653 1.061674 33 1 0 -0.313000 1.081582 1.107488 34 1 0 -1.735170 0.429378 1.952601 35 1 0 -0.160329 -2.178903 -1.666822 36 1 0 -1.815114 -2.714665 -1.308497 37 1 0 -0.436416 -3.527102 -0.546689 38 1 0 -1.012697 1.183257 -1.366123 39 1 0 -2.758112 0.033291 -2.532454 40 1 0 -5.983044 -1.274808 0.985333 41 1 0 -5.163988 -0.273349 -3.113394 42 1 0 -3.613108 2.120641 2.212716 43 1 0 3.102495 -1.307244 3.218092 44 1 0 -2.866843 4.390544 -1.200623 45 1 0 5.152774 -1.174257 2.194868 46 1 0 3.064192 0.097169 -1.336087 47 1 0 7.280689 -0.446825 1.210473 48 1 0 5.210160 0.820167 -2.342774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447616 0.000000 3 F 8.755354 4.676626 0.000000 4 O 4.599906 4.266375 6.292657 0.000000 5 N 5.073744 3.506611 6.083425 2.957297 0.000000 6 N 2.560114 5.326226 8.705736 3.094909 4.810857 7 N 5.960653 4.643312 6.400539 2.824594 1.353463 8 N 7.159244 4.713918 5.975918 4.773198 2.188179 9 N 9.348037 12.813836 15.748201 9.486625 11.058557 10 C 3.851072 2.891727 5.669524 1.406728 2.467396 11 C 2.834488 3.107307 6.372485 2.392313 3.829917 12 C 3.663071 2.940650 6.368663 2.407092 1.449618 13 C 5.014799 2.369919 4.133588 2.419611 2.855134 14 C 3.920864 4.115330 6.398717 2.823898 5.019499 15 C 1.745048 4.151700 7.838997 3.014551 4.311844 16 C 5.234238 1.352251 3.588344 3.734384 3.369537 17 C 6.251305 3.613607 3.610504 2.745973 3.613075 18 C 2.534346 6.247129 9.962931 4.362998 5.656091 19 C 6.542566 2.333216 2.343797 4.864671 4.395152 20 C 7.400018 4.108183 2.353820 4.133913 4.586350 21 C 5.942875 3.576943 5.813181 4.189433 1.340487 22 C 1.715562 6.006569 10.146954 5.111247 5.867903 23 C 7.497680 3.587469 1.341101 4.989526 4.889826 24 C 3.981616 7.622043 11.115759 5.148902 6.606739 25 C 7.097838 5.188740 6.301243 4.032978 2.089253 26 C 4.705643 8.724163 12.422782 6.530641 7.789030 27 C 4.968934 8.020866 11.039539 4.835861 6.609298 28 C 6.079629 9.992341 13.521546 7.446477 8.794787 29 C 6.287197 9.382005 12.256405 6.007813 7.765030 30 C 6.759445 10.288386 13.446876 7.222829 8.784824 31 C 8.190482 11.681253 14.707459 8.451246 10.023049 32 H 2.775281 2.360257 6.080101 3.304465 4.075740 33 H 3.334546 3.904170 7.419209 2.568644 2.075250 34 H 3.346046 2.317233 6.386496 3.352831 2.059631 35 H 4.387956 4.966491 6.945158 2.534408 5.202439 36 H 4.787581 3.924973 5.467815 3.116324 5.151494 37 H 3.827533 4.629341 7.092720 3.850251 5.928581 38 H 5.212936 4.584273 6.350716 0.972466 2.488876 39 H 6.458444 4.491682 4.493320 2.328599 3.847705 40 H 6.948980 2.570444 2.608374 5.836207 5.085341 41 H 8.352836 5.191097 2.597625 4.752807 5.391983 42 H 5.822944 3.152800 5.825028 4.845581 2.128034 43 H 2.452448 6.815641 11.105677 6.150812 6.683393 44 H 8.043893 6.190798 6.756448 4.633735 3.130107 45 H 4.439308 8.714736 12.667091 7.041141 8.081534 46 H 4.898182 7.387350 10.111346 3.882161 5.891458 47 H 6.780268 10.858725 14.518099 8.493265 9.731278 48 H 7.108244 9.845483 12.366817 6.148285 8.026130 6 7 8 9 10 6 N 0.000000 7 N 5.130232 0.000000 8 N 6.979952 2.254793 0.000000 9 N 7.612548 10.697825 12.767807 0.000000 10 C 3.203369 2.980931 4.424064 10.334247 0.000000 11 C 2.491426 4.471351 5.864641 10.046162 1.558375 12 C 3.551041 2.430196 3.603349 10.353169 1.548997 13 C 4.652159 3.361878 4.203280 11.780214 1.536037 14 C 3.034531 5.407034 6.926090 10.127935 2.553816 15 C 1.297424 4.929540 6.487611 8.869556 2.546984 16 C 5.509455 4.205409 4.389543 12.885778 2.574306 17 C 5.475735 3.644362 4.509924 12.167558 2.548409 18 C 1.379284 6.027020 7.802480 6.864833 4.411177 19 C 6.842333 5.099614 4.859958 14.184168 3.864219 20 C 6.815249 4.634764 4.967889 13.523795 3.842657 21 C 6.049037 2.199934 1.323606 12.300715 3.533911 22 C 2.314160 6.502300 7.984991 7.766152 4.791663 23 C 7.380630 5.253427 5.111314 14.449625 4.328432 24 C 2.458210 6.738619 8.669520 5.389340 5.515943 25 C 6.440637 1.321884 1.355363 11.802613 4.085026 26 C 3.736020 7.974217 9.821071 4.831786 6.818787 27 C 2.841325 6.461691 8.566107 4.832345 5.546813 28 C 4.873827 8.820899 10.747481 3.509325 7.912033 29 C 4.223922 7.475425 9.609560 3.509791 6.840983 30 C 5.069627 8.599442 10.651927 2.595179 7.922510 31 C 6.470770 9.730407 11.798531 1.159993 9.243990 32 H 3.327948 4.961073 5.978729 10.940129 2.140769 33 H 2.963612 2.720365 4.198934 9.367940 2.164682 34 H 3.990757 3.305019 3.917095 10.997394 2.197734 35 H 2.808375 5.334550 7.110467 9.347153 2.829928 36 H 4.068587 5.512337 6.830472 11.091625 2.771297 37 H 3.275041 6.411623 7.883643 10.194468 3.500353 38 H 3.769343 1.992639 4.082490 9.652542 1.934928 39 H 5.246924 3.540015 4.826430 11.463825 2.713403 40 H 7.577853 5.922435 5.387608 15.027195 4.725769 41 H 7.554731 5.218258 5.569360 13.929801 4.711391 42 H 6.374964 3.227742 2.152822 12.896762 3.924958 43 H 3.356717 7.350420 8.732388 7.730772 5.807820 44 H 7.161869 2.101102 2.150388 12.001284 4.923955 45 H 4.091002 8.430852 10.131147 5.633759 7.126026 46 H 2.472411 5.646597 7.817476 5.650010 4.744140 47 H 5.836493 9.801943 11.669083 3.492048 8.899926 48 H 4.856341 7.559911 9.748288 3.492514 7.153967 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528211 0.000000 14 C 1.532140 3.910886 3.075551 0.000000 15 C 1.507525 2.900554 3.870907 2.495294 0.000000 16 C 3.166985 3.088383 1.393891 3.838022 4.492069 17 C 3.567042 3.638492 1.394847 3.628279 4.912627 18 C 3.672783 4.411525 5.890137 4.293272 2.217670 19 C 4.447797 4.387819 2.448942 4.861082 5.831808 20 C 4.744614 4.798034 2.438513 4.689417 6.168575 21 C 4.829755 2.528396 3.456379 6.032843 5.414010 22 C 3.915461 4.551052 6.181977 4.770535 2.436318 23 C 5.075500 5.073333 2.792495 5.193707 6.529357 24 C 4.941009 5.523333 7.021041 5.352727 3.585948 25 C 5.612392 3.475147 4.082739 6.531263 6.171746 26 C 6.160045 6.702858 8.326520 6.588481 4.722504 27 C 5.225866 5.709989 7.008837 5.442188 4.126441 28 C 7.353916 7.816471 9.424256 7.674049 5.972482 29 C 6.587249 6.980346 8.277312 6.710067 5.511135 30 C 7.538295 7.938079 9.403686 7.727706 6.302802 31 C 8.919002 9.261700 10.705416 9.041709 7.719909 32 H 1.093370 2.820468 2.635075 2.149385 2.110277 33 H 2.842350 1.091645 3.462446 4.184144 2.624523 34 H 2.746416 1.088995 2.863250 4.224679 3.072335 35 H 2.167545 4.191446 3.541568 1.090542 2.755586 36 H 2.171109 4.245536 2.704414 1.092563 3.447502 37 H 2.163677 4.706012 4.018104 1.092474 2.726291 38 H 3.224471 2.424238 2.713672 3.780687 3.754841 39 H 3.754625 3.880245 2.130405 3.633759 4.938849 40 H 5.160707 5.067992 3.424296 5.641657 6.474507 41 H 5.625670 5.706040 3.422494 5.392165 7.024247 42 H 4.987933 2.864165 3.752760 6.272065 5.569079 43 H 4.950316 5.421671 7.181543 5.813785 3.495957 44 H 6.467528 4.458257 4.880721 7.254565 7.021149 45 H 6.338559 6.920603 8.607331 6.861655 4.845965 46 H 4.582874 5.062782 6.147734 4.727739 3.726422 47 H 8.289243 8.742219 10.415542 8.629911 6.866061 48 H 7.054416 7.379839 8.513098 7.064640 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630540 6.796694 0.000000 19 C 1.383865 2.783043 7.992284 0.000000 20 C 2.756213 1.390717 8.135557 2.424631 0.000000 21 C 3.512187 4.146584 6.838969 4.231627 4.779673 22 C 6.655541 7.280628 1.367524 8.010960 8.550803 23 C 2.364912 2.384077 8.635264 1.385968 1.384972 24 C 7.900521 7.769761 1.475712 9.254042 9.142603 25 C 4.684389 4.172356 7.311588 5.295856 4.835210 26 C 9.124095 9.134296 2.510020 10.489371 10.501544 27 C 8.073681 7.529174 2.484021 9.380154 8.907303 28 C 10.313373 10.123047 3.780481 11.671342 11.503160 29 C 9.392461 8.694705 3.763646 10.680714 10.061181 30 C 10.434947 9.928154 4.269689 11.759672 11.305392 31 C 11.782677 11.147529 5.704852 13.092385 12.514303 32 H 2.751625 3.851078 4.310076 3.981714 4.821302 33 H 4.138235 4.472325 3.619639 5.461279 5.724293 34 H 2.923691 4.160112 4.698703 4.202663 5.157699 35 H 4.564436 3.834100 4.110047 5.586321 4.990241 36 H 3.375782 3.006458 5.356519 4.162747 3.855272 37 H 4.557379 4.631753 4.321679 5.525834 5.585505 38 H 3.997464 2.872395 4.913046 5.045467 4.186749 39 H 3.350795 1.082977 6.587358 3.865984 2.145380 40 H 2.151582 3.865428 8.647404 1.082440 3.409952 41 H 3.839256 2.163306 8.902028 3.399864 1.083115 42 H 3.413408 4.633206 7.090481 4.059940 5.146683 43 H 7.572826 8.317697 2.212357 8.917983 9.575034 44 H 5.568864 4.711394 8.037518 6.063864 5.265446 45 H 9.262021 9.535378 2.740326 10.627906 10.875468 46 H 7.296719 6.558366 2.673252 8.561030 7.928139 47 H 11.252738 11.158056 4.654798 12.618362 12.535885 48 H 9.717787 8.765418 4.630817 10.952193 10.099582 21 22 23 24 25 21 C 0.000000 22 C 6.887808 0.000000 23 C 4.793405 8.844265 0.000000 24 C 7.842882 2.537896 9.783391 0.000000 25 C 2.091282 7.716043 5.337618 8.015632 0.000000 26 C 8.968575 3.031575 11.090631 1.400532 9.218887 27 C 7.911725 3.763484 9.721573 1.400280 7.722658 28 C 9.999003 4.411666 12.189171 2.421699 10.037860 29 C 9.059489 4.946476 10.951918 2.422017 8.677879 30 C 10.040903 5.207935 12.127674 2.794162 9.793493 31 C 11.272885 6.619142 13.399367 4.229347 10.874055 32 H 4.832719 4.221108 4.846568 5.693977 5.970464 33 H 3.238966 3.841550 6.110554 4.617323 3.884532 34 H 2.644535 4.519177 5.146458 5.957238 4.136238 35 H 6.343408 4.880601 5.735342 4.918568 6.513544 36 H 6.019890 5.791773 4.337570 6.413337 6.495714 37 H 6.910553 4.657019 5.955686 5.393464 7.551913 38 H 3.704674 5.656243 5.087382 5.588666 3.184514 39 H 4.595911 7.261577 3.369160 7.389748 4.182951 40 H 4.722127 8.516175 2.161388 9.973679 6.026414 41 H 5.584112 9.420611 2.144251 9.811959 5.309035 42 H 1.080325 6.935553 4.875497 8.213515 3.150641 43 H 7.626827 1.079885 9.814514 2.942676 8.520628 44 H 3.135540 8.553138 5.900941 8.605704 1.080410 45 H 9.184287 2.744574 11.344293 2.162199 9.659369 46 H 7.221920 4.025503 8.807289 2.146580 6.913702 47 H 10.899157 5.074823 13.184695 3.404353 11.000417 48 H 9.326842 5.884768 11.093166 3.404988 8.707288 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399905 1.399341 0.000000 31 C 3.719987 3.720277 2.453950 2.454145 1.435186 32 H 6.803840 6.149329 8.073745 7.527797 8.391042 33 H 5.757472 4.828173 6.832093 6.066759 6.965385 34 H 7.023412 6.362471 8.230666 7.672553 8.517302 35 H 6.212367 4.762286 7.163734 5.942853 7.048804 36 H 7.669814 6.423058 8.738879 7.661737 8.736529 37 H 6.492507 5.654689 7.606958 6.901320 7.786428 38 H 6.948154 5.177759 7.789811 6.254095 7.489384 39 H 8.782787 6.971151 9.663786 8.044016 9.336548 40 H 11.150994 10.207358 12.381697 11.535176 12.558722 41 H 11.193703 9.449226 12.122562 10.524483 11.819389 42 H 9.270875 8.448371 10.383493 9.653751 10.558092 43 H 2.929473 4.299331 4.257900 5.300032 5.282887 44 H 9.812712 8.162189 10.524402 8.998303 10.153163 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279764 3.311406 0.000000 34 H 9.881601 2.593499 1.778245 0.000000 35 H 8.298152 3.058454 4.283792 4.731118 0.000000 36 H 10.024231 2.492586 4.743925 4.530581 1.775881 37 H 9.105329 2.474359 4.898112 4.856640 1.774419 38 H 8.656388 4.034876 2.572677 3.479114 3.481533 39 H 10.486953 4.306996 4.508510 4.617252 3.520170 40 H 13.918148 4.511761 6.141408 4.678064 6.461836 41 H 12.964743 5.797301 6.571436 6.157510 5.546198 42 H 11.838314 4.756435 3.632063 2.540606 6.742298 43 H 6.622801 5.156436 4.671910 5.293423 5.938703 44 H 11.138550 6.907505 4.774801 5.187904 7.120407 45 H 4.583631 6.828213 6.012145 7.076306 6.644624 46 H 4.597356 5.589826 4.283171 5.827496 3.960736 47 H 2.675804 8.947587 7.746661 9.088686 8.163803 48 H 2.675812 8.059968 6.517511 8.175609 6.188173 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815710 0.000000 39 H 3.152551 4.691475 2.393580 0.000000 40 H 4.970562 6.179402 6.022938 4.948347 0.000000 41 H 4.520247 6.286877 4.733696 2.493945 4.298062 42 H 6.245951 7.042918 4.522048 5.254016 4.318812 43 H 6.830353 5.623632 6.644729 8.319407 9.355922 44 H 7.183437 8.308052 3.708361 4.557549 6.825344 45 H 7.949710 6.655152 7.500104 9.294507 11.201764 46 H 5.631590 5.100270 4.219184 5.944292 9.440540 47 H 9.706800 8.492905 8.836078 10.724624 13.291458 48 H 7.932166 7.349047 6.309487 8.009277 11.863938 41 42 43 44 45 41 H 0.000000 42 H 6.041843 0.000000 43 H 10.463814 7.606608 0.000000 44 H 5.539627 4.166564 9.360707 0.000000 45 H 11.637218 9.364686 2.295282 10.334923 0.000000 46 H 8.426094 7.827821 4.765962 7.323155 4.294920 47 H 13.175581 11.237045 4.714676 11.497215 2.454835 48 H 10.460048 10.014678 6.315961 8.904499 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833767 0.0627184 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9310797477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8889628001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1629 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2900 1143. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000380 -0.000003363 -0.000002373 2 9 0.000000382 -0.000002259 -0.000000403 3 9 -0.000000387 0.000001977 0.000000427 4 8 -0.000000219 0.000001588 0.000000484 5 7 -0.000000076 -0.000000884 0.000003181 6 7 0.000000076 -0.000000311 -0.000001411 7 7 0.000000145 0.000000810 0.000003555 8 7 0.000000601 -0.000000984 0.000005645 9 7 -0.000000459 0.000001825 -0.000000606 10 6 0.000000135 0.000000102 0.000000303 11 6 0.000000165 -0.000000529 -0.000001754 12 6 0.000000397 -0.000001413 0.000001424 13 6 -0.000000038 0.000000746 -0.000000011 14 6 -0.000000320 0.000001136 -0.000003163 15 6 0.000000196 -0.000001236 -0.000001775 16 6 0.000000203 -0.000000629 0.000000462 17 6 -0.000000669 0.000002505 0.000000280 18 6 0.000000259 -0.000001470 -0.000001797 19 6 -0.000000315 -0.000000172 -0.000000211 20 6 -0.000000442 0.000002829 0.000000757 21 6 0.000000112 -0.000001416 0.000004457 22 6 0.000000657 -0.000003296 -0.000002211 23 6 -0.000000032 0.000001624 0.000000416 24 6 0.000000132 -0.000000871 -0.000001511 25 6 -0.000000030 0.000000419 0.000005860 26 6 0.000000248 -0.000001653 -0.000002079 27 6 -0.000000227 0.000000913 -0.000000905 28 6 -0.000000017 -0.000001159 -0.000001626 29 6 -0.000000323 0.000001508 -0.000000448 30 6 -0.000000096 0.000000642 -0.000001230 31 6 -0.000000065 0.000001484 -0.000000686 32 1 0.000000181 -0.000001397 -0.000002141 33 1 0.000000324 -0.000001391 0.000001668 34 1 0.000000331 -0.000002615 0.000001130 35 1 -0.000000448 0.000002182 -0.000002680 36 1 -0.000000426 0.000001755 -0.000003050 37 1 -0.000000229 0.000000715 -0.000004439 38 1 -0.000000242 0.000001945 0.000001972 39 1 -0.000000543 0.000003338 0.000000837 40 1 0.000000256 -0.000001193 -0.000000139 41 1 -0.000000715 0.000004211 0.000000999 42 1 0.000000487 -0.000002818 0.000003778 43 1 0.000000751 -0.000004394 -0.000002354 44 1 -0.000000136 0.000001566 0.000006581 45 1 0.000000480 -0.000003075 -0.000002595 46 1 -0.000000256 0.000001630 -0.000000445 47 1 0.000000318 -0.000001839 -0.000002124 48 1 -0.000000510 0.000002917 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006581 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000082 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.68D-11 DEPred=-2.37D-11 R=-7.10D-01 Trust test=-7.10D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.10161754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410516D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 0.00000 0.00000 0.00000 0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 0.00000 0.00000 0.00000 0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 -0.00000 0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 -0.00000 0.00000 -0.00000 -0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61826 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 -0.00000 -0.00000 1.87494 A3 2.09751 -0.00000 0.00000 0.00000 0.00000 2.09751 A4 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A5 2.26771 -0.00000 0.00000 0.00000 0.00000 2.26771 A6 1.95224 0.00000 0.00000 0.00000 0.00000 1.95224 A7 1.79219 -0.00000 0.00000 -0.00000 -0.00000 1.79219 A8 1.79123 0.00000 0.00000 0.00000 0.00000 1.79123 A9 1.87559 0.00000 0.00000 0.00000 0.00000 1.87559 A10 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90168 A11 1.92927 0.00000 0.00000 0.00000 0.00000 1.92928 A12 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A13 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A14 1.92109 -0.00000 0.00000 -0.00000 -0.00000 1.92109 A15 1.94511 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 0.00000 0.00000 0.00000 0.00000 1.96071 A17 1.85604 -0.00000 0.00000 -0.00000 -0.00000 1.85604 A18 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A19 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 -0.00000 1.87428 A21 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 0.00000 0.00000 0.00000 1.89679 A23 1.87801 -0.00000 0.00000 -0.00000 -0.00000 1.87801 A24 1.90045 0.00000 0.00000 0.00000 0.00000 1.90045 A25 1.94868 0.00000 0.00000 -0.00000 -0.00000 1.94868 A26 1.90708 0.00000 0.00000 0.00000 0.00000 1.90708 A27 2.14467 -0.00000 0.00000 -0.00000 -0.00000 2.14467 A28 2.10706 0.00000 0.00000 0.00000 0.00000 2.10707 A29 2.03144 0.00000 0.00000 0.00000 0.00000 2.03144 A30 1.92578 -0.00000 0.00000 -0.00000 -0.00000 1.92578 A31 1.92862 -0.00000 0.00000 -0.00000 -0.00000 1.92862 A32 1.91846 0.00000 0.00000 0.00000 0.00000 1.91846 A33 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A34 1.89798 0.00000 0.00000 0.00000 0.00000 1.89799 A35 1.89216 0.00000 0.00000 0.00000 0.00000 1.89216 A36 1.98579 -0.00000 0.00000 -0.00000 -0.00000 1.98579 A37 2.11333 -0.00000 0.00000 -0.00000 -0.00000 2.11333 A38 2.18402 0.00000 0.00000 0.00000 0.00000 2.18402 A39 2.08222 0.00000 0.00000 0.00000 0.00000 2.08222 A40 2.04236 0.00000 0.00000 0.00000 0.00000 2.04236 A41 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A42 2.13257 -0.00000 0.00000 -0.00000 -0.00000 2.13257 A43 2.06018 -0.00000 0.00000 -0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 -0.00000 -0.00000 2.00377 A46 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 0.00000 0.00000 0.00000 2.20546 A48 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 -0.00000 0.00000 -0.00000 -0.00000 2.11167 A50 2.12499 0.00000 0.00000 0.00000 0.00000 2.12499 A51 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 A52 2.12002 -0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 0.00000 -0.00000 -0.00000 2.09688 A54 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92755 A55 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 -0.00000 0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 0.00000 0.00000 0.00000 2.25127 A60 2.06825 -0.00000 0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 -0.00000 0.00000 -0.00000 -0.00000 2.08398 A62 2.13096 0.00000 0.00000 0.00000 0.00000 2.13096 A63 2.12092 -0.00000 0.00000 -0.00000 -0.00000 2.12092 A64 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A66 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A67 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A68 2.15688 -0.00000 0.00000 0.00000 0.00000 2.15688 A69 2.10724 0.00000 0.00000 0.00000 0.00000 2.10724 A70 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 -0.00000 0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 A74 2.09795 0.00000 0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 -0.00000 2.09902 A77 2.09562 -0.00000 0.00000 -0.00000 -0.00000 2.09562 A78 2.08826 0.00000 0.00000 0.00000 0.00000 2.08827 A79 2.09988 -0.00000 0.00000 -0.00000 -0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 0.00000 0.00000 0.00000 2.09246 A83 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A85 3.14100 0.00000 0.00000 0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.13895 -0.00000 0.00000 -0.00001 -0.00001 3.13895 D3 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D4 3.12249 0.00000 0.00000 0.00000 0.00000 3.12249 D5 -2.84315 0.00000 0.00000 -0.00000 -0.00000 -2.84315 D6 -0.75740 0.00000 0.00000 -0.00000 -0.00000 -0.75740 D7 1.35580 0.00000 0.00000 -0.00000 -0.00000 1.35579 D8 3.03743 0.00000 0.00000 0.00001 0.00001 3.03744 D9 0.00983 0.00000 0.00000 -0.00000 -0.00000 0.00983 D10 -1.02797 0.00000 0.00000 0.00001 0.00001 -1.02795 D11 1.05838 0.00000 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0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00165 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.891702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763179 -1.701339 2.596189 2 9 0 -3.549685 -0.999798 1.766535 3 9 0 -6.991865 -0.956863 -1.398963 4 8 0 -0.814833 0.236474 -1.265656 5 7 0 -2.119177 2.019126 0.700673 6 7 0 1.555769 -1.052692 0.249863 7 7 0 -1.848927 2.725758 -0.421601 8 7 0 -3.658750 3.572151 0.623506 9 7 0 8.633144 0.990340 -1.670466 10 6 0 -1.514147 -0.222372 -0.134593 11 6 0 -0.878718 -1.580860 0.288814 12 6 0 -1.367174 0.817515 1.004014 13 6 0 -2.998763 -0.433024 -0.467692 14 6 0 -0.818951 -2.561862 -0.886566 15 6 0 0.489497 -1.408409 0.897812 16 6 0 -3.943043 -0.806078 0.487346 17 6 0 -3.470917 -0.247504 -1.767020 18 6 0 2.659021 -0.984278 1.074836 19 6 0 -5.286139 -0.988391 0.208173 20 6 0 -4.810076 -0.419807 -2.100271 21 6 0 -3.203769 2.529762 1.300520 22 6 0 2.417582 -1.300397 2.383231 23 6 0 -5.695401 -0.787348 -1.100641 24 6 0 3.954070 -0.573987 0.498437 25 6 0 -2.799261 3.644585 -0.421979 26 6 0 5.152259 -0.726582 1.207343 27 6 0 3.990499 -0.017010 -0.785788 28 6 0 6.357687 -0.323878 0.655583 29 6 0 5.190531 0.387196 -1.349117 30 6 0 6.379745 0.236135 -0.627240 31 6 0 7.625942 0.652959 -1.204308 32 1 0 -1.530211 -1.997644 1.061669 33 1 0 -0.313021 1.081600 1.107504 34 1 0 -1.735190 0.429377 1.952605 35 1 0 -0.160321 -2.178874 -1.666828 36 1 0 -1.815103 -2.714646 -1.308505 37 1 0 -0.436400 -3.527080 -0.546701 38 1 0 -1.012709 1.183282 -1.366112 39 1 0 -2.758110 0.033305 -2.532456 40 1 0 -5.983041 -1.274842 0.985315 41 1 0 -5.163982 -0.273357 -3.113405 42 1 0 -3.613115 2.120647 2.212750 43 1 0 3.102497 -1.307225 3.218094 44 1 0 -2.866892 4.390552 -1.200596 45 1 0 5.152773 -1.174220 2.194886 46 1 0 3.064213 0.097135 -1.336107 47 1 0 7.280695 -0.446818 1.210485 48 1 0 5.210188 0.820104 -2.342799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447615 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599901 4.266376 6.292658 0.000000 5 N 5.073738 3.506610 6.083426 2.957298 0.000000 6 N 2.560114 5.326232 8.705738 3.094916 4.810876 7 N 5.960649 4.643305 6.400528 2.824591 1.353464 8 N 7.159234 4.713929 5.975952 4.773210 2.188179 9 N 9.348038 12.813857 15.748213 9.486646 11.058622 10 C 3.851068 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107307 6.372483 2.392313 3.829917 12 C 3.663065 2.940649 6.368664 2.407092 1.449619 13 C 5.014797 2.369920 4.133587 2.419612 2.855133 14 C 3.920869 4.115325 6.398707 2.823900 5.019498 15 C 1.745048 4.151702 7.838996 3.014550 4.311849 16 C 5.234237 1.352251 3.588345 3.734385 3.369536 17 C 6.251303 3.613608 3.610504 2.745975 3.613076 18 C 2.534346 6.247137 9.962934 4.363004 5.656113 19 C 6.542565 2.333216 2.343797 4.864673 4.395152 20 C 7.400015 4.108183 2.353820 4.133915 4.586351 21 C 5.942865 3.576956 5.813212 4.189444 1.340487 22 C 1.715562 6.006575 10.146955 5.111248 5.867914 23 C 7.497678 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622055 11.115765 5.148914 6.606774 25 C 7.097831 5.188739 6.301250 4.032984 2.089253 26 C 4.705642 8.724171 12.422786 6.530650 7.789057 27 C 4.968936 8.020885 11.039549 4.835882 6.609354 28 C 6.079628 9.992352 13.521553 7.446490 8.794824 29 C 6.287198 9.382026 12.256417 6.007835 7.765093 30 C 6.759446 10.288404 13.446886 7.222848 8.784878 31 C 8.190483 11.681273 14.707471 8.451267 10.023109 32 H 2.775280 2.360256 6.080100 3.304466 4.075738 33 H 3.334537 3.904169 7.419210 2.568646 2.075251 34 H 3.346042 2.317230 6.386494 3.352831 2.059631 35 H 4.387961 4.966487 6.945147 2.534410 5.202440 36 H 4.787584 3.924965 5.467801 3.116326 5.151490 37 H 3.827541 4.629337 7.092707 3.850253 5.928581 38 H 5.212930 4.584273 6.350718 0.972466 2.488877 39 H 6.458441 4.491683 4.493320 2.328601 3.847706 40 H 6.948978 2.570443 2.608375 5.836207 5.085341 41 H 8.352833 5.191097 2.597624 4.752809 5.391985 42 H 5.822933 3.152826 5.825075 4.845596 2.128035 43 H 2.452448 6.815647 11.105680 6.150813 6.683405 44 H 8.043887 6.190795 6.756450 4.633740 3.130106 45 H 4.439305 8.714739 12.667092 7.041146 8.081546 46 H 4.898185 7.387374 10.111359 3.882187 5.891524 47 H 6.780267 10.858734 14.518105 8.493277 9.731310 48 H 7.108246 9.845508 12.366832 6.148312 8.026205 6 7 8 9 10 6 N 0.000000 7 N 5.130254 0.000000 8 N 6.979971 2.254793 0.000000 9 N 7.612547 10.697904 12.767878 0.000000 10 C 3.203377 2.980927 4.424075 10.334268 0.000000 11 C 2.491427 4.471348 5.864650 10.046162 1.558375 12 C 3.551058 2.430197 3.603350 10.353215 1.548997 13 C 4.652164 3.361867 4.203299 11.780232 1.536037 14 C 3.034528 5.407029 6.926102 10.127918 2.553815 15 C 1.297424 4.929545 6.487617 8.869556 2.546985 16 C 5.509460 4.205398 4.389562 12.885796 2.574307 17 C 5.475739 3.644350 4.509951 12.167574 2.548410 18 C 1.379284 6.027046 7.802498 6.864833 4.411185 19 C 6.842337 5.099603 4.859984 14.184185 3.864220 20 C 6.815252 4.634751 4.967921 13.523809 3.842658 21 C 6.049054 2.199935 1.323605 12.300776 3.533923 22 C 2.314160 6.502315 7.984996 7.766154 4.791666 23 C 7.380633 5.253415 5.111346 14.449639 4.328432 24 C 2.458210 6.738662 8.669552 5.389340 5.515955 25 C 6.440657 1.321884 1.355362 11.802695 4.085029 26 C 3.736021 7.974253 9.821092 4.831787 6.818797 27 C 2.841324 6.461757 8.566166 4.832345 5.546834 28 C 4.873828 8.820948 10.747516 3.509326 7.912046 29 C 4.223921 7.475502 9.609628 3.509790 6.841006 30 C 5.069628 8.599509 10.651983 2.595179 7.922529 31 C 6.470770 9.730482 11.798596 1.159993 9.244011 32 H 3.327948 4.961068 5.978736 10.940127 2.140769 33 H 2.963634 2.720372 4.198928 9.367994 2.164683 34 H 3.990773 3.305020 3.917092 10.997439 2.197733 35 H 2.808373 5.334548 7.110480 9.347136 2.829928 36 H 4.068585 5.512326 6.830484 11.091610 2.771294 37 H 3.275034 6.411619 7.883654 10.194437 3.500352 38 H 3.769354 1.992635 4.082500 9.652582 1.934927 39 H 5.246927 3.540004 4.826456 11.463839 2.713404 40 H 7.577856 5.922425 5.387632 15.027211 4.725769 41 H 7.554733 5.218246 5.569395 13.929813 4.711392 42 H 6.374980 3.227743 2.152822 12.896814 3.924975 43 H 3.356716 7.350437 8.732391 7.730775 5.807824 44 H 7.161890 2.101101 2.150388 12.001377 4.923957 45 H 4.091004 8.430874 10.131151 5.633760 7.126030 46 H 2.472409 5.646673 7.817547 5.650009 4.744165 47 H 5.836494 9.801987 11.669110 3.492051 8.899937 48 H 4.856340 7.560001 9.748374 3.492512 7.153993 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495295 0.000000 16 C 3.166984 3.088382 1.393891 3.838015 4.492070 17 C 3.567041 3.638493 1.394848 3.628274 4.912627 18 C 3.672784 4.411543 5.890143 4.293269 2.217670 19 C 4.447795 4.387818 2.448942 4.861073 5.831808 20 C 4.744612 4.798034 2.438513 4.689409 6.168575 21 C 4.829764 2.528396 3.456400 6.032854 5.414017 22 C 3.915461 4.551061 6.181980 4.770535 2.436318 23 C 5.075498 5.073333 2.792495 5.193698 6.529356 24 C 4.941010 5.523361 7.021051 5.352720 3.585949 25 C 5.612396 3.475148 4.082742 6.531267 6.171752 26 C 6.160046 6.702878 8.326528 6.588478 4.722504 27 C 5.225866 5.710033 7.008854 5.442172 4.126441 28 C 7.353917 7.816499 9.424267 7.674043 5.972482 29 C 6.587249 6.980393 8.277331 6.710050 5.511135 30 C 7.538296 7.938119 9.403703 7.727693 6.302803 31 C 8.919002 9.261744 10.705434 9.041695 7.719909 32 H 1.093370 2.820465 2.635076 2.149385 2.110276 33 H 2.842351 1.091645 3.462447 4.184148 2.624529 34 H 2.746416 1.088996 2.863248 4.224677 3.072341 35 H 2.167545 4.191448 3.541563 1.090542 2.755587 36 H 2.171109 4.245532 2.704407 1.092564 3.447502 37 H 2.163678 4.706013 4.018100 1.092474 2.726292 38 H 3.224471 2.424237 2.713671 3.780688 3.754841 39 H 3.754625 3.880246 2.130405 3.633756 4.938849 40 H 5.160705 5.067992 3.424296 5.641647 6.474507 41 H 5.625668 5.706040 3.422494 5.392157 7.024246 42 H 4.987947 2.864167 3.752791 6.272081 5.569086 43 H 4.950316 5.421681 7.181546 5.813785 3.495957 44 H 6.467530 4.458257 4.880720 7.254567 7.021155 45 H 6.338560 6.920613 8.607335 6.861660 4.845966 46 H 4.582875 5.062835 6.147754 4.727717 3.726422 47 H 8.289244 8.742243 10.415552 8.629907 6.866061 48 H 7.054416 7.379895 8.513120 7.064617 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630547 6.796699 0.000000 19 C 1.383865 2.783044 7.992289 0.000000 20 C 2.756214 1.390717 8.135560 2.424631 0.000000 21 C 3.512208 4.146610 6.838985 4.231653 4.779703 22 C 6.655545 7.280630 1.367524 8.010963 8.550805 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900531 7.769769 1.475712 9.254050 9.142610 25 C 4.684390 4.172362 7.311611 5.295859 4.835217 26 C 9.124102 9.134304 2.510020 10.489377 10.501549 27 C 8.073698 7.529188 2.484021 9.380168 8.907314 28 C 10.313383 10.123057 3.780481 11.671352 11.503168 29 C 9.392480 8.694720 3.763646 10.680731 10.061194 30 C 10.434963 9.928168 4.269690 11.759686 11.305404 31 C 11.782695 11.147544 5.704853 13.092401 12.514317 32 H 2.751624 3.851080 4.310075 3.981714 4.821302 33 H 4.138235 4.472327 3.619662 5.461279 5.724294 34 H 2.923688 4.160111 4.698722 4.202660 5.157698 35 H 4.564430 3.834094 4.110045 5.586312 4.990232 36 H 3.375772 3.006451 5.356517 4.162734 3.855262 37 H 4.557373 4.631748 4.321673 5.525825 5.585496 38 H 3.997464 2.872396 4.913058 5.045467 4.186751 39 H 3.350796 1.082977 6.587362 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902030 3.399864 1.083115 42 H 3.413443 4.633242 7.090493 4.059983 5.146725 43 H 7.572831 8.317700 2.212357 8.917987 9.575037 44 H 5.568862 4.711395 8.037543 6.063862 5.265448 45 H 9.262024 9.535382 2.740326 10.627908 10.875471 46 H 7.296740 6.558382 2.673252 8.561048 7.928152 47 H 11.252746 11.158065 4.654797 12.618370 12.535892 48 H 9.717809 8.765436 4.630817 10.952214 10.099598 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793435 8.844267 0.000000 24 C 7.842911 2.537896 9.783397 0.000000 25 C 2.091282 7.716054 5.337624 8.015671 0.000000 26 C 8.968593 3.031573 11.090636 1.400531 9.218918 27 C 7.911778 3.763487 9.721585 1.400280 7.722725 28 C 9.999033 4.411665 12.189178 2.421699 10.037905 29 C 9.059550 4.946478 10.951932 2.422017 8.677957 30 C 10.040952 5.207936 12.127686 2.794162 9.793559 31 C 11.272941 6.619143 13.399381 4.229348 10.874131 32 H 4.832727 4.221107 4.846567 5.693976 5.970464 33 H 3.238958 3.841560 6.110555 4.617358 3.884533 34 H 2.644533 4.519189 5.146455 5.957266 4.136237 35 H 6.343421 4.880602 5.735331 4.918562 6.513549 36 H 6.019902 5.791773 4.337557 6.413332 6.495715 37 H 6.910563 4.657019 5.955676 5.393450 7.551916 38 H 3.704683 5.656246 5.087382 5.588688 3.184520 39 H 4.595935 7.261578 3.369160 7.389755 4.182959 40 H 4.722152 8.516178 2.161388 9.973687 6.026416 41 H 5.584142 9.420612 2.144251 9.811965 5.309044 42 H 1.080325 6.935554 4.875542 8.213538 3.150641 43 H 7.626831 1.079885 9.814517 2.942677 8.520639 44 H 3.135540 8.553150 5.900941 8.605747 1.080410 45 H 9.184289 2.744570 11.344295 2.162199 9.659384 46 H 7.221985 4.025506 8.807303 2.146580 6.913780 47 H 10.899180 5.074821 13.184701 3.404353 11.000456 48 H 9.326917 5.884771 11.093183 3.404988 8.707382 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073744 7.527797 8.391041 33 H 5.757497 4.828228 6.832126 6.066817 6.965433 34 H 7.023433 6.362513 8.230694 7.672598 8.517342 35 H 6.212368 4.762268 7.163730 5.942834 7.048792 36 H 7.669812 6.423044 8.738874 7.661722 8.736519 37 H 6.492500 5.654661 7.606945 6.901288 7.786404 38 H 6.948171 5.177796 7.789834 6.254137 7.489418 39 H 8.782793 6.971163 9.663795 8.044031 9.336561 40 H 11.150999 10.207372 12.381706 11.535192 12.558736 41 H 11.193708 9.449235 12.122569 10.524495 11.819400 42 H 9.270887 8.448417 10.383514 9.653804 10.558133 43 H 2.929470 4.299334 4.257899 5.300035 5.282888 44 H 9.812747 8.162260 10.524453 8.998388 10.153236 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279815 3.311404 0.000000 34 H 9.881644 2.593495 1.778245 0.000000 35 H 8.298138 3.058454 4.283798 4.731119 0.000000 36 H 10.024218 2.492585 4.743926 4.530575 1.775881 37 H 9.105302 2.474358 4.898117 4.856639 1.774419 38 H 8.656426 4.034875 2.572678 3.479113 3.481535 39 H 10.486968 4.306997 4.508513 4.617251 3.520164 40 H 13.918164 4.511759 6.141407 4.678061 6.461827 41 H 12.964755 5.797302 6.571438 6.157508 5.546188 42 H 11.838361 4.756448 3.632053 2.540605 6.742314 43 H 6.622803 5.156435 4.671920 5.293436 5.938704 44 H 11.138635 6.907504 4.774803 5.187902 7.120412 45 H 4.583631 6.828211 6.012157 7.076317 6.644631 46 H 4.597356 5.589826 4.283236 5.827545 3.960708 47 H 2.675805 8.947585 7.746689 9.088710 8.163803 48 H 2.675812 8.059967 6.517576 8.175661 6.188147 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980075 4.815711 0.000000 39 H 3.152547 4.691471 2.393581 0.000000 40 H 4.970548 6.179391 6.022938 4.948347 0.000000 41 H 4.520238 6.286868 4.733698 2.493945 4.298062 42 H 6.245970 7.042933 4.522059 5.254047 4.318854 43 H 6.830353 5.623631 6.644733 8.319408 9.355926 44 H 7.183436 8.308054 3.708365 4.557553 6.825342 45 H 7.949714 6.655155 7.500112 9.294511 11.201765 46 H 5.631572 5.100234 4.219230 5.944306 9.440557 47 H 9.706797 8.492896 8.836098 10.724633 13.291465 48 H 7.932146 7.349008 6.309537 8.009294 11.863958 41 42 43 44 45 41 H 0.000000 42 H 6.041885 0.000000 43 H 10.463815 7.606607 0.000000 44 H 5.539631 4.166563 9.360720 0.000000 45 H 11.637222 9.364681 2.295273 10.334941 0.000000 46 H 8.426105 7.827879 4.765967 7.323237 4.294920 47 H 13.175588 11.237060 4.714672 11.497260 2.454835 48 H 10.460061 10.014745 6.315965 8.904602 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833766 0.0627181 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291828534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870659824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3026. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2293 1834. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3026. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3447 3026. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000639 -0.000003550 -0.000002309 2 9 0.000000344 -0.000002241 -0.000000434 3 9 -0.000000389 0.000002044 0.000000466 4 8 -0.000000313 0.000001733 0.000000696 5 7 0.000000364 -0.000000959 0.000003241 6 7 0.000000046 -0.000000455 -0.000001682 7 7 -0.000000066 0.000000450 0.000004638 8 7 -0.000000022 -0.000000635 0.000005553 9 7 -0.000000440 0.000002002 -0.000000459 10 6 -0.000000198 0.000000166 0.000000181 11 6 -0.000000049 -0.000000309 -0.000001779 12 6 0.000000187 -0.000001156 0.000001534 13 6 -0.000000278 0.000000581 0.000000264 14 6 -0.000000254 0.000001147 -0.000003052 15 6 0.000000141 -0.000001217 -0.000001851 16 6 0.000000190 -0.000000526 -0.000000320 17 6 -0.000000159 0.000002326 0.000000909 18 6 0.000000198 -0.000001530 -0.000001745 19 6 0.000000226 -0.000000117 0.000000185 20 6 -0.000000497 0.000002888 0.000000591 21 6 0.000000719 -0.000001891 0.000004021 22 6 0.000000503 -0.000003230 -0.000002153 23 6 -0.000000368 0.000001557 0.000000403 24 6 0.000000096 -0.000000806 -0.000001604 25 6 0.000000048 0.000000725 0.000005416 26 6 0.000000248 -0.000001846 -0.000002070 27 6 -0.000000164 0.000000901 -0.000000754 28 6 0.000000191 -0.000001120 -0.000001728 29 6 -0.000000428 0.000001679 -0.000000612 30 6 -0.000000266 0.000000573 -0.000000864 31 6 0.000000054 0.000001356 -0.000000993 32 1 0.000000228 -0.000001389 -0.000002177 33 1 0.000000256 -0.000001521 0.000001604 34 1 0.000000527 -0.000002519 0.000001032 35 1 -0.000000424 0.000002164 -0.000002732 36 1 -0.000000336 0.000001736 -0.000003038 37 1 -0.000000201 0.000000683 -0.000004436 38 1 -0.000000249 0.000001726 0.000001841 39 1 -0.000000591 0.000003355 0.000000765 40 1 0.000000156 -0.000001130 -0.000000200 41 1 -0.000000736 0.000004215 0.000000897 42 1 0.000000545 -0.000002870 0.000003743 43 1 0.000000693 -0.000004342 -0.000002314 44 1 -0.000000165 0.000001672 0.000006551 45 1 0.000000492 -0.000003131 -0.000002625 46 1 -0.000000293 0.000001679 -0.000000446 47 1 0.000000285 -0.000001852 -0.000002175 48 1 -0.000000489 0.000002985 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006551 RMS 0.000001814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000106 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.36D-11 DEPred=-1.89D-11 R= 7.21D-01 Trust test= 7.21D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.28746174D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410529D-03 Quartic linear search produced a step of -0.29776. Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 -0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 -0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 0.00000 0.00000 -0.00000 0.00000 2.04653 R32 2.58425 -0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 0.00000 -0.00000 0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61826 R44 2.04896 0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 -0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 -0.00000 -0.00000 -0.00000 1.56199 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.749268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763181 -1.701350 2.596191 2 9 0 -3.549690 -0.999792 1.766537 3 9 0 -6.991866 -0.956846 -1.398966 4 8 0 -0.814829 0.236463 -1.265653 5 7 0 -2.119170 2.019123 0.700669 6 7 0 1.555767 -1.052700 0.249865 7 7 0 -1.848914 2.725752 -0.421606 8 7 0 -3.658736 3.572155 0.623496 9 7 0 8.633130 0.990375 -1.670462 10 6 0 -1.514146 -0.222379 -0.134590 11 6 0 -0.878720 -1.580867 0.288820 12 6 0 -1.367172 0.817510 1.004016 13 6 0 -2.998761 -0.433027 -0.467691 14 6 0 -0.818956 -2.561872 -0.886557 15 6 0 0.489496 -1.408417 0.897816 16 6 0 -3.943045 -0.806074 0.487347 17 6 0 -3.470912 -0.247509 -1.767020 18 6 0 2.659020 -0.984286 1.074835 19 6 0 -5.286142 -0.988380 0.208172 20 6 0 -4.810072 -0.419806 -2.100273 21 6 0 -3.203760 2.529766 1.300513 22 6 0 2.417584 -1.300408 2.383230 23 6 0 -5.695401 -0.787338 -1.100642 24 6 0 3.954067 -0.573991 0.498436 25 6 0 -2.799244 3.644583 -0.421988 26 6 0 5.152258 -0.726591 1.207336 27 6 0 3.990491 -0.017002 -0.785784 28 6 0 6.357684 -0.323878 0.655576 29 6 0 5.190520 0.387214 -1.349113 30 6 0 6.379736 0.236148 -0.627241 31 6 0 7.625931 0.652983 -1.204308 32 1 0 -1.530213 -1.997648 1.061677 33 1 0 -0.313018 1.081592 1.107509 34 1 0 -1.735193 0.429376 1.952606 35 1 0 -0.160325 -2.178888 -1.666820 36 1 0 -1.815108 -2.714656 -1.308495 37 1 0 -0.436406 -3.527090 -0.546689 38 1 0 -1.012704 1.183271 -1.366113 39 1 0 -2.758104 0.033294 -2.532456 40 1 0 -5.983047 -1.274824 0.985314 41 1 0 -5.163976 -0.273357 -3.113408 42 1 0 -3.613110 2.120654 2.212743 43 1 0 3.102500 -1.307236 3.218092 44 1 0 -2.866870 4.390549 -1.200607 45 1 0 5.152776 -1.174239 2.194874 46 1 0 3.064202 0.097148 -1.336099 47 1 0 7.280694 -0.446821 1.210475 48 1 0 5.210172 0.820132 -2.342790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447625 0.000000 3 F 8.755360 4.676626 0.000000 4 O 4.599900 4.266376 6.292658 0.000000 5 N 5.073744 3.506609 6.083422 2.957297 0.000000 6 N 2.560114 5.326235 8.705737 3.094910 4.810871 7 N 5.960652 4.643305 6.400524 2.824589 1.353463 8 N 7.159242 4.713930 5.975948 4.773209 2.188179 9 N 9.348038 12.813853 15.748203 9.486632 11.058596 10 C 3.851070 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107310 6.372486 2.392313 3.829917 12 C 3.663070 2.940648 6.368661 2.407092 1.449619 13 C 5.014801 2.369919 4.133588 2.419612 2.855133 14 C 3.920866 4.115327 6.398711 2.823900 5.019498 15 C 1.745048 4.151707 7.838999 3.014547 4.311848 16 C 5.234244 1.352251 3.588345 3.734384 3.369535 17 C 6.251305 3.613607 3.610504 2.745974 3.613076 18 C 2.534346 6.247141 9.962934 4.362998 5.656109 19 C 6.542574 2.333216 2.343797 4.864672 4.395149 20 C 7.400019 4.108183 2.353820 4.133914 4.586350 21 C 5.942874 3.576957 5.813209 4.189443 1.340487 22 C 1.715562 6.006582 10.146960 5.111244 5.867915 23 C 7.497685 3.587469 1.341101 4.989527 4.889823 24 C 3.981616 7.622057 11.115762 5.148905 6.606765 25 C 7.097836 5.188740 6.301247 4.032983 2.089253 26 C 4.705642 8.724176 12.422785 6.530642 7.789052 27 C 4.968935 8.020882 11.039541 4.835869 6.609335 28 C 6.079628 9.992355 13.521549 7.446480 8.794814 29 C 6.287197 9.382021 12.256407 6.007821 7.765069 30 C 6.759445 10.288402 13.446878 7.222835 8.784859 31 C 8.190482 11.681270 14.707462 8.451253 10.023086 32 H 2.775281 2.360260 6.080106 3.304466 4.075738 33 H 3.334538 3.904167 7.419208 2.568648 2.075251 34 H 3.346053 2.317227 6.386490 3.352831 2.059631 35 H 4.387958 4.966488 6.945149 2.534410 5.202440 36 H 4.787582 3.924965 5.467806 3.116328 5.151491 37 H 3.827536 4.629339 7.092714 3.850253 5.928581 38 H 5.212932 4.584272 6.350713 0.972466 2.488876 39 H 6.458441 4.491682 4.493320 2.328600 3.847707 40 H 6.948989 2.570443 2.608374 5.836207 5.085337 41 H 8.352837 5.191097 2.597624 4.752808 5.391984 42 H 5.822944 3.152825 5.825070 4.845594 2.128034 43 H 2.452448 6.815656 11.105685 6.150809 6.683407 44 H 8.043891 6.190796 6.756447 4.633738 3.130106 45 H 4.439306 8.714747 12.667095 7.041140 8.081547 46 H 4.898183 7.387367 10.111349 3.882172 5.891499 47 H 6.780267 10.858738 14.518102 8.493268 9.731302 48 H 7.108244 9.845500 12.366819 6.148296 8.026175 6 7 8 9 10 6 N 0.000000 7 N 5.130246 0.000000 8 N 6.979966 2.254793 0.000000 9 N 7.612548 10.697870 12.767842 0.000000 10 C 3.203374 2.980926 4.424076 10.334258 0.000000 11 C 2.491426 4.471347 5.864651 10.046162 1.558375 12 C 3.551056 2.430197 3.603350 10.353200 1.548997 13 C 4.652162 3.361868 4.203301 11.780222 1.536037 14 C 3.034528 5.407029 6.926103 10.127926 2.553816 15 C 1.297424 4.929542 6.487617 8.869557 2.546984 16 C 5.509461 4.205398 4.389563 12.885789 2.574307 17 C 5.475734 3.644351 4.509953 12.167560 2.548410 18 C 1.379284 6.027038 7.802494 6.864833 4.411182 19 C 6.842338 5.099600 4.859982 14.184177 3.864220 20 C 6.815248 4.634751 4.967922 13.523795 3.842657 21 C 6.049051 2.199934 1.323606 12.300747 3.533923 22 C 2.314160 6.502313 7.984998 7.766153 4.791666 23 C 7.380631 5.253413 5.111344 14.449629 4.328432 24 C 2.458210 6.738647 8.669541 5.389340 5.515950 25 C 6.440650 1.321884 1.355363 11.802656 4.085029 26 C 3.736021 7.974242 9.821085 4.831787 6.818793 27 C 2.841324 6.461732 8.566142 4.832345 5.546825 28 C 4.873828 8.820931 10.747501 3.509326 7.912040 29 C 4.223922 7.475471 9.609598 3.509791 6.840996 30 C 5.069628 8.599482 10.651958 2.595179 7.922520 31 C 6.470770 9.730451 11.798565 1.159993 9.244001 32 H 3.327948 4.961068 5.978739 10.940129 2.140769 33 H 2.963632 2.720373 4.198929 9.367978 2.164684 34 H 3.990776 3.305019 3.917093 10.997430 2.197733 35 H 2.808372 5.334546 7.110480 9.347144 2.829928 36 H 4.068585 5.512327 6.830487 11.091617 2.771295 37 H 3.275035 6.411618 7.883655 10.194452 3.500352 38 H 3.769349 1.992634 4.082499 9.652562 1.934927 39 H 5.246920 3.540006 4.826459 11.463823 2.713404 40 H 7.577858 5.922422 5.387629 15.027205 4.725770 41 H 7.554728 5.218245 5.569395 13.929797 4.711392 42 H 6.374979 3.227742 2.152822 12.896790 3.924974 43 H 3.356717 7.350435 8.732394 7.730773 5.807824 44 H 7.161881 2.101101 2.150388 12.001331 4.923957 45 H 4.091003 8.430869 10.131151 5.633759 7.126029 46 H 2.472410 5.646643 7.817518 5.650010 4.744154 47 H 5.836494 9.801972 11.669098 3.492050 8.899932 48 H 4.856340 7.559963 9.748334 3.492513 7.153981 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075546 0.000000 15 C 1.507525 2.900559 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838017 4.492073 17 C 3.567041 3.638492 1.394848 3.628273 4.912626 18 C 3.672783 4.411542 5.890141 4.293268 2.217670 19 C 4.447798 4.387816 2.448942 4.861076 5.831812 20 C 4.744613 4.798033 2.438513 4.689410 6.168574 21 C 4.829766 2.528396 3.456401 6.032855 5.414018 22 C 3.915461 4.551064 6.181981 4.770533 2.436318 23 C 5.075501 5.073331 2.792495 5.193701 6.529359 24 C 4.941009 5.523356 7.021046 5.352721 3.585948 25 C 5.612396 3.475148 4.082744 6.531267 6.171750 26 C 6.160046 6.702876 8.326525 6.588478 4.722504 27 C 5.225865 5.710021 7.008845 5.442178 4.126441 28 C 7.353916 7.816494 9.424262 7.674044 5.972482 29 C 6.587249 6.980379 8.277320 6.710057 5.511135 30 C 7.538296 7.938108 9.403694 7.727698 6.302803 31 C 8.919003 9.261730 10.705424 9.041701 7.719909 32 H 1.093370 2.820465 2.635078 2.149385 2.110277 33 H 2.842351 1.091645 3.462447 4.184149 2.624527 34 H 2.746417 1.088995 2.863246 4.224678 3.072345 35 H 2.167545 4.191449 3.541562 1.090542 2.755586 36 H 2.171109 4.245533 2.704407 1.092563 3.447502 37 H 2.163677 4.706013 4.018100 1.092474 2.726291 38 H 3.224471 2.424239 2.713670 3.780689 3.754840 39 H 3.754623 3.880247 2.130405 3.633753 4.938846 40 H 5.160709 5.067989 3.424296 5.641652 6.474512 41 H 5.625669 5.706040 3.422494 5.392158 7.024245 42 H 4.987948 2.864165 3.752790 6.272082 5.569089 43 H 4.950316 5.421683 7.181548 5.813783 3.495957 44 H 6.467530 4.458258 4.880722 7.254567 7.021152 45 H 6.338560 6.920616 8.607335 6.861656 4.845966 46 H 4.582874 5.062819 6.147743 4.727725 3.726421 47 H 8.289243 8.742239 10.415548 8.629908 6.866061 48 H 7.054416 7.379876 8.513108 7.064627 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370036 0.000000 18 C 6.630548 6.796694 0.000000 19 C 1.383865 2.783043 7.992291 0.000000 20 C 2.756214 1.390717 8.135557 2.424631 0.000000 21 C 3.512208 4.146611 6.838983 4.231651 4.779703 22 C 6.655550 7.280629 1.367524 8.010969 8.550805 23 C 2.364912 2.384077 8.635267 1.385968 1.384972 24 C 7.900530 7.769762 1.475712 9.254049 9.142603 25 C 4.684391 4.172365 7.311604 5.295857 4.835217 26 C 9.124103 9.134297 2.510020 10.489378 10.501544 27 C 8.073691 7.529176 2.484021 9.380162 8.907303 28 C 10.313382 10.123049 3.780481 11.671350 11.503160 29 C 9.392472 8.694707 3.763646 10.680723 10.061181 30 C 10.434958 9.928156 4.269690 11.759680 11.305393 31 C 11.782688 11.147531 5.704853 13.092394 12.514304 32 H 2.751629 3.851081 4.310075 3.981720 4.821306 33 H 4.138234 4.472328 3.619659 5.461277 5.724295 34 H 2.923685 4.160109 4.698726 4.202656 5.157695 35 H 4.564430 3.834091 4.110043 5.586314 4.990230 36 H 3.375774 3.006451 5.356516 4.162737 3.855264 37 H 4.557376 4.631747 4.321673 5.525830 5.585498 38 H 3.997462 2.872394 4.913053 5.045464 4.186747 39 H 3.350795 1.082977 6.587355 3.865984 2.145380 40 H 2.151582 3.865429 8.647413 1.082440 3.409952 41 H 3.839257 2.163306 8.902026 3.399864 1.083115 42 H 3.413442 4.633242 7.090494 4.059980 5.146724 43 H 7.572836 8.317699 2.212357 8.917993 9.575037 44 H 5.568863 4.711398 8.037534 6.063861 5.265449 45 H 9.262028 9.535378 2.740326 10.627913 10.875468 46 H 7.296731 6.558369 2.673252 8.561039 7.928140 47 H 11.252747 11.158057 4.654797 12.618370 12.535885 48 H 9.717799 8.765421 4.630817 10.952202 10.099582 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793433 8.844271 0.000000 24 C 7.842903 2.537896 9.783394 0.000000 25 C 2.091282 7.716053 5.337623 8.015656 0.000000 26 C 8.968589 3.031574 11.090634 1.400531 9.218907 27 C 7.911758 3.763485 9.721577 1.400280 7.722697 28 C 9.999022 4.411666 12.189174 2.421699 10.037886 29 C 9.059525 4.946477 10.951922 2.422017 8.677923 30 C 10.040932 5.207936 12.127678 2.794162 9.793530 31 C 11.272916 6.619142 13.399371 4.229348 10.874096 32 H 4.832729 4.221107 4.846573 5.693977 5.970466 33 H 3.238958 3.841559 6.110554 4.617352 3.884533 34 H 2.644532 4.519197 5.146451 5.957267 4.136237 35 H 6.343421 4.880600 5.735332 4.918562 6.513549 36 H 6.019904 5.791771 4.337560 6.413333 6.495717 37 H 6.910565 4.657016 5.955681 5.393453 7.551916 38 H 3.704682 5.656245 5.087379 5.588678 3.184518 39 H 4.595936 7.261575 3.369160 7.389745 4.182962 40 H 4.722149 8.516185 2.161388 9.973688 6.026414 41 H 5.584142 9.420611 2.144251 9.811957 5.309044 42 H 1.080325 6.935560 4.875539 8.213533 3.150641 43 H 7.626835 1.079885 9.814521 2.942677 8.520638 44 H 3.135540 8.553147 5.900940 8.605729 1.080410 45 H 9.184292 2.744572 11.344297 2.162199 9.659380 46 H 7.221960 4.025505 8.807293 2.146580 6.913747 47 H 10.899172 5.074821 13.184698 3.404353 11.000440 48 H 9.326884 5.884770 11.093170 3.404988 8.707339 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803839 6.149329 8.073744 7.527797 8.391042 33 H 5.757494 4.828215 6.832120 6.066802 6.965421 34 H 7.023437 6.362506 8.230695 7.672589 8.517336 35 H 6.212366 4.762274 7.163731 5.942841 7.048796 36 H 7.669812 6.423049 8.738875 7.661728 8.736523 37 H 6.492501 5.654671 7.606949 6.901301 7.786414 38 H 6.948163 5.177779 7.789823 6.254117 7.489402 39 H 8.782784 6.971149 9.663783 8.044015 9.336547 40 H 11.151003 10.207368 12.381707 11.535186 12.558733 41 H 11.193701 9.449223 12.122559 10.524480 11.819387 42 H 9.270886 8.448401 10.383508 9.653783 10.558117 43 H 2.929471 4.299332 4.257899 5.300033 5.282887 44 H 9.812733 8.162229 10.524430 8.998349 10.153202 45 H 1.084261 3.402121 2.131750 3.872907 3.385108 46 H 3.392283 1.083461 3.871829 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797729 0.000000 33 H 8.279801 3.311401 0.000000 34 H 9.881636 2.593494 1.778245 0.000000 35 H 8.298144 3.058454 4.283800 4.731120 0.000000 36 H 10.024224 2.492585 4.743927 4.530574 1.775881 37 H 9.105315 2.474358 4.898116 4.856639 1.774419 38 H 8.656408 4.034876 2.572684 3.479115 3.481535 39 H 10.486952 4.306998 4.508515 4.617250 3.520160 40 H 13.918159 4.511766 6.141404 4.678057 6.461829 41 H 12.964740 5.797305 6.571439 6.157506 5.546187 42 H 11.838341 4.756450 3.632051 2.540603 6.742314 43 H 6.622802 5.156436 4.671919 5.293444 5.938702 44 H 11.138594 6.907506 4.774804 5.187903 7.120410 45 H 4.583631 6.828212 6.012158 7.076326 6.644626 46 H 4.597357 5.589826 4.283219 5.827534 3.960719 47 H 2.675805 8.947586 7.746684 9.088713 8.163802 48 H 2.675812 8.059968 6.517558 8.175648 6.188158 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980076 4.815711 0.000000 39 H 3.152547 4.691469 2.393579 0.000000 40 H 4.970552 6.179398 6.022935 4.948347 0.000000 41 H 4.520240 6.286870 4.733694 2.493945 4.298062 42 H 6.245971 7.042934 4.522057 5.254048 4.318849 43 H 6.830351 5.623628 6.644732 8.319405 9.355935 44 H 7.183438 8.308054 3.708363 4.557557 6.825340 45 H 7.949710 6.655151 7.500108 9.294504 11.201772 46 H 5.631579 5.100248 4.219210 5.944291 9.440550 47 H 9.706797 8.492899 8.836088 10.724621 13.291468 48 H 7.932154 7.349025 6.309513 8.009277 11.863949 41 42 43 44 45 41 H 0.000000 42 H 6.041883 0.000000 43 H 10.463815 7.606614 0.000000 44 H 5.539632 4.166564 9.360717 0.000000 45 H 11.637217 9.364688 2.295276 10.334934 0.000000 46 H 8.426092 7.827857 4.765964 7.323201 4.294920 47 H 13.175578 11.237056 4.714674 11.497240 2.454835 48 H 10.460044 10.014716 6.315963 8.904553 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833761 0.0627182 0.0596616 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9295925560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8874756814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3447 3026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000488 -0.000003462 -0.000002351 2 9 0.000000391 -0.000002292 -0.000000332 3 9 -0.000000341 0.000001949 0.000000439 4 8 -0.000000282 0.000001616 0.000000609 5 7 0.000000305 -0.000000697 0.000003475 6 7 -0.000000015 -0.000000337 -0.000001481 7 7 0.000000079 0.000000724 0.000003916 8 7 0.000000449 -0.000000953 0.000005629 9 7 -0.000000378 0.000001769 -0.000000610 10 6 0.000000001 0.000000109 0.000000175 11 6 0.000000032 -0.000000357 -0.000001766 12 6 0.000000212 -0.000001473 0.000001351 13 6 -0.000000123 0.000000709 0.000000191 14 6 -0.000000269 0.000001122 -0.000003101 15 6 0.000000268 -0.000001352 -0.000001859 16 6 0.000000159 -0.000000546 0.000000065 17 6 -0.000000484 0.000002503 0.000000509 18 6 0.000000244 -0.000001576 -0.000001784 19 6 -0.000000106 -0.000000214 -0.000000108 20 6 -0.000000482 0.000002876 0.000000700 21 6 0.000000084 -0.000001679 0.000004145 22 6 0.000000551 -0.000003170 -0.000002123 23 6 -0.000000180 0.000001577 0.000000452 24 6 0.000000105 -0.000000754 -0.000001527 25 6 -0.000000033 0.000000565 0.000005680 26 6 0.000000325 -0.000001708 -0.000002077 27 6 -0.000000181 0.000000977 -0.000000875 28 6 0.000000060 -0.000001018 -0.000001822 29 6 -0.000000198 0.000001480 -0.000000449 30 6 -0.000000084 0.000000598 -0.000001131 31 6 -0.000000316 0.000001457 -0.000000647 32 1 0.000000171 -0.000001368 -0.000002166 33 1 0.000000314 -0.000001447 0.000001530 34 1 0.000000492 -0.000002533 0.000001148 35 1 -0.000000440 0.000002181 -0.000002700 36 1 -0.000000386 0.000001736 -0.000003046 37 1 -0.000000206 0.000000705 -0.000004455 38 1 -0.000000264 0.000001839 0.000001959 39 1 -0.000000580 0.000003397 0.000000805 40 1 0.000000231 -0.000001201 -0.000000180 41 1 -0.000000710 0.000004214 0.000000952 42 1 0.000000563 -0.000002802 0.000003798 43 1 0.000000722 -0.000004358 -0.000002330 44 1 -0.000000148 0.000001607 0.000006586 45 1 0.000000478 -0.000003055 -0.000002564 46 1 -0.000000288 0.000001604 -0.000000469 47 1 0.000000276 -0.000001823 -0.000002127 48 1 -0.000000505 0.000002859 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006586 RMS 0.000001808 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 0.000000086 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 4.18D-11 DEPred=-1.75D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.82748672D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410534D-03 Skip linear search -- no minimum in search direction. 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 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 0.00000 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0.02403 -0.00000 0.00000 -0.00000 -0.00000 0.02403 D103 0.00932 -0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 0.00000 0.00000 0.00000 0.00000 -3.11918 D105 3.13282 0.00000 0.00000 0.00001 0.00001 3.13282 D106 -0.00622 0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00719 0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 -0.00000 0.00000 -0.00000 -0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D111 3.12348 -0.00000 0.00000 -0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D119 3.13380 -0.00000 0.00000 -0.00000 -0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.676950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701314 2.596191 2 9 0 -3.549687 -0.999813 1.766529 3 9 0 -6.991860 -0.956886 -1.398978 4 8 0 -0.814836 0.236493 -1.265649 5 7 0 -2.119198 2.019129 0.700684 6 7 0 1.555774 -1.052679 0.249864 7 7 0 -1.848951 2.725765 -0.421589 8 7 0 -3.658774 3.572150 0.623524 9 7 0 8.633163 0.990284 -1.670484 10 6 0 -1.514150 -0.222363 -0.134590 11 6 0 -0.878713 -1.580848 0.288813 12 6 0 -1.367187 0.817521 1.004022 13 6 0 -2.998763 -0.433022 -0.467694 14 6 0 -0.818942 -2.561845 -0.886571 15 6 0 0.489501 -1.408393 0.897813 16 6 0 -3.943043 -0.806088 0.487340 17 6 0 -3.470915 -0.247498 -1.767022 18 6 0 2.659025 -0.984263 1.074837 19 6 0 -5.286137 -0.988410 0.208162 20 6 0 -4.810073 -0.419809 -2.100278 21 6 0 -3.203790 2.529760 1.300535 22 6 0 2.417583 -1.300376 2.383233 23 6 0 -5.695397 -0.787362 -1.100651 24 6 0 3.954077 -0.573982 0.498437 25 6 0 -2.799287 3.644589 -0.421962 26 6 0 5.152263 -0.726572 1.207347 27 6 0 3.990511 -0.017025 -0.785796 28 6 0 6.357695 -0.323881 0.655584 29 6 0 5.190546 0.387168 -1.349129 30 6 0 6.379758 0.236111 -0.627247 31 6 0 7.625958 0.652918 -1.204320 32 1 0 -1.530204 -1.997638 1.061667 33 1 0 -0.313037 1.081613 1.107518 34 1 0 -1.735206 0.429377 1.952609 35 1 0 -0.160314 -2.178852 -1.666831 36 1 0 -1.815094 -2.714633 -1.308509 37 1 0 -0.436386 -3.527063 -0.546709 38 1 0 -1.012716 1.183300 -1.366100 39 1 0 -2.758109 0.033319 -2.532454 40 1 0 -5.983039 -1.274871 0.985301 41 1 0 -5.163977 -0.273356 -3.113411 42 1 0 -3.613133 2.120642 2.212764 43 1 0 3.102498 -1.307203 3.218097 44 1 0 -2.866922 4.390559 -1.200576 45 1 0 5.152773 -1.174196 2.194897 46 1 0 3.064227 0.097116 -1.336120 47 1 0 7.280701 -0.446819 1.210491 48 1 0 5.210207 0.820060 -2.342817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447613 0.000000 3 F 8.755352 4.676626 0.000000 4 O 4.599896 4.266376 6.292659 0.000000 5 N 5.073731 3.506612 6.083426 2.957299 0.000000 6 N 2.560114 5.326236 8.705739 3.094921 4.810889 7 N 5.960642 4.643306 6.400525 2.824590 1.353464 8 N 7.159226 4.713937 5.975963 4.773214 2.188178 9 N 9.348039 12.813874 15.748222 9.486662 11.058671 10 C 3.851064 2.891728 5.669524 1.406729 2.467397 11 C 2.834487 3.107305 6.372482 2.392313 3.829918 12 C 3.663058 2.940650 6.368663 2.407092 1.449619 13 C 5.014795 2.369920 4.133587 2.419612 2.855133 14 C 3.920873 4.115319 6.398701 2.823901 5.019498 15 C 1.745048 4.151703 7.838996 3.014550 4.311852 16 C 5.234235 1.352251 3.588345 3.734385 3.369537 17 C 6.251301 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247142 9.962936 4.363007 5.656126 19 C 6.542565 2.333216 2.343797 4.864673 4.395153 20 C 7.400014 4.108183 2.353820 4.133915 4.586350 21 C 5.942858 3.576965 5.813222 4.189448 1.340487 22 C 1.715562 6.006578 10.146957 5.111247 5.867919 23 C 7.497677 3.587469 1.341101 4.989527 4.889826 24 C 3.981617 7.622064 11.115769 5.148922 6.606799 25 C 7.097824 5.188744 6.301254 4.032986 2.089253 26 C 4.705642 8.724178 12.422790 6.530657 7.789077 27 C 4.968937 8.020899 11.039557 4.835896 6.609394 28 C 6.079628 9.992362 13.521558 7.446499 8.794853 29 C 6.287200 9.382042 12.256426 6.007852 7.765139 30 C 6.759447 10.288418 13.446894 7.222862 8.784919 31 C 8.190484 11.681289 14.707480 8.451283 10.023155 32 H 2.775280 2.360254 6.080101 3.304466 4.075738 33 H 3.334528 3.904169 7.419210 2.568648 2.075251 34 H 3.346038 2.317229 6.386492 3.352831 2.059631 35 H 4.387965 4.966482 6.945139 2.534411 5.202441 36 H 4.787587 3.924956 5.467793 3.116328 5.151488 37 H 3.827549 4.629331 7.092701 3.850254 5.928582 38 H 5.212922 4.584274 6.350720 0.972466 2.488877 39 H 6.458438 4.491683 4.493320 2.328601 3.847704 40 H 6.948977 2.570443 2.608375 5.836208 5.085342 41 H 8.352833 5.191097 2.597623 4.752810 5.391984 42 H 5.822927 3.152838 5.825089 4.845601 2.128035 43 H 2.452448 6.815651 11.105682 6.150812 6.683409 44 H 8.043880 6.190799 6.756452 4.633741 3.130106 45 H 4.439304 8.714741 12.667094 7.041149 8.081557 46 H 4.898187 7.387390 10.111367 3.882205 5.891570 47 H 6.780266 10.858742 14.518109 8.493286 9.731336 48 H 7.108247 9.845527 12.366843 6.148332 8.026259 6 7 8 9 10 6 N 0.000000 7 N 5.130267 0.000000 8 N 6.979984 2.254792 0.000000 9 N 7.612546 10.697959 12.767937 0.000000 10 C 3.203383 2.980926 4.424079 10.334285 0.000000 11 C 2.491427 4.471348 5.864653 10.046161 1.558375 12 C 3.551070 2.430197 3.603350 10.353252 1.548997 13 C 4.652168 3.361865 4.203305 11.780246 1.536038 14 C 3.034525 5.407028 6.926105 10.127903 2.553815 15 C 1.297424 4.929547 6.487621 8.869556 2.546986 16 C 5.509464 4.205397 4.389570 12.885810 2.574306 17 C 5.475742 3.644345 4.509957 12.167585 2.548411 18 C 1.379284 6.027059 7.802511 6.864834 4.411190 19 C 6.842340 5.099601 4.859994 14.184197 3.864220 20 C 6.815254 4.634747 4.967929 13.523818 3.842658 21 C 6.049068 2.199935 1.323605 12.300828 3.533927 22 C 2.314160 6.502319 7.984999 7.766155 4.791667 23 C 7.380635 5.253412 5.111355 14.449649 4.328432 24 C 2.458210 6.738687 8.669577 5.389340 5.515964 25 C 6.440670 1.321884 1.355362 11.802756 4.085031 26 C 3.736021 7.974275 9.821112 4.831787 6.818804 27 C 2.841323 6.461800 8.566209 4.832344 5.546849 28 C 4.873828 8.820979 10.747546 3.509327 7.912056 29 C 4.223921 7.475553 9.609680 3.509790 6.841022 30 C 5.069628 8.599553 10.652028 2.595179 7.922543 31 C 6.470769 9.730533 11.798649 1.159993 9.244026 32 H 3.327947 4.961067 5.978739 10.940125 2.140769 33 H 2.963651 2.720374 4.198926 9.368037 2.164684 34 H 3.990786 3.305020 3.917092 10.997476 2.197733 35 H 2.808370 5.334547 7.110483 9.347121 2.829927 36 H 4.068583 5.512323 6.830487 11.091596 2.771293 37 H 3.275028 6.411619 7.883657 10.194411 3.500352 38 H 3.769361 1.992634 4.082503 9.652609 1.934927 39 H 5.246929 3.539998 4.826461 11.463849 2.713404 40 H 7.577858 5.922424 5.387643 15.027224 4.725769 41 H 7.554735 5.218241 5.569402 13.929821 4.711392 42 H 6.374993 3.227743 2.152822 12.896863 3.924980 43 H 3.356716 7.350441 8.732394 7.730777 5.807825 44 H 7.161903 2.101101 2.150388 12.001443 4.923958 45 H 4.091005 8.430886 10.131159 5.633760 7.126034 46 H 2.472408 5.646723 7.817596 5.650008 4.744184 47 H 5.836494 9.802016 11.669137 3.492052 8.899945 48 H 4.856339 7.560062 9.748436 3.492511 7.154013 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075543 0.000000 15 C 1.507525 2.900562 3.870909 2.495295 0.000000 16 C 3.166983 3.088382 1.393891 3.838010 4.492071 17 C 3.567042 3.638491 1.394848 3.628273 4.912628 18 C 3.672784 4.411556 5.890147 4.293267 2.217670 19 C 4.447794 4.387818 2.448942 4.861067 5.831809 20 C 4.744613 4.798033 2.438513 4.689406 6.168575 21 C 4.829768 2.528397 3.456407 6.032858 5.414021 22 C 3.915461 4.551066 6.181982 4.770537 2.436318 23 C 5.075497 5.073332 2.792495 5.193692 6.529357 24 C 4.941010 5.523382 7.021058 5.352714 3.585949 25 C 5.612397 3.475148 4.082744 6.531268 6.171755 26 C 6.160047 6.702895 8.326534 6.588476 4.722504 27 C 5.225866 5.710066 7.008866 5.442160 4.126442 28 C 7.353917 7.816522 9.424276 7.674037 5.972482 29 C 6.587250 6.980429 8.277344 6.710036 5.511135 30 C 7.538296 7.938150 9.403715 7.727683 6.302803 31 C 8.919002 9.261778 10.705447 9.041682 7.719909 32 H 1.093369 2.820464 2.635078 2.149384 2.110276 33 H 2.842353 1.091645 3.462447 4.184151 2.624533 34 H 2.746416 1.088996 2.863246 4.224676 3.072346 35 H 2.167545 4.191449 3.541560 1.090542 2.755588 36 H 2.171109 4.245531 2.704402 1.092564 3.447503 37 H 2.163678 4.706014 4.018097 1.092474 2.726293 38 H 3.224471 2.424237 2.713672 3.780689 3.754841 39 H 3.754626 3.880245 2.130405 3.633756 4.938849 40 H 5.160703 5.067991 3.424296 5.641640 6.474508 41 H 5.625669 5.706039 3.422494 5.392155 7.024247 42 H 4.987952 2.864167 3.752800 6.272086 5.569092 43 H 4.950316 5.421685 7.181548 5.813786 3.495957 44 H 6.467531 4.458257 4.880721 7.254567 7.021157 45 H 6.338561 6.920622 8.607338 6.861661 4.845966 46 H 4.582876 5.062873 6.147769 4.727702 3.726423 47 H 8.289244 8.742263 10.415559 8.629903 6.866061 48 H 7.054417 7.379936 8.513137 7.064600 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630551 6.796702 0.000000 19 C 1.383865 2.783044 7.992293 0.000000 20 C 2.756214 1.390717 8.135563 2.424631 0.000000 21 C 3.512216 4.146616 6.838998 4.231662 4.779710 22 C 6.655547 7.280631 1.367524 8.010966 8.550806 23 C 2.364912 2.384077 8.635270 1.385967 1.384972 24 C 7.900538 7.769775 1.475712 9.254057 9.142614 25 C 4.684393 4.172363 7.311624 5.295862 4.835218 26 C 9.124107 9.134308 2.510020 10.489382 10.501553 27 C 8.073710 7.529197 2.484021 9.380179 8.907321 28 C 10.313391 10.123064 3.780481 11.671359 11.503174 29 C 9.392494 8.694731 3.763646 10.680743 10.061203 30 C 10.434975 9.928178 4.269690 11.759697 11.305412 31 C 11.782708 11.147555 5.704853 13.092413 12.514326 32 H 2.751624 3.851082 4.310075 3.981714 4.821304 33 H 4.138234 4.472327 3.619678 5.461279 5.724295 34 H 2.923685 4.160109 4.698736 4.202658 5.157695 35 H 4.564425 3.834090 4.110044 5.586306 4.990227 36 H 3.375764 3.006449 5.356516 4.162725 3.855258 37 H 4.557368 4.631747 4.321668 5.525819 5.585493 38 H 3.997465 2.872397 4.913063 5.045469 4.186752 39 H 3.350796 1.082977 6.587364 3.865985 2.145381 40 H 2.151582 3.865429 8.647412 1.082440 3.409952 41 H 3.839257 2.163306 8.902032 3.399864 1.083115 42 H 3.413456 4.633250 7.090506 4.059997 5.146735 43 H 7.572833 8.317701 2.212357 8.917990 9.575038 44 H 5.568864 4.711395 8.037556 6.063865 5.265448 45 H 9.262026 9.535385 2.740326 10.627911 10.875473 46 H 7.296754 6.558393 2.673253 8.561060 7.928161 47 H 11.252753 11.158072 4.654797 12.618376 12.535897 48 H 9.717826 8.765450 4.630818 10.952228 10.099609 21 22 23 24 25 21 C 0.000000 22 C 6.887816 0.000000 23 C 4.793443 8.844269 0.000000 24 C 7.842935 2.537896 9.783402 0.000000 25 C 2.091282 7.716057 5.337627 8.015697 0.000000 26 C 8.968612 3.031573 11.090640 1.400532 9.218940 27 C 7.911817 3.763488 9.721593 1.400280 7.722769 28 C 9.999061 4.411665 12.189184 2.421699 10.037937 29 C 9.059597 4.946479 10.951942 2.422017 8.678011 30 C 10.040993 5.207937 12.127694 2.794163 9.793606 31 C 11.272989 6.619144 13.399391 4.229348 10.874186 32 H 4.832730 4.221106 4.846568 5.693976 5.970465 33 H 3.238956 3.841564 6.110555 4.617384 3.884533 34 H 2.644532 4.519197 5.146452 5.957288 4.136236 35 H 6.343424 4.880604 5.735325 4.918557 6.513551 36 H 6.019904 5.791774 4.337549 6.413327 6.495715 37 H 6.910567 4.657021 5.955670 5.393439 7.551918 38 H 3.704686 5.656244 5.087384 5.588700 3.184522 39 H 4.595939 7.261578 3.369160 7.389760 4.182959 40 H 4.722162 8.516180 2.161388 9.973693 6.026421 41 H 5.584149 9.420612 2.144251 9.811969 5.309045 42 H 1.080325 6.935558 4.875554 8.213561 3.150641 43 H 7.626834 1.079885 9.814519 2.942677 8.520642 44 H 3.135540 8.553153 5.900943 8.605773 1.080410 45 H 9.184297 2.744568 11.344297 2.162199 9.659395 46 H 7.222031 4.025509 8.807313 2.146580 6.913830 47 H 10.899205 5.074820 13.184706 3.404353 11.000486 48 H 9.326973 5.884773 11.093196 3.404988 8.707448 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399340 0.000000 31 C 3.719987 3.720277 2.453951 2.454144 1.435186 32 H 6.803837 6.149329 8.073742 7.527797 8.391040 33 H 5.757517 4.828268 6.832154 6.066861 6.965471 34 H 7.023451 6.362545 8.230717 7.672633 8.517373 35 H 6.212366 4.762255 7.163726 5.942819 7.048781 36 H 7.669810 6.423035 8.738869 7.661711 8.736510 37 H 6.492493 5.654640 7.606932 6.901265 7.786385 38 H 6.948180 5.177819 7.789849 6.254165 7.489441 39 H 8.782798 6.971171 9.663801 8.044040 9.336570 40 H 11.151004 10.207383 12.381712 11.535204 12.558746 41 H 11.193712 9.449241 12.122574 10.524502 11.819407 42 H 9.270904 8.448455 10.383540 9.653848 10.558171 43 H 2.929468 4.299336 4.257899 5.300037 5.282890 44 H 9.812770 8.162305 10.524487 8.998444 10.153286 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797727 0.000000 33 H 8.279856 3.311403 0.000000 34 H 9.881678 2.593493 1.778245 0.000000 35 H 8.298125 3.058453 4.283803 4.731119 0.000000 36 H 10.024207 2.492584 4.743927 4.530571 1.775881 37 H 9.105279 2.474358 4.898120 4.856638 1.774419 38 H 8.656452 4.034875 2.572679 3.479113 3.481536 39 H 10.486977 4.307000 4.508513 4.617249 3.520162 40 H 13.918176 4.511758 6.141407 4.678059 6.461819 41 H 12.964763 5.797304 6.571439 6.157506 5.546184 42 H 11.838406 4.756454 3.632050 2.540604 6.742319 43 H 6.622805 5.156435 4.671923 5.293443 5.938707 44 H 11.138694 6.907505 4.774803 5.187902 7.120413 45 H 4.583630 6.828210 6.012167 7.076327 6.644635 46 H 4.597356 5.589827 4.283283 5.827580 3.960690 47 H 2.675805 8.947583 7.746713 9.088731 8.163800 48 H 2.675811 8.059968 6.517626 8.175701 6.188128 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980077 4.815712 0.000000 39 H 3.152548 4.691471 2.393582 0.000000 40 H 4.970537 6.179383 6.022940 4.948347 0.000000 41 H 4.520235 6.286866 4.733700 2.493946 4.298062 42 H 6.245974 7.042938 4.522063 5.254054 4.318868 43 H 6.830353 5.623632 6.644731 8.319408 9.355929 44 H 7.183436 8.308055 3.708367 4.557552 6.825346 45 H 7.949715 6.655155 7.500116 9.294514 11.201766 46 H 5.631560 5.100209 4.219260 5.944315 9.440570 47 H 9.706793 8.492885 8.836111 10.724638 13.291470 48 H 7.932131 7.348980 6.309571 8.009306 11.863973 41 42 43 44 45 41 H 0.000000 42 H 6.041895 0.000000 43 H 10.463816 7.606610 0.000000 44 H 5.539631 4.166563 9.360723 0.000000 45 H 11.637224 9.364688 2.295269 10.334952 0.000000 46 H 8.426112 7.827922 4.765970 7.323288 4.294920 47 H 13.175593 11.237083 4.714671 11.497292 2.454834 48 H 10.460071 10.014797 6.315968 8.904672 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833769 0.0627178 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9280604583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8859436211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3416 3122. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3610 233. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000730 -0.000003624 -0.000002255 2 9 0.000000362 -0.000002222 -0.000000371 3 9 -0.000000284 0.000002082 0.000000518 4 8 -0.000000271 0.000001758 0.000000817 5 7 0.000000533 -0.000000863 0.000003088 6 7 0.000000164 -0.000000592 -0.000001854 7 7 -0.000000281 0.000000246 0.000004803 8 7 -0.000000211 -0.000000373 0.000005746 9 7 -0.000000426 0.000002112 -0.000000385 10 6 -0.000000239 0.000000261 0.000000138 11 6 -0.000000126 -0.000000245 -0.000001817 12 6 0.000000133 -0.000001197 0.000001600 13 6 -0.000000153 0.000000617 0.000000320 14 6 -0.000000198 0.000001163 -0.000002996 15 6 0.000000017 -0.000001060 -0.000001807 16 6 0.000000029 -0.000000569 -0.000000375 17 6 -0.000000153 0.000002249 0.000000889 18 6 0.000000255 -0.000001524 -0.000001750 19 6 0.000000329 -0.000000116 0.000000294 20 6 -0.000000522 0.000002876 0.000000620 21 6 0.000000760 -0.000002016 0.000003988 22 6 0.000000412 -0.000003229 -0.000002210 23 6 -0.000000498 0.000001538 0.000000229 24 6 0.000000082 -0.000000811 -0.000001625 25 6 0.000000262 0.000000620 0.000005222 26 6 0.000000148 -0.000001952 -0.000002040 27 6 -0.000000158 0.000000856 -0.000000626 28 6 0.000000239 -0.000001163 -0.000001646 29 6 -0.000000547 0.000001738 -0.000000769 30 6 -0.000000300 0.000000585 -0.000000766 31 6 0.000000180 0.000001280 -0.000001196 32 1 0.000000194 -0.000001377 -0.000002147 33 1 0.000000271 -0.000001599 0.000001558 34 1 0.000000589 -0.000002496 0.000001051 35 1 -0.000000410 0.000002157 -0.000002775 36 1 -0.000000302 0.000001725 -0.000003039 37 1 -0.000000194 0.000000683 -0.000004426 38 1 -0.000000311 0.000001686 0.000001800 39 1 -0.000000622 0.000003384 0.000000756 40 1 0.000000128 -0.000001109 -0.000000221 41 1 -0.000000704 0.000004204 0.000000913 42 1 0.000000623 -0.000002859 0.000003731 43 1 0.000000666 -0.000004322 -0.000002299 44 1 -0.000000188 0.000001721 0.000006541 45 1 0.000000487 -0.000003073 -0.000002640 46 1 -0.000000306 0.000001683 -0.000000459 47 1 0.000000291 -0.000001812 -0.000002156 48 1 -0.000000480 0.000002984 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006541 RMS 0.000001817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000132 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.23D-11 DEPred=-2.68D-11 R= 4.59D-01 Trust test= 4.59D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.04807273D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410535D-03 Quartic linear search produced a step of -0.34229. 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 3.29766 0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 -0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 0.00000 -0.00000 1.83770 R7 2.55768 -0.00000 -0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 -0.00000 -0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 0.00000 0.00000 -0.00000 0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 -0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 -0.00000 -0.00000 -0.00000 -0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 0.00000 2.92718 R18 2.90269 -0.00000 -0.00000 -0.00000 -0.00000 2.90269 R19 2.89533 0.00000 -0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 0.00000 0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 -0.00000 -0.00000 -0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 -0.00000 -0.00000 -0.00000 -0.00000 2.63588 R26 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R27 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 0.00000 0.00000 0.00000 0.00000 2.62807 R31 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 -0.00000 -0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 -0.00000 -0.00000 -0.00000 -0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 -0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 -0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 R47 2.64544 0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 0.00000 -0.00000 0.00000 0.00000 2.04839 R49 2.64437 0.00000 0.00000 0.00000 0.00000 2.64437 R50 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R51 2.71211 0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 -0.00000 0.00000 0.00000 0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 0.00000 0.00000 2.26771 A6 1.95224 -0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 0.00000 0.00000 0.00000 1.79219 A8 1.79123 -0.00000 -0.00000 -0.00000 -0.00000 1.79123 A9 1.87559 -0.00000 -0.00000 -0.00000 -0.00000 1.87559 A10 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A11 1.92928 0.00000 -0.00000 -0.00000 -0.00000 1.92927 A12 1.92497 0.00000 -0.00000 0.00000 0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 0.00000 0.00000 0.00000 1.92109 A15 1.94510 -0.00000 0.00000 -0.00000 -0.00000 1.94510 A16 1.96071 -0.00000 -0.00000 0.00000 -0.00000 1.96071 A17 1.85604 0.00000 0.00000 0.00000 0.00000 1.85604 A18 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A19 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89804 A20 1.87428 -0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 -0.00000 -0.00000 1.93204 A22 1.89679 0.00000 0.00000 -0.00000 0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 -0.00000 -0.00000 -0.00000 -0.00000 1.90045 A25 1.94867 0.00000 0.00000 0.00000 0.00000 1.94868 A26 1.90708 -0.00000 -0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10707 -0.00000 -0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 0.00000 0.00000 1.92578 A31 1.92862 0.00000 0.00000 0.00000 0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 -0.00000 -0.00000 1.91846 A33 1.90017 -0.00000 -0.00000 -0.00000 -0.00000 1.90017 A34 1.89799 -0.00000 -0.00000 -0.00000 -0.00000 1.89798 A35 1.89216 -0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 -0.00000 0.00000 1.98579 A37 2.11333 -0.00000 0.00000 0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 -0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 A41 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A42 2.13257 0.00000 0.00000 0.00000 0.00000 2.13257 A43 2.06017 0.00000 0.00000 0.00000 0.00000 2.06018 A44 2.09042 -0.00000 -0.00000 -0.00000 -0.00000 2.09042 A45 2.00377 0.00000 0.00000 -0.00000 0.00000 2.00377 A46 2.07387 0.00000 0.00000 -0.00000 -0.00000 2.07387 A47 2.20546 -0.00000 -0.00000 0.00000 0.00000 2.20546 A48 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 -0.00000 -0.00000 -0.00000 -0.00000 2.06629 A52 2.12002 0.00000 -0.00000 -0.00000 -0.00000 2.12002 A53 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A54 1.92755 0.00000 0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 -0.00000 0.00000 -0.00000 -0.00000 2.21417 A57 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A58 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A59 2.25127 -0.00000 -0.00000 0.00000 0.00000 2.25127 A60 2.06825 0.00000 -0.00000 -0.00000 -0.00000 2.06825 A61 2.08398 0.00000 0.00000 0.00000 0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 -0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 -0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A68 2.15688 0.00000 0.00000 -0.00000 -0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 0.00000 0.00000 2.10181 A71 2.07407 -0.00000 0.00000 -0.00000 -0.00000 2.07407 A72 2.10750 0.00000 0.00000 0.00000 0.00000 2.10750 A73 2.07772 -0.00000 -0.00000 0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 -0.00000 -0.00000 -0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 0.00000 0.00000 2.09902 A77 2.09562 -0.00000 -0.00000 -0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 -0.00000 -0.00000 -0.00000 2.08827 A79 2.09988 0.00000 0.00000 0.00000 0.00000 2.09988 A80 2.09504 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A81 2.09731 -0.00000 0.00000 -0.00000 -0.00000 2.09731 A82 2.09246 0.00000 -0.00000 0.00000 0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 -0.00000 -0.00000 2.09342 A84 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A85 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D1 0.00688 0.00000 0.00000 -0.00000 0.00000 0.00688 D2 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D3 -0.00529 0.00000 -0.00000 0.00000 0.00000 -0.00529 D4 3.12250 -0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84315 -0.00000 -0.00000 -0.00000 -0.00000 -2.84315 D6 -0.75740 -0.00000 -0.00000 -0.00000 -0.00000 -0.75740 D7 1.35580 -0.00000 -0.00000 -0.00000 -0.00000 1.35579 D8 3.03744 -0.00000 -0.00000 0.00000 -0.00000 3.03744 D9 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3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D101 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 0.00000 0.00932 D104 -3.11918 -0.00000 -0.00000 -0.00000 -0.00000 -3.11918 D105 3.13282 -0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 -0.00000 -0.00000 0.00000 -0.00000 -0.00621 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00719 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13697 D109 -0.00523 0.00000 -0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 -0.00000 0.00000 0.00000 -0.01141 D113 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 -0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.247968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763177 -1.701329 2.596186 2 9 0 -3.549685 -0.999798 1.766536 3 9 0 -6.991867 -0.956873 -1.398962 4 8 0 -0.814839 0.236483 -1.265656 5 7 0 -2.119187 2.019127 0.700676 6 7 0 1.555772 -1.052686 0.249862 7 7 0 -1.848943 2.725758 -0.421600 8 7 0 -3.658759 3.572153 0.623518 9 7 0 8.633155 0.990318 -1.670466 10 6 0 -1.514150 -0.222368 -0.134593 11 6 0 -0.878715 -1.580855 0.288809 12 6 0 -1.367179 0.817518 1.004015 13 6 0 -2.998765 -0.433024 -0.467692 14 6 0 -0.818942 -2.561849 -0.886577 15 6 0 0.489498 -1.408401 0.897809 16 6 0 -3.943044 -0.806080 0.487347 17 6 0 -3.470920 -0.247505 -1.767019 18 6 0 2.659023 -0.984273 1.074835 19 6 0 -5.286140 -0.988396 0.208173 20 6 0 -4.810079 -0.419812 -2.100271 21 6 0 -3.203774 2.529764 1.300530 22 6 0 2.417581 -1.300391 2.383230 23 6 0 -5.695403 -0.787354 -1.100640 24 6 0 3.954074 -0.573987 0.498437 25 6 0 -2.799276 3.644586 -0.421972 26 6 0 5.152260 -0.726575 1.207349 27 6 0 3.990508 -0.017024 -0.785793 28 6 0 6.357691 -0.323877 0.655589 29 6 0 5.190541 0.387178 -1.349122 30 6 0 6.379752 0.236123 -0.627240 31 6 0 7.625952 0.652941 -1.204308 32 1 0 -1.530207 -1.997647 1.061661 33 1 0 -0.313027 1.081607 1.107505 34 1 0 -1.735194 0.429378 1.952606 35 1 0 -0.160313 -2.178854 -1.666836 36 1 0 -1.815093 -2.714637 -1.308517 37 1 0 -0.436386 -3.527067 -0.546717 38 1 0 -1.012717 1.183290 -1.366110 39 1 0 -2.758114 0.033305 -2.532455 40 1 0 -5.983041 -1.274849 0.985316 41 1 0 -5.163985 -0.273363 -3.113404 42 1 0 -3.613114 2.120651 2.212764 43 1 0 3.102495 -1.307221 3.218094 44 1 0 -2.866912 4.390553 -1.200590 45 1 0 5.152771 -1.174203 2.194896 46 1 0 3.064223 0.097116 -1.336117 47 1 0 7.280697 -0.446811 1.210496 48 1 0 5.210201 0.820076 -2.342808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755349 4.676626 0.000000 4 O 4.599900 4.266376 6.292658 0.000000 5 N 5.073734 3.506607 6.083426 2.957297 0.000000 6 N 2.560114 5.326236 8.705741 3.094923 4.810883 7 N 5.960646 4.643300 6.400521 2.824588 1.353463 8 N 7.159228 4.713929 5.975962 4.773213 2.188179 9 N 9.348039 12.813865 15.748225 9.486660 11.058644 10 C 3.851065 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107312 6.372483 2.392312 3.829918 12 C 3.663061 2.940648 6.368664 2.407092 1.449619 13 C 5.014794 2.369920 4.133587 2.419612 2.855133 14 C 3.920872 4.115334 6.398710 2.823894 5.019497 15 C 1.745048 4.151704 7.838996 3.014552 4.311850 16 C 5.234233 1.352251 3.588345 3.734384 3.369534 17 C 6.251299 3.613608 3.610504 2.745974 3.613076 18 C 2.534346 6.247139 9.962936 4.363010 5.656120 19 C 6.542562 2.333216 2.343797 4.864672 4.395150 20 C 7.400012 4.108183 2.353820 4.133914 4.586352 21 C 5.942859 3.576958 5.813222 4.189447 1.340487 22 C 1.715562 6.006575 10.146955 5.111252 5.867917 23 C 7.497675 3.587468 1.341101 4.989527 4.889825 24 C 3.981617 7.622060 11.115770 5.148924 6.606787 25 C 7.097828 5.188736 6.301250 4.032984 2.089253 26 C 4.705642 8.724173 12.422790 6.530659 7.789065 27 C 4.968937 8.020894 11.039558 4.835896 6.609377 28 C 6.079628 9.992356 13.521559 7.446500 8.794837 29 C 6.287199 9.382035 12.256428 6.007850 7.765118 30 C 6.759446 10.288411 13.446895 7.222861 8.784898 31 C 8.190484 11.681281 14.707482 8.451281 10.023131 32 H 2.775281 2.360264 6.080099 3.304465 4.075743 33 H 3.334534 3.904168 7.419210 2.568647 2.075251 34 H 3.346037 2.317228 6.386494 3.352831 2.059631 35 H 4.387964 4.966494 6.945151 2.534403 5.202436 36 H 4.787586 3.924975 5.467806 3.116321 5.151490 37 H 3.827546 4.629348 7.092711 3.850248 5.928581 38 H 5.212928 4.584272 6.350717 0.972466 2.488876 39 H 6.458437 4.491683 4.493320 2.328600 3.847708 40 H 6.948975 2.570443 2.608375 5.836207 5.085338 41 H 8.352830 5.191097 2.597624 4.752809 5.391986 42 H 5.822926 3.152832 5.825092 4.845600 2.128035 43 H 2.452447 6.815646 11.105679 6.150817 6.683408 44 H 8.043884 6.190791 6.756446 4.633739 3.130106 45 H 4.439305 8.714738 12.667094 7.041152 8.081548 46 H 4.898186 7.387385 10.111369 3.882204 5.891552 47 H 6.780266 10.858736 14.518110 8.493287 9.731320 48 H 7.108246 9.845520 12.366845 6.148328 8.026235 6 7 8 9 10 6 N 0.000000 7 N 5.130262 0.000000 8 N 6.979978 2.254792 0.000000 9 N 7.612547 10.697935 12.767905 0.000000 10 C 3.203382 2.980924 4.424078 10.334279 0.000000 11 C 2.491427 4.471346 5.864654 10.046162 1.558375 12 C 3.551064 2.430197 3.603350 10.353231 1.548997 13 C 4.652168 3.361862 4.203305 11.780243 1.536037 14 C 3.034523 5.407023 6.926106 10.127908 2.553814 15 C 1.297424 4.929546 6.487619 8.869557 2.546986 16 C 5.509464 4.205392 4.389566 12.885806 2.574306 17 C 5.475742 3.644345 4.509960 12.167586 2.548410 18 C 1.379284 6.027056 7.802504 6.864834 4.411189 19 C 6.842341 5.099596 4.859989 14.184194 3.864220 20 C 6.815255 4.634746 4.967932 13.523821 3.842657 21 C 6.049060 2.199934 1.323606 12.300796 3.533927 22 C 2.314160 6.502321 7.984998 7.766155 4.791668 23 C 7.380636 5.253409 5.111354 14.449650 4.328432 24 C 2.458210 6.738679 8.669565 5.389341 5.515962 25 C 6.440666 1.321884 1.355362 11.802727 4.085030 26 C 3.736022 7.974267 9.821099 4.831787 6.818802 27 C 2.841323 6.461786 8.566191 4.832345 5.546845 28 C 4.873828 8.820967 10.747527 3.509327 7.912052 29 C 4.223921 7.475533 9.609656 3.509791 6.841017 30 C 5.069628 8.599535 10.652005 2.595179 7.922538 31 C 6.470770 9.730511 11.798621 1.159993 9.244021 32 H 3.327947 4.961070 5.978744 10.940127 2.140770 33 H 2.963642 2.720374 4.198927 9.368011 2.164683 34 H 3.990778 3.305019 3.917092 10.997453 2.197733 35 H 2.808368 5.334539 7.110480 9.347126 2.829926 36 H 4.068581 5.512320 6.830490 11.091600 2.771294 37 H 3.275025 6.411614 7.883659 10.194418 3.500351 38 H 3.769362 1.992632 4.082502 9.652602 1.934927 39 H 5.246930 3.540001 4.826467 11.463852 2.713403 40 H 7.577859 5.922418 5.387635 15.027220 4.725769 41 H 7.554736 5.218241 5.569407 13.929826 4.711392 42 H 6.374985 3.227743 2.152822 12.896830 3.924980 43 H 3.356716 7.350444 8.732392 7.730776 5.807825 44 H 7.161899 2.101101 2.150388 12.001414 4.923957 45 H 4.091006 8.430881 10.131149 5.633760 7.126033 46 H 2.472407 5.646707 7.817579 5.650009 4.744179 47 H 5.836494 9.802003 11.669118 3.492052 8.899942 48 H 4.856339 7.560039 9.748409 3.492512 7.154006 11 12 13 14 15 11 C 0.000000 12 C 2.549963 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075548 0.000000 15 C 1.507525 2.900559 3.870909 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838021 4.492071 17 C 3.567040 3.638493 1.394848 3.628272 4.912627 18 C 3.672784 4.411549 5.890147 4.293265 2.217670 19 C 4.447797 4.387818 2.448942 4.861079 5.831809 20 C 4.744611 4.798034 2.438513 4.689408 6.168574 21 C 4.829769 2.528396 3.456407 6.032859 5.414018 22 C 3.915461 4.551064 6.181981 4.770534 2.436318 23 C 5.075498 5.073333 2.792495 5.193701 6.529357 24 C 4.941010 5.523371 7.021057 5.352713 3.585949 25 C 5.612396 3.475148 4.082742 6.531265 6.171753 26 C 6.160047 6.702884 8.326532 6.588475 4.722505 27 C 5.225865 5.710051 7.008864 5.442159 4.126441 28 C 7.353917 7.816508 9.424274 7.674037 5.972482 29 C 6.587249 6.980411 8.277342 6.710037 5.511135 30 C 7.538296 7.938133 9.403712 7.727684 6.302803 31 C 8.919003 9.261759 10.705444 9.041685 7.719909 32 H 1.093370 2.820470 2.635077 2.149384 2.110276 33 H 2.842353 1.091645 3.462447 4.184147 2.624530 34 H 2.746418 1.088995 2.863248 4.224680 3.072341 35 H 2.167545 4.191446 3.541564 1.090542 2.755587 36 H 2.171109 4.245533 2.704409 1.092563 3.447502 37 H 2.163678 4.706014 4.018101 1.092474 2.726291 38 H 3.224470 2.424237 2.713671 3.780684 3.754843 39 H 3.754621 3.880247 2.130405 3.633749 4.938848 40 H 5.160707 5.067991 3.424296 5.641655 6.474508 41 H 5.625667 5.706041 3.422494 5.392155 7.024245 42 H 4.987954 2.864167 3.752802 6.272091 5.569088 43 H 4.950316 5.421683 7.181547 5.813784 3.495956 44 H 6.467530 4.458258 4.880719 7.254563 7.021156 45 H 6.338562 6.920614 8.607337 6.861661 4.845967 46 H 4.582874 5.062857 6.147767 4.727701 3.726421 47 H 8.289244 8.742249 10.415558 8.629904 6.866062 48 H 7.054416 7.379916 8.513134 7.064601 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796702 0.000000 19 C 1.383865 2.783044 7.992292 0.000000 20 C 2.756214 1.390717 8.135563 2.424631 0.000000 21 C 3.512214 4.146619 6.838990 4.231660 4.779714 22 C 6.655545 7.280631 1.367524 8.010963 8.550805 23 C 2.364912 2.384077 8.635270 1.385968 1.384972 24 C 7.900536 7.769776 1.475712 9.254055 9.142616 25 C 4.684388 4.172364 7.311621 5.295857 4.835219 26 C 9.124105 9.134309 2.510020 10.489380 10.501554 27 C 8.073707 7.529198 2.484021 9.380177 8.907323 28 C 10.313388 10.123065 3.780481 11.671356 11.503175 29 C 9.392490 8.694732 3.763646 10.680741 10.061205 30 C 10.434971 9.928179 4.269690 11.759694 11.305414 31 C 11.782704 11.147556 5.704853 13.092410 12.514328 32 H 2.751628 3.851077 4.310075 3.981716 4.821300 33 H 4.138234 4.472327 3.619670 5.461278 5.724295 34 H 2.923687 4.160111 4.698727 4.202659 5.157698 35 H 4.564435 3.834092 4.110042 5.586318 4.990232 36 H 3.375780 3.006448 5.356514 4.162742 3.855261 37 H 4.557380 4.631745 4.321665 5.525832 5.585495 38 H 3.997463 2.872397 4.913066 5.045467 4.186751 39 H 3.350795 1.082977 6.587365 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902034 3.399864 1.083115 42 H 3.413455 4.633255 7.090496 4.059997 5.146741 43 H 7.572830 8.317700 2.212357 8.917986 9.575036 44 H 5.568858 4.711395 8.037554 6.063858 5.265447 45 H 9.262024 9.535386 2.740326 10.627909 10.875474 46 H 7.296751 6.558394 2.673253 8.561059 7.928163 47 H 11.252750 11.158072 4.654797 12.618373 12.535899 48 H 9.717822 8.765450 4.630817 10.952226 10.099612 21 22 23 24 25 21 C 0.000000 22 C 6.887812 0.000000 23 C 4.793444 8.844267 0.000000 24 C 7.842921 2.537896 9.783403 0.000000 25 C 2.091282 7.716059 5.337624 8.015688 0.000000 26 C 8.968597 3.031572 11.090640 1.400532 9.218930 27 C 7.911799 3.763488 9.721594 1.400280 7.722753 28 C 9.999041 4.411665 12.189184 2.421699 10.037922 29 C 9.059573 4.946479 10.951942 2.422017 8.677989 30 C 10.040969 5.207937 12.127695 2.794163 9.793586 31 C 11.272961 6.619144 13.399391 4.229348 10.874161 32 H 4.832736 4.221106 4.846567 5.693976 5.970469 33 H 3.238956 3.841564 6.110555 4.617370 3.884533 34 H 2.644532 4.519190 5.146455 5.957274 4.136236 35 H 6.343422 4.880602 5.735335 4.918556 6.513545 36 H 6.019910 5.791772 4.337561 6.413326 6.495714 37 H 6.910569 4.657016 5.955680 5.393437 7.551915 38 H 3.704685 5.656250 5.087382 5.588700 3.184520 39 H 4.595944 7.261579 3.369160 7.389762 4.182964 40 H 4.722157 8.516177 2.161388 9.973691 6.026413 41 H 5.584154 9.420612 2.144251 9.811971 5.309047 42 H 1.080325 6.935551 4.875558 8.213545 3.150641 43 H 7.626830 1.079885 9.814516 2.942677 8.520644 44 H 3.135540 8.553156 5.900938 8.605766 1.080410 45 H 9.184285 2.744568 11.344297 2.162199 9.659388 46 H 7.222013 4.025508 8.807314 2.146580 6.913814 47 H 10.899185 5.074820 13.184706 3.404353 11.000470 48 H 9.326946 5.884772 11.093196 3.404988 8.707422 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149328 8.073743 7.527796 8.391041 33 H 5.757504 4.828248 6.832137 6.066837 6.965449 34 H 7.023436 6.362528 8.230700 7.672613 8.517353 35 H 6.212366 4.762254 7.163726 5.942820 7.048782 36 H 7.669810 6.423033 8.738870 7.661711 8.736511 37 H 6.492493 5.654639 7.606934 6.901266 7.786387 38 H 6.948181 5.177816 7.789848 6.254158 7.489436 39 H 8.782800 6.971173 9.663804 8.044043 9.336572 40 H 11.151001 10.207381 12.381709 11.535201 12.558743 41 H 11.193714 9.449245 12.122577 10.524506 11.819411 42 H 9.270886 8.448435 10.383518 9.653823 10.558146 43 H 2.929468 4.299336 4.257898 5.300037 5.282889 44 H 9.812762 8.162291 10.524473 8.998424 10.153267 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408188 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279833 3.311409 0.000000 34 H 9.881657 2.593502 1.778245 0.000000 35 H 8.298128 3.058454 4.283795 4.731118 0.000000 36 H 10.024210 2.492584 4.743926 4.530578 1.775881 37 H 9.105284 2.474358 4.898116 4.856642 1.774419 38 H 8.656446 4.034876 2.572679 3.479113 3.481528 39 H 10.486980 4.306993 4.508514 4.617252 3.520158 40 H 13.918172 4.511762 6.141406 4.678060 6.461833 41 H 12.964767 5.797299 6.571439 6.157509 5.546187 42 H 11.838376 4.756461 3.632049 2.540604 6.742319 43 H 6.622804 5.156435 4.671924 5.293437 5.938704 44 H 11.138669 6.907507 4.774804 5.187902 7.120405 45 H 4.583631 6.828211 6.012158 7.076315 6.644634 46 H 4.597356 5.589826 4.283262 5.827564 3.960688 47 H 2.675805 8.947584 7.746697 9.088714 8.163801 48 H 2.675812 8.059967 6.517600 8.175679 6.188130 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980071 4.815706 0.000000 39 H 3.152539 4.691463 2.393583 0.000000 40 H 4.970558 6.179401 6.022937 4.948347 0.000000 41 H 4.520234 6.286865 4.733699 2.493945 4.298062 42 H 6.245984 7.042944 4.522062 5.254060 4.318866 43 H 6.830352 5.623628 6.644738 8.319409 9.355924 44 H 7.183432 8.308051 3.708365 4.557556 6.825336 45 H 7.949715 6.655155 7.500118 9.294516 11.201764 46 H 5.631558 5.100208 4.219255 5.944317 9.440568 47 H 9.706794 8.492887 8.836110 10.724641 13.291467 48 H 7.932132 7.348982 6.309562 8.009308 11.863970 41 42 43 44 45 41 H 0.000000 42 H 6.041902 0.000000 43 H 10.463815 7.606602 0.000000 44 H 5.539631 4.166563 9.360727 0.000000 45 H 11.637226 9.364674 2.295269 10.334948 0.000000 46 H 8.426115 7.827903 4.765969 7.323273 4.294920 47 H 13.175595 11.237060 4.714671 11.497278 2.454834 48 H 10.460075 10.014769 6.315968 8.904646 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596614 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9285202378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8864033941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 557. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1374 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2622 2175. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 A.U. after 4 cycles NFock= 4 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 0.000000613 -0.000003616 -0.000002298 2 9 0.000000441 -0.000002299 -0.000000370 3 9 -0.000000242 0.000002027 0.000000496 4 8 -0.000000191 0.000001749 0.000000682 5 7 0.000000323 -0.000000908 0.000003463 6 7 -0.000000026 -0.000000460 -0.000001667 7 7 0.000000135 0.000000728 0.000004031 8 7 0.000000393 -0.000000937 0.000005740 9 7 -0.000000275 0.000001909 -0.000000590 10 6 -0.000000010 0.000000275 0.000000015 11 6 -0.000000005 -0.000000392 -0.000001735 12 6 0.000000272 -0.000001497 0.000001516 13 6 -0.000000010 0.000000652 0.000000377 14 6 -0.000000234 0.000001092 -0.000003044 15 6 0.000000203 -0.000001243 -0.000001897 16 6 -0.000000074 -0.000000531 -0.000000023 17 6 -0.000000468 0.000002307 0.000000442 18 6 0.000000250 -0.000001630 -0.000001850 19 6 0.000000110 -0.000000183 0.000000052 20 6 -0.000000505 0.000002892 0.000000703 21 6 0.000000016 -0.000001481 0.000004133 22 6 0.000000437 -0.000003061 -0.000002075 23 6 -0.000000370 0.000001539 0.000000322 24 6 0.000000118 -0.000000746 -0.000001515 25 6 -0.000000111 0.000000630 0.000005535 26 6 0.000000295 -0.000001900 -0.000002037 27 6 -0.000000161 0.000001037 -0.000000786 28 6 0.000000192 -0.000000984 -0.000001840 29 6 -0.000000210 0.000001598 -0.000000592 30 6 -0.000000123 0.000000573 -0.000001039 31 6 -0.000000439 0.000001344 -0.000000689 32 1 0.000000165 -0.000001276 -0.000002129 33 1 0.000000334 -0.000001528 0.000001560 34 1 0.000000480 -0.000002525 0.000001106 35 1 -0.000000451 0.000002149 -0.000002702 36 1 -0.000000366 0.000001737 -0.000003050 37 1 -0.000000228 0.000000702 -0.000004420 38 1 -0.000000362 0.000001770 0.000001867 39 1 -0.000000566 0.000003452 0.000000806 40 1 0.000000190 -0.000001165 -0.000000212 41 1 -0.000000699 0.000004220 0.000000946 42 1 0.000000639 -0.000002896 0.000003694 43 1 0.000000717 -0.000004339 -0.000002289 44 1 -0.000000111 0.000001614 0.000006584 45 1 0.000000472 -0.000003048 -0.000002621 46 1 -0.000000315 0.000001615 -0.000000472 47 1 0.000000260 -0.000001821 -0.000002142 48 1 -0.000000504 0.000002857 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006584 RMS 0.000001810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000055 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 9.09D-12 DEPred=-2.25D-11 R=-4.05D-01 Trust test=-4.05D-01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.32529006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 0.00000 0.00000 3.29766 R2 3.24194 -0.00000 0.00000 0.00000 0.00000 3.24194 R3 2.55538 0.00000 0.00000 0.00000 0.00000 2.55538 R4 2.53431 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R5 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 0.00000 0.00000 2.55768 R8 2.73938 0.00000 0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 0.00000 0.00000 2.53315 R10 2.45178 -0.00000 0.00000 -0.00000 -0.00000 2.45178 R11 2.60647 0.00000 0.00000 0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 0.00000 -0.00000 -0.00000 2.50125 R14 2.56126 0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 0.00000 0.00000 2.94490 R17 2.92718 -0.00000 0.00000 -0.00000 -0.00000 2.92718 R18 2.90269 0.00000 0.00000 0.00000 0.00000 2.90269 R19 2.89533 0.00000 0.00000 0.00000 0.00000 2.89533 R20 2.84881 -0.00000 0.00000 -0.00000 -0.00000 2.84881 R21 2.06617 0.00000 0.00000 -0.00000 -0.00000 2.06617 R22 2.06291 0.00000 0.00000 0.00000 0.00000 2.06291 R23 2.05790 0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 0.00000 0.00000 0.00000 0.00000 2.63407 R25 2.63588 0.00000 0.00000 0.00000 0.00000 2.63588 R26 2.06082 -0.00000 0.00000 -0.00000 -0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 -0.00000 2.06465 R28 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R29 2.61513 -0.00000 0.00000 -0.00000 -0.00000 2.61513 R30 2.62807 -0.00000 0.00000 -0.00000 -0.00000 2.62807 R31 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R32 2.58425 0.00000 0.00000 0.00000 0.00000 2.58425 R33 2.78869 0.00000 0.00000 0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 0.00000 0.00000 2.61910 R35 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 0.00000 -0.00000 -0.00000 2.04152 R39 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 0.00000 0.00000 0.00000 0.00000 2.64615 R42 2.04168 -0.00000 0.00000 -0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 0.00000 -0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 0.00000 -0.00000 -0.00000 2.61903 R46 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 -0.00000 0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 -0.00000 0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 0.00000 -0.00000 -0.00000 1.56199 A2 1.87494 -0.00000 0.00000 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D120 -0.00494 0.00000 0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.464135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763180 -1.701326 2.596192 2 9 0 -3.549687 -0.999804 1.766532 3 9 0 -6.991862 -0.956867 -1.398973 4 8 0 -0.814832 0.236481 -1.265650 5 7 0 -2.119184 2.019126 0.700679 6 7 0 1.555771 -1.052691 0.249864 7 7 0 -1.848929 2.725763 -0.421591 8 7 0 -3.658762 3.572145 0.623507 9 7 0 8.633148 0.990322 -1.670476 10 6 0 -1.514148 -0.222369 -0.134589 11 6 0 -0.878717 -1.580857 0.288817 12 6 0 -1.367179 0.817516 1.004020 13 6 0 -2.998762 -0.433023 -0.467692 14 6 0 -0.818948 -2.561858 -0.886564 15 6 0 0.489498 -1.408404 0.897815 16 6 0 -3.943044 -0.806082 0.487343 17 6 0 -3.470913 -0.247500 -1.767020 18 6 0 2.659022 -0.984272 1.074837 19 6 0 -5.286138 -0.988397 0.208166 20 6 0 -4.810072 -0.419805 -2.100275 21 6 0 -3.203781 2.529756 1.300521 22 6 0 2.417582 -1.300385 2.383233 23 6 0 -5.695398 -0.787350 -1.100648 24 6 0 3.954072 -0.573986 0.498436 25 6 0 -2.799266 3.644585 -0.421973 26 6 0 5.152261 -0.726581 1.207342 27 6 0 3.990501 -0.017014 -0.785791 28 6 0 6.357690 -0.323881 0.655580 29 6 0 5.190534 0.387188 -1.349122 30 6 0 6.379747 0.236127 -0.627246 31 6 0 7.625946 0.652946 -1.204316 32 1 0 -1.530209 -1.997642 1.061672 33 1 0 -0.313027 1.081603 1.107513 34 1 0 -1.735197 0.429376 1.952609 35 1 0 -0.160319 -2.178869 -1.666826 36 1 0 -1.815101 -2.714644 -1.308502 37 1 0 -0.436396 -3.527075 -0.546699 38 1 0 -1.012708 1.183288 -1.366104 39 1 0 -2.758106 0.033312 -2.532454 40 1 0 -5.983042 -1.274851 0.985306 41 1 0 -5.163976 -0.273353 -3.113409 42 1 0 -3.613131 2.120637 2.212747 43 1 0 3.102497 -1.307209 3.218097 44 1 0 -2.866895 4.390555 -1.200588 45 1 0 5.152774 -1.174216 2.194886 46 1 0 3.064215 0.097131 -1.336110 47 1 0 7.280698 -0.446821 1.210482 48 1 0 5.210191 0.820092 -2.342806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447617 0.000000 3 F 8.755355 4.676626 0.000000 4 O 4.599896 4.266376 6.292659 0.000000 5 N 5.073732 3.506611 6.083426 2.957297 0.000000 6 N 2.560114 5.326235 8.705738 3.094915 4.810881 7 N 5.960641 4.643308 6.400531 2.824591 1.353463 8 N 7.159229 4.713928 5.975946 4.773207 2.188179 9 N 9.348039 12.813864 15.748212 9.486647 11.058637 10 C 3.851065 2.891728 5.669524 1.406728 2.467396 11 C 2.834488 3.107306 6.372483 2.392313 3.829917 12 C 3.663059 2.940649 6.368663 2.407092 1.449619 13 C 5.014797 2.369919 4.133587 2.419612 2.855133 14 C 3.920872 4.115321 6.398704 2.823902 5.019498 15 C 1.745048 4.151704 7.838997 3.014548 4.311849 16 C 5.234238 1.352251 3.588345 3.734385 3.369536 17 C 6.251302 3.613608 3.610504 2.745975 3.613074 18 C 2.534346 6.247140 9.962934 4.363001 5.656116 19 C 6.542567 2.333216 2.343797 4.864673 4.395152 20 C 7.400016 4.108183 2.353820 4.133915 4.586350 21 C 5.942861 3.576955 5.813206 4.189442 1.340487 22 C 1.715562 6.006578 10.146957 5.111243 5.867912 23 C 7.497680 3.587469 1.341101 4.989528 4.889826 24 C 3.981617 7.622060 11.115765 5.148912 6.606781 25 C 7.097824 5.188741 6.301250 4.032982 2.089253 26 C 4.705642 8.724176 12.422786 6.530648 7.789064 27 C 4.968936 8.020890 11.039548 4.835881 6.609365 28 C 6.079628 9.992358 13.521553 7.446488 8.794833 29 C 6.287199 9.382032 12.256416 6.007836 7.765106 30 C 6.759446 10.288410 13.446885 7.222847 8.784890 31 C 8.190483 11.681280 14.707470 8.451268 10.023123 32 H 2.775281 2.360255 6.080102 3.304466 4.075737 33 H 3.334529 3.904169 7.419210 2.568646 2.075251 34 H 3.346039 2.317230 6.386494 3.352830 2.059631 35 H 4.387963 4.966484 6.945143 2.534412 5.202441 36 H 4.787586 3.924959 5.467798 3.116330 5.151490 37 H 3.827546 4.629333 7.092706 3.850254 5.928581 38 H 5.212923 4.584274 6.350719 0.972466 2.488876 39 H 6.458439 4.491683 4.493320 2.328602 3.847704 40 H 6.948981 2.570443 2.608375 5.836208 5.085341 41 H 8.352834 5.191097 2.597624 4.752810 5.391984 42 H 5.822931 3.152821 5.825064 4.845593 2.128035 43 H 2.452448 6.815651 11.105681 6.150807 6.683401 44 H 8.043880 6.190798 6.756451 4.633738 3.130106 45 H 4.439305 8.714743 12.667093 7.041143 8.081550 46 H 4.898185 7.387379 10.111357 3.882188 5.891536 47 H 6.780267 10.858740 14.518105 8.493275 9.731319 48 H 7.108246 9.845514 12.366830 6.148314 8.026220 6 7 8 9 10 6 N 0.000000 7 N 5.130257 0.000000 8 N 6.979976 2.254793 0.000000 9 N 7.612547 10.697915 12.767898 0.000000 10 C 3.203379 2.980928 4.424073 10.334272 0.000000 11 C 2.491426 4.471349 5.864648 10.046161 1.558375 12 C 3.551064 2.430197 3.603350 10.353228 1.548997 13 C 4.652165 3.361870 4.203295 11.780234 1.536037 14 C 3.034525 5.407031 6.926099 10.127913 2.553816 15 C 1.297424 4.929544 6.487617 8.869556 2.546985 16 C 5.509462 4.205401 4.389559 12.885800 2.574306 17 C 5.475738 3.644352 4.509944 12.167572 2.548410 18 C 1.379284 6.027045 7.802502 6.864833 4.411185 19 C 6.842338 5.099606 4.859980 14.184187 3.864219 20 C 6.815251 4.634754 4.967914 13.523806 3.842658 21 C 6.049061 2.199935 1.323605 12.300795 3.533921 22 C 2.314160 6.502309 7.984995 7.766154 4.791665 23 C 7.380633 5.253419 5.111339 14.449638 4.328432 24 C 2.458210 6.738665 8.669561 5.389340 5.515957 25 C 6.440661 1.321884 1.355362 11.802710 4.085028 26 C 3.736021 7.974255 9.821101 4.831787 6.818798 27 C 2.841324 6.461765 8.566178 4.832345 5.546837 28 C 4.873828 8.820952 10.747528 3.509327 7.912048 29 C 4.223921 7.475512 9.609644 3.509790 6.841009 30 C 5.069627 8.599517 10.651998 2.595179 7.922532 31 C 6.470770 9.730492 11.798614 1.159993 9.244014 32 H 3.327947 4.961069 5.978734 10.940127 2.140769 33 H 2.963642 2.720370 4.198929 9.368009 2.164683 34 H 3.990781 3.305019 3.917093 10.997453 2.197733 35 H 2.808370 5.334550 7.110477 9.347130 2.829928 36 H 4.068583 5.512330 6.830480 11.091604 2.771295 37 H 3.275030 6.411621 7.883651 10.194429 3.500352 38 H 3.769355 1.992635 4.082498 9.652586 1.934927 39 H 5.246925 3.540005 4.826449 11.463836 2.713404 40 H 7.577857 5.922428 5.387629 15.027215 4.725769 41 H 7.554732 5.218249 5.569386 13.929808 4.711392 42 H 6.374987 3.227743 2.152822 12.896836 3.924971 43 H 3.356717 7.350429 8.732389 7.730775 5.807821 44 H 7.161893 2.101101 2.150388 12.001390 4.923957 45 H 4.091004 8.430873 10.131157 5.633760 7.126031 46 H 2.472410 5.646683 7.817560 5.650009 4.744169 47 H 5.836494 9.801991 11.669122 3.492051 8.899939 48 H 4.856340 7.560014 9.748391 3.492512 7.153997 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526741 2.528210 0.000000 14 C 1.532140 3.910886 3.075545 0.000000 15 C 1.507525 2.900560 3.870909 2.495294 0.000000 16 C 3.166984 3.088382 1.393891 3.838013 4.492072 17 C 3.567042 3.638492 1.394848 3.628274 4.912627 18 C 3.672783 4.411547 5.890144 4.293268 2.217670 19 C 4.447795 4.387818 2.448942 4.861070 5.831809 20 C 4.744613 4.798033 2.438513 4.689408 6.168575 21 C 4.829763 2.528396 3.456395 6.032851 5.414018 22 C 3.915461 4.551060 6.181980 4.770536 2.436318 23 C 5.075498 5.073333 2.792495 5.193696 6.529357 24 C 4.941010 5.523368 7.021052 5.352717 3.585949 25 C 5.612395 3.475148 4.082742 6.531266 6.171751 26 C 6.160046 6.702885 8.326529 6.588476 4.722504 27 C 5.225866 5.710044 7.008855 5.442168 4.126441 28 C 7.353916 7.816507 9.424268 7.674039 5.972482 29 C 6.587249 6.980405 8.277332 6.710045 5.511135 30 C 7.538296 7.938130 9.403704 7.727689 6.302803 31 C 8.919002 9.261756 10.705435 9.041690 7.719909 32 H 1.093370 2.820464 2.635078 2.149385 2.110276 33 H 2.842351 1.091645 3.462446 4.184149 2.624529 34 H 2.746416 1.088995 2.863248 4.224677 3.072344 35 H 2.167545 4.191449 3.541561 1.090542 2.755587 36 H 2.171109 4.245532 2.704405 1.092563 3.447502 37 H 2.163678 4.706013 4.018099 1.092474 2.726292 38 H 3.224471 2.424237 2.713672 3.780690 3.754839 39 H 3.754626 3.880245 2.130405 3.633757 4.938848 40 H 5.160704 5.067992 3.424296 5.641644 6.474509 41 H 5.625669 5.706040 3.422494 5.392157 7.024246 42 H 4.987944 2.864166 3.752783 6.272076 5.569088 43 H 4.950316 5.421678 7.181546 5.813787 3.495957 44 H 6.467530 4.458257 4.880721 7.254567 7.021153 45 H 6.338560 6.920617 8.607336 6.861658 4.845966 46 H 4.582875 5.062846 6.147756 4.727713 3.726422 47 H 8.289243 8.742250 10.415553 8.629904 6.866061 48 H 7.054416 7.379908 8.513122 7.064612 6.144327 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630549 6.796697 0.000000 19 C 1.383865 2.783044 7.992291 0.000000 20 C 2.756214 1.390717 8.135559 2.424631 0.000000 21 C 3.512204 4.146603 6.838991 4.231648 4.779696 22 C 6.655547 7.280629 1.367524 8.010966 8.550804 23 C 2.364912 2.384077 8.635268 1.385968 1.384972 24 C 7.900533 7.769768 1.475712 9.254052 9.142608 25 C 4.684391 4.172360 7.311612 5.295860 4.835215 26 C 9.124104 9.134302 2.510020 10.489379 10.501548 27 C 8.073700 7.529186 2.484021 9.380170 8.907311 28 C 10.313386 10.123056 3.780481 11.671354 11.503166 29 C 9.392483 8.694719 3.763646 10.680732 10.061192 30 C 10.434966 9.928167 4.269690 11.759688 11.305402 31 C 11.782698 11.147543 5.704853 13.092403 12.514314 32 H 2.751626 3.851082 4.310075 3.981716 4.821305 33 H 4.138235 4.472326 3.619666 5.461278 5.724294 34 H 2.923687 4.160110 4.698729 4.202659 5.157697 35 H 4.564427 3.834092 4.110044 5.586308 4.990229 36 H 3.375768 3.006452 5.356516 4.162729 3.855261 37 H 4.557371 4.631749 4.321671 5.525823 5.585496 38 H 3.997465 2.872397 4.913055 5.045468 4.186752 39 H 3.350796 1.082977 6.587359 3.865984 2.145380 40 H 2.151582 3.865429 8.647411 1.082440 3.409952 41 H 3.839257 2.163306 8.902029 3.399864 1.083115 42 H 3.413436 4.633233 7.090502 4.059974 5.146715 43 H 7.572833 8.317698 2.212357 8.917989 9.575036 44 H 5.568863 4.711395 8.037542 6.063864 5.265448 45 H 9.262026 9.535381 2.740326 10.627911 10.875470 46 H 7.296742 6.558380 2.673252 8.561049 7.928150 47 H 11.252750 11.158064 4.654797 12.618372 12.535891 48 H 9.717813 8.765435 4.630817 10.952215 10.099595 21 22 23 24 25 21 C 0.000000 22 C 6.887814 0.000000 23 C 4.793428 8.844269 0.000000 24 C 7.842921 2.537896 9.783397 0.000000 25 C 2.091282 7.716050 5.337624 8.015676 0.000000 26 C 8.968604 3.031573 11.090636 1.400532 9.218923 27 C 7.911791 3.763487 9.721584 1.400280 7.722734 28 C 9.999046 4.411666 12.189178 2.421699 10.037912 29 C 9.059566 4.946478 10.951931 2.422017 8.677969 30 C 10.040968 5.207936 12.127685 2.794162 9.793570 31 C 11.272959 6.619143 13.399380 4.229348 10.874144 32 H 4.832725 4.221107 4.846570 5.693976 5.970464 33 H 3.238960 3.841556 6.110555 4.617367 3.884532 34 H 2.644533 4.519191 5.146454 5.957276 4.136237 35 H 6.343418 4.880603 5.735328 4.918559 6.513549 36 H 6.019897 5.791774 4.337554 6.413330 6.495715 37 H 6.910561 4.657021 5.955675 5.393446 7.551916 38 H 3.704681 5.656240 5.087383 5.588687 3.184518 39 H 4.595928 7.261576 3.369160 7.389752 4.182956 40 H 4.722148 8.516181 2.161388 9.973689 6.026418 41 H 5.584135 9.420611 2.144251 9.811962 5.309041 42 H 1.080325 6.935558 4.875531 8.213551 3.150642 43 H 7.626831 1.079885 9.814518 2.942677 8.520633 44 H 3.135540 8.553144 5.900942 8.605750 1.080410 45 H 9.184297 2.744571 11.344296 2.162199 9.659386 46 H 7.221999 4.025506 8.807302 2.146580 6.913790 47 H 10.899194 5.074821 13.184701 3.404353 11.000463 48 H 9.326935 5.884771 11.093183 3.404988 8.707397 26 27 28 29 30 26 C 0.000000 27 C 2.413659 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788809 1.385929 2.426253 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149329 8.073743 7.527797 8.391041 33 H 5.757505 4.828241 6.832136 6.066832 6.965446 34 H 7.023442 6.362525 8.230705 7.672611 8.517354 35 H 6.212365 4.762263 7.163727 5.942829 7.048787 36 H 7.669810 6.423041 8.738871 7.661718 8.736515 37 H 6.492496 5.654655 7.606940 6.901281 7.786397 38 H 6.948169 5.177798 7.789835 6.254140 7.489421 39 H 8.782790 6.971160 9.663792 8.044027 9.336558 40 H 11.151003 10.207375 12.381709 11.535195 12.558739 41 H 11.193705 9.449231 12.122566 10.524490 11.819396 42 H 9.270900 8.448432 10.383531 9.653822 10.558151 43 H 2.929470 4.299334 4.257899 5.300035 5.282888 44 H 9.812750 8.162267 10.524458 8.998398 10.153245 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146747 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279830 3.311402 0.000000 34 H 9.881657 2.593493 1.778245 0.000000 35 H 8.298133 3.058454 4.283801 4.731119 0.000000 36 H 10.024214 2.492585 4.743927 4.530573 1.775881 37 H 9.105294 2.474358 4.898117 4.856638 1.774419 38 H 8.656430 4.034876 2.572678 3.479113 3.481537 39 H 10.486964 4.307000 4.508513 4.617251 3.520164 40 H 13.918167 4.511761 6.141407 4.678060 6.461822 41 H 12.964751 5.797305 6.571438 6.157507 5.546186 42 H 11.838382 4.756444 3.632055 2.540605 6.742310 43 H 6.622803 5.156436 4.671915 5.293437 5.938706 44 H 11.138646 6.907504 4.774802 5.187903 7.120412 45 H 4.583631 6.828211 6.012161 7.076323 6.644630 46 H 4.597356 5.589827 4.283251 5.827557 3.960703 47 H 2.675805 8.947584 7.746699 9.088720 8.163800 48 H 2.675812 8.059968 6.517593 8.175675 6.188141 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980079 4.815712 0.000000 39 H 3.152551 4.691473 2.393582 0.000000 40 H 4.970542 6.179388 6.022939 4.948347 0.000000 41 H 4.520239 6.286869 4.733699 2.493945 4.298062 42 H 6.245963 7.042929 4.522056 5.254039 4.318845 43 H 6.830354 5.623634 6.644726 8.319405 9.355930 44 H 7.183437 8.308054 3.708364 4.557551 6.825345 45 H 7.949712 6.655153 7.500109 9.294509 11.201768 46 H 5.631568 5.100227 4.219234 5.944302 9.440559 47 H 9.706794 8.492891 8.836098 10.724630 13.291468 48 H 7.932141 7.349000 6.309543 8.009291 11.863961 41 42 43 44 45 41 H 0.000000 42 H 6.041874 0.000000 43 H 10.463814 7.606611 0.000000 44 H 5.539630 4.166563 9.360712 0.000000 45 H 11.637220 9.364693 2.295274 10.334941 0.000000 46 H 8.426101 7.827893 4.765966 7.323245 4.294920 47 H 13.175585 11.237077 4.714673 11.497265 2.454835 48 H 10.460057 10.014764 6.315965 8.904616 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478169 4.303245 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833768 0.0627180 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9291603017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8870434204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3390 3192. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3008 269. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000570 -0.000003495 -0.000002321 2 9 0.000000343 -0.000002243 -0.000000395 3 9 -0.000000402 0.000001987 0.000000448 4 8 -0.000000315 0.000001594 0.000000612 5 7 0.000000300 -0.000000759 0.000003200 6 7 0.000000136 -0.000000381 -0.000001674 7 7 -0.000000272 0.000000343 0.000004264 8 7 0.000000043 -0.000000491 0.000005695 9 7 -0.000000275 0.000001977 -0.000000540 10 6 -0.000000066 0.000000175 0.000000234 11 6 0.000000013 -0.000000410 -0.000001854 12 6 0.000000221 -0.000001251 0.000001537 13 6 -0.000000131 0.000000665 0.000000183 14 6 -0.000000264 0.000001173 -0.000003016 15 6 0.000000106 -0.000001184 -0.000001786 16 6 0.000000162 -0.000000594 -0.000000075 17 6 -0.000000333 0.000002376 0.000000690 18 6 0.000000258 -0.000001528 -0.000001749 19 6 0.000000010 -0.000000156 0.000000026 20 6 -0.000000495 0.000002860 0.000000655 21 6 0.000000666 -0.000001856 0.000004124 22 6 0.000000523 -0.000003256 -0.000002198 23 6 -0.000000188 0.000001609 0.000000414 24 6 0.000000069 -0.000000806 -0.000001566 25 6 0.000000204 0.000000549 0.000005530 26 6 0.000000242 -0.000001742 -0.000002013 27 6 -0.000000167 0.000000823 -0.000000789 28 6 0.000000152 -0.000001063 -0.000001817 29 6 -0.000000236 0.000001601 -0.000000559 30 6 -0.000000032 0.000000668 -0.000001055 31 6 -0.000000439 0.000001239 -0.000000777 32 1 0.000000172 -0.000001384 -0.000002158 33 1 0.000000280 -0.000001502 0.000001612 34 1 0.000000501 -0.000002540 0.000001094 35 1 -0.000000415 0.000002190 -0.000002747 36 1 -0.000000356 0.000001739 -0.000003042 37 1 -0.000000200 0.000000703 -0.000004441 38 1 -0.000000288 0.000001781 0.000001899 39 1 -0.000000581 0.000003379 0.000000786 40 1 0.000000196 -0.000001161 -0.000000184 41 1 -0.000000708 0.000004206 0.000000945 42 1 0.000000579 -0.000002807 0.000003781 43 1 0.000000697 -0.000004369 -0.000002331 44 1 -0.000000188 0.000001665 0.000006542 45 1 0.000000473 -0.000003049 -0.000002593 46 1 -0.000000301 0.000001640 -0.000000471 47 1 0.000000255 -0.000001805 -0.000002123 48 1 -0.000000518 0.000002890 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006542 RMS 0.000001807 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 0.000000061 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -4.55D-12 DEPred=-8.46D-12 R= 5.37D-01 Trust test= 5.37D-01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-5.51732755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410528D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 -0.00000 0.00000 -0.00000 -0.00000 3.29766 R2 3.24194 -0.00000 0.00000 -0.00000 -0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 -0.00000 2.55538 R4 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R5 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R6 1.83769 -0.00000 0.00000 0.00000 0.00000 1.83770 R7 2.55768 -0.00000 0.00000 -0.00000 -0.00000 2.55767 R8 2.73938 -0.00000 0.00000 0.00000 0.00000 2.73938 R9 2.53315 -0.00000 0.00000 -0.00000 -0.00000 2.53315 R10 2.45178 0.00000 0.00000 0.00000 0.00000 2.45178 R11 2.60647 0.00000 0.00000 -0.00000 -0.00000 2.60647 R12 2.49800 -0.00000 0.00000 -0.00000 -0.00000 2.49800 R13 2.50125 0.00000 0.00000 0.00000 0.00000 2.50125 R14 2.56126 0.00000 0.00000 -0.00000 -0.00000 2.56126 R15 2.19207 0.00000 0.00000 -0.00000 -0.00000 2.19207 R16 2.94490 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2.61910 R35 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R36 2.61722 -0.00000 0.00000 -0.00000 -0.00000 2.61722 R37 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R38 2.04152 0.00000 0.00000 0.00000 0.00000 2.04152 R39 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R40 2.64662 -0.00000 0.00000 -0.00000 -0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 0.00000 0.00000 0.00000 0.00000 2.04168 R43 2.61825 -0.00000 0.00000 -0.00000 -0.00000 2.61825 R44 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R45 2.61903 0.00000 0.00000 0.00000 0.00000 2.61903 R46 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 R47 2.64544 -0.00000 0.00000 0.00000 0.00000 2.64544 R48 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 R49 2.64437 -0.00000 0.00000 -0.00000 -0.00000 2.64437 R50 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R51 2.71211 -0.00000 0.00000 0.00000 0.00000 2.71211 A1 1.56199 0.00000 0.00000 0.00000 0.00000 1.56199 A2 1.87494 -0.00000 0.00000 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-0.00000 0.02403 D103 0.00932 0.00000 0.00000 -0.00000 -0.00000 0.00932 D104 -3.11918 -0.00000 0.00000 -0.00000 -0.00000 -3.11919 D105 3.13282 -0.00000 0.00000 0.00000 0.00000 3.13282 D106 -0.00622 -0.00000 0.00000 0.00000 0.00000 -0.00621 D107 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D108 3.13696 0.00000 0.00000 0.00000 0.00000 3.13696 D109 -0.00523 -0.00000 0.00000 0.00000 0.00000 -0.00523 D110 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 0.00000 0.00000 0.00000 0.00000 3.12348 D112 -0.01141 0.00000 0.00000 0.00000 0.00000 -0.01141 D113 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D114 -3.13858 -0.00000 0.00000 -0.00000 -0.00000 -3.13858 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 0.00043 -0.00000 0.00000 0.00000 0.00000 0.00043 D117 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D118 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13985 D119 3.13380 0.00000 0.00000 0.00000 0.00000 3.13380 D120 -0.00494 0.00000 0.00000 0.00000 0.00000 -0.00494 D121 0.00321 0.00000 0.00000 -0.00000 -0.00000 0.00321 D122 -3.14124 0.00000 0.00000 -0.00000 -0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D124 -0.00166 0.00000 0.00000 -0.00000 -0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.474142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701335 2.596183 2 9 0 -3.549685 -0.999788 1.766536 3 9 0 -6.991866 -0.956877 -1.398962 4 8 0 -0.814839 0.236484 -1.265660 5 7 0 -2.119186 2.019127 0.700677 6 7 0 1.555771 -1.052685 0.249860 7 7 0 -1.848953 2.725756 -0.421603 8 7 0 -3.658758 3.572154 0.623532 9 7 0 8.633158 0.990314 -1.670462 10 6 0 -1.514150 -0.222366 -0.134596 11 6 0 -0.878716 -1.580854 0.288805 12 6 0 -1.367175 0.817519 1.004012 13 6 0 -2.998765 -0.433021 -0.467693 14 6 0 -0.818942 -2.561849 -0.886580 15 6 0 0.489498 -1.408402 0.897807 16 6 0 -3.943044 -0.806074 0.487346 17 6 0 -3.470919 -0.247507 -1.767022 18 6 0 2.659022 -0.984273 1.074834 19 6 0 -5.286139 -0.988393 0.208174 20 6 0 -4.810078 -0.419816 -2.100272 21 6 0 -3.203766 2.529766 1.300542 22 6 0 2.417580 -1.300394 2.383229 23 6 0 -5.695402 -0.787355 -1.100640 24 6 0 3.954073 -0.573986 0.498438 25 6 0 -2.799286 3.644584 -0.421967 26 6 0 5.152258 -0.726568 1.207353 27 6 0 3.990509 -0.017028 -0.785795 28 6 0 6.357689 -0.323870 0.655594 29 6 0 5.190543 0.387171 -1.349124 30 6 0 6.379753 0.236122 -0.627238 31 6 0 7.625953 0.652939 -1.204306 32 1 0 -1.530208 -1.997644 1.061657 33 1 0 -0.313023 1.081608 1.107497 34 1 0 -1.735185 0.429379 1.952604 35 1 0 -0.160315 -2.178853 -1.666840 36 1 0 -1.815094 -2.714638 -1.308520 37 1 0 -0.436385 -3.527066 -0.546720 38 1 0 -1.012724 1.183290 -1.366117 39 1 0 -2.758114 0.033301 -2.532459 40 1 0 -5.983040 -1.274843 0.985317 41 1 0 -5.163985 -0.273371 -3.113407 42 1 0 -3.613097 2.120656 2.212780 43 1 0 3.102493 -1.307226 3.218093 44 1 0 -2.866929 4.390549 -1.200585 45 1 0 5.152767 -1.174190 2.194903 46 1 0 3.064225 0.097107 -1.336122 47 1 0 7.280694 -0.446800 1.210504 48 1 0 5.210205 0.820064 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755346 4.676626 0.000000 4 O 4.599902 4.266376 6.292658 0.000000 5 N 5.073735 3.506598 6.083428 2.957299 0.000000 6 N 2.560114 5.326236 8.705740 3.094923 4.810881 7 N 5.960653 4.643287 6.400513 2.824588 1.353463 8 N 7.159227 4.713917 5.975970 4.773218 2.188179 9 N 9.348039 12.813864 15.748226 9.486662 11.058646 10 C 3.851067 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107314 6.372481 2.392312 3.829917 12 C 3.663063 2.940646 6.368667 2.407091 1.449619 13 C 5.014794 2.369920 4.133587 2.419612 2.855132 14 C 3.920870 4.115339 6.398708 2.823896 5.019498 15 C 1.745048 4.151705 7.838994 3.014553 4.311849 16 C 5.234233 1.352251 3.588345 3.734384 3.369530 17 C 6.251299 3.613608 3.610504 2.745975 3.613081 18 C 2.534346 6.247138 9.962934 4.363011 5.656118 19 C 6.542560 2.333216 2.343797 4.864672 4.395149 20 C 7.400010 4.108183 2.353820 4.133915 4.586357 21 C 5.942856 3.576949 5.813235 4.189452 1.340487 22 C 1.715562 6.006573 10.146952 5.111253 5.867916 23 C 7.497672 3.587469 1.341101 4.989527 4.889828 24 C 3.981617 7.622058 11.115769 5.148924 6.606785 25 C 7.097832 5.188722 6.301245 4.032988 2.089253 26 C 4.705641 8.724170 12.422788 6.530659 7.789060 27 C 4.968937 8.020894 11.039558 4.835897 6.609379 28 C 6.079627 9.992353 13.521558 7.446500 8.794832 29 C 6.287200 9.382035 12.256429 6.007852 7.765121 30 C 6.759446 10.288409 13.446896 7.222862 8.784897 31 C 8.190484 11.681280 14.707483 8.451282 10.023131 32 H 2.775280 2.360267 6.080095 3.304465 4.075740 33 H 3.334541 3.904168 7.419212 2.568642 2.075251 34 H 3.346034 2.317229 6.386501 3.352830 2.059630 35 H 4.387963 4.966498 6.945148 2.534404 5.202437 36 H 4.787584 3.924982 5.467804 3.116323 5.151493 37 H 3.827542 4.629355 7.092709 3.850249 5.928582 38 H 5.212936 4.584268 6.350711 0.972466 2.488879 39 H 6.458437 4.491683 4.493320 2.328601 3.847714 40 H 6.948973 2.570443 2.608375 5.836207 5.085335 41 H 8.352828 5.191097 2.597624 4.752809 5.391993 42 H 5.822918 3.152828 5.825116 4.845605 2.128035 43 H 2.452447 6.815644 11.105676 6.150818 6.683407 44 H 8.043890 6.190776 6.756436 4.633742 3.130106 45 H 4.439304 8.714734 12.667092 7.041152 8.081540 46 H 4.898187 7.387386 10.111370 3.882207 5.891559 47 H 6.780266 10.858733 14.518108 8.493286 9.731313 48 H 7.108247 9.845520 12.366847 6.148331 8.026241 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979977 2.254793 0.000000 9 N 7.612547 10.697946 12.767909 0.000000 10 C 3.203381 2.980921 4.424080 10.334279 0.000000 11 C 2.491427 4.471345 5.864654 10.046162 1.558375 12 C 3.551059 2.430197 3.603350 10.353228 1.548997 13 C 4.652168 3.361854 4.203307 11.780244 1.536037 14 C 3.034525 5.407022 6.926109 10.127908 2.553815 15 C 1.297424 4.929549 6.487618 8.869557 2.546986 16 C 5.509463 4.205381 4.389562 12.885806 2.574306 17 C 5.475741 3.644340 4.509971 12.167588 2.548410 18 C 1.379284 6.027062 7.802502 6.864834 4.411189 19 C 6.842340 5.099585 4.859988 14.184195 3.864219 20 C 6.815254 4.634740 4.967945 13.523823 3.842657 21 C 6.049056 2.199934 1.323606 12.300794 3.533929 22 C 2.314159 6.502328 7.984994 7.766155 4.791668 23 C 7.380635 5.253400 5.111361 14.449651 4.328432 24 C 2.458210 6.738686 8.669563 5.389341 5.515962 25 C 6.440668 1.321884 1.355362 11.802739 4.085029 26 C 3.736022 7.974271 9.821092 4.831787 6.818801 27 C 2.841322 6.461797 8.566196 4.832345 5.546845 28 C 4.873828 8.820972 10.747522 3.509326 7.912051 29 C 4.223920 7.475546 9.609663 3.509791 6.841018 30 C 5.069628 8.599544 10.652006 2.595179 7.922538 31 C 6.470770 9.730522 11.798623 1.159993 9.244021 32 H 3.327947 4.961065 5.978740 10.940127 2.140769 33 H 2.963636 2.720377 4.198926 9.368006 2.164682 34 H 3.990770 3.305019 3.917091 10.997445 2.197734 35 H 2.808371 5.334539 7.110485 9.347127 2.829926 36 H 4.068583 5.512318 6.830496 11.091602 2.771296 37 H 3.275026 6.411614 7.883661 10.194417 3.500352 38 H 3.769368 1.992633 4.082508 9.652611 1.934927 39 H 5.246930 3.540000 4.826481 11.463856 2.713404 40 H 7.577858 5.922406 5.387630 15.027220 4.725769 41 H 7.554735 5.218238 5.569424 13.929829 4.711392 42 H 6.374978 3.227743 2.152822 12.896821 3.924985 43 H 3.356716 7.350452 8.732388 7.730777 5.807825 44 H 7.161904 2.101101 2.150388 12.001433 4.923956 45 H 4.091007 8.430882 10.131138 5.633759 7.126031 46 H 2.472406 5.646722 7.817589 5.650010 4.744181 47 H 5.836495 9.802007 11.669110 3.492051 8.899941 48 H 4.856338 7.560054 9.748420 3.492513 7.154008 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532141 3.910885 3.075549 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838024 4.492071 17 C 3.567037 3.638495 1.394848 3.628269 4.912625 18 C 3.672784 4.411545 5.890146 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861080 5.831808 20 C 4.744608 4.798038 2.438513 4.689405 6.168572 21 C 4.829769 2.528396 3.456413 6.032863 5.414015 22 C 3.915461 4.551062 6.181980 4.770534 2.436318 23 C 5.075496 5.073335 2.792495 5.193699 6.529355 24 C 4.941010 5.523366 7.021057 5.352714 3.585949 25 C 5.612396 3.475148 4.082738 6.531266 6.171755 26 C 6.160047 6.702877 8.326531 6.588478 4.722505 27 C 5.225865 5.710049 7.008865 5.442159 4.126441 28 C 7.353917 7.816501 9.424273 7.674040 5.972482 29 C 6.587248 6.980409 8.277343 6.710036 5.511135 30 C 7.538296 7.938129 9.403712 7.727685 6.302803 31 C 8.919003 9.261755 10.705445 9.041685 7.719909 32 H 1.093370 2.820469 2.635075 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184146 2.624530 34 H 2.746416 1.088995 2.863251 4.224679 3.072336 35 H 2.167545 4.191445 3.541565 1.090542 2.755588 36 H 2.171109 4.245535 2.704411 1.092563 3.447502 37 H 2.163678 4.706013 4.018103 1.092474 2.726290 38 H 3.224471 2.424239 2.713666 3.780684 3.754848 39 H 3.754619 3.880250 2.130405 3.633745 4.938847 40 H 5.160707 5.067992 3.424296 5.641657 6.474507 41 H 5.625663 5.706045 3.422494 5.392150 7.024243 42 H 4.987955 2.864167 3.752813 6.272096 5.569083 43 H 4.950316 5.421681 7.181546 5.813783 3.495956 44 H 6.467529 4.458258 4.880712 7.254564 7.021160 45 H 6.338563 6.920605 8.607336 6.861665 4.845967 46 H 4.582873 5.062858 6.147768 4.727698 3.726421 47 H 8.289245 8.742241 10.415556 8.629907 6.866062 48 H 7.054415 7.379916 8.513135 7.064599 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796702 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135562 2.424631 0.000000 21 C 3.512215 4.146633 6.838984 4.231665 4.779729 22 C 6.655543 7.280630 1.367524 8.010961 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900534 7.769775 1.475712 9.254054 9.142615 25 C 4.684378 4.172365 7.311625 5.295847 4.835219 26 C 9.124103 9.134308 2.510020 10.489378 10.501554 27 C 8.073707 7.529199 2.484021 9.380177 8.907324 28 C 10.313386 10.123065 3.780480 11.671354 11.503175 29 C 9.392490 8.694734 3.763646 10.680741 10.061207 30 C 10.434970 9.928180 4.269690 11.759693 11.305415 31 C 11.782704 11.147558 5.704853 13.092410 12.514330 32 H 2.751627 3.851074 4.310075 3.981714 4.821296 33 H 4.138235 4.472328 3.619666 5.461279 5.724296 34 H 2.923690 4.160116 4.698718 4.202665 5.157704 35 H 4.564436 3.834089 4.110044 5.586318 4.990228 36 H 3.375784 3.006446 5.356515 4.162744 3.855258 37 H 4.557383 4.631743 4.321664 5.525834 5.585492 38 H 3.997458 2.872391 4.913074 5.045461 4.186745 39 H 3.350796 1.082977 6.587366 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902033 3.399864 1.083115 42 H 3.413464 4.633274 7.090485 4.060012 5.146764 43 H 7.572828 8.317699 2.212357 8.917983 9.575035 44 H 5.568845 4.711393 8.037561 6.063843 5.265442 45 H 9.262021 9.535385 2.740326 10.627906 10.875473 46 H 7.296752 6.558396 2.673253 8.561060 7.928165 47 H 11.252747 11.158072 4.654797 12.618371 12.535898 48 H 9.717823 8.765453 4.630818 10.952227 10.099614 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793456 8.844265 0.000000 24 C 7.842915 2.537896 9.783402 0.000000 25 C 2.091282 7.716062 5.337619 8.015693 0.000000 26 C 8.968586 3.031572 11.090638 1.400531 9.218932 27 C 7.911798 3.763489 9.721595 1.400280 7.722764 28 C 9.999031 4.411664 12.189183 2.421699 10.037926 29 C 9.059573 4.946479 10.951943 2.422017 8.678002 30 C 10.040965 5.207937 12.127695 2.794163 9.793595 31 C 11.272957 6.619144 13.399392 4.229348 10.874171 32 H 4.832733 4.221106 4.846563 5.693976 5.970464 33 H 3.238954 3.841564 6.110556 4.617364 3.884535 34 H 2.644531 4.519182 5.146461 5.957265 4.136235 35 H 6.343426 4.880603 5.735333 4.918558 6.513547 36 H 6.019916 5.791771 4.337560 6.413328 6.495715 37 H 6.910571 4.657014 5.955678 5.393437 7.551916 38 H 3.704691 5.656259 5.087376 5.588708 3.184523 39 H 4.595959 7.261579 3.369160 7.389763 4.182970 40 H 4.722159 8.516174 2.161388 9.973689 6.026401 41 H 5.584172 9.420610 2.144251 9.811971 5.309051 42 H 1.080325 6.935539 4.875580 8.213533 3.150641 43 H 7.626822 1.079885 9.814514 2.942678 8.520649 44 H 3.135540 8.553163 5.900927 8.605775 1.080410 45 H 9.184270 2.744567 11.344295 2.162199 9.659386 46 H 7.222018 4.025510 8.807315 2.146580 6.913829 47 H 10.899172 5.074819 13.184704 3.404353 11.000471 48 H 9.326951 5.884773 11.093198 3.404988 8.707439 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149328 8.073743 7.527796 8.391041 33 H 5.757497 4.828244 6.832129 6.066833 6.965443 34 H 7.023424 6.362522 8.230689 7.672607 8.517344 35 H 6.212370 4.762254 7.163730 5.942820 7.048784 36 H 7.669813 6.423033 8.738872 7.661711 8.736512 37 H 6.492495 5.654637 7.606936 6.901263 7.786386 38 H 6.948188 5.177826 7.789855 6.254168 7.489445 39 H 8.782800 6.971175 9.663805 8.044045 9.336574 40 H 11.150999 10.207381 12.381707 11.535202 12.558742 41 H 11.193713 9.449246 12.122577 10.524508 11.819412 42 H 9.270869 8.448430 10.383502 9.653818 10.558135 43 H 2.929467 4.299337 4.257898 5.300038 5.282890 44 H 9.812769 8.162307 10.524483 8.998443 10.153282 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279827 3.311410 0.000000 34 H 9.881648 2.593500 1.778245 0.000000 35 H 8.298130 3.058454 4.283792 4.731117 0.000000 36 H 10.024211 2.492585 4.743926 4.530580 1.775881 37 H 9.105282 2.474360 4.898115 4.856641 1.774419 38 H 8.656455 4.034876 2.572681 3.479115 3.481529 39 H 10.486983 4.306990 4.508514 4.617256 3.520154 40 H 13.918172 4.511761 6.141408 4.678065 6.461835 41 H 12.964769 5.797294 6.571440 6.157515 5.546182 42 H 11.838366 4.756459 3.632046 2.540602 6.742324 43 H 6.622805 5.156434 4.671926 5.293429 5.938705 44 H 11.138687 6.907502 4.774806 5.187902 7.120408 45 H 4.583630 6.828212 6.012149 7.076301 6.644640 46 H 4.597356 5.589825 4.283260 5.827561 3.960685 47 H 2.675805 8.947584 7.746688 9.088701 8.163806 48 H 2.675812 8.059966 6.517597 8.175676 6.188127 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980070 4.815707 0.000000 39 H 3.152535 4.691460 2.393578 0.000000 40 H 4.970561 6.179404 6.022931 4.948347 0.000000 41 H 4.520229 6.286860 4.733693 2.493945 4.298062 42 H 6.245993 7.042947 4.522068 5.254078 4.318878 43 H 6.830351 5.623626 6.644747 8.319410 9.355921 44 H 7.183432 8.308052 3.708368 4.557559 6.825320 45 H 7.949719 6.655160 7.500124 9.294516 11.201761 46 H 5.631556 5.100202 4.219267 5.944319 9.440569 47 H 9.706798 8.492891 8.836116 10.724642 13.291464 48 H 7.932131 7.348977 6.309573 8.009311 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041927 0.000000 43 H 10.463814 7.606588 0.000000 44 H 5.539630 4.166563 9.360736 0.000000 45 H 11.637225 9.364652 2.295265 10.334951 0.000000 46 H 8.426117 7.827904 4.765972 7.323293 4.294920 47 H 13.175595 11.237040 4.714670 11.497285 2.454834 48 H 10.460078 10.014769 6.315970 8.904670 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.9285604704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8864436297 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95980.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2801 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2404 662. Error on total polarization charges = 0.01035 SCF Done: E(RwB97XD) = -1794.99606621 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 0.000000596 -0.000003443 -0.000002189 2 9 0.000000427 -0.000002314 -0.000000432 3 9 -0.000000260 0.000002044 0.000000484 4 8 -0.000000320 0.000001703 0.000000546 5 7 0.000000404 -0.000001132 0.000003563 6 7 -0.000000065 -0.000000543 -0.000001733 7 7 0.000000295 0.000000941 0.000004188 8 7 0.000000407 -0.000000956 0.000005504 9 7 -0.000000318 0.000001946 -0.000000629 10 6 0.000000064 0.000000255 0.000000007 11 6 0.000000093 -0.000000460 -0.000001644 12 6 0.000000235 -0.000001362 0.000001586 13 6 -0.000000064 0.000000606 0.000000429 14 6 -0.000000275 0.000001187 -0.000003020 15 6 0.000000227 -0.000001259 -0.000002000 16 6 -0.000000008 -0.000000564 -0.000000109 17 6 -0.000000467 0.000002334 0.000000485 18 6 0.000000181 -0.000001528 -0.000001827 19 6 0.000000139 -0.000000167 0.000000121 20 6 -0.000000436 0.000002918 0.000000645 21 6 -0.000000040 -0.000001525 0.000004086 22 6 0.000000449 -0.000003179 -0.000002079 23 6 -0.000000456 0.000001533 0.000000354 24 6 0.000000110 -0.000000749 -0.000001557 25 6 -0.000000326 0.000000829 0.000005547 26 6 0.000000287 -0.000001858 -0.000001964 27 6 -0.000000175 0.000000909 -0.000000793 28 6 0.000000297 -0.000001103 -0.000001712 29 6 -0.000000400 0.000001702 -0.000000680 30 6 -0.000000236 0.000000533 -0.000000948 31 6 -0.000000150 0.000001401 -0.000000739 32 1 0.000000194 -0.000001369 -0.000002195 33 1 0.000000287 -0.000001494 0.000001596 34 1 0.000000497 -0.000002580 0.000001084 35 1 -0.000000446 0.000002154 -0.000002701 36 1 -0.000000385 0.000001752 -0.000003049 37 1 -0.000000243 0.000000699 -0.000004394 38 1 -0.000000252 0.000001749 0.000001925 39 1 -0.000000542 0.000003419 0.000000810 40 1 0.000000186 -0.000001173 -0.000000206 41 1 -0.000000733 0.000004238 0.000000944 42 1 0.000000606 -0.000002981 0.000003676 43 1 0.000000712 -0.000004346 -0.000002289 44 1 -0.000000051 0.000001595 0.000006596 45 1 0.000000484 -0.000003103 -0.000002693 46 1 -0.000000302 0.000001679 -0.000000426 47 1 0.000000267 -0.000001868 -0.000002198 48 1 -0.000000493 0.000002930 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006596 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000111 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 3.18D-11 DEPred=-1.47D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00306 0.00404 0.00503 0.00612 0.00707 Eigenvalues --- 0.01083 0.01177 0.01200 0.01581 0.01777 Eigenvalues --- 0.01849 0.01945 0.02016 0.02107 0.02122 Eigenvalues --- 0.02152 0.02168 0.02202 0.02207 0.02214 Eigenvalues --- 0.02238 0.02253 0.02261 0.02275 0.02285 Eigenvalues --- 0.02306 0.02331 0.02376 0.02458 0.02496 Eigenvalues --- 0.02585 0.02809 0.03981 0.04123 0.04886 Eigenvalues --- 0.04987 0.05333 0.05559 0.05613 0.05674 Eigenvalues --- 0.05849 0.06440 0.06927 0.07154 0.07241 Eigenvalues --- 0.08351 0.08477 0.08676 0.09368 0.12447 Eigenvalues --- 0.14556 0.15385 0.15764 0.15889 0.15963 Eigenvalues --- 0.15996 0.16000 0.16010 0.16014 0.16026 Eigenvalues --- 0.16051 0.16101 0.16240 0.16631 0.17353 Eigenvalues --- 0.19092 0.19609 0.21923 0.22105 0.22591 Eigenvalues --- 0.22924 0.23213 0.23537 0.23996 0.24465 Eigenvalues --- 0.24689 0.24875 0.25039 0.25133 0.25326 Eigenvalues --- 0.25887 0.26439 0.26709 0.27601 0.28925 Eigenvalues --- 0.29385 0.29906 0.30535 0.31902 0.32494 Eigenvalues --- 0.32862 0.33866 0.34511 0.34564 0.34623 Eigenvalues --- 0.34680 0.34995 0.35091 0.35333 0.35484 Eigenvalues --- 0.35517 0.35560 0.35634 0.35657 0.35726 Eigenvalues --- 0.35811 0.36065 0.36108 0.36460 0.37914 Eigenvalues --- 0.40052 0.40916 0.42238 0.42629 0.43211 Eigenvalues --- 0.43943 0.44129 0.45975 0.46729 0.46806 Eigenvalues --- 0.46966 0.47519 0.47657 0.47807 0.48442 Eigenvalues --- 0.49152 0.50377 0.51195 0.52468 0.52760 Eigenvalues --- 0.54019 0.55013 0.56326 0.61194 0.63226 Eigenvalues --- 0.66410 0.78095 1.31328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.83836114D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.06410526D-03 Quartic linear search produced a step of -0.80046. Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29766 0.00000 0.00000 -0.00000 0.00000 3.29766 R2 3.24194 0.00000 0.00000 -0.00000 0.00000 3.24194 R3 2.55538 -0.00000 0.00000 -0.00000 0.00000 2.55538 R4 2.53431 -0.00000 -0.00000 0.00000 -0.00000 2.53431 R5 2.65833 0.00000 -0.00000 -0.00000 -0.00000 2.65833 R6 1.83770 -0.00000 -0.00000 -0.00000 -0.00000 1.83769 R7 2.55767 0.00000 0.00000 -0.00000 0.00000 2.55767 R8 2.73938 0.00000 -0.00000 -0.00000 -0.00000 2.73938 R9 2.53315 0.00000 0.00000 -0.00000 0.00000 2.53315 R10 2.45178 -0.00000 -0.00000 0.00000 -0.00000 2.45178 R11 2.60647 -0.00000 0.00000 -0.00000 0.00000 2.60647 R12 2.49800 0.00000 0.00000 0.00000 0.00000 2.49800 R13 2.50125 -0.00000 -0.00000 0.00000 -0.00000 2.50125 R14 2.56126 -0.00000 0.00000 0.00000 0.00000 2.56126 R15 2.19207 0.00000 0.00000 0.00000 0.00000 2.19207 R16 2.94490 0.00000 0.00000 -0.00000 0.00000 2.94490 R17 2.92718 0.00000 0.00000 0.00000 0.00000 2.92718 R18 2.90269 0.00000 0.00000 -0.00000 0.00000 2.90269 R19 2.89533 -0.00000 -0.00000 -0.00000 -0.00000 2.89533 R20 2.84881 -0.00000 -0.00000 0.00000 -0.00000 2.84881 R21 2.06617 -0.00000 -0.00000 0.00000 -0.00000 2.06617 R22 2.06291 -0.00000 -0.00000 -0.00000 -0.00000 2.06291 R23 2.05790 -0.00000 0.00000 0.00000 0.00000 2.05790 R24 2.63407 -0.00000 -0.00000 -0.00000 -0.00000 2.63407 R25 2.63588 0.00000 0.00000 -0.00000 0.00000 2.63588 R26 2.06082 -0.00000 -0.00000 0.00000 0.00000 2.06082 R27 2.06465 0.00000 0.00000 -0.00000 0.00000 2.06465 R28 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R29 2.61513 -0.00000 -0.00000 0.00000 -0.00000 2.61513 R30 2.62807 0.00000 -0.00000 0.00000 -0.00000 2.62807 R31 2.04653 0.00000 -0.00000 -0.00000 -0.00000 2.04653 R32 2.58425 0.00000 0.00000 -0.00000 -0.00000 2.58425 R33 2.78869 0.00000 0.00000 -0.00000 0.00000 2.78869 R34 2.61910 0.00000 0.00000 -0.00000 0.00000 2.61910 R35 2.04552 0.00000 -0.00000 0.00000 -0.00000 2.04552 R36 2.61722 0.00000 0.00000 -0.00000 0.00000 2.61722 R37 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R38 2.04152 -0.00000 -0.00000 0.00000 0.00000 2.04152 R39 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R40 2.64662 0.00000 0.00000 -0.00000 0.00000 2.64662 R41 2.64615 -0.00000 0.00000 -0.00000 -0.00000 2.64615 R42 2.04168 -0.00000 -0.00000 0.00000 -0.00000 2.04168 R43 2.61825 0.00000 0.00000 0.00000 0.00000 2.61825 R44 2.04896 -0.00000 -0.00000 0.00000 -0.00000 2.04896 R45 2.61903 -0.00000 -0.00000 0.00000 -0.00000 2.61903 R46 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R47 2.64544 0.00000 -0.00000 -0.00000 -0.00000 2.64544 R48 2.04839 -0.00000 -0.00000 -0.00000 -0.00000 2.04839 R49 2.64437 0.00000 0.00000 -0.00000 0.00000 2.64437 R50 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R51 2.71211 0.00000 -0.00000 -0.00000 -0.00000 2.71211 A1 1.56199 -0.00000 -0.00000 0.00000 -0.00000 1.56199 A2 1.87494 0.00000 0.00000 0.00000 0.00000 1.87494 A3 2.09752 0.00000 -0.00000 -0.00000 -0.00000 2.09752 A4 1.91105 -0.00000 -0.00000 -0.00000 -0.00000 1.91105 A5 2.26771 0.00000 -0.00000 -0.00000 -0.00000 2.26771 A6 1.95224 0.00000 -0.00000 -0.00000 -0.00000 1.95224 A7 1.79219 0.00000 -0.00000 0.00000 0.00000 1.79219 A8 1.79123 0.00000 0.00000 -0.00000 0.00000 1.79123 A9 1.87559 -0.00000 0.00000 -0.00000 0.00000 1.87559 A10 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A11 1.92928 0.00000 0.00000 -0.00000 -0.00000 1.92928 A12 1.92497 0.00000 -0.00000 0.00000 -0.00000 1.92497 A13 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A14 1.92109 -0.00000 -0.00000 0.00000 -0.00000 1.92109 A15 1.94510 0.00000 0.00000 -0.00000 0.00000 1.94510 A16 1.96071 0.00000 -0.00000 -0.00000 -0.00000 1.96071 A17 1.85604 -0.00000 -0.00000 0.00000 -0.00000 1.85604 A18 1.92596 -0.00000 0.00000 -0.00000 0.00000 1.92596 A19 1.89804 -0.00000 -0.00000 0.00000 0.00000 1.89804 A20 1.87428 0.00000 0.00000 -0.00000 0.00000 1.87428 A21 1.93204 -0.00000 -0.00000 0.00000 0.00000 1.93204 A22 1.89679 -0.00000 -0.00000 -0.00000 -0.00000 1.89679 A23 1.87801 0.00000 0.00000 0.00000 0.00000 1.87801 A24 1.90045 0.00000 0.00000 -0.00000 0.00000 1.90045 A25 1.94868 -0.00000 -0.00000 0.00000 -0.00000 1.94868 A26 1.90708 -0.00000 0.00000 -0.00000 -0.00000 1.90708 A27 2.14467 -0.00000 0.00000 0.00000 0.00000 2.14467 A28 2.10706 0.00000 0.00000 -0.00000 -0.00000 2.10706 A29 2.03144 -0.00000 -0.00000 0.00000 -0.00000 2.03144 A30 1.92578 0.00000 0.00000 -0.00000 0.00000 1.92578 A31 1.92862 -0.00000 -0.00000 0.00000 -0.00000 1.92862 A32 1.91846 -0.00000 -0.00000 0.00000 -0.00000 1.91846 A33 1.90017 0.00000 0.00000 -0.00000 -0.00000 1.90017 A34 1.89798 0.00000 0.00000 -0.00000 0.00000 1.89798 A35 1.89216 0.00000 -0.00000 0.00000 -0.00000 1.89216 A36 1.98579 0.00000 0.00000 0.00000 0.00000 1.98579 A37 2.11333 0.00000 0.00000 -0.00000 0.00000 2.11333 A38 2.18402 -0.00000 -0.00000 0.00000 -0.00000 2.18402 A39 2.08222 -0.00000 -0.00000 0.00000 -0.00000 2.08222 A40 2.04236 0.00000 0.00000 -0.00000 0.00000 2.04236 A41 2.15859 0.00000 0.00000 -0.00000 0.00000 2.15859 A42 2.13257 -0.00000 -0.00000 0.00000 0.00000 2.13257 A43 2.06018 -0.00000 -0.00000 0.00000 -0.00000 2.06018 A44 2.09042 0.00000 0.00000 -0.00000 0.00000 2.09042 A45 2.00377 -0.00000 0.00000 0.00000 0.00000 2.00377 A46 2.07387 -0.00000 0.00000 0.00000 0.00000 2.07387 A47 2.20546 0.00000 -0.00000 -0.00000 -0.00000 2.20546 A48 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 A49 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A50 2.12499 -0.00000 -0.00000 -0.00000 -0.00000 2.12499 A51 2.06629 0.00000 0.00000 -0.00000 0.00000 2.06629 A52 2.12002 0.00000 0.00000 0.00000 0.00000 2.12002 A53 2.09688 -0.00000 -0.00000 0.00000 -0.00000 2.09688 A54 1.92755 0.00000 -0.00000 0.00000 0.00000 1.92755 A55 2.14144 -0.00000 -0.00000 0.00000 -0.00000 2.14144 A56 2.21417 0.00000 0.00000 -0.00000 0.00000 2.21417 A57 1.92096 -0.00000 -0.00000 -0.00000 -0.00000 1.92096 A58 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A59 2.25127 0.00000 -0.00000 -0.00000 -0.00000 2.25127 A60 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 A61 2.08398 0.00000 0.00000 -0.00000 0.00000 2.08398 A62 2.13096 -0.00000 -0.00000 0.00000 -0.00000 2.13096 A63 2.12092 0.00000 0.00000 -0.00000 0.00000 2.12092 A64 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A65 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A66 2.00262 -0.00000 -0.00000 -0.00000 -0.00000 2.00262 A67 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A68 2.15688 0.00000 0.00000 -0.00000 0.00000 2.15688 A69 2.10724 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10181 0.00000 -0.00000 -0.00000 -0.00000 2.10181 A71 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 A72 2.10750 0.00000 -0.00000 -0.00000 -0.00000 2.10750 A73 2.07772 -0.00000 -0.00000 0.00000 -0.00000 2.07772 A74 2.09795 -0.00000 0.00000 -0.00000 0.00000 2.09795 A75 2.08852 -0.00000 -0.00000 0.00000 -0.00000 2.08852 A76 2.09902 0.00000 0.00000 -0.00000 0.00000 2.09902 A77 2.09562 -0.00000 -0.00000 0.00000 -0.00000 2.09562 A78 2.08827 -0.00000 -0.00000 0.00000 -0.00000 2.08827 A79 2.09988 0.00000 0.00000 -0.00000 0.00000 2.09988 A80 2.09504 0.00000 -0.00000 0.00000 0.00000 2.09504 A81 2.09731 0.00000 0.00000 -0.00000 0.00000 2.09731 A82 2.09246 0.00000 -0.00000 -0.00000 -0.00000 2.09246 A83 2.09342 -0.00000 -0.00000 0.00000 -0.00000 2.09342 A84 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A85 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D1 0.00688 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13895 D3 -0.00529 0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D4 3.12249 0.00000 -0.00000 -0.00000 -0.00000 3.12249 D5 -2.84316 -0.00000 0.00001 0.00000 0.00001 -2.84315 D6 -0.75741 0.00000 0.00001 0.00000 0.00001 -0.75740 D7 1.35578 -0.00000 0.00001 0.00000 0.00001 1.35579 D8 3.03744 -0.00000 -0.00001 -0.00000 -0.00001 3.03743 D9 0.00983 -0.00000 0.00000 0.00000 0.00000 0.00983 D10 -1.02794 -0.00000 -0.00001 -0.00000 -0.00001 -1.02796 D11 1.05840 -0.00000 -0.00001 -0.00000 -0.00001 1.05839 D12 3.12154 -0.00000 -0.00001 -0.00000 -0.00001 3.12152 D13 1.97337 -0.00000 -0.00002 -0.00000 -0.00002 1.97335 D14 -2.22346 -0.00000 -0.00002 -0.00000 -0.00002 -2.22349 D15 -0.16033 -0.00000 -0.00002 -0.00000 -0.00002 -0.16035 D16 -0.01600 0.00000 -0.00000 -0.00000 -0.00000 -0.01600 D17 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D18 -3.02902 0.00000 0.00001 0.00000 0.00001 -3.02901 D19 0.11910 -0.00000 0.00001 0.00000 0.00001 0.11911 D20 -0.00637 0.00000 -0.00000 -0.00000 -0.00000 -0.00637 D21 -3.13798 0.00000 -0.00000 -0.00000 -0.00000 -3.13799 D22 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D23 -3.12641 -0.00000 0.00000 0.00000 0.00000 -3.12641 D24 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D25 3.13552 -0.00000 -0.00000 -0.00000 -0.00000 3.13552 D26 0.01437 -0.00000 0.00000 0.00000 0.00000 0.01437 D27 -3.13409 0.00000 0.00000 -0.00000 -0.00000 -3.13410 D28 -0.00842 0.00000 -0.00000 0.00000 -0.00000 -0.00843 D29 3.13860 0.00000 0.00000 -0.00000 0.00000 3.13860 D30 -0.92112 -0.00000 -0.00001 0.00000 -0.00000 -0.92113 D31 1.25055 -0.00000 -0.00001 0.00000 -0.00000 1.25055 D32 -2.98698 -0.00000 -0.00001 0.00000 -0.00000 -2.98698 D33 -2.99193 -0.00000 -0.00001 0.00000 -0.00001 -2.99194 D34 -0.82026 -0.00000 -0.00001 0.00000 -0.00001 -0.82026 D35 1.22540 -0.00000 -0.00001 0.00000 -0.00001 1.22539 D36 1.17490 -0.00000 -0.00001 0.00000 -0.00000 1.17490 D37 -2.93661 -0.00000 -0.00001 0.00000 -0.00000 -2.93661 D38 -0.89095 0.00000 -0.00001 0.00000 -0.00000 -0.89096 D39 1.23018 -0.00000 -0.00000 -0.00000 -0.00000 1.23017 D40 -0.85397 -0.00000 -0.00000 -0.00000 -0.00000 -0.85397 D41 -2.96117 -0.00000 -0.00000 -0.00000 -0.00000 -2.96117 D42 -2.99821 0.00000 -0.00000 -0.00000 -0.00000 -2.99822 D43 1.20082 -0.00000 -0.00000 -0.00000 -0.00000 1.20082 D44 -0.90637 -0.00000 -0.00000 -0.00000 -0.00000 -0.90638 D45 -0.88801 -0.00000 -0.00000 -0.00000 -0.00000 -0.88802 D46 -2.97216 -0.00000 -0.00000 -0.00000 -0.00000 -2.97216 D47 1.20383 -0.00000 -0.00000 0.00000 -0.00000 1.20383 D48 -3.07150 -0.00000 -0.00000 -0.00000 -0.00001 -3.07151 D49 0.06365 -0.00000 -0.00001 -0.00000 -0.00001 0.06364 D50 1.14882 -0.00000 -0.00001 -0.00000 -0.00001 1.14881 D51 -1.99921 -0.00000 -0.00001 -0.00000 -0.00001 -1.99922 D52 -0.96988 0.00000 -0.00000 -0.00000 -0.00000 -0.96988 D53 2.16528 0.00000 -0.00001 -0.00000 -0.00001 2.16527 D54 1.11856 0.00000 0.00000 0.00000 0.00000 1.11856 D55 -0.98382 0.00000 0.00000 0.00000 0.00000 -0.98382 D56 -3.07151 0.00000 0.00000 0.00000 0.00000 -3.07151 D57 -1.07252 0.00000 0.00000 0.00000 0.00000 -1.07252 D58 3.10828 0.00000 0.00000 0.00000 0.00000 3.10829 D59 1.02060 0.00000 0.00000 0.00000 0.00000 1.02060 D60 -3.12414 -0.00000 0.00000 0.00000 0.00000 -3.12414 D61 1.05667 -0.00000 0.00000 0.00000 0.00000 1.05667 D62 -1.03102 -0.00000 0.00000 0.00000 0.00000 -1.03102 D63 1.93000 0.00000 -0.00000 0.00000 -0.00000 1.93000 D64 -1.22225 -0.00000 0.00000 0.00000 0.00000 -1.22225 D65 -2.17096 0.00000 -0.00000 0.00000 -0.00000 -2.17096 D66 0.95997 -0.00000 0.00000 0.00000 0.00000 0.95997 D67 -0.10474 -0.00000 -0.00000 0.00000 -0.00000 -0.10475 D68 3.02619 -0.00000 0.00000 0.00000 0.00000 3.02619 D69 -0.00452 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D70 3.13088 -0.00000 -0.00000 -0.00000 -0.00000 3.13088 D71 -3.13994 -0.00000 -0.00000 0.00000 0.00000 -3.13994 D72 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D73 -3.13279 0.00000 0.00000 0.00000 0.00000 -3.13279 D74 0.01624 0.00000 0.00000 0.00000 0.00000 0.01624 D75 0.00276 0.00000 0.00000 -0.00000 0.00000 0.00276 D76 -3.13140 -0.00000 -0.00000 0.00000 -0.00000 -3.13140 D77 3.13842 0.00000 -0.00000 -0.00000 -0.00000 3.13842 D78 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D79 0.00288 -0.00000 -0.00000 0.00000 0.00000 0.00288 D80 -3.13718 0.00000 0.00000 0.00000 0.00000 -3.13718 D81 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D82 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D83 3.13450 0.00000 0.00000 0.00000 0.00000 3.13450 D84 -0.00675 0.00000 0.00000 -0.00000 0.00000 -0.00674 D85 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D86 -3.12334 0.00000 0.00000 0.00000 0.00000 -3.12334 D87 3.13045 0.00000 -0.00000 -0.00000 -0.00000 3.13045 D88 0.00410 0.00000 -0.00000 -0.00000 -0.00000 0.00409 D89 -2.92633 0.00000 0.00001 0.00000 0.00002 -2.92631 D90 0.21689 0.00000 0.00001 0.00000 0.00002 0.21691 D91 0.22993 0.00000 0.00002 0.00000 0.00002 0.22995 D92 -2.91003 0.00000 0.00002 0.00000 0.00002 -2.91001 D93 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D95 -0.00120 0.00000 0.00000 -0.00000 0.00000 -0.00120 D96 3.14073 0.00000 0.00000 -0.00000 -0.00000 3.14073 D97 3.13966 -0.00000 -0.00000 -0.00000 -0.00000 3.13966 D98 -0.00227 -0.00000 -0.00000 -0.00000 -0.00000 -0.00227 D99 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D100 3.13897 0.00000 0.00000 -0.00000 0.00000 3.13897 D101 -3.13065 -0.00000 0.00000 0.00000 0.00000 -3.13065 D102 0.02403 0.00000 0.00000 0.00000 0.00000 0.02403 D103 0.00932 -0.00000 0.00000 0.00000 0.00000 0.00932 D104 -3.11919 0.00000 0.00000 -0.00000 0.00000 -3.11918 D105 3.13282 0.00000 -0.00000 -0.00000 -0.00000 3.13282 D106 -0.00621 0.00000 -0.00000 -0.00000 -0.00000 -0.00622 D107 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D108 3.13696 0.00000 -0.00000 0.00000 -0.00000 3.13696 D109 -0.00523 0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D110 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D111 3.12348 -0.00000 -0.00000 0.00000 -0.00000 3.12348 D112 -0.01141 -0.00000 -0.00000 -0.00000 -0.00000 -0.01141 D113 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D114 -3.13858 0.00000 0.00000 0.00000 0.00000 -3.13858 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 0.00043 -0.00000 -0.00000 -0.00000 -0.00000 0.00043 D117 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D118 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D119 3.13380 -0.00000 -0.00000 0.00000 -0.00000 3.13380 D120 -0.00494 -0.00000 -0.00000 -0.00000 -0.00000 -0.00494 D121 0.00321 -0.00000 0.00000 0.00000 0.00000 0.00321 D122 -3.14124 -0.00000 0.00000 0.00000 0.00000 -3.14124 D123 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D124 -0.00166 -0.00000 0.00000 0.00000 0.00000 -0.00166 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.383546D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.745 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7156 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3523 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3411 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4067 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9725 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3535 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4496 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3405 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2974 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3793 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3219 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3554 -DE/DX = 0.0 ! ! R15 R(9,31) 1.16 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5584 -DE/DX = 0.0 ! ! R17 R(10,12) 1.549 -DE/DX = 0.0 ! ! R18 R(10,13) 1.536 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5321 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5075 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0934 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0916 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3939 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3948 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0925 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3839 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3907 -DE/DX = 0.0 ! ! R31 R(17,39) 1.083 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3675 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4757 -DE/DX = 0.0 ! ! R34 R(19,23) 1.386 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.385 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0803 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0799 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4005 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4003 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0804 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0843 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3999 -DE/DX = 0.0 ! ! R48 R(28,47) 1.084 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3993 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4352 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4957 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4262 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1788 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4949 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9301 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.855 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6848 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6301 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4633 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9579 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5393 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2928 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4796 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.0705 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4463 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.3404 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3431 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3495 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7499 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3885 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.6977 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6782 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.6022 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8877 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6509 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2675 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.8803 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.7259 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3928 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3393 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5018 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9196 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8718 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7465 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4128 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7776 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.0848 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1352 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3024 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0189 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6779 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1872 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0394 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7721 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.8074 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.824 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3637 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2571 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9898 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.753 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3895 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4683 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.1422 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4407 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6957 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8624 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0627 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9435 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9882 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.502 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.403 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.095 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5196 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4483 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.032 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7418 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6771 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5803 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7358 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4247 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8353 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7511 -DE/DX = 0.0 ! ! A73 A(24,27,46) 119.0448 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.204 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6635 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2652 -DE/DX = 0.0 ! ! A77 A(30,28,47) 120.0701 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6488 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3142 -DE/DX = 0.0 ! ! A80 A(30,29,48) 120.0369 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.1668 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.889 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.944 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9974 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9664 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3942 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.8484 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3031 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9056 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.9003 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.3958 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.6813 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 174.0322 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.5633 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.8975 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.6413 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.8502 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 113.0648 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.3964 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.1875 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9167 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.4574 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.5498 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8244 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.365 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.7935 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1242 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1301 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.0434 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.6521 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.8232 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5704 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4827 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8283 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.7768 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.651 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1416 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.4254 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9975 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.2099 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.3166 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.2556 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.0482 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.4837 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.9292 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.6625 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.7853 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.8019 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.9315 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.8796 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.2925 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 68.9742 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.9843 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.6465 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 65.8222 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.5469 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.5701 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.0608 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.0887 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3685 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.9843 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4509 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.0918 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.476 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -179.0 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5427 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0731 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.581 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.0297 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.3871 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.0022 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.0015 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3878 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.2593 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.3863 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.9051 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2594 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.4955 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.9303 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1584 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4157 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8182 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0941 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1651 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.7472 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0264 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9534 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5934 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3865 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1728 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9541 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3615 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2346 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.6655 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.4278 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.1752 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.7316 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9803 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0389 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0688 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9504 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.889 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1303 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1309 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8498 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.373 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3769 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5341 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.716 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4974 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.3561 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4117 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.7348 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2996 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9156 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9623 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6537 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.057 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8273 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9089 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0245 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0632 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5536 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2832 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1838 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9796 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9315 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763176 -1.701335 2.596183 2 9 0 -3.549685 -0.999788 1.766536 3 9 0 -6.991866 -0.956877 -1.398962 4 8 0 -0.814839 0.236484 -1.265660 5 7 0 -2.119186 2.019127 0.700677 6 7 0 1.555771 -1.052685 0.249860 7 7 0 -1.848953 2.725756 -0.421603 8 7 0 -3.658758 3.572154 0.623532 9 7 0 8.633158 0.990314 -1.670462 10 6 0 -1.514150 -0.222366 -0.134596 11 6 0 -0.878716 -1.580854 0.288805 12 6 0 -1.367175 0.817519 1.004012 13 6 0 -2.998765 -0.433021 -0.467693 14 6 0 -0.818942 -2.561849 -0.886580 15 6 0 0.489498 -1.408402 0.897807 16 6 0 -3.943044 -0.806074 0.487346 17 6 0 -3.470919 -0.247507 -1.767022 18 6 0 2.659022 -0.984273 1.074834 19 6 0 -5.286139 -0.988393 0.208174 20 6 0 -4.810078 -0.419816 -2.100272 21 6 0 -3.203766 2.529766 1.300542 22 6 0 2.417580 -1.300394 2.383229 23 6 0 -5.695402 -0.787355 -1.100640 24 6 0 3.954073 -0.573986 0.498438 25 6 0 -2.799286 3.644584 -0.421967 26 6 0 5.152258 -0.726568 1.207353 27 6 0 3.990509 -0.017028 -0.785795 28 6 0 6.357689 -0.323870 0.655594 29 6 0 5.190543 0.387171 -1.349124 30 6 0 6.379753 0.236122 -0.627238 31 6 0 7.625953 0.652939 -1.204306 32 1 0 -1.530208 -1.997644 1.061657 33 1 0 -0.313023 1.081608 1.107497 34 1 0 -1.735185 0.429379 1.952604 35 1 0 -0.160315 -2.178853 -1.666840 36 1 0 -1.815094 -2.714638 -1.308520 37 1 0 -0.436385 -3.527066 -0.546720 38 1 0 -1.012724 1.183290 -1.366117 39 1 0 -2.758114 0.033301 -2.532459 40 1 0 -5.983040 -1.274843 0.985317 41 1 0 -5.163985 -0.273371 -3.113407 42 1 0 -3.613097 2.120656 2.212780 43 1 0 3.102493 -1.307226 3.218093 44 1 0 -2.866929 4.390549 -1.200585 45 1 0 5.152767 -1.174190 2.194903 46 1 0 3.064225 0.097107 -1.336122 47 1 0 7.280694 -0.446800 1.210504 48 1 0 5.210205 0.820064 -2.342812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447612 0.000000 3 F 8.755346 4.676626 0.000000 4 O 4.599902 4.266376 6.292658 0.000000 5 N 5.073735 3.506598 6.083428 2.957299 0.000000 6 N 2.560114 5.326236 8.705740 3.094923 4.810881 7 N 5.960653 4.643287 6.400513 2.824588 1.353463 8 N 7.159227 4.713917 5.975970 4.773218 2.188179 9 N 9.348039 12.813864 15.748226 9.486662 11.058646 10 C 3.851067 2.891728 5.669524 1.406729 2.467396 11 C 2.834487 3.107314 6.372481 2.392312 3.829917 12 C 3.663063 2.940646 6.368667 2.407091 1.449619 13 C 5.014794 2.369920 4.133587 2.419612 2.855132 14 C 3.920870 4.115339 6.398708 2.823896 5.019498 15 C 1.745048 4.151705 7.838994 3.014553 4.311849 16 C 5.234233 1.352251 3.588345 3.734384 3.369530 17 C 6.251299 3.613608 3.610504 2.745975 3.613081 18 C 2.534346 6.247138 9.962934 4.363011 5.656118 19 C 6.542560 2.333216 2.343797 4.864672 4.395149 20 C 7.400010 4.108183 2.353820 4.133915 4.586357 21 C 5.942856 3.576949 5.813235 4.189452 1.340487 22 C 1.715562 6.006573 10.146952 5.111253 5.867916 23 C 7.497672 3.587469 1.341101 4.989527 4.889828 24 C 3.981617 7.622058 11.115769 5.148924 6.606785 25 C 7.097832 5.188722 6.301245 4.032988 2.089253 26 C 4.705641 8.724170 12.422788 6.530659 7.789060 27 C 4.968937 8.020894 11.039558 4.835897 6.609379 28 C 6.079627 9.992353 13.521558 7.446500 8.794832 29 C 6.287200 9.382035 12.256429 6.007852 7.765121 30 C 6.759446 10.288409 13.446896 7.222862 8.784897 31 C 8.190484 11.681280 14.707483 8.451282 10.023131 32 H 2.775280 2.360267 6.080095 3.304465 4.075740 33 H 3.334541 3.904168 7.419212 2.568642 2.075251 34 H 3.346034 2.317229 6.386501 3.352830 2.059630 35 H 4.387963 4.966498 6.945148 2.534404 5.202437 36 H 4.787584 3.924982 5.467804 3.116323 5.151493 37 H 3.827542 4.629355 7.092709 3.850249 5.928582 38 H 5.212936 4.584268 6.350711 0.972466 2.488879 39 H 6.458437 4.491683 4.493320 2.328601 3.847714 40 H 6.948973 2.570443 2.608375 5.836207 5.085335 41 H 8.352828 5.191097 2.597624 4.752809 5.391993 42 H 5.822918 3.152828 5.825116 4.845605 2.128035 43 H 2.452447 6.815644 11.105676 6.150818 6.683407 44 H 8.043890 6.190776 6.756436 4.633742 3.130106 45 H 4.439304 8.714734 12.667092 7.041152 8.081540 46 H 4.898187 7.387386 10.111370 3.882207 5.891559 47 H 6.780266 10.858733 14.518108 8.493286 9.731313 48 H 7.108247 9.845520 12.366847 6.148331 8.026241 6 7 8 9 10 6 N 0.000000 7 N 5.130265 0.000000 8 N 6.979977 2.254793 0.000000 9 N 7.612547 10.697946 12.767909 0.000000 10 C 3.203381 2.980921 4.424080 10.334279 0.000000 11 C 2.491427 4.471345 5.864654 10.046162 1.558375 12 C 3.551059 2.430197 3.603350 10.353228 1.548997 13 C 4.652168 3.361854 4.203307 11.780244 1.536037 14 C 3.034525 5.407022 6.926109 10.127908 2.553815 15 C 1.297424 4.929549 6.487618 8.869557 2.546986 16 C 5.509463 4.205381 4.389562 12.885806 2.574306 17 C 5.475741 3.644340 4.509971 12.167588 2.548410 18 C 1.379284 6.027062 7.802502 6.864834 4.411189 19 C 6.842340 5.099585 4.859988 14.184195 3.864219 20 C 6.815254 4.634740 4.967945 13.523823 3.842657 21 C 6.049056 2.199934 1.323606 12.300794 3.533929 22 C 2.314159 6.502328 7.984994 7.766155 4.791668 23 C 7.380635 5.253400 5.111361 14.449651 4.328432 24 C 2.458210 6.738686 8.669563 5.389341 5.515962 25 C 6.440668 1.321884 1.355362 11.802739 4.085029 26 C 3.736022 7.974271 9.821092 4.831787 6.818801 27 C 2.841322 6.461797 8.566196 4.832345 5.546845 28 C 4.873828 8.820972 10.747522 3.509326 7.912051 29 C 4.223920 7.475546 9.609663 3.509791 6.841018 30 C 5.069628 8.599544 10.652006 2.595179 7.922538 31 C 6.470770 9.730522 11.798623 1.159993 9.244021 32 H 3.327947 4.961065 5.978740 10.940127 2.140769 33 H 2.963636 2.720377 4.198926 9.368006 2.164682 34 H 3.990770 3.305019 3.917091 10.997445 2.197734 35 H 2.808371 5.334539 7.110485 9.347127 2.829926 36 H 4.068583 5.512318 6.830496 11.091602 2.771296 37 H 3.275026 6.411614 7.883661 10.194417 3.500352 38 H 3.769368 1.992633 4.082508 9.652611 1.934927 39 H 5.246930 3.540000 4.826481 11.463856 2.713404 40 H 7.577858 5.922406 5.387630 15.027220 4.725769 41 H 7.554735 5.218238 5.569424 13.929829 4.711392 42 H 6.374978 3.227743 2.152822 12.896821 3.924985 43 H 3.356716 7.350452 8.732388 7.730777 5.807825 44 H 7.161904 2.101101 2.150388 12.001433 4.923956 45 H 4.091007 8.430882 10.131138 5.633759 7.126031 46 H 2.472406 5.646722 7.817589 5.650010 4.744181 47 H 5.836495 9.802007 11.669110 3.492051 8.899941 48 H 4.856338 7.560054 9.748420 3.492513 7.154008 11 12 13 14 15 11 C 0.000000 12 C 2.549962 0.000000 13 C 2.526740 2.528211 0.000000 14 C 1.532141 3.910885 3.075549 0.000000 15 C 1.507525 2.900558 3.870908 2.495294 0.000000 16 C 3.166987 3.088381 1.393891 3.838024 4.492071 17 C 3.567037 3.638495 1.394848 3.628269 4.912625 18 C 3.672784 4.411545 5.890146 4.293266 2.217670 19 C 4.447796 4.387819 2.448942 4.861080 5.831808 20 C 4.744608 4.798038 2.438513 4.689405 6.168572 21 C 4.829769 2.528396 3.456413 6.032863 5.414015 22 C 3.915461 4.551062 6.181980 4.770534 2.436318 23 C 5.075496 5.073335 2.792495 5.193699 6.529355 24 C 4.941010 5.523366 7.021057 5.352714 3.585949 25 C 5.612396 3.475148 4.082738 6.531266 6.171755 26 C 6.160047 6.702877 8.326531 6.588478 4.722505 27 C 5.225865 5.710049 7.008865 5.442159 4.126441 28 C 7.353917 7.816501 9.424273 7.674040 5.972482 29 C 6.587248 6.980409 8.277343 6.710036 5.511135 30 C 7.538296 7.938129 9.403712 7.727685 6.302803 31 C 8.919003 9.261755 10.705445 9.041685 7.719909 32 H 1.093370 2.820469 2.635075 2.149385 2.110276 33 H 2.842353 1.091645 3.462446 4.184146 2.624530 34 H 2.746416 1.088995 2.863251 4.224679 3.072336 35 H 2.167545 4.191445 3.541565 1.090542 2.755588 36 H 2.171109 4.245535 2.704411 1.092563 3.447502 37 H 2.163678 4.706013 4.018103 1.092474 2.726290 38 H 3.224471 2.424239 2.713666 3.780684 3.754848 39 H 3.754619 3.880250 2.130405 3.633745 4.938847 40 H 5.160707 5.067992 3.424296 5.641657 6.474507 41 H 5.625663 5.706045 3.422494 5.392150 7.024243 42 H 4.987955 2.864167 3.752813 6.272096 5.569083 43 H 4.950316 5.421681 7.181546 5.813783 3.495956 44 H 6.467529 4.458258 4.880712 7.254564 7.021160 45 H 6.338563 6.920605 8.607336 6.861665 4.845967 46 H 4.582873 5.062858 6.147768 4.727698 3.726421 47 H 8.289245 8.742241 10.415556 8.629907 6.866062 48 H 7.054415 7.379916 8.513135 7.064599 6.144326 16 17 18 19 20 16 C 0.000000 17 C 2.370037 0.000000 18 C 6.630548 6.796702 0.000000 19 C 1.383865 2.783043 7.992290 0.000000 20 C 2.756214 1.390717 8.135562 2.424631 0.000000 21 C 3.512215 4.146633 6.838984 4.231665 4.779729 22 C 6.655543 7.280630 1.367524 8.010961 8.550804 23 C 2.364912 2.384077 8.635269 1.385968 1.384972 24 C 7.900534 7.769775 1.475712 9.254054 9.142615 25 C 4.684378 4.172365 7.311625 5.295847 4.835219 26 C 9.124103 9.134308 2.510020 10.489378 10.501554 27 C 8.073707 7.529199 2.484021 9.380177 8.907324 28 C 10.313386 10.123065 3.780480 11.671354 11.503175 29 C 9.392490 8.694734 3.763646 10.680741 10.061207 30 C 10.434970 9.928180 4.269690 11.759693 11.305415 31 C 11.782704 11.147558 5.704853 13.092410 12.514330 32 H 2.751627 3.851074 4.310075 3.981714 4.821296 33 H 4.138235 4.472328 3.619666 5.461279 5.724296 34 H 2.923690 4.160116 4.698718 4.202665 5.157704 35 H 4.564436 3.834089 4.110044 5.586318 4.990228 36 H 3.375784 3.006446 5.356515 4.162744 3.855258 37 H 4.557383 4.631743 4.321664 5.525834 5.585492 38 H 3.997458 2.872391 4.913074 5.045461 4.186745 39 H 3.350796 1.082977 6.587366 3.865984 2.145380 40 H 2.151582 3.865429 8.647409 1.082440 3.409952 41 H 3.839257 2.163306 8.902033 3.399864 1.083115 42 H 3.413464 4.633274 7.090485 4.060012 5.146764 43 H 7.572828 8.317699 2.212357 8.917983 9.575035 44 H 5.568845 4.711393 8.037561 6.063843 5.265442 45 H 9.262021 9.535385 2.740326 10.627906 10.875473 46 H 7.296752 6.558396 2.673253 8.561060 7.928165 47 H 11.252747 11.158072 4.654797 12.618371 12.535898 48 H 9.717823 8.765453 4.630818 10.952227 10.099614 21 22 23 24 25 21 C 0.000000 22 C 6.887806 0.000000 23 C 4.793456 8.844265 0.000000 24 C 7.842915 2.537896 9.783402 0.000000 25 C 2.091282 7.716062 5.337619 8.015693 0.000000 26 C 8.968586 3.031572 11.090638 1.400531 9.218932 27 C 7.911798 3.763489 9.721595 1.400280 7.722764 28 C 9.999031 4.411664 12.189183 2.421699 10.037926 29 C 9.059573 4.946479 10.951943 2.422017 8.678002 30 C 10.040965 5.207937 12.127695 2.794163 9.793595 31 C 11.272957 6.619144 13.399392 4.229348 10.874171 32 H 4.832733 4.221106 4.846563 5.693976 5.970464 33 H 3.238954 3.841564 6.110556 4.617364 3.884535 34 H 2.644531 4.519182 5.146461 5.957265 4.136235 35 H 6.343426 4.880603 5.735333 4.918558 6.513547 36 H 6.019916 5.791771 4.337560 6.413328 6.495715 37 H 6.910571 4.657014 5.955678 5.393437 7.551916 38 H 3.704691 5.656259 5.087376 5.588708 3.184523 39 H 4.595959 7.261579 3.369160 7.389763 4.182970 40 H 4.722159 8.516174 2.161388 9.973689 6.026401 41 H 5.584172 9.420610 2.144251 9.811971 5.309051 42 H 1.080325 6.935539 4.875580 8.213533 3.150641 43 H 7.626822 1.079885 9.814514 2.942678 8.520649 44 H 3.135540 8.553163 5.900927 8.605775 1.080410 45 H 9.184270 2.744567 11.344295 2.162199 9.659386 46 H 7.222018 4.025510 8.807315 2.146580 6.913829 47 H 10.899172 5.074819 13.184704 3.404353 11.000471 48 H 9.326951 5.884773 11.093198 3.404988 8.707439 26 27 28 29 30 26 C 0.000000 27 C 2.413658 0.000000 28 C 1.385521 2.788422 0.000000 29 C 2.788808 1.385929 2.426252 0.000000 30 C 2.408161 2.407844 1.399906 1.399341 0.000000 31 C 3.719987 3.720277 2.453951 2.454145 1.435186 32 H 6.803838 6.149328 8.073743 7.527796 8.391041 33 H 5.757497 4.828244 6.832129 6.066833 6.965443 34 H 7.023424 6.362522 8.230689 7.672607 8.517344 35 H 6.212370 4.762254 7.163730 5.942820 7.048784 36 H 7.669813 6.423033 8.738872 7.661711 8.736512 37 H 6.492495 5.654637 7.606936 6.901263 7.786386 38 H 6.948188 5.177826 7.789855 6.254168 7.489445 39 H 8.782800 6.971175 9.663805 8.044045 9.336574 40 H 11.150999 10.207381 12.381707 11.535202 12.558742 41 H 11.193713 9.449246 12.122577 10.524508 11.819412 42 H 9.270869 8.448430 10.383502 9.653818 10.558135 43 H 2.929467 4.299337 4.257898 5.300038 5.282890 44 H 9.812769 8.162307 10.524483 8.998443 10.153282 45 H 1.084261 3.402121 2.131749 3.872906 3.385108 46 H 3.392283 1.083461 3.871828 2.146051 3.393312 47 H 2.146746 3.872368 1.083963 3.408215 2.157631 48 H 3.872867 2.147716 3.408187 1.084066 2.156855 31 32 33 34 35 31 C 0.000000 32 H 9.797728 0.000000 33 H 8.279827 3.311410 0.000000 34 H 9.881648 2.593500 1.778245 0.000000 35 H 8.298130 3.058454 4.283792 4.731117 0.000000 36 H 10.024211 2.492585 4.743926 4.530580 1.775881 37 H 9.105282 2.474360 4.898115 4.856641 1.774419 38 H 8.656455 4.034876 2.572681 3.479115 3.481529 39 H 10.486983 4.306990 4.508514 4.617256 3.520154 40 H 13.918172 4.511761 6.141408 4.678065 6.461835 41 H 12.964769 5.797294 6.571440 6.157515 5.546182 42 H 11.838366 4.756459 3.632046 2.540602 6.742324 43 H 6.622805 5.156434 4.671926 5.293429 5.938705 44 H 11.138687 6.907502 4.774806 5.187902 7.120408 45 H 4.583630 6.828212 6.012149 7.076301 6.644640 46 H 4.597356 5.589825 4.283260 5.827561 3.960685 47 H 2.675805 8.947584 7.746688 9.088701 8.163806 48 H 2.675812 8.059966 6.517597 8.175676 6.188127 36 37 38 39 40 36 H 0.000000 37 H 1.772348 0.000000 38 H 3.980070 4.815707 0.000000 39 H 3.152535 4.691460 2.393578 0.000000 40 H 4.970561 6.179404 6.022931 4.948347 0.000000 41 H 4.520229 6.286860 4.733693 2.493945 4.298062 42 H 6.245993 7.042947 4.522068 5.254078 4.318878 43 H 6.830351 5.623626 6.644747 8.319410 9.355921 44 H 7.183432 8.308052 3.708368 4.557559 6.825320 45 H 7.949719 6.655160 7.500124 9.294516 11.201761 46 H 5.631556 5.100202 4.219267 5.944319 9.440569 47 H 9.706798 8.492891 8.836116 10.724642 13.291464 48 H 7.932131 7.348977 6.309573 8.009311 11.863971 41 42 43 44 45 41 H 0.000000 42 H 6.041927 0.000000 43 H 10.463814 7.606588 0.000000 44 H 5.539630 4.166563 9.360736 0.000000 45 H 11.637225 9.364652 2.295265 10.334951 0.000000 46 H 8.426117 7.827904 4.765972 7.323293 4.294920 47 H 13.175595 11.237040 4.714670 11.497285 2.454834 48 H 10.460078 10.014769 6.315970 8.904670 4.956935 46 47 48 46 H 0.000000 47 H 4.955779 0.000000 48 H 2.478168 4.303246 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833770 0.0627179 0.0596615 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08836 -24.85692 -24.84645 -19.27790 -14.55683 Alpha occ. eigenvalues -- -14.49436 -14.46444 -14.46242 -14.45658 -10.40438 Alpha occ. eigenvalues -- -10.40042 -10.38851 -10.37842 -10.37813 -10.35976 Alpha occ. eigenvalues -- -10.35686 -10.35498 -10.35261 -10.35101 -10.34134 Alpha occ. eigenvalues -- -10.33733 -10.33069 -10.33024 -10.32942 -10.32468 Alpha occ. eigenvalues -- -10.32200 -10.32187 -10.32004 -10.31786 -10.31457 Alpha occ. eigenvalues -- -10.29178 -8.10798 -6.05702 -6.05334 -6.05038 Alpha occ. eigenvalues -- -1.34360 -1.33641 -1.20226 -1.14343 -1.08221 Alpha occ. eigenvalues -- -1.02020 -1.01917 -0.98446 -0.98354 -0.95883 Alpha occ. eigenvalues -- -0.92928 -0.91072 -0.90153 -0.87436 -0.86835 Alpha occ. eigenvalues -- -0.86676 -0.84668 -0.82982 -0.77249 -0.75538 Alpha occ. eigenvalues -- -0.73704 -0.73621 -0.73451 -0.72345 -0.70349 Alpha occ. eigenvalues -- -0.69650 -0.68332 -0.66113 -0.65501 -0.64107 Alpha occ. eigenvalues -- -0.63586 -0.63135 -0.61359 -0.61001 -0.59134 Alpha occ. eigenvalues -- -0.58652 -0.57777 -0.56946 -0.56604 -0.56035 Alpha occ. eigenvalues -- -0.55649 -0.54783 -0.53999 -0.53727 -0.53083 Alpha occ. eigenvalues -- -0.52683 -0.52428 -0.52203 -0.51892 -0.51289 Alpha occ. eigenvalues -- -0.50289 -0.49420 -0.48994 -0.47959 -0.47679 Alpha occ. eigenvalues -- -0.46542 -0.46319 -0.45790 -0.45380 -0.45010 Alpha occ. eigenvalues -- -0.44890 -0.44613 -0.44332 -0.44053 -0.43191 Alpha occ. eigenvalues -- -0.42284 -0.41302 -0.38804 -0.37998 -0.37770 Alpha occ. eigenvalues -- -0.37538 -0.36361 -0.35890 -0.35428 -0.34952 Alpha occ. eigenvalues -- -0.34180 -0.32665 -0.30302 Alpha virt. eigenvalues -- -0.00103 0.03782 0.05124 0.05330 0.06213 Alpha virt. eigenvalues -- 0.06860 0.08522 0.10502 0.11032 0.11668 Alpha virt. eigenvalues -- 0.15651 0.16274 0.17414 0.18090 0.18175 Alpha virt. eigenvalues -- 0.19781 0.20211 0.20692 0.21165 0.22279 Alpha virt. eigenvalues -- 0.22296 0.22892 0.22987 0.23341 0.24273 Alpha virt. eigenvalues -- 0.24716 0.24965 0.25105 0.25824 0.26020 Alpha virt. eigenvalues -- 0.26514 0.27434 0.27839 0.28269 0.28725 Alpha virt. eigenvalues -- 0.29267 0.29735 0.30069 0.31126 0.32127 Alpha virt. eigenvalues -- 0.32784 0.33031 0.33579 0.34489 0.34932 Alpha virt. eigenvalues -- 0.36506 0.37563 0.37970 0.37995 0.39812 Alpha virt. eigenvalues -- 0.40474 0.41028 0.42073 0.43006 0.44436 Alpha virt. eigenvalues -- 0.45279 0.45835 0.46614 0.47810 0.48053 Alpha virt. eigenvalues -- 0.51085 0.51519 0.51873 0.53042 0.56103 Alpha virt. eigenvalues -- 0.56375 0.57613 0.57801 0.58561 0.59539 Alpha virt. eigenvalues -- 0.59615 0.59838 0.60228 0.60871 0.61868 Alpha virt. eigenvalues -- 0.61993 0.62499 0.62655 0.62883 0.64020 Alpha virt. eigenvalues -- 0.64366 0.65111 0.65380 0.66141 0.66226 Alpha virt. eigenvalues -- 0.66419 0.66688 0.67201 0.67504 0.67924 Alpha virt. eigenvalues -- 0.68850 0.68924 0.69732 0.69916 0.70886 Alpha virt. eigenvalues -- 0.71350 0.72713 0.72992 0.73090 0.73374 Alpha virt. eigenvalues -- 0.73902 0.74206 0.74316 0.74624 0.75776 Alpha virt. eigenvalues -- 0.76559 0.77785 0.78717 0.79838 0.80367 Alpha virt. eigenvalues -- 0.80518 0.81702 0.82491 0.82573 0.84005 Alpha virt. eigenvalues -- 0.84632 0.85246 0.86124 0.86527 0.86930 Alpha virt. eigenvalues -- 0.87126 0.87717 0.88089 0.88728 0.89209 Alpha virt. eigenvalues -- 0.89595 0.90363 0.90711 0.91037 0.91696 Alpha virt. eigenvalues -- 0.91970 0.92302 0.92384 0.93664 0.94184 Alpha virt. eigenvalues -- 0.94798 0.94887 0.95938 0.96165 0.96263 Alpha virt. eigenvalues -- 0.97088 0.97482 0.97982 0.98553 0.99436 Alpha virt. eigenvalues -- 1.00265 1.01144 1.01744 1.02902 1.03702 Alpha virt. eigenvalues -- 1.03741 1.04505 1.06075 1.06177 1.06748 Alpha virt. eigenvalues -- 1.07379 1.07820 1.08398 1.09888 1.10675 Alpha virt. eigenvalues -- 1.11942 1.12685 1.13012 1.15074 1.16709 Alpha virt. eigenvalues -- 1.17612 1.19434 1.20413 1.21293 1.21744 Alpha virt. eigenvalues -- 1.23068 1.23799 1.24539 1.24912 1.25805 Alpha virt. eigenvalues -- 1.26840 1.27458 1.29121 1.29829 1.30134 Alpha virt. eigenvalues -- 1.31039 1.31246 1.31850 1.33728 1.35275 Alpha virt. eigenvalues -- 1.35782 1.36765 1.37324 1.39013 1.39428 Alpha virt. eigenvalues -- 1.40396 1.40976 1.42651 1.43251 1.44170 Alpha virt. eigenvalues -- 1.44716 1.45269 1.45471 1.46005 1.46269 Alpha virt. eigenvalues -- 1.46427 1.47208 1.47797 1.48295 1.49632 Alpha virt. eigenvalues -- 1.50954 1.51332 1.51560 1.52737 1.53486 Alpha virt. eigenvalues -- 1.54122 1.55674 1.56473 1.57228 1.58422 Alpha virt. eigenvalues -- 1.59800 1.60010 1.60353 1.61454 1.62297 Alpha virt. eigenvalues -- 1.65267 1.66968 1.68747 1.70628 1.71325 Alpha virt. eigenvalues -- 1.72630 1.74072 1.75789 1.76816 1.78631 Alpha virt. eigenvalues -- 1.80272 1.81458 1.83276 1.83317 1.83613 Alpha virt. eigenvalues -- 1.84507 1.85258 1.85507 1.86541 1.87928 Alpha virt. eigenvalues -- 1.88472 1.88809 1.89252 1.89790 1.90103 Alpha virt. eigenvalues -- 1.90490 1.91373 1.93176 1.93855 1.94382 Alpha virt. eigenvalues -- 1.95357 1.96650 1.97274 1.98319 1.99627 Alpha virt. eigenvalues -- 1.99992 2.00563 2.00724 2.01378 2.01720 Alpha virt. eigenvalues -- 2.01956 2.02398 2.03555 2.04143 2.04856 Alpha virt. eigenvalues -- 2.05049 2.05948 2.06477 2.06964 2.08430 Alpha virt. eigenvalues -- 2.09033 2.09185 2.10541 2.12120 2.13495 Alpha virt. eigenvalues -- 2.13735 2.14483 2.14822 2.15013 2.16688 Alpha virt. eigenvalues -- 2.16990 2.17909 2.18880 2.19352 2.20456 Alpha virt. eigenvalues -- 2.20736 2.21386 2.23079 2.23821 2.24535 Alpha virt. eigenvalues -- 2.26253 2.26976 2.28988 2.30069 2.31044 Alpha virt. eigenvalues -- 2.31848 2.32833 2.33141 2.34006 2.34286 Alpha virt. eigenvalues -- 2.35568 2.35772 2.36378 2.36905 2.37617 Alpha virt. eigenvalues -- 2.38488 2.39298 2.39622 2.40915 2.41720 Alpha virt. eigenvalues -- 2.43412 2.43829 2.44173 2.45567 2.46358 Alpha virt. eigenvalues -- 2.47276 2.48457 2.48579 2.49426 2.49702 Alpha virt. eigenvalues -- 2.50681 2.52476 2.53722 2.54233 2.55032 Alpha virt. eigenvalues -- 2.56396 2.57220 2.57464 2.58229 2.58709 Alpha virt. eigenvalues -- 2.58942 2.61021 2.61789 2.62355 2.64216 Alpha virt. eigenvalues -- 2.64748 2.65720 2.66372 2.66670 2.67116 Alpha virt. eigenvalues -- 2.67381 2.67870 2.68482 2.69575 2.69971 Alpha virt. eigenvalues -- 2.70309 2.72509 2.73176 2.74282 2.74491 Alpha virt. eigenvalues -- 2.75471 2.76982 2.77630 2.78380 2.78596 Alpha virt. eigenvalues -- 2.80298 2.81639 2.83237 2.84138 2.84789 Alpha virt. eigenvalues -- 2.85505 2.86512 2.88041 2.88755 2.90506 Alpha virt. eigenvalues -- 2.91692 2.91838 2.92729 2.94611 2.97326 Alpha virt. eigenvalues -- 2.98524 3.00100 3.00155 3.02095 3.03184 Alpha virt. eigenvalues -- 3.05668 3.06315 3.10285 3.13218 3.13992 Alpha virt. eigenvalues -- 3.14326 3.15596 3.17660 3.19090 3.21406 Alpha virt. eigenvalues -- 3.22597 3.26433 3.27757 3.27995 3.28488 Alpha virt. eigenvalues -- 3.32737 3.34290 3.34897 3.39712 3.40697 Alpha virt. eigenvalues -- 3.44659 3.45162 3.47679 3.48949 3.54693 Alpha virt. eigenvalues -- 3.55721 3.56419 3.56849 3.58841 3.60809 Alpha virt. eigenvalues -- 3.62978 3.64951 3.66011 3.87319 3.89204 Alpha virt. eigenvalues -- 3.92805 4.04964 4.11937 4.14425 4.17147 Alpha virt. eigenvalues -- 4.17527 4.19042 4.22708 4.23993 4.24175 Alpha virt. eigenvalues -- 4.26212 4.27518 4.31899 4.36463 4.40580 Alpha virt. eigenvalues -- 4.45359 4.45809 4.50392 4.51371 4.52671 Alpha virt. eigenvalues -- 4.52861 4.57271 4.61077 4.68819 4.72545 Alpha virt. eigenvalues -- 4.72852 4.84718 4.95290 4.99722 5.39672 Alpha virt. eigenvalues -- 5.81489 Condensed to atoms (all electrons): 1 2 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18 C -0.000061 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000166 0.366797 0.004844 -0.000027 20 C 0.000002 -0.000058 -0.026187 0.004653 0.376585 0.000005 21 C 0.000000 0.001042 -0.000000 0.000002 0.000000 0.393863 22 C -0.000055 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002670 -0.026780 -0.032500 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000349 0.000025 -0.000000 0.000000 0.004974 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004068 -0.000166 -0.000016 0.000005 0.000000 -0.000005 33 H 0.000000 0.000499 -0.000017 -0.000000 -0.000000 -0.000035 34 H -0.000007 0.000107 -0.000033 -0.000000 0.000000 0.001247 35 H -0.026358 -0.000147 0.000046 0.000000 -0.000000 0.000000 36 H -0.026043 -0.000044 0.000017 -0.000001 -0.000002 -0.000000 37 H 0.556221 0.000003 0.000007 0.000000 0.000000 0.000000 38 H 0.000003 0.347108 -0.000407 -0.000000 0.000001 -0.000016 39 H 0.000007 -0.000407 0.518004 0.000008 -0.003912 0.000000 40 H 0.000000 -0.000000 0.000008 0.497725 -0.000093 0.000009 41 H 0.000000 0.000001 -0.003912 -0.000093 0.513206 -0.000000 42 H 0.000000 -0.000016 0.000000 0.000009 -0.000000 0.457391 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000082 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.027271 0.000000 -0.000014 0.000104 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000464 -0.000000 -0.000000 5 N 0.000000 0.004529 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003634 -0.000000 0.000015 0.015552 0.000001 -0.000004 7 N 0.000000 -0.044509 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.037745 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000516 0.000510 10 C 0.000000 0.000004 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000029 0.000000 0.000000 -0.000057 0.000000 0.000000 12 C 0.000000 -0.000120 0.000000 -0.000002 -0.000000 0.000000 13 C -0.000000 0.000007 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000001 -0.000000 -0.000000 15 C 0.002104 -0.000000 -0.000001 -0.000331 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000014 -0.000000 -0.000000 0.000000 0.000000 18 C -0.005636 0.000000 -0.008975 -0.009392 -0.000147 -0.000141 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005511 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.366942 -0.000000 0.004305 0.000610 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005349 0.000000 -0.033382 -0.039691 0.002240 0.002492 25 C 0.000000 0.405217 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002374 -0.000000 0.376851 0.004091 -0.025154 0.000423 27 C -0.000176 0.000000 0.004099 0.378987 0.000481 -0.025473 28 C 0.000090 -0.000000 -0.029648 0.000394 0.381646 0.003412 29 C 0.000002 -0.000000 0.000460 -0.032332 0.003346 0.382326 30 C -0.000000 -0.000000 0.003051 0.003327 -0.037947 -0.038848 31 C 0.000000 0.000000 -0.000184 -0.000172 -0.004078 -0.004201 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000002 -0.000000 0.000035 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000097 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000082 -0.000000 -0.000000 0.000000 0.000000 43 H 0.459215 -0.000000 0.001692 -0.000008 -0.000001 0.000000 44 H -0.000000 0.489606 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001692 -0.000000 0.527839 -0.000115 -0.003672 0.000013 46 H -0.000008 -0.000000 -0.000115 0.519434 0.000012 -0.003782 47 H -0.000001 0.000000 -0.003672 0.000012 0.508031 -0.000114 48 H 0.000000 0.000000 0.000013 -0.003782 -0.000114 0.509619 Mulliken charges: 1 1 S 0.282117 2 F -0.305144 3 F -0.304457 4 O -0.589604 5 N -0.275423 6 N -0.458740 7 N -0.327127 8 N -0.514312 9 N -0.518685 10 C 0.242938 11 C -0.132278 12 C -0.104432 13 C -0.007481 14 C -0.359324 15 C 0.047415 16 C 0.338056 17 C -0.151325 18 C 0.243084 19 C -0.245226 20 C -0.193670 21 C 0.261715 22 C -0.381932 23 C 0.367460 24 C 0.069080 25 C 0.202778 26 C -0.160071 27 C -0.150884 28 C -0.121314 29 C -0.116529 30 C 0.042685 31 C 0.267303 32 H 0.151054 33 H 0.188807 34 H 0.177191 35 H 0.151951 36 H 0.135192 37 H 0.139032 38 H 0.347747 39 H 0.159566 40 H 0.182466 41 H 0.167700 42 H 0.203567 43 H 0.202425 44 H 0.177588 45 H 0.157668 46 H 0.162769 47 H 0.174836 48 H 0.173768 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.282117 2 F -0.305144 3 F -0.304457 4 O -0.241857 5 N -0.275423 6 N -0.458740 7 N -0.327127 8 N -0.514312 9 N -0.518685 10 C 0.242938 11 C 0.018775 12 C 0.261566 13 C -0.007481 14 C 0.066851 15 C 0.047415 16 C 0.338056 17 C 0.008241 18 C 0.243084 19 C -0.062760 20 C -0.025969 21 C 0.465282 22 C -0.179507 23 C 0.367460 24 C 0.069080 25 C 0.380366 26 C -0.002403 27 C 0.011885 28 C 0.053522 29 C 0.057239 30 C 0.042685 31 C 0.267303 Electronic spatial extent (au): = 17328.4448 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9672 Y= -3.3642 Z= 5.4649 Tot= 8.1152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.1098 YY= -189.4656 ZZ= -165.5025 XY= -5.2454 XZ= 26.2804 YZ= -6.6703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0839 YY= 12.5604 ZZ= 36.5235 XY= -5.2454 XZ= 26.2804 YZ= -6.6703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -596.2135 YYY= 10.8326 ZZZ= -37.1190 XYY= 12.3615 XXY= -156.0544 XXZ= 229.6983 XZZ= -32.2683 YZZ= 15.2228 YYZ= -34.1047 XYZ= 20.2436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25596.2673 YYYY= -2850.7621 ZZZZ= -1913.7192 XXXY= -694.0932 XXXZ= 1677.8356 YYYX= 397.5010 YYYZ= 89.5915 ZZZX= 49.7823 ZZZY= 174.8767 XXYY= -3867.5916 XXZZ= -3387.7405 YYZZ= -783.7603 XXYZ= 83.9171 YYXZ= 59.8076 ZZXY= -32.8202 N-N= 3.102886443630D+03 E-N=-1.040639514695D+04 KE= 1.781640477997D+03 ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 19 01:01:42 2023. Job cpu time: 2 days 8 hours 44 minutes 47.2 seconds. Elapsed time: 0 days 14 hours 12 minutes 7.6 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1